#------------------------------------------------------------------------------ #$Date: 2022-06-22 09:23:47 +0300 (Wed, 22 Jun 2022) $ #$Revision: 276143 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557815.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_1557815 loop_ _publ_author_name 'Li, Yin-Xiang' 'Dong, Xue-Mei' 'Yu, Meng-Na' 'Liu, Wei' 'Nie, Yi-Jie' 'Eginligil, Mustafa' 'Liu, Ju-Qing' 'Jiang, Wen-Jie' 'Wang, Xiao-Jing' 'Xu, Chun-Xiang' 'Xie, Ling-Hai' 'Huang, Wei' _publ_section_title ; Enhanced emission in organic nanocrystals via asymmetrical design of spirocyclic aromatic hydrocarbons. ; _journal_issue 18 _journal_name_full Nanoscale _journal_page_first 9964 _journal_page_last 9968 _journal_paper_doi 10.1039/d0nr01436b _journal_volume 12 _journal_year 2020 _chemical_formula_moiety 'C81 H68 N4 O8' _chemical_formula_sum 'C81 H68 N4 O8' _chemical_formula_weight 1225.46 _chemical_name_systematic Spiro-OMeTAD _chemical_properties_physical Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive _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_Int_Tables_number 2 _atom_sites_solution_primary direct _audit_block_doi 10.5517/ccdc.csd.cc1ljv32 _audit_creation_date 2015-03-02 _audit_creation_method ; Olex2 1.2 (compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998) ; _audit_update_record ; 2016-04-22 deposited with the CCDC. 2020-04-17 downloaded from the CCDC. ; _cell_angle_alpha 86.231(5) _cell_angle_beta 68.978(5) _cell_angle_gamma 80.007(5) _cell_formula_units_Z 2 _cell_length_a 13.6605(17) _cell_length_b 14.7195(18) _cell_length_c 17.277(2) _cell_measurement_reflns_used 9123 _cell_measurement_temperature 140 _cell_measurement_theta_max 66.70 _cell_measurement_theta_min 2.74 _cell_volume 3193.5(7) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _computing_structure_solution 'XS (Sheldrick, 2008)' _diffrn_ambient_temperature 143.99 _diffrn_measured_fraction_theta_full 0.9839 _diffrn_measured_fraction_theta_max 0.9839 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0411 _diffrn_reflns_av_unetI/netI 0.0183 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 114815 _diffrn_reflns_theta_full 66.7982 _diffrn_reflns_theta_max 66.80 _diffrn_reflns_theta_min 2.74 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.654 _exptl_absorpt_correction_T_max 0.7528 _exptl_absorpt_correction_T_min 0.6776 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.1066 before and 0.0581 after correction. The Ratio of minimum to maximum transmission is 0.9001. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour 'light yellow' _exptl_crystal_density_diffrn 1.2743 _exptl_crystal_description sheet-shape _exptl_crystal_F_000 1296.0226 _exptl_crystal_preparation 'hole transporting ' _exptl_crystal_recrystallization_method 'antisolvent vapor diffusion' _refine_diff_density_max 0.7948 _refine_diff_density_min -0.3445 _refine_diff_density_rms 0.0515 _refine_ls_d_res_high 0.8387 _refine_ls_d_res_low 16.1272 _refine_ls_goodness_of_fit_ref 1.0467 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_constraints 120 _refine_ls_number_parameters 845 _refine_ls_number_reflns 11165 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0467 _refine_ls_R_factor_all 0.0445 _refine_ls_R_factor_gt 0.0414 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+1.6319P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1052 _refine_ls_wR_factor_ref 0.1079 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 16 _reflns_limit_h_min -14 _reflns_limit_k_max 17 _reflns_limit_k_min -17 _reflns_limit_l_max 20 _reflns_limit_l_min 0 _reflns_number_gt 10300 _reflns_number_total 11165 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL xprep in P-1 #2 REM reset to P-1 #2 CELL 1.54178 13.6605 14.7195 17.2772 86.2309 68.9783 80.007 ZERR 64 0.0017 0.0018 0.0021 0.005 0.0046 0.0047 LATT 1 SFAC C H N O UNIT 64 64 64 64 L.S. 4 PLAN 20 TEMP -129.16 BOND FMAP 2 OMIT 15 8 7 OMIT -13 -7 2 OMIT 15 6 6 OMIT 14 9 6 OMIT 14 11 8 OMIT 14 10 6 OMIT 15 7 7 OMIT 15 6 2 OMIT 15 5 5 OMIT 15 5 4 OMIT 14 8 0 OMIT 14 8 6 OMIT 15 9 8 OMIT 16 3 4 OMIT 15 9 9 OMIT 13 7 4 OMIT 14 11 9 OMIT -1 -3 1 OMIT 15 6 4 OMIT -12 -9 2 WGHT 0.050768 1.631909 FVAR 0.121451 REM REM REM O1 4 0.95446 0.09082 0.40817 11.00000 0.03496 0.02206 0.03504 = -0.00059 -0.01423 -0.00690 O2 4 0.42982 -0.99593 0.81579 11.00000 0.04916 0.03529 0.03539 = 0.00497 -0.00932 -0.01755 O3 4 1.38045 -1.06459 0.07785 11.00000 0.02845 0.03537 0.03782 = -0.00336 -0.00923 0.00729 O4 4 0.95158 -0.10236 0.17455 11.00000 0.03389 0.03033 0.03784 = -0.00312 -0.01081 -0.01272 N5 3 0.71498 -0.36596 0.15037 11.00000 0.03491 0.03017 0.02680 = 0.00704 -0.01636 -0.01445 C6 1 0.62259 -0.58433 0.44146 11.00000 0.02045 0.01947 0.02371 = -0.00144 -0.00895 -0.00318 N7 3 0.77846 -0.23126 0.51162 11.00000 0.02297 0.02239 0.04001 = -0.00833 -0.00895 -0.00375 O8 4 0.72616 -0.79120 0.04246 11.00000 0.04295 0.04387 0.05415 = 0.00520 -0.03147 -0.01330 O9 4 0.33519 -0.19205 0.65863 11.00000 0.03004 0.04932 0.04185 = 0.00264 -0.01135 -0.00279 N10 3 0.66086 -0.71806 0.65388 11.00000 0.04116 0.03812 0.03099 = 0.01238 -0.02048 -0.01884 N11 3 1.02032 -0.79564 0.19933 11.00000 0.02797 0.02731 0.03697 = -0.01063 -0.01638 0.00386 C12 1 0.55965 -0.50785 0.32306 11.00000 0.01978 0.02563 0.03026 = 0.00165 -0.01106 -0.00693 AFIX 43 H12 2 0.49242 -0.52786 0.34317 11.00000 -1.20000 AFIX 0 C13 1 0.71586 -0.58574 0.45810 11.00000 0.02039 0.01653 0.02274 = -0.00283 -0.00757 -0.00287 C14 1 0.72997 -0.50346 0.33320 11.00000 0.02085 0.01799 