#------------------------------------------------------------------------------ #$Date: 2019-10-12 06:20:40 +0300 (Sat, 12 Oct 2019) $ #$Revision: 219312 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/45/7234571.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_7234571 loop_ _publ_author_name 'Chen, Yali' 'Huang, Zengfang' 'Liu, Xiaobo' 'Mao, Liucheng' 'Yuan, Jinying' 'Zhang, Xiaoyong' 'Tao, Lei' 'Wei, Yen' _publ_section_title ; A novel AIE-active dye for fluorescent nanoparticles by one-pot combination of Hantzsch reaction and RAFT polymerization: synthesis, molecular structure and application in cell imaging ; _journal_issue 56 _journal_name_full 'RSC Advances' _journal_page_first 32601 _journal_paper_doi 10.1039/C9RA06452D _journal_volume 9 _journal_year 2019 _chemical_formula_moiety 'C42 H29 N O' _chemical_formula_sum 'C42 H29 N O' _chemical_formula_weight 563.66 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2019-01-16 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-01-26 deposited with the CCDC. 2019-10-03 downloaded from the CCDC. ; _cell_angle_alpha 91.818(10) _cell_angle_beta 92.824(7) _cell_angle_gamma 100.708(11) _cell_formula_units_Z 2 _cell_length_a 5.4879(5) _cell_length_b 9.4465(18) _cell_length_c 29.547(2) _cell_measurement_reflns_used 1919 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 28.1980 _cell_measurement_theta_min 2.2700 _cell_volume 1502.0(3) _computing_cell_refinement 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)' _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_environment N~2~ _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2684 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -40.00 62.00 1.00 4.00 -- -11.59 57.00 0.00 102 2 \w -15.00 75.00 1.00 4.00 -- 11.74 57.00 150.00 90 3 \w -3.00 29.00 1.00 4.00 -- -11.59 -99.00 0.00 32 4 \w -78.00 11.00 1.00 4.00 -- -11.59 -57.00-150.00 89 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0390872000 _diffrn_orient_matrix_UB_12 0.0521120000 _diffrn_orient_matrix_UB_13 -0.0161936000 _diffrn_orient_matrix_UB_21 0.0334425000 _diffrn_orient_matrix_UB_22 0.0536490000 _diffrn_orient_matrix_UB_23 0.0176968000 _diffrn_orient_matrix_UB_31 0.1212890000 _diffrn_orient_matrix_UB_32 -0.0159933000 _diffrn_orient_matrix_UB_33 0.0018070000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0538 _diffrn_reflns_av_unetI/netI 0.0947 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 10464 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 2.072 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.074 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.21675 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.246 _exptl_crystal_description block _exptl_crystal_F_000 592 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.281 _refine_diff_density_min -0.326 _refine_diff_density_rms 0.069 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.170 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 463 _refine_ls_number_reflns 5302 _refine_ls_number_restraints 18 _refine_ls_restrained_S_all 1.169 _refine_ls_R_factor_all 0.1388 _refine_ls_R_factor_gt 0.0878 _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^)+(0.0423P)^2^+4.5952P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2189 _refine_ls_wR_factor_ref 0.2347 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3900 _reflns_number_total 5302 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 2sc1_a.res in