#------------------------------------------------------------------------------ #$Date: 2019-04-14 03:42:31 +0300 (Sun, 14 Apr 2019) $ #$Revision: 214633 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/67/7156779.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_7156779 loop_ _publ_author_name 'Hu, Wei-Bo' 'Wang, Guo' 'qiang, hui' 'guo, yunzhe' 'yang, jie' 'Wen, Ke' _publ_section_title ; Systematic rim cyano functionalization of pillar[5]arene and corresponding host−guest property varieties ; _journal_name_full 'Organic & Biomolecular Chemistry' _journal_paper_doi 10.1039/C9OB00396G _journal_year 2019 _chemical_formula_moiety 'C45 H20 N10, 3(C2 H3 N)' _chemical_formula_sum 'C51 H29 N13' _chemical_formula_weight 823.87 _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 geom _atom_sites_solution_primary dual _audit_creation_date 2018-02-01 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _audit_update_record ; 2018-09-30 deposited with the CCDC. 2019-04-12 downloaded from the CCDC. ; _cell_angle_alpha 78.58 _cell_angle_beta 63.598(2) _cell_angle_gamma 63.598(2) _cell_formula_units_Z 2 _cell_length_a 13.9003(17) _cell_length_b 13.9234(16) _cell_length_c 13.9234(16) _cell_measurement_reflns_used 9074 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 26.72 _cell_measurement_theta_min 2.87 _cell_volume 2161.9(4) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 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 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 149.99 _diffrn_measured_fraction_theta_full 0.786 _diffrn_measured_fraction_theta_max 0.805 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1300 _diffrn_reflns_av_unetI/netI 0.1759 _diffrn_reflns_Laue_measured_fraction_full 0.786 _diffrn_reflns_Laue_measured_fraction_max 0.805 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 40087 _diffrn_reflns_point_group_measured_fraction_full 0.786 _diffrn_reflns_point_group_measured_fraction_max 0.805 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.013 _diffrn_reflns_theta_min 3.021 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.080 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6337 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1480 before and 0.0825 after correction. The Ratio of minimum to maximum transmission is 0.8501. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.266 _exptl_crystal_description block _exptl_crystal_F_000 852 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.467 _refine_diff_density_min -0.283 _refine_diff_density_rms 0.047 _refine_ls_extinction_coef 0.020(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/1 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 0.901 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 581 _refine_ls_number_reflns 7607 _refine_ls_number_restraints 23 _refine_ls_restrained_S_all 0.906 _refine_ls_R_factor_all 0.1494 _refine_ls_R_factor_gt 0.0655 _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^)+(0.0780P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1480 _refine_ls_wR_factor_ref 0.1715 