0.02308 = -0.00229 -0.00954 -0.00266 C15 1 0.78064 -0.37922 0.45378 11.00000 0.01894 0.02302 0.02615 = -0.00050 -0.00860 -0.00394 AFIX 43 H15 2 0.70675 -0.36395 0.46347 11.00000 -1.20000 AFIX 0 C16 1 0.83723 -0.46257 0.41805 11.00000 0.02145 0.01988 0.02016 = 0.00149 -0.00868 -0.00625 C17 1 0.89709 -0.60230 0.34466 11.00000 0.02077 0.01962 0.02261 = 0.00159 -0.00839 -0.00378 C18 1 0.83377 -0.31784 0.47541 11.00000 0.02445 0.02151 0.02700 = -0.00282 -0.00950 -0.00389 C19 1 0.73024 -0.62892 0.52757 11.00000 0.02194 0.02194 0.02647 = -0.00143 -0.01181 -0.00331 AFIX 43 H19 2 0.79403 -0.62880 0.53784 11.00000 -1.20000 AFIX 0 C20 1 1.11502 -0.86151 0.16760 11.00000 0.02324 0.02133 0.03253 = -0.00429 -0.01072 -0.00179 C21 1 0.90753 -0.67696 0.29679 11.00000 0.02183 0.02370 0.02808 = -0.00077 -0.01111 -0.00517 AFIX 43 H21 2 0.84659 -0.69518 0.29194 11.00000 -1.20000 AFIX 0 C22 1 0.79465 -0.53721 0.38847 11.00000 0.01917 0.01933 0.02156 = -0.00022 -0.00870 -0.00437 O23 4 0.91686 -0.63501 0.82033 11.00000 0.04761 0.06738 0.05120 = -0.00460 -0.03552 -0.00280 C24 1 0.94642 -0.48662 0.40143 11.00000 0.01960 0.02169 0.02371 = 0.00092 -0.00962 -0.00383 C25 1 0.85032 -0.00114 0.52039 11.00000 0.02884 0.02283 0.03251 = -0.00810 -0.01211 -0.00236 AFIX 43 H25 2 0.83691 0.04496 0.56052 11.00000 -1.20000 AFIX 0 C26 1 0.93056 -0.05540 0.37986 11.00000 0.03044 0.02701 0.02782 = -0.00274 -0.01180 -0.00149 AFIX 43 H26 2 0.97306 -0.04654 0.32364 11.00000 -1.20000 AFIX 0 C27 1 0.54206 -0.62749 0.49657 11.00000 0.01948 0.02715 0.02714 = -0.00028 -0.00918 -0.00625 AFIX 43 H27 2 0.47797 -0.62673 0.48650 11.00000 -1.20000 AFIX 0 C28 1 0.98405 -0.57478 0.35626 11.00000 0.02207 0.02060 0.02561 = 0.00111 -0.01039 -0.00458 C29 1 0.68690 -0.42471 0.22095 11.00000 0.02921 0.02166 0.02388 = 0.00195 -0.01136 -0.00623 C30 1 0.91122 0.01276 0.43828 11.00000 0.02459 0.02079 0.03523 = -0.00037 -0.01574 -0.00257 C31 1 0.73804 -0.23551 0.21909 11.00000 0.02655 0.03005 0.02697 = 0.00356 -0.00966 -0.00606 AFIX 43 H31 2 0.67089 -0.23824 0.26119 11.00000 -1.20000 AFIX 0 C32 1 0.99900 -0.42574 0.42381 11.00000 0.01917 0.02619 0.03187 = -0.00094 -0.01189 -0.00483 AFIX 43 H32 2 1.07301 -0.44097 0.41366 11.00000 -1.20000 AFIX 0 C33 1 1.00921 -0.72590 0.25522 11.00000 0.02769 0.02197 0.02792 = -0.00243 -0.01165 -0.00157 C34 1 0.82673 -0.15035 0.48583 11.00000 0.02373 0.02199 0.03494 = -0.00478 -0.01288 -0.00279 C35 1 0.77523 -0.29630 0.15258 11.00000 0.03036 0.02399 0.02648 = 0.00606 -0.01486 -0.00810 O36 4 0.58561 -0.39767 -0.11788 11.00000 0.06208 0.06712 0.04088 = -0.00727 -0.03554 0.00210 C37 1 0.94264 -0.34274 0.46099 11.00000 0.02531 0.02418 0.03354 = -0.00318 -0.01392 -0.00739 AFIX 43 H37 2 0.97855 -0.30183 0.47706 11.00000 -1.20000 AFIX 0 C38 1 1.09629 -0.70198 0.26967 11.00000 0.02154 0.02704 0.03582 = -0.00512 -0.00943 0.00042 AFIX 43 H38 2 1.16491 -0.73696 0.24445 11.00000 -1.20000 AFIX 0 C39 1 0.63105 -0.53298 0.36438 11.00000 0.02028 0.01975 0.02392 = -0.00124 -0.00821 -0.00396 C40 1 0.60172 -0.78965 0.69301 11.00000 0.03050 0.02893 0.02901 = 0.00780 -0.01368 -0.00739 C41 1 0.89608 -0.16603 0.16237 11.00000 0.02892 0.02386 0.03168 = 0.00360 -0.01470 -0.00713 C42 1 0.55551 -0.67146 0.56597 11.00000 0.02453 0.02690 0.02605 = 0.00213 -0.00675 -0.00921 AFIX 43 H42 2 0.50041 -0.70128 0.60315 11.00000 -1.20000 AFIX 0 C43 1 1.15783 -0.91604 0.22061 11.00000 0.03065 0.03150 0.02684 = -0.00253 -0.01058 -0.00378 AFIX 43 H43 2 1.12542 -0.90788 0.27891 11.00000 -1.20000 AFIX 0 C44 1 1.08378 -0.62773 0.32045 11.00000 0.02022 0.02661 0.03775 = -0.00213 -0.01261 -0.00467 AFIX 43 H44 2 1.14328 -0.61334 0.33056 11.00000 -1.20000 AFIX 0 C45 1 1.25260 -0.94215 0.05000 11.00000 0.02592 0.02702 0.02648 = -0.00031 -0.00598 -0.00627 AFIX 43 H45 2 1.28421 -0.95116 -0.00825 11.00000 -1.20000 AFIX 0 C46 1 0.54664 -0.78772 0.77828 11.00000 0.03534 0.02838 0.02848 = 0.00132 -0.01527 -0.00362 AFIX 43 H46 2 0.54767 -0.73799 0.81021 11.00000 -1.20000 AFIX 0 C47 1 0.75916 -0.45098 0.26198 11.00000 0.02089 0.02334 0.02522 = 0.00007 -0.00834 -0.00701 AFIX 43 H47 2 0.82740 -0.43288 0.24102 11.00000 -1.20000 AFIX 0 C48 1 0.68466 -0.37317 0.08139 11.00000 0.02438 0.02995 0.02422 = 0.00025 -0.01022 -0.00350 C49 1 1.16372 -0.87509 0.08278 11.00000 0.02910 0.02304 0.03040 = 0.00297 -0.01239 -0.00445 AFIX 43 H49 2 1.13570 -0.83772 0.04622 11.00000 -1.20000 AFIX 0 C50 1 0.64906 -0.67294 0.58265 11.00000 0.02906 0.02293 0.02376 = 0.00075 -0.01084 -0.00475 C51 1 1.29455 -0.99564 0.10311 11.00000 0.02170 0.02412 0.03532 = -0.00080 -0.00923 -0.00222 C52 1 0.68359 -0.29933 0.02688 11.00000 0.02966 0.03083 0.02705 = 0.00094 -0.01034 -0.00337 AFIX 43 H52 2 0.70419 -0.24385 0.03630 11.00000 -1.20000 AFIX 0 C53 1 0.83241 -0.86761 0.11460 11.00000 0.03218 0.02934 0.04027 = -0.00386 -0.01376 -0.00751 AFIX 43 H53 2 0.80681 -0.92240 0.11033 11.00000 -1.20000 AFIX 0 C54 1 0.88799 -0.13589 0.40357 11.00000 0.03301 0.02357 0.03217 = -0.00778 -0.01608 -0.00061 AFIX 43 H54 2 0.90073 -0.18168 0.36332 11.00000 -1.20000 AFIX 0 C55 1 0.79763 -0.78572 0.08059 11.00000 0.02585 0.03796 0.03257 = -0.00247 -0.01268 -0.00617 C56 1 0.62332 -0.45941 -0.00177 11.00000 0.03956 0.03748 0.03865 = -0.00596 -0.02079 -0.00557 AFIX 43 H56 2 0.60223 -0.51458 -0.01130 11.00000 -1.20000 AFIX 0 C57 1 0.94423 -0.79052 0.15925 11.00000 0.02371 0.02911 0.02861 = -0.00711 -0.00938 0.00053 C58 1 0.58730 -0.45339 0.25233 11.00000 0.02511 0.02646 0.03045 = 0.00245 -0.01610 -0.00497 AFIX 43 H58 2 0.53801 -0.43528 0.22476 11.00000 -1.20000 