P-1 2sc1.res created by SHELXL-2018/3 at 17:26:35 on 16-Jan-2019 REM Old TITL 2SC1 in P-1 REM SHELXT solution in P-1: R1 0.289, Rweak 0.080, Alpha 0.128 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C43 N2 O CELL 0.71073 5.4879 9.4465 29.5473 91.818 92.824 100.708 ZERR 2 0.0005 0.0018 0.0022 0.01 0.007 0.011 LATT 1 SFAC C H N O UNIT 84 58 2 2 ISOR 0.002 0.004 C30 C31 ISOR 0.002 0.004 C33 L.S. 20 PLAN 20 SIZE 0.1 0.11 0.12 BOND $H list 4 fmap 2 acta OMIT -3 50 REM REM REM WGHT 0.042300 4.595200 FVAR 0.57345 0.50631 0.49353 0.50699 0.48849 0.54023 0.45785 O1 4 -0.239608 0.698540 0.668797 11.00000 0.03786 0.04195 = 0.06740 0.02416 0.03386 0.01643 C9 1 1.001545 0.161769 0.178576 11.00000 0.01416 0.01841 = 0.01949 0.00005 0.00443 0.00195 C35 1 0.336593 0.752837 0.538701 11.00000 0.01831 0.01506 = 0.03138 0.00175 0.00348 0.00377 C19 1 1.229497 0.172042 0.085276 11.00000 0.02213 0.01830 = 0.02967 0.00308 0.00337 0.00757 AFIX 43 H19 2 1.328213 0.131339 0.105685 11.00000 -1.20000 AFIX 0 C8 1 1.063715 0.292369 0.151141 11.00000 0.00783 0.02585 = 0.02619 0.00183 0.00120 -0.00143 C26 1 0.771998 0.585057 0.342909 11.00000 0.01800 0.01588 = 0.02745 0.00242 0.00142 0.00176 AFIX 43 H26 2 0.641028 0.516007 0.351723 11.00000 -1.20000 AFIX 0 C14 1 1.077608 0.262250 0.101248 11.00000 0.01415 0.01335 = 0.02550 0.00153 0.00114 -0.00165 C29 1 0.707823 0.717983 0.414705 11.00000 0.02202 0.01474 = 0.02469 0.00089 -0.00439 0.00833 C21 1 1.181851 0.572192 0.243919 11.00000 0.01364 0.02264 = 0.02821 0.00473 -0.00002 0.00020 AFIX 43 H21 2 1.335597 0.616971 0.234570 11.00000 -1.20000 AFIX 0 C1 1 1.103472 0.428924 0.169090 11.00000 0.00948 0.02361 = 0.02268 0.00249 -0.00050 0.00219 C2 1 1.207735 0.554847 0.142064 11.00000 0.01566 0.01910 = 0.02064 0.00100 -0.00010 0.00226 C20 1 1.032067 0.465637 0.215193 11.00000 0.01397 0.02017 = 0.02222 0.00182 0.00038 0.00399 C27 1 0.834663 0.701106 0.372165 11.00000 0.02254 0.01160 = 0.02431 0.00119 -0.00166 -0.00010 C10 1 0.800153 0.052719 0.165225 11.00000 0.02080 0.01818 = 0.02597 0.00213 -0.00397 0.00336 AFIX 43 H10 2 0.705093 0.060956 0.138839 11.00000 -1.20000 AFIX 0 C3 1 1.099006 0.677066 0.140569 11.00000 0.01243 0.02721 = 0.02487 0.00045 -0.00112 0.00402 AFIX 43 H3 2 0.964606 0.682695 0.158078 11.00000 -1.20000 AFIX 0 C22 1 1.107566 0.611858 0.285292 11.00000 0.02075 0.01610 = 0.02345 0.00028 -0.00489 -0.00325 AFIX 43 H22 2 1.212890 0.681035 0.303762 11.00000 -1.20000 AFIX 0 C24 1 0.725096 0.441153 0.272505 11.00000 0.01839 0.01667 = 0.02743 0.00265 0.00549 -0.00217 AFIX 43 H24 2 0.573035 0.394690 0.282119 11.00000 -1.20000 AFIX 0 C23 1 0.871815 0.548595 0.300268 11.00000 0.01877 0.01324 = 0.02202 0.00023 -0.00377 0.00299 C32 1 0.464093 0.743872 0.496210 11.00000 0.01793 0.01177 = 0.03068 -0.00203 -0.00187 0.00530 C7 1 1.418183 0.553248 0.117334 11.00000 0.01578 0.02406 = 0.03069 0.00166 0.00285 0.00484 AFIX 43 H7 2 1.499707 0.475512 0.119265 11.00000 -1.20000 AFIX 0 C6 1 1.507660 0.666622 0.089795 11.00000 0.02083 0.02839 = 0.02662 0.00177 0.00330 -0.00180 AFIX 43 H6 2 1.645087 0.662735 0.072921 11.00000 -1.20000 AFIX 0 N1 3 1.178658 0.918454 0.356559 11.00000 0.07830 0.02725 = 0.03481 -0.00780 0.01737 -0.01908 C00N 1 1.145600 0.143907 0.217289 11.00000 0.01911 0.02835 = 0.02420 0.00319 -0.00052 -0.00308 AFIX 43 H00N 2 1.280316 0.215565 0.226773 11.00000 -1.20000 AFIX 0 C25 1 0.802355 0.402032 0.230511 11.00000 0.01673 0.01945 = 0.02743 -0.00365 -0.00242 0.00150 AFIX 