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3743 _reflns_number_total 7607 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9ob00396g2.cif _cod_data_source_block mo_10cn_0ma _cod_database_code 7156779 _shelx_shelxl_version_number 2018/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C1AA-N0AA 1.15 with sigma of 0.01 C0AA-C1AA 1.45 with sigma of 0.01 3. Rigid bond restraints C1AA, C0AA, N0AA with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002 4. Uiso/Uaniso restraints and constraints Uanis(N0AA) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 5.a Secondary CH2 refined with riding coordinates: C35(H35A,H35B), C26(H26A,H26B), C8(H8A,H8B), C17(H17A,H17B), C1(H1A,H1B) 5.b Aromatic/amide H refined with riding coordinates: C11(H11), C31(H31), C28(H28), C38(H38), C14(H14), C3(H3), C6(H6), C22(H22), C19(H19), C41(H41) 5.c Idealised Me refined as rotating group: C01N(H01A,H01B,H01C), C01O(H01D,H01E,H01F), C0AA(H0AA,H0AB,H0AC) ; _shelx_res_file ; TITL mo_10cn_0ma_a.res in P-1 mo_10cn_0ma.res created by SHELXL-2018/1 at 15:10:41 on 01-Feb-2018 REM Old TITL mo_10CN_0ma in P-1 REM SHELXT solution in P-1 REM R1 0.219, Rweak 0.030, Alpha 0.101, Orientation as input REM Formula found by SHELXT: C48 N11 O CELL 0.71073 13.9003 13.9234 13.9234 78.582 63.598 63.598 ZERR 2 0.0017 0.0016 0.0016 0 0.002 0.002 LATT 1 SFAC C H N UNIT 102 58 26 DFIX 1.15 0.01 C1AA N0AA DFIX 1.45 0.01 C0AA C1AA DELU 0.001 0.002 C1AA C0AA N0AA ISOR 0.01 0.02 H0Aa N0AA C0AA C1AA L.S. 20 PLAN 10 TEMP -123.16 BOND $H list 4 fmap 2 acta OMIT 1 -1 3 OMIT 2 1 1 OMIT 5 -3 3 OMIT -4 1 1 OMIT -2 1 0 OMIT 3 -3 5 OMIT 1 -1 2 OMIT 3 -2 3 OMIT -1 2 2 OMIT 2 0 2 OMIT 1 -3 3 OMIT 5 -1 3 OMIT -3 2 0 OMIT 5 4 1 OMIT -4 1 0 OMIT 5 -2 2 OMIT 0 1 1 OMIT 3 -1 2 OMIT -4 2 2 OMIT 5 3 0 OMIT 6 -4 3 OMIT 0 -1 1 OMIT 3 6 10 OMIT 5 -4 1 OMIT -3 0 4 OMIT 3 2 3 REM REM REM WGHT 0.078000 EXTI 0.019960 FVAR 0.88049 N5 3 0.032061 0.869462 0.469149 11.00000 0.02475 0.02528 = 0.04471 -0.00038 -0.01946 -0.00832 N4 3 0.683174 0.674036 0.867574 11.00000 0.04082 0.03868 = 0.05029 -0.01165 -0.02746 -0.00969 N1 3 1.062094 0.224999 0.258087 11.00000 0.03592 0.02528 = 0.03774 -0.00180 -0.01525 -0.00787 N8 3 0.628345 1.118504 0.009094 11.00000 0.04133 0.02820 = 0.03312 0.00177 -0.01368 -0.01730 C12 1 0.839363 0.491245 0.541336 11.00000 0.01847 0.02069 = 0.02834 -0.00105 -0.01592 -0.00590 C29 1 0.179002 0.889906 0.522484 11.00000 0.02105 0.01635 = 0.03079 -0.00206 -0.01356 -0.00407 C11 1 0.893705 0.400041 0.478827 11.00000 0.02365 0.01860 = 0.02947 0.00055 -0.01382 -0.00654 AFIX 43 H11 2 0.887623 0.335324 0.512268 11.00000 -1.20000 AFIX 0 N9 3 0.875189 0.374183 0.140226 11.00000 0.04352 0.02757 = 0.05221 0.00453 -0.01711 -0.01911 C9 1 0.967486 0.495580 0.312533 11.00000 0.02104 0.02198 = 0.02915 0.00058 -0.01226 -0.00718 C31 1 0.318146 0.961528 0.493761 11.00000 0.02561 0.02377 = 0.03170 -0.00020 -0.01301 -0.01217 AFIX 43 H31 2 0.362219 1.002870 0.453256 11.00000 -1.20000 AFIX 0 C21 1 0.399579 0.711163 0.736248 11.00000 0.02662 0.02120 = 0.02635 0.00159 -0.01335 -0.01161 C18 1 0.637419 0.564586 0.691259 11.00000 0.02468 0.01959 = 0.02236 0.00023 -0.01190 -0.00901 C28 1 0.187394 0.841974 0.619188 11.00000 0.02167 0.02044 = 0.03195 -0.00033 -0.01132 -0.00938 AFIX 43 H28 2 0.140981 0.803003 0.661131 11.00000 -1.20000 AFIX 0 N2 3 0.770355 0.756715 0.596049 11.00000 0.04912 0.02731 = 0.04390 -0.00769 -0.01443 -0.01679 C43 1 0.586001 1.058490 0.058329 11.00000 0.02979 0.02008 = 0.02516 -0.00347 -0.01268 -0.00751 C33 1 0.097320 0.878832 0.491948 11.00000 0.01911 0.01646 = 0.02888 0.00077 -0.00941 -0.00441 C38 1 0.529362 0.811207 0.138521 11.00000 0.02655 0.01788 = 0.03238 -0.00204 -0.01637 -0.00680 AFIX 43 H38 2 0.564982 0.738187 0.117929 11.00000 -1.20000 AFIX 0 C5 1 0.949235 0.585926 0.140816 11.00000 0.01786 0.02499 = 0.02193 -0.00057 -0.00550 -0.00732 C27 1 0.262990 0.850869 0.654410 11.00000 0.02054 0.01816 = 0.02821 -0.00363 -0.01020 -0.00489 C40 1 0.531199 0.985125 0.116866 11.00000 0.02728 0.02166 = 0.02239 0.00262 -0.01534 -0.01138 C13 1 0.855399 0.584087 0.487004 11.00000 0.02190 0.02046 = 0.02903 -0.00109 -0.01356 -0.00683 C30 1 0.245408 0.949126 0.456718 11.00000 0.01818 0.01713 = 0.03070 -0.00293 -0.01250 -0.00153 C35 1 0.240488 0.999218 0.349856 11.00000 0.01975 0.02189 = 0.03279 0.00065 -0.01291 -0.00671 AFIX 23 H35A 2 0.184509 0.983387 0.336876 11.00000 -1.20000 H35B 2 0.210524 1.078052 0.354523 11.00000 -1.20000 AFIX 0 C39 1 0.591176 0.876337 0.085864 11.00000 0.02499 0.02300 = 0.02248 -0.00023 -0.01494 -0.00908 C26 1 0.275348 0.794100 0.756038 11.00000 0.02237 0.02447 = 0.02625 -0.00195 -0.01134 -0.00874 AFIX 23 H26A 2 0.220471 0.758162 0.789092 11.00000 -1.20000 H26B 2 0.252462 0.848131 0.807583 11.00000 -1.20000 AFIX 0 C14 1 0.916594 0.586619 0.375687 11.00000 0.02281 0.02112 = 0.03257 0.00237 -0.01279 -0.00857 AFIX 43 H14 2 0.923804 0.650983 0.342337 11.00000 -1.20000 AFIX 0 N7 3 0.313717 0.719663 0.307626 11.00000 0.03508 0.02861 = 0.06448 -0.00768 -0.00735 -0.01425 C3 1 0.805080 0.641164 0.062606 11.00000 0.02045 0.02392 = 0.02827 -0.00506 -0.00875 -0.00849 AFIX 43 H3 2 0.760050 0.622647 0.040319 11.00000 -1.20000 AFIX 0 C23 1 0.577877 0.648831 0.764999 11.00000 0.02659 0.02551 = 0.02599 -0.00014 -0.01464 -0.01327 C32 1 0.326390 0.913529 0.589897 11.00000 0.02048 0.02515 = 0.03227 -0.00201 -0.01240 -0.00949 C7 1 0.867466 0.768609 0.080828 11.00000 0.02578 0.02506 = 0.02835 0.00054 -0.01178 -0.01228 C6 1 0.942752 0.689682 0.124517 11.00000 0.02726 0.02830 = 0.03194 0.00035 -0.01659 -0.01111 AFIX 43 H6 2 0.990568 0.707556 0.143472 11.00000 -1.20000 AFIX 0 C36 1 0.359633 0.958074 0.255651 11.00000 0.02132 0.02112 = 0.02607 0.00152 -0.01578 -0.00527 C2 1 0.798935 0.745970 0.047381 11.00000 0.02039 0.02285 = 0.02037 -0.00431 -0.00496 -0.00793 C4 1 0.877211 0.563513 0.110488 11.00000 0.02114 0.02231 = 0.02329 -0.00307 -0.00600 -0.00778 C10 1 0.957846 0.401733 0.366453 11.00000 0.01906 0.02234 = 0.03012 -0.00016 -0.01282 -0.00585 C37 1 0.416497 0.851166 0.220653 11.00000 0.02257 0.02300 = 0.03172 -0.00037 -0.01345 -0.00844 C22 1 0.461246 0.721718 0.785986 11.00000 0.02796 0.02133 = 0.02461 -0.00385 -0.01211 -0.00936 AFIX 43 H22 2 0.424289 0.778938 0.834921 