AFIX 0 C59 1 0.79807 -0.17122 0.22433 11.00000 0.03265 0.02714 0.02868 = -0.00220 -0.01165 -0.00431 AFIX 43 H59 2 0.77246 -0.13049 0.27027 11.00000 -1.20000 AFIX 0 C60 1 0.65608 -0.45454 0.06442 11.00000 0.03639 0.02919 0.03361 = 0.00101 -0.01788 -0.00507 AFIX 43 H60 2 0.65932 -0.50707 0.09897 11.00000 -1.20000 AFIX 0 C61 1 0.72813 -0.69163 0.69257 11.00000 0.02940 0.03736 0.02314 = 0.00668 -0.01176 -0.00996 C62 1 0.93230 -0.22426 0.09463 11.00000 0.02763 0.03013 0.02850 = 0.00227 -0.00856 -0.00846 AFIX 43 H62 2 0.99781 -0.21946 0.05116 11.00000 -1.20000 AFIX 0 C63 1 0.83557 -0.70571 0.08639 11.00000 0.02955 0.02964 0.03198 = 0.00039 -0.01181 -0.00207 AFIX 43 H63 2 0.81106 -0.64923 0.06429 11.00000 -1.20000 AFIX 0 C64 1 0.71379 -0.60333 0.72176 11.00000 0.02683 0.03574 0.03414 = 0.00503 -0.01501 -0.00466 AFIX 43 H64 2 0.66092 -0.55737 0.71261 11.00000 -1.20000 AFIX 0 C65 1 0.80712 -0.75811 0.70563 11.00000 0.04044 0.03733 0.03191 = 0.00023 -0.01454 -0.00088 AFIX 43 H65 2 0.81864 -0.81891 0.68526 11.00000 -1.20000 AFIX 0 C66 1 0.49062 -0.85760 0.81662 11.00000 0.03082 0.03244 0.02426 = 0.00342 -0.00867 -0.00408 AFIX 43 H66 2 0.45368 -0.85583 0.87486 11.00000 -1.20000 AFIX 0 C67 1 0.62087 -0.38454 -0.05459 11.00000 0.03304 0.04855 0.02926 = -0.00765 -0.01693 0.00316 C68 1 0.66491 -0.21778 0.54710 11.00000 0.02460 0.02589 0.03627 = -0.01241 -0.01145 -0.00244 C69 1 0.54128 -0.93295 0.68609 11.00000 0.04098 0.02912 0.03119 = -0.00082 -0.01308 -0.00677 AFIX 43 H69 2 0.53876 -0.98215 0.65428 11.00000 -1.20000 AFIX 0 C70 1 0.59888 -0.86286 0.64773 11.00000 0.03784 0.03435 0.02467 = 0.00224 -0.00831 -0.00779 AFIX 43 H70 2 0.63681 -0.86526 0.58963 11.00000 -1.20000 AFIX 0 C71 1 0.92991 0.16497 0.46492 11.00000 0.03832 0.02159 0.04120 = -0.00175 -0.01934 -0.00663 AFIX 137 H71a 2 0.96312 0.21729 0.43562 11.00000 -1.50000 H71b 2 0.85270 0.18387 0.48844 11.00000 -1.50000 H71c 2 0.95707 0.14461 0.50962 11.00000 -1.50000 AFIX 0 C72 1 1.24731 -0.98196 0.18852 11.00000 0.02968 0.03077 0.03403 = 0.00264 -0.01562 -0.00055 AFIX 43 H72 2 1.27673 -1.01810 0.22489 11.00000 -1.20000 AFIX 0 C73 1 0.60186 -0.15260 0.51675 11.00000 0.03359 0.03475 0.03876 = -0.00359 -0.01523 -0.00583 AFIX 43 H73 2 0.63402 -0.11498 0.47098 11.00000 -1.20000 AFIX 0 C74 1 0.85289 -0.64767 0.77770 11.00000 0.02897 0.05484 0.02796 = 0.00126 -0.01454 -0.00516 C75 1 0.44362 -0.19660 0.61835 11.00000 0.03086 0.03843 0.03200 = -0.00744 -0.00949 -0.00690 C76 1 0.48776 -0.93026 0.77099 11.00000 0.03074 0.02843 0.03069 = 0.00639 -0.01096 -0.00533 C77 1 1.42955 -1.08188 -0.00893 11.00000 0.02875 0.04077 0.04230 = -0.01430 -0.00967 0.00208 AFIX 137 H77a 2 1.45371 -1.02576 -0.03761 11.00000 -1.50000 H77b 2 1.49055 -1.13153 -0.01886 11.00000 -1.50000 H77c 2 1.37815 -1.10024 -0.02999 11.00000 -1.50000 AFIX 0 C78 1 0.87221 -0.28977 0.09065 11.00000 0.03261 0.02719 0.02633 = -0.00025 -0.01125 -0.00572 AFIX 43 H78 2 0.89797 -0.33067 0.04482 11.00000 -1.20000 AFIX 0 C79 1 0.80887 -0.08271 0.54392 11.00000 0.02708 0.02687 0.03058 = -0.00551 -0.00822 -0.00438 AFIX 43 H79 2 0.76787 -0.09228 0.60038 11.00000 -1.20000 AFIX 0 C80 1 0.65304 -0.30493 -0.04107 11.00000 0.03389 0.03885 0.02571 = 0.00316 -0.01214 0.00356 AFIX 43 H80 2 0.65429 -0.25413 -0.07810 11.00000 -1.20000 AFIX 0 C81 1 0.50540 -0.26216 0.64918 11.00000 0.03312 0.03704 0.03405 = -0.00264 -0.01095 -0.00533 AFIX 43 H81 2 0.47285 -0.30032 0.69435 11.00000 -1.20000 AFIX 0 C82 1 0.90971 -0.70912 0.12482 11.00000 0.02838 0.02745 0.03152 = -0.00517 -0.01070 -0.00371 AFIX 43 H82 2 0.93719 -0.65488 0.12756 11.00000 -1.20000 AFIX 0 C83 1 0.86844 -0.73626 0.74776 11.00000 0.03539 0.04962 0.03605 = 0.00138 -0.01863 0.00565 AFIX 43 H83 2 0.92175 -0.78213 0.75640 11.00000 -1.20000 AFIX 0 C84 1 0.77565 -0.58041 0.76449 11.00000 0.03229 0.03978 0.03310 = -0.00127 -0.01383 -0.00619 AFIX 43 H84 2 0.76496 -0.51945 0.78429 11.00000 -1.20000 AFIX 0 C85 1 0.48986 -0.14140 0.55321 11.00000 0.03655 0.03390 0.04572 = -0.00679 -0.02513 0.00410 AFIX 43 H85 2 0.44693 -0.09580 0.53262 11.00000 -1.20000 AFIX 0 C86 1 0.90370 -0.86962 0.15439 11.00000 0.02945 0.02619 0.03631 = -0.00333 -0.01270 -0.00117 AFIX 43 H86 2 0.92552 -0.92549 0.17880 11.00000 -1.20000 AFIX 0 C87 1 0.61489 -0.27220 0.61412 11.00000 0.02858 0.03349 0.03544 = -0.00759 -0.01073 -0.00268 AFIX 43 H87 2 0.65698 -0.31705 0.63609 11.00000 -1.20000 AFIX 0 C88 1 1.05184 -0.09474 0.11130 11.00000 0.03273 0.03768 0.04461 = -0.00109 -0.00845 -0.01483 AFIX 137 H88a 2 1.04085 -0.07381 0.05956 11.00000 -1.50000 H88b 2 1.08565 -0.05014 0.12840 11.00000 -1.50000 H88c 2 1.09770 -0.15507 0.10259 11.00000 -1.50000 AFIX 0 C89 1 0.90882 -0.54508 0.84940 11.00000 0.04815 0.07033 0.04277 = 0.00213 -0.02593 -0.01812 AFIX 137 H89a 2 0.92515 -0.50222 0.80233 11.00000 -1.50000 H89b 2 0.83645 -0.52509 0.88799 11.00000 -1.50000 H89c 2 0.95932 -0.54583 0.87797 11.00000 -1.50000 AFIX 0 C90 1 0.69409 -0.71050 0.00171 11.00000 0.04910 0.05435 0.06044 = 0.01185 -0.03738 -0.01205 AFIX 137 H90a 2 0.75712 -0.68808 -0.03753 11.00000 -1.50000 H90b 2 0.65010 -0.72527 -0.02827 11.00000 -1.50000 H90c 2 0.65298 -0.66263 0.04292 11.00000 -1.50000 AFIX 0 C91 1 0.43250 -1.07439 0.77169 11.00000 0.06258 0.03993 0.04908 = -0.00100 -0.01008 -0.02362 AFIX 137 H91a 2 0.39815 -1.05593 0.73084 11.00000 -1.50000 H91b 2 0.50649 -1.10255 0.74316 11.00000 -1.50000 H91c 2 0.39473 -1.11909 0.81049 11.00000 -1.50000 AFIX 0 C92 1 0.26851 -0.13134 0.62584 11.00000 0.03376 0.06917 0.05183 = 0.00426 -0.02059 -0.00132 AFIX 137 H92a 2 0.28479 -0.14729 0.56788 11.00000 -1.50000 H92b 2 0.19421 -0.13640 0.65796 11.00000 -1.50000 H92c 2 0.27998 -0.06796 0.62881 11.00000 -1.50000 AFIX 0 C93 1 0.57797 -0.32241 -0.17077 11.00000 0.06204 0.10523 0.03875 = 0.01453 -0.03125 -0.01857 AFIX 137 H93a 2 0.54956 -0.33916 -0.21157 11.00000 -1.50000 H93b 2 0.53041 -0.26977 -0.13813 11.00000 -1.50000 H93c 2 0.64859 -0.30572 -0.19957 11.00000 -1.50000 AFIX 0 Q1 1 0.35556 -0.13333 0.59259 11.00000 0.06000 0.790 Q2 1 0.51111 -0.08889 0.50000 11.00000 0.06000 0.450 Q3 1 0.64444 -0.11111 0.48148 11.00000 0.06000 0.270 Q4 1 0.75556 -0.55556 0.42593 11.00000 0.06000 0.230 Q5 1 0.26667 -0.20000 0.64815 11.00000 0.06000 0.220 Q6 1 0.44444 -0.15556 0.57407 11.00000 0.06000 0.190 Q7 1 0.62222 -0.55556 0.40741 11.00000 0.06000 0.190 Q8 1 0.84444 -0.57778 0.37037 11.00000 0.06000 0.180 Q9 1 0.88889 -0.04444 0.18519 11.00000 0.06000 0.180 Q10 1 0.77778 -0.68889 0.18519 11.00000 0.06000 0.170 Q11 1 0.51111 -1.11111 0.77778 11.00000 0.06000 0.170 Q12 1 0.48889 -0.22222 0.61111 11.00000 0.06000 0.170 Q13 1 1.31111 -0.95556 0.12963 11.00000 0.06000 0.170 Q14 1 0.80000 -0.48889 0.40741 11.00000 0.06000 0.170 Q15 1 0.77778 -0.53333 0.35185 11.00000 0.06000 0.170 Q16 1 0.95556 -0.75556 0.11111 11.00000 0.06000 0.170 Q17 1 0.66667 -0.57778 -0.07407 11.00000 0.06000 0.160 Q18 1 0.80000 -0.26667 0.11111 11.00000 0.06000 0.160 Q19 1 0.91111 -0.17778 0.11111 11.00000 0.06000 0.160 Q20 1 0.53333 -0.62222 0.55556 11.00000 0.06000 0.160 HKLF 4 END REM The information below was added by Olex2. REM REM R1 = 0.0414 for 10300 Fo > 4sig(Fo) and 0.0445 for all 11165 data REM 845 parameters refined using 0 restraints REM Highest difference peak 0.7948, deepest hole -0.3445 REM Mean Shift 0.0000, Max Shift 0.0000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0445 REM R1_gt = 0.0414 REM wR_ref = 0.1079 REM GOOF = 1.0467 REM Shift_max = 0.0000 REM Shift_mean = 0.0000 REM Reflections_all = 11165 REM Reflections_gt = 10300 REM Parameters = 845 REM Hole = -0.3445 REM Peak = 0.7948 REM Flack = n/a ; _cod_data_source_file d0nr01436b2.cif _cod_data_source_block xprep _cod_depositor_comments ; Adding full bibliography for 1557815--1557816.cif. 2022-06-10 Z value and formula fixed to values more according to usual chemical conventions. miguel ; _cod_original_formula_sum 'C2.531 H2.125 N0.125 O0.25' _cod_original_formula_weight 38.30 _cod_original_formula_moiety '0.03(C81 H68 N4 O8)' _cod_original_formula_units_Z 64 _cod_original_cell_volume 3193.6(7) _cod_database_code 1557815 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C26(H26), C54(H54), C79(H79), C25(H25), C37(H37), C32(H32), C15(H15), C87(H87), C81(H81), C85(H85), C73(H73), C19(H19), C42(H42), C27(H27), C47(H47), C58(H58), C12(H12), C44(H44), C38(H38), C21(H21), C70(H70), C69(H69), C66(H66), C46(H46), C65(H65), C83(H83), C84(H84), C64(H64), C78(H78), C62(H62), C59(H59), C31(H31), C60(H60), C56(H56), C80(H80), C52(H52), C49(H49), C45(H45), C72(H72), C43(H43), C86(H86), C53(H53), C63(H63), C82(H82) 2.b Idealised Me refined as rotating group: C71(H71a,H71b,H71c), C77(H77a,H77b,H77c), C88(H88a,H88b,H88c), C89(H89a,H89b, H89c), C90(H90a,H90b,H90c), C91(H91a,H91b,H91c), C92(H92a,H92b,H92c), C93(H93a, H93b,H93c) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -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_refinement_flags_posn O1 O 0.95446(9) 0.09082(7) 0.40817(7) 0.0299(2) Uani 1.000000 . O2 O 0.42982(10) -0.99593(8) 0.81579(7) 0.0404(3) Uani 1.000000 . O3 O 1.38045(9) -1.06459(8) 0.07785(7) 0.0360(3) Uani 1.000000 . O4 O 0.95158(9) -0.10236(7) 0.17455(7) 0.0334(3) Uani 1.000000 . N5 N 0.71498(10) -0.36596(9) 0.15037(8) 0.0283(3) Uani 1.000000 . C6 C 0.62259(11) -0.58433(9) 0.44146(8) 0.0208(3) Uani 1.000000 . N7 N 0.77846(10) -0.23126(8) 0.51162(8) 0.0287(3) Uani 1.000000 . O8 O 0.72616(10) -0.79120(8) 0.04246(8) 0.0425(3) Uani 1.000000 . O9 O 0.33519(9) -0.19205(9) 0.65863(8) 0.0414(3) Uani 1.000000 . N10 N 0.66086(11) -0.71806(9) 0.65388(8) 0.0336(3) Uani 1.000000 . N11 N 1.02032(10) -0.79564(9) 0.19933(8) 0.0299(3) Uani 1.000000 . C12 C 0.55965(11) -0.50785(10) 0.32306(9) 0.0243(3) Uani 1.000000 . C13 C 0.71586(11) -0.58574(9) 0.45810(8) 0.0198(3) Uani 1.000000 . C14 C 0.72997(11) -0.50346(9) 0.33320(8) 0.0201(3) Uani 1.000000 . C15 C 0.78064(11) -0.37922(9) 0.45378(9) 0.0224(3) Uani 1.000000 . C16 C 0.83723(11) -0.46257(9) 0.41805(8) 0.0198(3) Uani 1.000000 . C17 C 0.89709(11) -0.60230(9) 0.34466(8) 0.0208(3) Uani 1.000000 . C18 C 0.83377(11) -0.31784(9) 0.47541(9) 0.0241(3) Uani 1.000000 . C19 C 0.73024(11) -0.62892(9) 0.52757(9) 0.0225(3) Uani 1.000000 . C20 C 1.11502(12) -0.86151(10) 0.16760(9) 0.0255(3) Uani 1.000000 . C21 C 0.90753(11) -0.67696(9) 0.29679(9) 0.0237(3) Uani 1.000000 . C22 C 0.79465(11) -0.53721(9) 0.38847(8) 0.0194(3) Uani 1.000000 . O23 O 0.91686(11) -0.63501(10) 0.82033(8) 0.0510(3) Uani 1.000000 . C24 C 0.94642(11) -0.48662(9) 0.40143(8) 0.0211(3) Uani 1.000000 . C25 C 0.85032(12) -0.00114(10) 0.52039(9) 0.0276(3) Uani 1.000000 . C26 C 0.93056(12) -0.05540(10) 0.37986(9) 0.0283(3) Uani 1.000000 . C27 C 0.54206(11) -0.62749(10) 0.49657(9) 0.0240(3) Uani 1.000000 . C28 C 0.98405(11) -0.57478(9) 0.35626(9) 0.0221(3) Uani 1.000000 . C29 C 0.68690(12) -0.42471(9) 0.22095(9) 0.0242(3) Uani 1.000000 . C30 C 0.91122(12) 0.01276(10) 0.43828(9) 0.0256(3) Uani 1.000000 . C31 C 0.73804(12) -0.23551(10) 0.21909(9) 0.0278(3) Uani 1.000000 . C32 C 0.99900(11) -0.42574(10) 0.42381(9) 0.0248(3) Uani 1.000000 . C33 C 1.00921(12) -0.72590(10) 