43 H25 2 0.698325 0.331771 0.212209 11.00000 -1.20000 AFIX 0 C5 1 1.391547 0.785395 0.087558 11.00000 0.02919 0.02531 = 0.02573 0.00225 -0.00157 -0.00322 AFIX 43 H5 2 1.449675 0.860507 0.068965 11.00000 -1.20000 AFIX 0 C4 1 1.188412 0.790999 0.113262 11.00000 0.02425 0.02456 = 0.03269 0.00298 -0.00612 0.00466 AFIX 43 H4 2 1.111685 0.870824 0.112292 11.00000 -1.20000 AFIX 0 C15 1 0.932196 0.322499 0.069547 11.00000 0.02071 0.02748 = 0.02965 0.00251 -0.00205 0.00976 AFIX 43 H15 2 0.829754 0.383755 0.079562 11.00000 -1.20000 AFIX 0 C40 1 0.093017 0.761777 0.620019 11.00000 0.02222 0.02716 = 0.03222 0.00833 0.00848 0.01148 C13 1 1.090643 0.020216 0.241982 11.00000 0.02174 0.03710 = 0.02612 0.00512 -0.00356 0.00666 AFIX 43 H13 2 1.192838 0.007989 0.267046 11.00000 -1.20000 AFIX 0 C12 1 0.883667 -0.085419 0.229430 11.00000 0.03705 0.01731 = 0.03034 0.00894 0.00089 0.00589 AFIX 43 H12 2 0.842623 -0.166297 0.246636 11.00000 -1.20000 AFIX 0 C17 1 1.092188 0.202873 0.008618 11.00000 0.03904 0.02532 = 0.02216 -0.00136 0.00239 -0.00226 AFIX 43 H17 2 1.098475 0.183802 -0.022332 11.00000 -1.20000 AFIX 0 C28 1 1.029365 0.819684 0.362925 11.00000 0.04813 0.01629 = 0.02169 -0.00399 0.00554 -0.00012 C16 1 0.939067 0.292347 0.024087 11.00000 0.03444 0.02826 = 0.02763 0.00310 -0.00447 0.00302 AFIX 43 H16 2 0.840160 0.332291 0.003508 11.00000 -1.20000 AFIX 0 C18 1 1.235666 0.141930 0.039202 11.00000 0.03324 0.02453 = 0.03608 0.00225 0.01143 0.00812 AFIX 43 H18 2 1.336915 0.080415 0.028879 11.00000 -1.20000 AFIX 0 C11 1 0.740330 -0.068113 0.191007 11.00000 0.02169 0.02115 = 0.03489 -0.00146 -0.00098 -0.00211 AFIX 43 H11 2 0.601955 -0.138216 0.182264 11.00000 -1.20000 AFIX 0 C41 1 -0.038744 0.764662 0.662608 11.00000 0.03435 0.05252 = 0.03383 0.01793 0.01007 0.02551 AFIX 43 H41 2 0.043335 0.823520 0.686596 11.00000 -1.20000 AFIX 0 PART 1 C34B 1 0.575064 0.592705 0.437011 21.00000 0.01248 0.01509 = 0.02297 -0.00029 -0.00107 0.00086 H34B 2 0.582755 0.477656 0.423878 21.00000 -1.20000 C33 1 0.343324 0.669042 0.454485 31.00000 0.01774 0.02008 = 0.02079 -0.00008 0.00068 0.00179 H33 2 0.173189 0.604357 0.452637 31.00000 -1.20000 PART 0 PART 2 C34 1 0.465529 0.655291 0.415759 -21.00000 0.02176 0.01237 = 0.02353 0.00031 -0.00651 0.00145 AFIX 43 H34 2 0.339508 0.641510 0.392939 -21.00000 -1.20000 AFIX 0 C33B 1 0.457508 0.603760 0.477182 -31.00000 0.01918 0.01543 = 0.02041 0.00017 -0.00639 0.00638 AFIX 43 H33B 2 0.451281 0.515327 0.490478 -31.00000 -1.20000 AFIX 0 PART 0 PART 1 C31B 1 0.707287 0.814534 0.489823 51.00000 0.01855 0.01514 = 0.01295 -0.00460 -0.00320 -0.00152 AFIX 43 H31B 2 0.790396 0.874699 0.513434 51.00000 -1.20000 AFIX 0 C30B 1 0.833306 0.800972 0.450580 41.00000 0.01801 0.01219 = 0.02935 -0.00365 0.00188 0.00005 AFIX 43 H30B 2 0.997635 0.846785 0.448729 41.00000 -1.20000 AFIX 0 PART 0 PART 2 C30 1 0.709923 0.848987 0.438349 -41.00000 0.02151 0.02003 = 0.02164 0.00231 0.00177 0.00248 AFIX 43 H30 2 0.795036 0.933112 0.426637 -41.00000 -1.20000 AFIX 0 C31 1 0.592194 0.859600 0.478120 -51.00000 0.02556 0.02350 = 0.02541 0.00079 0.00141 0.00530 AFIX 43 H31 2 0.602678 0.949601 0.492575 -51.00000 -1.20000 AFIX 0 PART 0 PART 1 C37 1 -0.049698 0.699773 0.575158 71.00000 0.01735 0.01632 = 0.01190 0.00201 -0.00432 -0.00484 AFIX 43 H37 2 -0.218551 0.661011 0.574536 71.00000 -1.20000 AFIX 0 C36 1 0.076344 0.703055 0.536725 61.00000 0.02748 0.02774 = 0.02381 -0.00268 -0.00183 -0.00502 AFIX 43 H36 2 -0.008272 0.672577 