11.00000 -1.20000 AFIX 0 C8 1 1.029385 0.502062 0.190074 11.00000 0.02500 0.02656 = 0.02806 -0.00008 -0.01136 -0.00817 AFIX 23 H8A 2 1.097654 0.518879 0.171922 11.00000 -1.20000 H8B 2 1.059352 0.431260 0.158661 11.00000 -1.20000 AFIX 0 C17 1 0.766350 0.490488 0.661766 11.00000 0.02773 0.02086 = 0.02797 0.00101 -0.01653 -0.00769 AFIX 23 H17A 2 0.773432 0.416528 0.684788 11.00000 -1.20000 H17B 2 0.797594 0.513390 0.700473 11.00000 -1.20000 AFIX 0 C19 1 0.573914 0.551511 0.644259 11.00000 0.02526 0.02504 = 0.02761 -0.00461 -0.01327 -0.00969 AFIX 43 H19 2 0.610379 0.493454 0.596424 11.00000 -1.20000 AFIX 0 C20 1 0.456998 0.622962 0.666743 11.00000 0.02657 0.02720 = 0.02791 -0.00277 -0.01439 -0.01180 C15 1 1.015318 0.303451 0.306295 11.00000 0.02488 0.02336 = 0.02836 0.00194 -0.01285 -0.00822 C1 1 0.716483 0.830440 -0.000102 11.00000 0.02403 0.02543 = 0.02396 -0.00224 -0.01186 -0.00892 AFIX 23 H1A 2 0.717723 0.798171 -0.058159 11.00000 -1.20000 H1B 2 0.743515 0.888906 -0.031525 11.00000 -1.20000 AFIX 0 C41 1 0.418074 1.024954 0.201111 11.00000 0.02614 0.01828 = 0.02802 -0.00180 -0.01533 -0.00491 AFIX 43 H41 2 0.381281 1.098322 0.220900 11.00000 -1.20000 AFIX 0 C44 1 0.875985 0.457692 0.127538 11.00000 0.02065 0.02998 = 0.02774 -0.00264 -0.00718 -0.00891 C42 1 0.357792 0.778906 0.270504 11.00000 0.02573 0.02251 = 0.04719 -0.00616 -0.01213 -0.00736 C25 1 0.636599 0.663756 0.821370 11.00000 0.03027 0.02281 = 0.03073 -0.00626 -0.01753 -0.00528 N3 3 0.344826 0.584774 0.581332 11.00000 0.03615 0.05498 = 0.06390 -0.03105 -0.02541 -0.00635 C16 1 0.807118 0.680431 0.547783 11.00000 0.03368 0.02338 = 0.03300 0.00300 -0.01497 -0.01411 C24 1 0.393766 0.602464 0.618453 11.00000 0.02509 0.03373 = 0.04069 -0.01511 -0.01562 -0.00311 N10 3 0.858558 0.961216 0.071626 11.00000 0.06929 0.03480 = 0.08584 0.01389 -0.05370 -0.02894 C45 1 0.861981 0.876306 0.073619 11.00000 0.04135 0.03138 = 0.04724 0.00545 -0.03090 -0.01585 N6 3 0.462633 0.941569 0.653626 11.00000 0.07525 0.08384 = 0.05858 0.02492 -0.04415 -0.06166 C34 1 0.403080 0.929307 0.624471 11.00000 0.04239 0.04145 = 0.03809 0.01220 -0.02189 -0.02974 N01K 3 0.070812 0.750357 0.243189 11.00000 0.14226 0.08550 = 0.11690 0.03040 -0.09192 -0.07290 C01L 1 0.067939 0.836024 0.223895 11.00000 0.07856 0.06963 = 0.06257 0.00187 -0.03771 -0.03866 N01M 3 0.603199 0.532259 1.096072 11.00000 0.13523 0.08677 = 0.16288 0.04311 -0.07417 -0.06769 C01N 1 0.068696 0.940856 0.197686 11.00000 0.08055 0.05679 = 0.06577 -0.00321 -0.02587 -0.02158 AFIX 137 H01A 2 0.018814 0.980850 0.158544 11.00000 -1.50000 H01B 2 0.149279 0.934027 0.152838 11.00000 -1.50000 H01C 2 0.038513 0.979214 0.263793 11.00000 -1.50000 AFIX 0 C01O 1 0.675973 0.380075 0.960155 11.00000 0.20569 0.10425 = 0.08748 -0.00684 0.01500 -0.05521 AFIX 137 H01D 2 0.625333 0.403913 0.921197 11.00000 -1.50000 H01E 2 0.673600 0.313766 0.999091 11.00000 -1.50000 H01F 2 0.756876 0.366915 0.909178 11.00000 -1.50000 AFIX 0 C2AA 1 0.634359 0.463084 1.036251 11.00000 0.09489 0.07993 = 0.09878 0.03229 -0.02451 -0.04628 C1AA 1 0.641211 0.750557 0.363086 11.00000 0.11838 0.12146 = 0.14016 