0.25522(9) 0.0256(3) Uani 1.000000 . C34 C 0.82673(12) -0.15035(10) 0.48583(9) 0.0261(3) Uani 1.000000 . C35 C 0.77523(12) -0.29630(10) 0.15258(9) 0.0254(3) Uani 1.000000 . O36 O 0.58561(12) -0.39767(10) -0.11788(8) 0.0531(4) Uani 1.000000 . C37 C 0.94264(12) -0.34274(10) 0.46099(9) 0.0261(3) Uani 1.000000 . C38 C 1.09629(12) -0.70198(10) 0.26967(10) 0.0286(3) Uani 1.000000 . C39 C 0.63105(11) -0.53298(9) 0.36438(8) 0.0211(3) Uani 1.000000 . C40 C 0.60172(12) -0.78965(10) 0.69301(9) 0.0286(3) Uani 1.000000 . C41 C 0.89608(12) -0.16603(10) 0.16237(9) 0.0269(3) Uani 1.000000 . C42 C 0.55551(12) -0.67146(10) 0.56597(9) 0.0259(3) Uani 1.000000 . C43 C 1.15783(13) -0.91604(11) 0.22061(10) 0.0296(3) Uani 1.000000 . C44 C 1.08378(12) -0.62773(10) 0.32045(10) 0.0273(3) Uani 1.000000 . C45 C 1.25260(12) -0.94215(10) 0.05000(9) 0.0271(3) Uani 1.000000 . C46 C 0.54664(13) -0.78772(11) 0.77828(9) 0.0299(3) Uani 1.000000 . C47 C 0.75916(11) -0.45098(9) 0.26198(9) 0.0227(3) Uani 1.000000 . C48 C 0.68466(12) -0.37317(10) 0.08139(9) 0.0259(3) Uani 1.000000 . C49 C 1.16372(12) -0.87509(10) 0.08278(9) 0.0271(3) Uani 1.000000 . C50 C 0.64906(12) -0.67294(10) 0.58265(9) 0.0248(3) Uani 1.000000 . C51 C 1.29455(12) -0.99564(10) 0.10311(10) 0.0274(3) Uani 1.000000 . C52 C 0.68359(12) -0.29933(11) 0.02688(9) 0.0293(3) Uani 1.000000 . C53 C 0.83241(13) -0.86761(11) 0.11460(10) 0.0332(4) Uani 1.000000 . C54 C 0.88799(12) -0.13589(10) 0.40357(9) 0.0284(3) Uani 1.000000 . C55 C 0.79763(12) -0.78572(11) 0.08059(10) 0.0312(3) Uani 1.000000 . C56 C 0.62332(14) -0.45941(12) -0.00177(11) 0.0364(4) Uani 1.000000 . C57 C 0.94423(12) -0.79052(10) 0.15925(9) 0.0274(3) Uani 1.000000 . C58 C 0.58730(12) -0.45339(10) 0.25233(9) 0.0256(3) Uani 1.000000 . C59 C 0.79807(12) -0.17122(10) 0.22433(9) 0.0292(3) Uani 1.000000 . C60 C 0.65608(13) -0.45454(11) 0.06442(10) 0.0316(3) Uani 1.000000 . C61 C 0.72813(12) -0.69163(11) 0.69257(9) 0.0290(3) Uani 1.000000 . C62 C 0.93230(12) -0.22426(10) 0.09463(9) 0.0288(3) Uani 1.000000 . C63 C 0.83557(12) -0.70571(11) 0.08639(10) 0.0305(3) Uani 1.000000 . C64 C 0.71379(12) -0.60333(11) 0.72176(10) 0.0314(3) Uani 1.000000 . C65 C 0.80712(14) -0.75811(12) 0.70563(10) 0.0368(4) Uani 1.000000 . C66 C 0.49062(12) -0.85760(11) 0.81662(9) 0.0298(3) Uani 1.000000 . C67 C 0.62087(13) -0.38454(12) -0.05459(10) 0.0362(4) Uani 1.000000 . C68 C 0.66491(12) -0.21778(10) 0.54710(10) 0.0284(3) Uani 1.000000 . C69 C 0.54128(14) -0.93295(11) 0.68609(10) 0.0335(4) Uani 1.000000 . C70 C 0.59888(13) -0.86286(11) 0.64773(10) 0.0329(3) Uani 1.000000 . C71 C 0.92991(13) 0.16497(10) 0.46492(10) 0.0319(3) Uani 1.000000 . C72 C 1.24731(12) -0.98196(11) 0.18852(10) 0.0310(3) Uani 1.000000 . C73 C 0.60186(13) -0.15260(11) 0.51675(11) 0.0348(4) Uani 1.000000 . C74 C 0.85289(13) -0.64767(13) 0.77770(10) 0.0363(4) Uani 1.000000 . C75 C 0.44362(13) -0.19660(11) 0.61835(10) 0.0337(4) Uani 1.000000 . C76 C 0.48776(13) -0.93026(10) 0.77099(10) 0.0302(3) Uani 1.000000 . C77 C 1.42955(13) -1.08188(12) -0.00893(11) 0.0384(4) Uani 1.000000 . C78 C 0.87221(12) -0.28977(10) 0.09065(9) 0.0284(3) Uani 1.000000 . C79 C 0.80887(12) -0.08271(10) 0.54392(10) 0.0285(3) Uani 1.000000 . C80 C 0.65304(13) -0.30493(11) -0.04107(9) 0.0337(4) Uani 1.000000 . C81 C 0.50540(13) -0.26216(12) 0.64918(10) 0.0349(4) Uani 1.000000 . C82 C 0.90971(12) -0.70912(10) 0.12482(9) 0.0289(3) Uani 1.000000 . C83 C 0.86844(14) -0.73626(13) 0.74776(11) 0.0403(4) Uani 1.000000 . C84 C 0.77565(13) -0.58041(12) 0.76449(10) 0.0343(4) Uani 1.000000 . C85 C 0.48986(14) -0.14140(11) 0.55321(11) 0.0367(4) Uani 1.000000 . C86 C 0.90370(12) -0.86962(10) 0.15439(10) 0.0306(3) Uani 1.000000 . C87 C 0.61489(13) -0.27220(11) 0.61412(10) 0.0326(3) Uani 1.000000 . C88 C 1.05184(14) -0.09474(12) 0.11130(11) 0.0386(4) Uani 1.000000 . C89 C 0.90882(17) -0.54508(15) 0.84940(12) 0.0500(5) Uani 1.000000 . C90 C 0.69409(17) -0.71050(14) 0.00171(13) 0.0497(5) Uani 1.000000 . C91 C 0.43250(18) -1.07439(13) 0.77169(13) 0.0512(5) Uani 1.000000 . C92 C 0.26851(15) -0.13134(15) 0.62584(13) 0.0512(5) Uani 1.000000 . C93 C 0.57797(19) -0.32241(19) -0.17077(13) 0.0650(6) Uani 1.000000 . H26 H 0.97306(12) -0.04654(10) 0.32364(9) 0.0339(4) Uiso 1.000000 R H54 H 0.90073(12) -0.18168(10) 0.36332(9) 0.0341(4) Uiso 1.000000 R H79 H 0.76787(12) -0.09228(10) 0.60038(10) 0.0342(4) Uiso 1.000000 R H25 H 0.83691(12) 0.04496(10) 0.56052(9) 0.0331(4) Uiso 1.000000 R H37 H 0.97855(12) -0.30183(10) 0.47706(9) 0.0313(4) Uiso 1.000000 R H32 H 1.07301(11) -0.44097(10) 0.41366(9) 0.0297(4) Uiso 1.000000 R H15 H 0.70675(11) -0.36395(9) 0.46347(9) 0.0269(3) Uiso 1.000000 R H87 H 0.65698(13) -0.31705(11) 0.63609(10) 0.0391(4) Uiso 1.000000 R H81 H 0.47285(13) -0.30032(12) 0.69435(10) 0.0419(4) Uiso 1.000000 R H85 H 0.44693(14) -0.09580(11) 0.53262(11) 0.0440(5) Uiso 1.000000 R H73 H 0.63402(13) -0.11498(11) 0.47098(11) 0.0418(4) Uiso 1.000000 R H19 H 0.79403(11) -0.62880(9) 0.53784(9) 0.0270(3) Uiso 1.000000 R H42 H 0.50041(12) -0.70128(10) 0.60315(9) 0.0311(4) Uiso 1.000000 R H27 H 0.47797(11) -0.62673(10) 0.48650(9) 0.0288(4) Uiso 1.000000 R H47 H 0.82740(11) -0.43288(9) 0.24102(9) 0.0272(3) Uiso 1.000000 R H58 H 0.53801(12) -0.43528(10) 0.22476(9) 0.0307(4) Uiso 1.000000 R H12 H 0.49242(11) -0.52786(10) 0.34317(9) 0.0291(4) Uiso 1.000000 R H44 H 1.14328(12) -0.61334(10) 0.33056(10) 0.0328(4) Uiso 1.000000 R H38 H 1.16491(12) -0.73696(10) 0.24445(10) 0.0344(4) Uiso 1.000000 R H21 H 0.84659(11) -0.69518(9) 0.29194(9) 0.0284(4) Uiso 