0.509056 61.00000 -1.20000 AFIX 0 PART 0 PART 2 C4A 1 0.143047 0.644948 0.553302 -61.00000 0.01834 0.01563 = 0.02544 -0.00315 -0.00015 0.00110 AFIX 43 H4A 2 0.094957 0.560735 0.535363 -61.00000 -1.20000 AFIX 0 C0AB 1 0.022306 0.658819 0.592907 -71.00000 0.02012 0.02694 = 0.02392 0.01190 0.00168 -0.00503 AFIX 43 H0AB 2 -0.114250 0.589261 0.599093 -71.00000 -1.20000 AFIX 0 PART 0 C38 1 0.440455 0.835823 0.575522 11.00000 0.02385 0.10367 = 0.02805 -0.01961 0.00875 -0.03196 AFIX 43 H38 2 0.597886 0.891788 0.573788 11.00000 -1.20000 AFIX 0 C39 1 0.321439 0.840261 0.615361 11.00000 0.02674 0.16424 = 0.02368 -0.02398 -0.00059 -0.02659 AFIX 43 H39 2 0.400585 0.898846 0.639654 11.00000 -1.20000 AFIX 0 HKLF 4 REM 2sc1_a.res in P-1 REM wR2 = 0.2347, GooF = S = 1.170, Restrained GooF = 1.169 for all data REM R1 = 0.0878 for 3900 Fo > 4sig(Fo) and 0.1388 for all 5302 data REM 463 parameters refined using 18 restraints END WGHT 0.0426 4.5715 REM Highest difference peak 0.281, deepest hole -0.326, 1-sigma level 0.069 Q1 1 1.2186 0.0366 0.2921 11.00000 0.05 0.28 Q2 1 0.3556 0.4641 0.2701 11.00000 0.05 0.27 Q3 1 0.3199 0.5138 0.4891 11.00000 0.05 0.26 Q4 1 1.2170 0.1017 -0.0107 11.00000 0.05 0.26 Q5 1 0.8261 -0.1752 0.3087 11.00000 0.05 0.25 Q6 1 0.7694 0.2863 0.2717 11.00000 0.05 0.25 Q7 1 0.4519 0.8400 0.6527 11.00000 0.05 0.25 Q8 1 0.3771 0.9812 0.6339 11.00000 0.05 0.23 Q9 1 -0.1931 0.5900 0.6467 11.00000 0.05 0.23 Q10 1 0.9007 0.6575 0.2068 11.00000 0.05 0.23 Q11 1 1.1669 0.7991 0.4114 11.00000 0.05 0.23 Q12 1 1.5084 0.0403 0.0948 11.00000 0.05 0.23 Q13 1 0.8698 -0.1981 0.2313 11.00000 0.05 0.23 Q14 1 0.5340 0.9052 0.4182 11.00000 0.05 0.23 Q15 1 -0.0467 0.6141 0.6896 11.00000 0.05 0.22 Q16 1 0.3033 0.7782 0.7029 11.00000 0.05 0.22 Q17 1 1.0789 0.9192 0.3975 11.00000 0.05 0.22 Q18 1 1.1373 0.9443 0.3144 11.00000 0.05 0.22 Q19 1 0.9070 0.4337 0.0879 11.00000 0.05 0.22 Q20 1 0.4863 0.7999 0.4479 11.00000 0.05 0.22 REM The information below was added by Olex2. REM REM R1 = 0.0878 for 3900 Fo > 4sig(Fo) and 0.1388 for all 12413 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.28, deepest hole -0.33 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1388 REM R1_gt = 0.0878 REM wR_ref = 0.2347 REM GOOF = 1.170 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 12413 REM Reflections_gt = 3900 REM Parameters = n/a REM Hole = -0.33 REM Peak = 0.28 REM Flack = n/a ; _cod_data_source_file c9ra06452d2.cif _cod_data_source_block 2sc1 _cod_database_code 7234571 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.993 _shelx_estimated_absorpt_t_min 0.991 _reflns_odcompleteness_completeness 99.97 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Uiso/Uaniso restraints and constraints Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004 Uanis(C33) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004 3. Others Sof(C34)=Sof(H34)=1-FVAR(1) Sof(C34B)=Sof(H34B)=FVAR(1) Sof(C33B)=Sof(H33B)=1-FVAR(2) Sof(C33)=Sof(H33)=FVAR(2) Sof(C30)=Sof(H30)=1-FVAR(3) Sof(C30B)=Sof(H30B)=FVAR(3) Sof(C31)=Sof(H31)=1-FVAR(4) Sof(C31B)=Sof(H31B)=FVAR(4) Sof(C4A)=Sof(H4A)=1-FVAR(5) Sof(C36)=Sof(H36)=FVAR(5) Sof(C0AB)=Sof(H0AB)=1-FVAR(6) Sof(C37)=Sof(H37)=FVAR(6) 4.a Aromatic/amide H refined with riding coordinates: C19(H19), C26(H26), C21(H21), C10(H10), C3(H3), C22(H22), C24(H24), C7(H7), C6(H6), C00N(H00N), C25(H25), C5(H5), C4(H4), C15(H15), C13(H13), C12(H12), C17(H17), C16(H16), C18(H18), C11(H11), C41(H41), C34(H34), C33B(H33B), C31B(H31B), C30B(H30B), C30(H30), C31(H31), C37(H37), C36(H36), C4A(H4A), C0AB(H0AB), C38(H38), C39(H39) ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 3.082 _oxdiff_exptl_absorpt_empirical_full_min 0.350 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 O1 O -0.2396(7) 0.6985(4) 0.66880(14) 0.0464(11) Uani 1 1 d . . . . . C9 C 1.0015(8) 0.1618(5) 0.17858(14) 0.0174(10) Uani 1 1 d . . . . . C35 C 0.3366(8) 0.7528(5) 0.53870(16) 0.0214(10) Uani 1 1 d . . . . . C19 C 1.2295(8) 0.1720(5) 0.08528(16) 0.0228(11) Uani 1 1 d . . . . . H19 H 1.328213 0.131339 0.105685 0.027 Uiso 1 1 calc R . . . . C8 C 1.0637(8) 0.2924(5) 0.15114(15) 0.0205(10) Uani 1 1 d . . . . . C26 C 0.7720(8) 0.5851(5) 0.34291(15) 0.0206(10) Uani 1 1 d . . . . . H26 H 0.641028 0.516007 0.351723 0.025 Uiso 1 1 calc R . . . . C14 C 1.0776(8) 0.2623(5) 0.10125(15) 0.0182(10) Uani 1 1 d . . . . . C29 C 0.7078(8) 0.7180(5) 0.41470(15) 0.0200(10) Uani 1 1 d . . . . . C21 C 1.1819(8) 0.5722(5) 0.24392(15) 0.0219(10) Uani 1 1 d . . . . . H21 H 1.335597 0.616971 0.234570 0.026 Uiso 1 1 calc R . . . . C1 C 1.1035(8) 0.4289(5) 0.16909(14) 0.0187(10) Uani 1 1 d . . . . . C2 C 1.2077(8) 0.5548(5) 0.14206(14) 0.0186(10) Uani 1 1 d . . . . . C20 C 1.0321(8) 0.4656(5) 0.21519(14) 0.0187(10) Uani 1 1 d . . . . . C27 C 0.8347(8) 0.7011(5) 0.37216(15) 0.0200(10) Uani 1 1 d . . . . . C10 C 0.8002(8) 0.0527(5) 0.16523(15) 0.0218(10) Uani 1 1 d . . . . . H10 H 0.705093 0.060956 0.138839 0.026 Uiso 1 1 calc R . . . . C3 C 1.0990(8) 0.6771(5) 0.14057(15) 0.0216(10) Uani 1 1 d . . . . . H3 H 0.964606 0.682695 0.158078 0.026 Uiso 1 1 calc R . . . . C22 C 1.1076(8) 0.6119(5) 0.28529(15) 0.0212(10) Uani 1 1 d . . . . . H22 H 1.212890 0.681035 0.303762 0.025 Uiso 1 1 calc R . . . . C24 C 0.7251(8) 0.4412(5) 0.27250(15) 0.0214(10) Uani 1 1 d . . . . . H24 H 0.573035 0.394690 0.282119 0.026 Uiso 1 1 calc R . . . . C23 C 0.8718(8) 0.5486(5) 0.30027(14) 0.0182(10) Uani 1 1 d . . . . . C32 C 0.4641(8) 0.7439(5) 0.49621(15) 0.0200(10) Uani 1 1 d . . . . . C7 C 1.4182(8) 0.5532(5) 0.11733(15) 0.0233(11) Uani 1 1 d . . . . . H7 H 1.499707 0.475512 0.119265 0.028 Uiso 1 1 calc R . . . . C6 C 1.5077(9) 0.6666(5) 0.08979(16) 0.0260(11) Uani 1 1 d . . . . . H6 H 1.645087 0.662735 0.072921 0.031 Uiso 1 1 calc R . . . . N1 N 1.1787(11) 0.9185(5) 0.35656(15) 0.0502(14) Uani 1 1 d . . . . . C00N C 1.1456(8) 0.1439(6) 0.21729(15) 0.0249(11) Uani 1 1 d . . . . . H00N H 1.280316 0.215565 0.226773 0.030 Uiso 1 1 calc R . . . . C25 C 0.8024(8) 0.4020(5) 0.23051(15) 0.0217(10) Uani 1 1 d . . . . . H25 H 0.698325 0.331771 0.212209 0.026 Uiso 1 1 calc R . . . . C5 C 1.3915(9) 0.7854(6) 0.08756(16) 0.0279(12) Uani 1 1 d . . . . . H5 H 1.449675 0.860507 0.068965 0.033 Uiso 1 1 calc R . . . . C4 C 1.1884(9) 0.7910(6) 0.11326(16) 0.0274(11) Uani 1 1 d . . . . . H4 H 1.111685 0.870824 0.112292 0.033 Uiso 1 1 calc R . . . . C15 C 0.9322(8) 0.3225(5) 0.06955(15) 0.0254(11) Uani 1 1 d . . . . . H15 H 0.829754 0.383755 0.079562 0.030 Uiso 1 1 calc R . . . . C40 C 0.0930(9) 0.7618(6) 0.62002(16) 0.0259(11) Uani 1 1 d . . . . . C13 C 1.0906(9) 0.0202(6) 0.24198(16) 0.0283(12) Uani 1 1 d . . . . . H13 H 1.192838 0.007989 0.267046 0.034 Uiso 1 1 calc R . . . . C12 C 0.8837(9) -0.0854(5) 0.22943(16) 0.0280(11) Uani 1 1 d . . . . . H12 H 0.842623 -0.166297 0.246636 0.034 Uiso 1 1 calc R . . . . C17 C 1.0922(10) 0.2029(6) 0.00862(16) 0.0299(12) Uani 1 1 d . . . . . H17 H 1.098475 0.183802 -0.022332 0.036 Uiso 1 1 calc R . . . . C28 C 1.0294(10) 0.8197(6) 0.36292(16) 0.0295(12) Uani 1 1 d . . . . . C16 C 0.9391(10) 0.2923(6) 0.02409(16) 0.0306(12) Uani 1 1 d . . . . . H16 H 0.840160 0.332291 0.003508 0.037 Uiso 1 1 calc R . . . . C18 C 1.2357(9) 0.1419(6) 0.03920(17) 0.0306(12) Uani 1 1 d . . . . . H18 H 1.336915 0.080415 0.028879 0.037 Uiso 1 1 calc R . . . . C11 C 0.7403(9) -0.0681(5) 0.19101(16) 0.0268(11) Uani 1 1 d . . . . . H11 H 0.601955 -0.138216 0.182264 0.032 Uiso 1 1 calc R . . . . C41 C -0.0387(10) 0.7647(7) 0.66261(18) 0.0374(14) Uani 1 1 d . . . . . H41 H 0.043335 0.823520 0.686596 0.045 Uiso 1 1 calc R . . . . C34B C 0.5751(15) 0.5927(10) 0.4370(3) 0.017(3) Uani 0.506(14) 1 d . . P A 1 H34B H 0.583(16) 0.478(10) 0.424(3) 0.021 Uiso 0.506(14) 1 d R . P A 1 C33 C 0.3433(17) 0.6690(11) 0.4545(3) 0.020(3) Uani 0.494(13) 1 d . U P A 1 H33 H 0.173(18) 0.604(11) 0.453(3) 0.024 Uiso 0.494(13) 1 d R . P A 1 C34 C 0.4655(17) 0.6553(10) 0.4158(3) 0.020(3) Uani 0.494(14) 1 d . . P A 2 H34 H 0.339508 0.641510 0.392939 0.024 Uiso 0.494(14) 1 calc R . P A 2 C33B C 0.4575(16) 0.6038(10) 0.4772(3) 0.018(3) Uani 0.506(13) 1 d . . P A 2 H33B H 0.451281 0.515327 0.490478 0.022 Uiso 0.506(13) 1 calc R . P A 2 C31B C 0.7073(19) 0.8145(11) 0.4898(3) 0.016(3) Uani 0.488(19) 1 d . . P A 1 H31B H 0.790396 0.874699 0.513434 0.020 Uiso 0.488(19) 1 calc R . P A 1 C30B C 0.8333(18) 0.8010(10) 0.4506(3) 0.020(3) Uani 0.507(17) 1 d . . P A 1 H30B H 0.997635 0.846785 0.448729 0.024 Uiso 0.507(17) 1 calc R . P A 1 C30 C 0.710(2) 0.8490(12) 0.4383(3) 0.021(3) Uani 0.493(17) 1 d . U P A 2 H30 H 0.795036 0.933112 0.426637 0.025 Uiso 0.493(17) 1 calc R . P A 2 C31 C 0.592(2) 0.8596(12) 0.4781(3) 0.025(3) Uani 0.512(19) 1 d . U P A 2 H31 H 0.602678 0.949601 0.492575 0.030 Uiso 0.512(19) 1 calc R . P A 2 C37 C -0.050(3) 0.6998(17) 0.5752(6) 0.016(5) Uani 0.46(4) 1 d . . P B 1 H37 H -0.218551 0.661011 0.574536 0.020 Uiso 0.46(4) 1 calc R . P B 1 C36 C 0.076(3) 0.7031(18) 0.5367(5) 0.028(4) Uani 0.54(3) 1 d . . P B 1 H36 H -0.008272 0.672577 0.509056 0.033 Uiso 0.54(3) 1 calc R . P B 1 C4A C 0.143(2) 0.6449(18) 0.5533(6) 0.020(5) Uani 0.46(3) 1 d . . P B 2 H4A H 0.094957 0.560735 0.535363 0.024 Uiso 0.46(3) 1 calc R . P B 2 C0AB C 0.022(3) 0.6588(16) 0.5929(6) 0.025(4) Uani 0.54(4) 1 d . . P B 2 H0AB H -0.114250 0.589261 0.599093 0.030 Uiso 0.54(4) 1 calc R . P B 2 C38 C 0.4405(10) 0.8358(8) 0.57552(18) 0.058(2) Uani 1 1 d . . . . . H38 H 0.597886 0.891788 0.573788 0.069 Uiso 1 1 calc R . . . . C39 C 0.3214(11) 0.8403(10) 0.61536(19) 0.078(3) Uani 1 1 d . . . . . H39 H 0.400585 0.898846 0.639654 0.094 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.038(2) 0.042(3) 0.067(3) 0.024(2) 0.034(2) 0.016(2) C9 0.014(2) 0.018(3) 0.019(2) 0.0000(18) 0.0044(18) 0.0020(18) C35 0.018(2) 0.015(3) 0.031(3) 0.002(2) 0.003(2) 0.0038(19) C19 0.022(2) 0.018(3) 0.030(3) 0.003(2) 0.003(2) 0.008(2) C8 0.008(2) 0.026(3) 0.026(2) 0.002(2) 0.0012(18) -0.0014(18) C26 0.018(2) 0.016(3) 0.027(2) 0.0024(19) 0.0014(19) 0.0018(19) C14 0.014(2) 0.013(3) 0.025(2) 0.0015(19) 0.0011(18) -0.0017(18) C29 0.022(2) 0.015(3) 0.025(2) 0.0009(19) -0.0044(19) 0.0083(19) C21 0.014(2) 0.023(3) 0.028(2) 0.005(2) 0.0000(19) 0.0002(19) C1 0.009(2) 0.024(3) 0.023(2) 0.0025(19) -0.0005(18) 0.0022(18) C2 0.016(2) 0.019(3) 0.021(2) 0.0010(19) -0.0001(18) 0.0023(19) C20 0.014(2) 0.020(3) 0.022(2) 0.0018(19) 0.0004(18) 