1.000000 R H70 H 0.63681(13) -0.86526(11) 0.58963(10) 0.0395(4) Uiso 1.000000 R H69 H 0.53876(14) -0.98215(11) 0.65428(10) 0.0402(4) Uiso 1.000000 R H66 H 0.45368(12) -0.85583(11) 0.87486(9) 0.0357(4) Uiso 1.000000 R H46 H 0.54767(13) -0.73799(11) 0.81021(9) 0.0359(4) Uiso 1.000000 R H65 H 0.81864(14) -0.81891(12) 0.68526(10) 0.0441(4) Uiso 1.000000 R H83 H 0.92175(14) -0.78213(13) 0.75640(11) 0.0484(5) Uiso 1.000000 R H84 H 0.76496(13) -0.51945(12) 0.78429(10) 0.0412(4) Uiso 1.000000 R H64 H 0.66092(12) -0.55737(11) 0.71261(10) 0.0376(4) Uiso 1.000000 R H78 H 0.89797(12) -0.33067(10) 0.04482(9) 0.0340(4) Uiso 1.000000 R H62 H 0.99781(12) -0.21946(10) 0.05116(9) 0.0345(4) Uiso 1.000000 R H59 H 0.77246(12) -0.13049(10) 0.27027(9) 0.0351(4) Uiso 1.000000 R H31 H 0.67089(12) -0.23824(10) 0.26119(9) 0.0333(4) Uiso 1.000000 R H60 H 0.65932(13) -0.50707(11) 0.09897(10) 0.0379(4) Uiso 1.000000 R H56 H 0.60223(14) -0.51458(12) -0.01130(11) 0.0437(4) Uiso 1.000000 R H80 H 0.65429(13) -0.25413(11) -0.07810(9) 0.0405(4) Uiso 1.000000 R H52 H 0.70419(12) -0.24385(11) 0.03630(9) 0.0352(4) Uiso 1.000000 R H49 H 1.13570(12) -0.83772(10) 0.04622(9) 0.0325(4) Uiso 1.000000 R H45 H 1.28421(12) -0.95116(10) -0.00825(9) 0.0325(4) Uiso 1.000000 R H72 H 1.27673(12) -1.01810(11) 0.22489(10) 0.0372(4) Uiso 1.000000 R H43 H 1.12542(13) -0.90788(11) 0.27891(10) 0.0355(4) Uiso 1.000000 R H86 H 0.92552(12) -0.92549(10) 0.17880(10) 0.0367(4) Uiso 1.000000 R H53 H 0.80681(13) -0.92240(11) 0.11033(10) 0.0398(4) Uiso 1.000000 R H63 H 0.81106(12) -0.64923(11) 0.06429(10) 0.0366(4) Uiso 1.000000 R H82 H 0.93719(12) -0.65488(10) 0.12756(9) 0.0347(4) Uiso 1.000000 R H71a H 0.9631(8) 0.2173(3) 0.43562(19) 0.0479(5) Uiso 1.000000 GR H71b H 0.85270(14) 0.1839(5) 0.4884(6) 0.0479(5) Uiso 1.000000 GR H71c H 0.9571(8) 0.1446(3) 0.5096(4) 0.0479(5) Uiso 1.000000 GR H77a H 1.4537(9) -1.0258(3) -0.03761(14) 0.0576(6) Uiso 1.000000 GR H77b H 1.4905(6) -1.1315(6) -0.01886(12) 0.0576(6) Uiso 1.000000 GR H77c H 1.3782(3) -1.1002(9) -0.02999(19) 0.0576(6) Uiso 1.000000 GR H88a H 1.04085(17) -0.0738(9) 0.0596(2) 0.0579(6) Uiso 1.000000 GR H88b H 1.0856(5) -0.0501(7) 0.1284(4) 0.0579(6) Uiso 1.000000 GR H88c H 1.0977(4) -0.1551(2) 0.1026(6) 0.0579(6) Uiso 1.000000 GR H89a H 0.9251(12) -0.5022(2) 0.80233(15) 0.0750(7) Uiso 1.000000 GR H89b H 0.8365(4) -0.5251(4) 0.8880(7) 0.0750(7) Uiso 1.000000 GR H89c H 0.9593(9) -0.5458(3) 0.8780(8) 0.0750(7) Uiso 1.000000 GR H90a H 0.75712(17) -0.6881(6) -0.0375(7) 0.0746(7) Uiso 1.000000 GR H90b H 0.6501(10) -0.7253(3) -0.0283(8) 0.0746(7) Uiso 1.000000 GR H90c H 0.6530(10) -0.6626(4) 0.04292(16) 0.0746(7) Uiso 1.000000 GR H91a H 0.3981(11) -1.0559(2) 0.7308(7) 0.0768(7) Uiso 1.000000 GR H91b H 0.50649(18) -1.1025(6) 0.7432(8) 0.0768(7) Uiso 1.000000 GR H91c H 0.3947(11) -1.1191(5) 0.81049(17) 0.0768(7) Uiso 1.000000 GR H92a H 0.2848(8) -0.1473(7) 0.5679(3) 0.0767(7) Uiso 1.000000 GR H92b H 0.19421(16) -0.1364(8) 0.6580(6) 0.0767(7) Uiso 1.000000 GR H92c H 0.2800(9) -0.06796(18) 0.6288(9) 0.0767(7) Uiso 1.000000 GR H93a H 0.5496(14) -0.3392(5) -0.2116(7) 0.0975(10) Uiso 1.000000 GR H93b H 0.5304(11) -0.2698(4) -0.13813(19) 0.0975(10) Uiso 1.000000 GR H93c H 0.6486(3) -0.3057(8) -0.1996(8) 0.0975(10) Uiso 1.000000 GR loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0350(6) 0.0221(5) 0.0350(6) -0.0069(4) -0.0142(5) -0.0006(4) O2 0.0492(7) 0.0353(6) 0.0354(6) -0.0175(5) -0.0093(5) 0.0050(5) O3 0.0285(6) 0.0354(6) 0.0378(6) 0.0073(5) -0.0092(5) -0.0034(5) O4 0.0339(6) 0.0303(6) 0.0378(6) -0.0127(5) -0.0108(5) -0.0031(5) N5 0.0349(7) 0.0302(7) 0.0268(6) -0.0144(5) -0.0164(5) 0.0070(5) C6 0.0205(7) 0.0195(6) 0.0237(7) -0.0032(5) -0.0089(5) -0.0014(5) N7 0.0230(6) 0.0224(6) 0.0400(7) -0.0038(5) -0.0090(5) -0.0083(5) O8 0.0429(7) 0.0439(7) 0.0542(7) -0.0133(5) -0.0315(6) 0.0052(6) O9 0.0300(6) 0.0493(7) 0.0418(7) -0.0028(5) -0.0114(5) 0.0026(5) N10 0.0412(8) 0.0381(7) 0.0310(7) -0.0188(6) -0.0205(6) 0.0124(6) N11 0.0280(7) 0.0273(6) 0.0370(7) 0.0039(5) -0.0164(6) -0.0106(5) C12 0.0198(7) 0.0256(7) 0.0303(8) -0.0069(6) -0.0111(6) 0.0016(6) C13 0.0204(7) 0.0165(6) 0.0227(7) -0.0029(5) -0.0076(5) -0.0028(5) C14 0.0208(7) 0.0180(6) 0.0231(7) -0.0027(5) -0.0095(5) -0.0023(5) C15 0.0189(7) 0.0230(7) 0.0262(7) -0.0039(5) -0.0086(6) -0.0005(5) C16 0.0215(7) 0.0199(6) 0.0202(6) -0.0062(5) -0.0087(5) 0.0015(5) C17 0.0208(7) 0.0196(6) 0.0226(7) -0.0038(5) -0.0084(5) 0.0016(5) C18 0.0245(8) 0.0215(7) 0.0270(7) -0.0039(6) -0.0095(6) -0.0028(6) C19 0.0219(7) 0.0219(7) 0.0265(7) -0.0033(5) -0.0118(6) -0.0014(5) C20 0.0232(7) 0.0213(7) 0.0325(8) -0.0018(6) -0.0107(6) -0.0043(6) C21 0.0218(7) 0.0237(7) 0.0281(7) -0.0052(6) -0.0111(6) -0.0008(6) C22 0.0192(7) 0.0193(6) 0.0216(7) -0.0044(5) -0.0087(5) -0.0002(5) O23 0.0476(8) 0.0674(9) 0.0512(8) -0.0028(7) -0.0355(6) -0.0046(6) C24 0.0196(7) 0.0217(7) 0.0237(7) -0.0038(5) -0.0096(5) 0.0009(5) C25 0.0288(8) 0.0228(7) 0.0325(8) -0.0024(6) -0.0121(6) -0.0081(6) C26 0.0304(8) 0.0270(7) 0.0278(8) -0.0015(6) -0.0118(6) -0.0027(6) C27 0.0195(7) 0.0272(7) 0.0271(7) -0.0062(6) -0.0092(6) -0.0003(6) C28 0.0221(7) 0.0206(7) 0.0256(7) -0.0046(5) -0.0104(6) 0.0011(5) C29 0.0292(8) 0.0217(7) 0.0239(7) -0.0062(6) -0.0114(6) 0.0019(5) C30 0.0246(7) 0.0208(7) 0.0352(8) -0.0026(6) -0.0157(6) -0.0004(6) C31 0.0265(8) 0.0300(8) 0.0270(7) -0.0061(6) -0.0097(6) 0.0036(6) C32 0.0192(7) 0.0262(7) 0.0319(8) -0.0048(6) -0.0119(6) -0.0009(6) C33 0.0277(8) 0.0220(7) 0.0279(7) -0.0016(6) -0.0116(6) -0.0024(6) C34 0.0237(7) 