0.0040(19) C27 0.023(2) 0.012(2) 0.024(2) 0.0012(19) -0.0017(19) -0.0001(19) C10 0.021(2) 0.018(3) 0.026(2) 0.002(2) -0.0040(19) 0.0034(19) C3 0.012(2) 0.027(3) 0.025(2) 0.000(2) -0.0011(19) 0.0040(19) C22 0.021(2) 0.016(3) 0.023(2) 0.0003(19) -0.0049(19) -0.0033(19) C24 0.018(2) 0.017(3) 0.027(2) 0.0026(19) 0.0055(19) -0.0022(19) C23 0.019(2) 0.013(3) 0.022(2) 0.0002(18) -0.0038(18) 0.0030(19) C32 0.018(2) 0.012(3) 0.031(2) -0.0020(19) -0.0019(19) 0.0053(19) C7 0.016(2) 0.024(3) 0.031(3) 0.002(2) 0.003(2) 0.005(2) C6 0.021(2) 0.028(3) 0.027(2) 0.002(2) 0.003(2) -0.002(2) N1 0.078(4) 0.027(3) 0.035(3) -0.008(2) 0.017(3) -0.019(3) C00N 0.019(2) 0.028(3) 0.024(2) 0.003(2) -0.0005(19) -0.003(2) C25 0.017(2) 0.019(3) 0.027(2) -0.004(2) -0.0024(19) 0.0015(19) C5 0.029(3) 0.025(3) 0.026(3) 0.002(2) -0.002(2) -0.003(2) C4 0.024(3) 0.025(3) 0.033(3) 0.003(2) -0.006(2) 0.005(2) C15 0.021(2) 0.027(3) 0.030(3) 0.003(2) -0.002(2) 0.010(2) C40 0.022(2) 0.027(3) 0.032(3) 0.008(2) 0.008(2) 0.011(2) C13 0.022(2) 0.037(3) 0.026(3) 0.005(2) -0.004(2) 0.007(2) C12 0.037(3) 0.017(3) 0.030(3) 0.009(2) 0.001(2) 0.006(2) C17 0.039(3) 0.025(3) 0.022(2) -0.001(2) 0.002(2) -0.002(2) C28 0.048(3) 0.016(3) 0.022(2) -0.004(2) 0.006(2) 0.000(2) C16 0.034(3) 0.028(3) 0.028(3) 0.003(2) -0.004(2) 0.003(2) C18 0.033(3) 0.025(3) 0.036(3) 0.002(2) 0.011(2) 0.008(2) C11 0.022(2) 0.021(3) 0.035(3) -0.001(2) -0.001(2) -0.002(2) C41 0.034(3) 0.053(4) 0.034(3) 0.018(3) 0.010(2) 0.026(3) C34B 0.012(5) 0.015(6) 0.023(5) 0.000(4) -0.001(4) 0.001(4) C33 0.018(3) 0.020(3) 0.021(3) -0.0001(18) 0.0007(19) 0.0018(19) C34 0.022(5) 0.012(5) 0.024(5) 0.000(4) -0.007(4) 0.001(4) C33B 0.019(5) 0.015(5) 0.020(5) 0.000(4) -0.006(4) 0.006(4) C31B 0.019(6) 0.015(6) 0.013(5) -0.005(4) -0.003(4) -0.002(4) C30B 0.018(5) 0.012(5) 0.029(5) -0.004(4) 0.002(4) 0.000(4) C30 0.022(4) 0.020(4) 0.022(3) 0.0023(19) 0.0018(19) 0.0025(19) C31 0.026(4) 0.023(4) 0.025(4) 0.0008(19) 0.0014(19) 0.0053(19) C37 0.017(6) 0.016(7) 0.012(8) 0.002(5) -0.004(6) -0.005(5) C36 0.027(6) 0.028(8) 0.024(6) -0.003(6) -0.002(5) -0.005(6) C4A 0.018(6) 0.016(7) 0.025(7) -0.003(6) 0.000(5) 0.001(5) C0AB 0.020(6) 0.027(7) 0.024(7) 0.012(6) 0.002(5) -0.005(5) C38 0.024(3) 0.104(6) 0.028(3) -0.020(3) 0.009(2) -0.032(3) C39 0.027(3) 0.164(9) 0.024(3) -0.024(4) -0.001(3) -0.027(4) 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 C10 C9 C8 120.5(4) C00N C9 C8 121.1(4) C00N C9 C10 118.4(4) C36 C35 C32 117.1(6) C4A C35 C32 125.0(6) C38 C35 C32 123.2(4) C38 C35 C36 117.7(6) C38 C35 C4A 108.2(7) C14 C19 H19 119.7 C18 C19 H19 119.7 C18 C19 C14 120.6(4) C9 C8 C14 115.0(4) C1 C8 C9 123.5(4) C1 C8 C14 121.4(4) C27 C26 H26 114.1 C27 C26 C23 131.9(4) C23 C26 H26 114.1 C19 C14 C8 121.2(4) C19 C14 C15 118.2(4) C15 C14 C8 120.6(4) C34B C29 C27 121.2(5) C34 C29 C27 117.9(5) C34 C29 C30 101.0(6) C30B C29 C27 119.9(5) C30B C29 C34B 102.5(6) C30 C29 C27 125.2(5) C20 C21 H21 119.1 C22 C21 H21 119.1 C22 C21 C20 121.8(4) C8 C1 C2 121.5(4) C8 C1 C20 123.1(4) C20 C1 C2 115.3(4) C3 C2 C1 121.4(4) C3 C2 C7 118.0(4) C7 C2 C1 120.7(4) C21 C20 C1 122.2(4) C25 C20 C21 117.1(4) C25 C20 C1 120.6(4) C26 C27 C29 123.6(4) C26 C27 C28 121.1(4) C28 C27 C29 115.3(4) C9 C10 H10 119.7 C11 C10 C9 120.6(4) C11 C10 H10 119.7 C2 C3 H3 119.4 C2 C3 C4 121.2(4) C4 C3 H3 119.4 C21 C22 H22 119.6 C21 C22 C23 120.7(4) C23 C22 H22 119.6 C23 C24 H24 119.5 C23 C24 C25 121.0(4) C25 C24 H24 119.5 C22 C23 C26 125.3(4) C24 C23 C26 117.0(4) C24 C23 C22 117.7(4) C33 C32 C35 123.6(5) C33B C32 C35 116.4(5) C31B C32 C35 124.3(5) C31B C32 C33 112.0(6) C31 C32 C35 122.2(6) C31 C32 C33B 121.3(7) C2 C7 H7 119.5 C6 C7 C2 121.0(4) C6 C7 H7 119.5 C7 C6 H6 119.9 C5 C6 C7 120.1(5) C5 C6 H6 119.9 C9 C00N H00N 119.6 C13 C00N C9 120.8(4) C13 C00N H00N 119.6 C20 C25 H25 119.2 C24 C25 C20 121.6(4) C24 C25 H25 119.2 C6 C5 H5 120.2 C4 C5 C6 119.5(5) C4 C5 H5 120.2 C3 C4 H4 119.9 C5 C4 C3 120.1(5) C5 C4 H4 119.9 C14 C15 H15 119.6 C16 C15 C14 120.9(5) C16 C15 H15 119.6 C41 C40 C37 120.6(6) C0AB C40 C41 117.6(7) C0AB C40 C39 117.1(7) C39 C40 C41 122.6(5) C39 C40 C37 115.1(6) C00N C13 H13 119.8 C00N C13 C12 120.4(4) C12 C13 H13 119.8 C13 C12 H12 120.6 C11 C12 C13 118.9(5) C11 C12 H12 120.6 C16 C17 H17 120.1 C18 C17 H17 120.1 C18 C17 C16 119.8(5) N1 C28 C27 176.8(6) C15 C16 C17 120.3(5) C15 C16 H16 119.8 C17 C16 H16 119.8 C19 C18 H18 119.9 C17 C18 C19 120.2(5) C17 C18 H18 119.9 C10 C11 H11 119.6 C12 C11 C10 120.9(4) C12 C11 H11 119.6 O1 C41 C40 125.8(6) O1 C41 H41 117.1 C40 C41 H41 117.1 C29 C34B H34B 120(4) C29 C34B C33 96.9(7) C33 C34B H34B 133(5) C32 C33 C34B 99.5(6) C32 C33 H33 124(5) C34B C33 H33 116(5) C29 C34 H34 130.2 C29 C34 C33B 99.7(6) C33B C34 H34 130.2 C32 C33B C34 96.8(6) C32 C33B H33B 131.6 C34 C33B H33B 131.6 C32 C31B H31B 117.7 C30B C31B C32 124.6(8) C30B C31B H31B 117.7 C29 C30B C31B 118.1(8) C29 C30B H30B 121.0 C31B C30B H30B 121.0 C29 C30 H30 118.3 C31 C30 C29 123.3(9) C31 C30 H30 118.3 C32 C31 C30 121.3(9) C32 C31 H31 119.3 C30 C31 H31 119.3 C40 C37 H37 120.7 C36 C37 C40 118.7(11) C36 C37 H37 120.7 C35 C36 H36 120.0 C37 C36 C35 120.1(13) C37 C36 H36 120.0 C35 C4A H4A 118.3 C0AB C4A C35 123.4(9) C0AB C4A H4A 118.3 C40 C0AB C4A 121.1(9) C40 C0AB H0AB 119.5 C4A C0AB H0AB 119.5 C35 C38 H38 118.8 C35 C38 C39 122.5(5) C39 C38 H38 118.8 C40 C39 C38 121.6(5) C40 C39 H39 119.2 C38 C39 H39 119.2 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C41 1.187(7) C9 C8 1.493(6) C9 C10 1.395(6) C9 C00N 1.391(6) C35 C32 1.475(6) C35 C36 1.416(13) C35 C4A 1.423(14) C35 C38 1.357(7) C19 H19 0.9300 C19 C14 1.386(6) C19 C18 1.385(7) C8 C14 1.501(6) C8 C1 1.354(6) C26 H26 0.9300 C26 C27 1.356(6) C26 C23 1.455(6) C14 C15 1.403(6) C29 C27 1.485(6) C29 C34B 1.464(10) C29 C34 1.354(10) C29 C30B 1.374(10) C29 C30 1.400(11) C21 H21 0.9300 C21 C20 1.407(6) C21 C22 1.370(6) C1 C2 1.494(6) C1 C20 1.484(6) C2 C3 1.396(6) C2 C7 1.399(6) C20 C25 1.395(6) C27 C28 1.440(7) C10 H10 0.9300 C10 C11 1.390(7) C3 H3 0.9300 C3 C4 1.396(7) C22 H22 0.9300 C22 C23 1.419(6) C24 H24 0.9300 C24 C23 1.389(6) C24 C25 1.392(6) C32 C33 1.466(10) C32 C33B 1.415(10) C32 C31B 1.401(10) C32 C31 1.328(11) C7 H7 0.9300 C7 C6 1.396(7) C6 H6 0.9300 C6 C5 1.391(7) N1 C28 1.149(7) C00N H00N 0.9300 C00N C13 1.390(7) C25 H25 0.9300 C5 H5 0.9300 C5 C4 1.387(7) C4 H4 0.9300 C15 H15 0.9300 C15 C16 1.368(7) C40 C41 1.484(7) C40 C37 1.546(18) C40 C0AB 1.232(12) C40 C39 1.348(8) C13 H13 0.9300 C13 C12 1.392(7) C12 H12 0.9300 C12 C11 1.381(7) C17 H17 0.9300 C17 C16 1.381(7) C17 C18 1.378(7) C16 H16 0.9300 C18 H18 0.9300 C11 H11 0.9300 C41 H41 0.9300 C34B H34B 1.15(10) C34B C33 1.669(13) C33 H33 1.01(10) C34 H34 0.9300 C34 C33B 1.894(13) C33B H33B 0.9300 C31B H31B 0.9300 C31B C30B 1.393(12) C30B H30B 0.9300 C30 H30 0.9300 C30 C31 1.378(13) C31 H31 0.9300 C37 H37 0.9300 C37 C36 1.357(16) C36 H36 0.9300 C4A H4A 0.9300 C4A C0AB 1.387(16) C0AB H0AB 0.9300 C38 H38 0.9300 C38 C39 1.377(8) C39 H39 0.9300