0.0220(7) 0.0349(8) -0.0028(6) -0.0129(6) -0.0048(6) C35 0.0304(8) 0.0240(7) 0.0265(7) -0.0081(6) -0.0149(6) 0.0061(6) O36 0.0621(9) 0.0671(9) 0.0409(7) 0.0021(7) -0.0355(7) -0.0073(6) C37 0.0253(8) 0.0242(7) 0.0335(8) -0.0074(6) -0.0139(6) -0.0032(6) C38 0.0215(8) 0.0270(7) 0.0358(8) 0.0004(6) -0.0094(6) -0.0051(6) C39 0.0203(7) 0.0198(6) 0.0239(7) -0.0040(5) -0.0082(6) -0.0012(5) C40 0.0305(8) 0.0289(8) 0.0290(8) -0.0074(6) -0.0137(6) 0.0078(6) C41 0.0289(8) 0.0239(7) 0.0317(8) -0.0071(6) -0.0147(6) 0.0036(6) C42 0.0245(8) 0.0269(7) 0.0261(7) -0.0092(6) -0.0067(6) 0.0021(6) C43 0.0306(8) 0.0315(8) 0.0268(8) -0.0038(6) -0.0106(6) -0.0025(6) C44 0.0202(7) 0.0266(7) 0.0377(8) -0.0047(6) -0.0126(6) -0.0021(6) C45 0.0259(8) 0.0270(7) 0.0265(7) -0.0063(6) -0.0060(6) -0.0003(6) C46 0.0353(9) 0.0284(8) 0.0285(8) -0.0036(6) -0.0153(7) 0.0013(6) C47 0.0209(7) 0.0233(7) 0.0252(7) -0.0070(5) -0.0083(6) 0.0001(5) C48 0.0244(7) 0.0300(7) 0.0242(7) -0.0035(6) -0.0102(6) 0.0003(6) C49 0.0291(8) 0.0230(7) 0.0304(8) -0.0045(6) -0.0124(6) 0.0030(6) C50 0.0291(8) 0.0229(7) 0.0238(7) -0.0047(6) -0.0108(6) 0.0008(5) C51 0.0217(7) 0.0241(7) 0.0353(8) -0.0022(6) -0.0092(6) -0.0008(6) C52 0.0297(8) 0.0308(8) 0.0270(8) -0.0034(6) -0.0103(6) 0.0009(6) C53 0.0322(9) 0.0293(8) 0.0403(9) -0.0075(6) -0.0138(7) -0.0039(7) C54 0.0330(8) 0.0236(7) 0.0322(8) -0.0006(6) -0.0161(7) -0.0078(6) C55 0.0258(8) 0.0380(9) 0.0326(8) -0.0062(6) -0.0127(6) -0.0025(7) C56 0.0396(9) 0.0375(9) 0.0387(9) -0.0056(7) -0.0208(7) -0.0060(7) C57 0.0237(8) 0.0291(8) 0.0286(8) 0.0005(6) -0.0094(6) -0.0071(6) C58 0.0251(8) 0.0265(7) 0.0305(8) -0.0050(6) -0.0161(6) 0.0024(6) C59 0.0326(8) 0.0271(7) 0.0287(8) -0.0043(6) -0.0117(6) -0.0022(6) C60 0.0364(9) 0.0292(8) 0.0336(8) -0.0051(7) -0.0179(7) 0.0010(6) C61 0.0294(8) 0.0374(8) 0.0231(7) -0.0100(6) -0.0118(6) 0.0067(6) C62 0.0276(8) 0.0301(8) 0.0285(8) -0.0085(6) -0.0086(6) 0.0023(6) C63 0.0296(8) 0.0296(8) 0.0320(8) -0.0021(6) -0.0118(6) 0.0004(6) C64 0.0268(8) 0.0357(8) 0.0341(8) -0.0047(6) -0.0150(7) 0.0050(7) C65 0.0404(10) 0.0373(9) 0.0319(8) -0.0009(7) -0.0145(7) 0.0002(7) C66 0.0308(8) 0.0324(8) 0.0243(7) -0.0041(6) -0.0087(6) 0.0034(6) C67 0.0330(9) 0.0486(10) 0.0293(8) 0.0032(7) -0.0169(7) -0.0076(7) C68 0.0246(8) 0.0259(7) 0.0363(8) -0.0024(6) -0.0115(6) -0.0124(6) C69 0.0410(9) 0.0291(8) 0.0312(8) -0.0068(7) -0.0131(7) -0.0008(6) C70 0.0378(9) 0.0344(8) 0.0247(8) -0.0078(7) -0.0083(7) 0.0022(6) C71 0.0383(9) 0.0216(7) 0.0412(9) -0.0066(6) -0.0193(7) -0.0018(6) C72 0.0297(8) 0.0308(8) 0.0340(8) -0.0006(6) -0.0156(7) 0.0026(6) C73 0.0336(9) 0.0348(8) 0.0388(9) -0.0058(7) -0.0152(7) -0.0036(7) C74 0.0290(8) 0.0548(10) 0.0280(8) -0.0052(7) -0.0145(7) 0.0013(7) C75 0.0309(9) 0.0384(9) 0.0320(8) -0.0069(7) -0.0095(7) -0.0074(7) C76 0.0307(8) 0.0284(8) 0.0307(8) -0.0053(6) -0.0110(6) 0.0064(6) C77 0.0287(9) 0.0408(9) 0.0423(9) 0.0021(7) -0.0097(7) -0.0143(7) C78 0.0326(8) 0.0272(7) 0.0263(7) -0.0057(6) -0.0113(6) -0.0002(6) C79 0.0271(8) 0.0269(7) 0.0306(8) -0.0044(6) -0.0082(6) -0.0055(6) C80 0.0339(9) 0.0388(9) 0.0257(8) 0.0036(7) -0.0121(7) 0.0032(6) C81 0.0331(9) 0.0370(9) 0.0341(8) -0.0053(7) -0.0110(7) -0.0026(7) C82 0.0284(8) 0.0275(8) 0.0315(8) -0.0037(6) -0.0107(6) -0.0052(6) C83 0.0354(9) 0.0496(10) 0.0361(9) 0.0056(8) -0.0186(7) 0.0014(8) C84 0.0323(9) 0.0398(9) 0.0331(8) -0.0062(7) -0.0138(7) -0.0013(7) C85 0.0366(9) 0.0339(8) 0.0457(10) 0.0041(7) -0.0251(8) -0.0068(7) C86 0.0294(8) 0.0262(8) 0.0363(8) -0.0012(6) -0.0127(7) -0.0033(6) C87 0.0286(8) 0.0335(8) 0.0354(8) -0.0027(6) -0.0107(7) -0.0076(7) C88 0.0327(9) 0.0377(9) 0.0446(10) -0.0148(7) -0.0085(7) -0.0011(7) C89 0.0481(12) 0.0703(13) 0.0428(10) -0.0181(10) -0.0259(9) 0.0021(9) C90 0.0491(12) 0.0543(11) 0.0604(12) -0.0120(9) -0.0374(10) 0.0119(9) C91 0.0626(13) 0.0399(10) 0.0491(11) -0.0236(9) -0.0101(9) -0.0010(8) C92 0.0338(10) 0.0692(13) 0.0518(11) -0.0013(9) -0.0206(9) 0.0043(10) C93 0.0620(14) 0.1052(19) 0.0388(11) -0.0186(13) -0.0313(10) 0.0145(11) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.250800013542 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.5290002823 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' loop_ _citation_id _citation_doi _citation_year 1 10.1126/sciadv.1501491 2016 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C71 O1 C30 117.30(12) . . ? C91 O2 C76 116.50(13) . . ? C77 O3 C51 117.48(12) . . ? C88 O4 C41 116.99(12) . . ? C35 N5 C29 116.63(11) . . ? C48 N5 C29 122.96(12) . . ? C48 N5 C35 120.40(12) . . ? C27 C6 C13 118.99(13) . . ? C39 C6 C13 108.93(12) . . ? C39 C6 C27 132.07(13) . . ? C34 N7 C18 119.85(12) . . ? C68 N7 C18 118.97(12) . . ? C68 N7 C34 116.80(12) . . ? C90 O8 C55 117.46(13) . . ? C92 O9 C75 117.16(14) . . ? C50 N10 C40 121.01(12) . . ? C61 N10 C40 116.96(12) . . ? C61 N10 C50 121.96(12) . . ? C33 N11 C20 122.69(12) . . ? C57 N11 C20 116.81(12) . . ? C57 N11 C33 119.28(12) . . ? C58 C12 C39 119.57(13) . . ? C19 C13 C6 121.91(13) . . ? C22 C13 C6 110.24(11) . . ? C22 C13 C19 127.81(12) . . ? C39 C14 C22 110.60(12) . . ? C47 C14 C22 127.72(12) . . ? C47 C14 C39 121.68(13) . . ? C18 C15 C16 118.98(13) . . ? C22 C16 C15 126.90(12) . . ? C24 C16 C15 122.09(12) . . ? C24 C16 C22 110.96(11) . . ? C22 C17 C21 126.32(12) . . ? C28 C17 C21 122.53(13) . . ? C28 C17 C22 111.11(12) . . ? C15 C18 N7 120.58(13) . . ? C37 C18 N7 120.29(12) . . ? C37 C18 C15 119.13(13) . . ? C50 C19 C13 118.87(13) . . ? C43 C20 N11 121.26(13) . . ? C49 C20 N11 120.01(13) . . ? C49 C20 C43 118.68(13) . . ? C33 C21 C17 119.25(13) . . ? C14 C22 C13 101.47(10) . . ? C16 C22 C13 114.26(11) . . ? C16 C22 C14 115.17(11) . . ? C17 C22 C13 111.95(11) . . ? C17 C22 C14 113.48(11) . . ? C17 C22 C16 101.04(11) . . ? C89 O23 C74 118.13(14) . . ? C28 C24 C16 108.54(12) . . ? C32 C24 C16 118.81(13) . . ? C32 C24 C28 132.52(13) . . ? C79 C25 C30 119.87(13) . . ? C54 C26 C30 120.16(14) . . ? C42 C27 C6 119.78(13) . . ? C24 C28 C17 107.95(12) . . ? C44 C28 C17 118.19(13) . . ? C44 C28 C24 133.66(13) . . ? C47 C29 N5 118.85(13) . . ? C58 C29 N5 121.66(13) . . ? C58 C29 C47 119.43(13) . . ? C25 C30 O1 124.73(13) . . ? C26 C30 O1 115.65(13) . . ? C26 C30 C25 119.61(13) . . ? C59 C31 C35 120.50(14) . . ? C37 C32 C24 119.53(13) . . ? C21 C33 N11 118.80(13) . . ? C38 C33 N11 122.52(13) . . ? C38 C33 C21 118.66(13) . . ? C54 C34 N7 121.83(13) . . ? C79 C34 N7 119.15(14) . . ? C79 C34 C54 118.98(13) . . ? C31 C35 N5 119.86(13) . . ? C78 C35 N5 121.17(13) . . ? C78 C35 C31 118.93(13) . . ? C93 O36 C67 116.95(16) . . ? C32 C37 C18 121.42(13) . . ? C44 C38 C33 121.13(13) . . ? C12 C39 C6 132.05(13) . . ? C14 C39 C6 108.65(12) . . ? C14 C39 C12 119.23(13) . . ? C46 C40 N10 120.17(14) . . ? C70 C40 N10 121.09(14) . . ? C70 C40 C46 118.74(14) . . ? C59 C41 O4 115.86(13) . . ? C62 C41 O4 124.31(14) . . ? C62 C41 C59 119.82(14) . . ? C50 C42 C27 121.25(13) . . ? C72 C43 C20 120.24(14) . . ? C38 C44 C28 119.93(13) . . ? C51 C45 C49 119.31(14) . . ? C66 C46 C40 120.37(14) . . ? C29 C47 C14 119.12(13) . . ? C52 C48 N5 120.71(13) . . ? C60 C48 N5 121.68(13) . . ? C60 C48 C52 117.61(14) . . ? C45 C49 C20 121.52(14) . . ? C19 C50 N10 120.58(13) . . ? C42 C50 N10 120.22(13) . . ? C42 C50 C19 119.20(13) . . ? C45 C51 O3 124.29(14) . . ? C72 C51 O3 115.86(13) . . ? C72 C51 C45 119.83(14) . . ? C80 C52 C48 121.49(15) . . ? C86 C53 C55 120.27(14) . . ? C34 C54 C26 120.58(13) . . ? C53 C55 O8 115.59(14) . . ? C63 C55 O8 124.55(14) . . ? C63 C55 C53 119.87(14) . . ? C67 C56 C60 120.67(15) . . ? C82 C57 N11 121.99(13) . . ? C86 C57 N11 119.13(13) . . ? C86 C57 C82 118.88(14) . . ? C29 C58 C12 120.95(13) . . ? C41 C59 C31 120.13(14) . . ? C56 C60 C48 120.89(15) . . ? C64 C61 N10 122.00(14) . . ? C65 C61 N10 119.22(15) . . ? C65 C61 C64 118.69(14) . . ? C78 C62 C41 119.58(14) . . ? C82 C63 C55 119.34(14) . . ? C84 C64 C61 121.19(15) . . ? C83 C65 C61 120.58(16) . . ? C76 C66 C46 120.58(14) . . ? C56 C67 O36 115.14(16) . . ? C80 C67 O36 125.48(16) . . ? C80 C67 C56 119.38(14) . . ? C73 C68 N7 122.12(15) . . ? C87 C68 N7 119.74(14) . . ? C87 C68 C73 118.14(15) . . ? C76 C69 C70 119.40(15) . . ? C69 C70 C40 121.03(15) . . ? C51 C72 C43 120.41(14) . . ? C85 C73 C68 120.57(16) . . ? C83 C74 O23 115.03(15) . . ? C84 C74 O23 125.15(16) . . ? C84 C74 C83 119.81(15) . . ? C81 C75 O9 114.82(15) . . ? C85 C75 O9 124.68(15) . . ? C85 C75 C81 120.50(16) . . ? C66 C76 O2 115.45(14) . . ? C69 C76 O2 124.69(14) . . ? C69 C76 C66 119.86(14) . . ? C62 C78 C35 120.98(14) . . ? C34 C79 C25 120.78(14) . . ? C67 C80 C52 119.87(15) . . ? C87 C81 C75 119.77(16) . . ? C63 C82 C57 121.00(14) . . ? C74 C83 C65 120.45(16) . . ? C74 C84 C64 119.28(16) . . ? C75 C85 C73 119.64(15) . . ? C57 C86 C53 120.61(15) . . ? C81 C87 C68 121.38(15) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C30 1.3697(17) . ? O1 C71 1.4294(18) . ? O2 C76 1.3738(19) . ? O2 C91 1.413(2) . ? O3 C51 1.3693(18) . ? O3 C77 1.426(2) . ? O4 C41 1.3728(18) . ? O4 C88 1.430(2) . ? N5 C29 1.4223(18) . ? N5 C35 1.4320(19) . ? N5 C48 1.4104(19) . ? C6 C13 1.3998(19) . ? C6 C27 1.390(2) . ? C6 C39 1.4649(19) . ? N7 C18 1.4205(18) . ? N7 C34 1.4295(19) . ? N7 C68 1.431(2) . ? O8 C55 1.3745(19) . ? O8 C90 1.425(2) . ? O9 C75 1.384(2) . ? O9 C92 1.404(2) . ? N10 C40 1.4248(19) . ? N10 C50 1.4069(19) . ? N10 C61 1.429(2) . ? N11 C20 1.4283(19) . ? N11 C33 1.4073(19) . ? N11 C57 1.4311(19) . ? C12 C39 1.392(2) . ? C12 C58 1.387(2) . ? C13 C19 1.3815(19) . ? C13 C22 1.5300(18) . ? C14 C22 1.5264(18) . ? C14 C39 1.399(2) . ? C14 C47 1.3782(19) . ? C15 C16 1.3827(19) . ? C15 C18 1.396(2) . ? C16 C22 1.5217(18) . ? C16 C24 1.398(2) . ? C17 C21 1.3755(19) . ? C17 C22 1.5229(19) . ? C17 C28 1.401(2) . ? C18 C37 1.402(2) . ? C19 C50 1.402(2) . ? C20 C43 1.396(2) . ? C20 C49 1.387(2) . ? C21 C33 1.403(2) . ? O23 C74 1.370(2) . ? O23 C89 1.419(2) . ? C24 C28 1.4734(19) . ? C24 C32 1.392(2) . ? C25 C30 1.386(2) . ? C25 C79 1.391(2) . ? C26 C30 1.395(2) . ? C26 C54 1.383(2) . ? C27 C42 1.380(2) . ? C28 C44 1.392(2) . ? C29 C47 1.400(2) . ? C29 C58 1.401(2) . ? C31 C35 1.392(2) . ? C31 C59 1.382(2) . ? C32 C37 1.386(2) . ? C33 C38 1.404(2) . ? C34 C54 1.391(2) . ? C34 C79 1.389(2) . ? C35 C78 1.387(2) . ? O36 C67 1.3794(19) . ? O36 C93 1.403(3) . ? C38 C44 1.395(2) . ? C40 C46 1.393(2) . ? C40 C70 1.386(2) . ? C41 C59 1.393(2) . ? C41 C62 1.385(2) . ? C42 C50 1.404(2) . ? C43 C72 1.384(2) . ? C45 C49 1.390(2) . ? C45 C51 1.384(2) . ? C46 C66 1.379(2) . ? C48 C52 1.392(2) . ? C48 C60 1.401(2) . ? C51 C72 1.395(2) . ? C52 C80 1.391(2) . ? C53 C55 1.390(2) . ? C53 C86 1.374(2) . ? C55 C63 1.389(2) . ? C56 C60 1.379(2) . ? C56 C67 1.388(2) . ? C57 C82 1.387(2) . ? C57 C86 1.393(2) . ? C61 C64 1.382(2) . ? C61 C65 1.397(2) . ? C62 C78 1.390(2) . ? C63 C82 1.389(2) . ? C64 C84 1.397(2) . ? C65 C83 1.377(2) . ? C66 C76 1.384(2) . ? C67 C80 1.382(2) . ? C68 C73 1.382(2) . ? C68 C87 1.396(2) . ? C69 C70 1.393(2) . ? C69 C76 1.384(2) . ? C73 C85 1.414(2) . ? C74 C83 1.388(3) . ? C74 C84 1.388(2) . ? C75 C81 1.378(2) . ? C75 C85 1.369(2) . ? C81 C87 1.382(2) . ?