0.02943 -0.05051 -0.01174 C0AA 1 0.591009 0.675892 0.369805 11.00000 0.15122 0.14380 = 0.16880 0.06608 -0.05750 -0.05058 AFIX 137 H0AA 2 0.611517 0.617387 0.419009 11.00000 -1.50000 H0AB 2 0.622453 0.646459 0.298505 11.00000 -1.50000 H0AC 2 0.505307 0.713637 0.396417 11.00000 -1.50000 AFIX 0 N0AA 3 0.683925 0.809877 0.351623 11.00000 0.21041 0.11287 = 0.26282 0.01732 -0.07439 -0.04444 HKLF 4 REM mo_10cn_0ma_a.res in P-1 REM R1 = 0.0655 for 3743 Fo > 4sig(Fo) and 0.1494 for all 7607 data REM 581 parameters refined using 23 restraints END WGHT 0.0774 0.0000 REM Highest difference peak 0.467, deepest hole -0.283, 1-sigma level 0.047 Q1 1 -0.0796 0.8273 0.3282 11.00000 0.05 0.47 Q2 1 0.7730 0.2967 0.9193 11.00000 0.05 0.24 Q3 1 -0.0196 0.8437 0.4435 11.00000 0.05 0.20 Q4 1 0.4128 0.8953 0.2406 11.00000 0.05 0.19 Q5 1 0.5533 0.6482 0.6406 11.00000 0.05 0.18 Q6 1 0.8622 0.8507 0.1727 11.00000 0.05 0.18 Q7 1 0.1464 0.8339 0.1082 11.00000 0.05 0.18 Q8 1 0.9128 0.7938 0.1950 11.00000 0.05 0.18 Q9 1 0.5260 0.7354 0.6036 11.00000 0.05 0.17 Q10 1 0.5379 0.5079 0.7767 11.00000 0.05 0.17 ; _shelx_res_checksum 957 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp N5 N 0.0321(2) 0.86946(18) 0.4691(2) 0.0301(6) Uani 1 1 d . . N4 N 0.6832(2) 0.6740(2) 0.8676(2) 0.0403(7) Uani 1 1 d . . N1 N 1.0621(2) 0.22500(19) 0.2581(2) 0.0344(6) Uani 1 1 d . . N8 N 0.6283(2) 1.11850(19) 0.0091(2) 0.0338(6) Uani 1 1 d . . C12 C 0.8394(2) 0.49124(19) 0.5413(2) 0.0206(6) Uani 1 1 d . . C29 C 0.1790(2) 0.88991(19) 0.5225(2) 0.0226(6) Uani 1 1 d . . C11 C 0.8937(2) 0.4000(2) 0.4788(2) 0.0236(6) Uani 1 1 d . . H11 H 0.887623 0.335324 0.512268 0.028 Uiso 1 1 calc R . N9 N 0.8752(3) 0.3742(2) 0.1402(2) 0.0409(7) Uani 1 1 d . . C9 C 0.9675(2) 0.4956(2) 0.3125(2) 0.0239(6) Uani 1 1 d . . C31 C 0.3181(2) 0.9615(2) 0.4938(2) 0.0256(6) Uani 1 1 d . . H31 H 0.362219 1.002870 0.453256 0.031 Uiso 1 1 calc R . C21 C 0.3996(2) 0.7112(2) 0.7362(2) 0.0232(6) Uani 1 1 d . . C18 C 0.6374(2) 0.56459(19) 0.6913(2) 0.0213(6) Uani 1 1 d . . C28 C 0.1874(2) 0.8420(2) 0.6192(2) 0.0241(6) Uani 1 1 d . . H28 H 0.140981 0.803003 0.661131 0.029 Uiso 1 1 calc R . N2 N 0.7704(3) 0.7567(2) 0.5960(2) 0.0401(7) Uani 1 1 d . . C43 C 0.5860(3) 1.0585(2) 0.0583(2) 0.0249(6) Uani 1 1 d . . C33 C 0.0973(2) 0.87883(19) 0.4919(2) 0.0229(6) Uani 1 1 d . . C38 C 0.5294(2) 0.8112(2) 0.1385(2) 0.0244(6) Uani 1 1 d . . H38 H 0.564982 0.738187 0.117929 0.029 Uiso 1 1 calc R . C5 C 0.9492(2) 0.5859(2) 0.1408(2) 0.0231(6) Uani 1 1 d . . C27 C 0.2630(2) 0.85087(19) 0.6544(2) 0.0228(6) Uani 1 1 d . . C40 C 0.5312(2) 0.9851(2) 0.1169(2) 0.0215(6) Uani 1 1 d . . C13 C 0.8554(2) 0.58409(19) 0.4870(2) 0.0230(6) Uani 1 1 d . . C30 C 0.2454(2) 0.94913(19) 0.4567(2) 0.0228(6) Uani 1 1 d . . C35 C 0.2405(2) 0.9992(2) 0.3499(2) 0.0247(6) Uani 1 1 d . . H35A H 0.184509 0.983387 0.336876 0.030 Uiso 1 1 calc R . H35B H 0.210524 1.078052 0.354523 0.030 Uiso 1 1 calc R . C39 C 0.5912(2) 0.8763(2) 0.0859(2) 0.0216(6) Uani 1 1 d . . C26 C 0.2753(2) 0.7941(2) 0.7560(2) 0.0238(6) Uani 1 1 d . . H26A H 0.220471 0.758162 0.789092 0.029 Uiso 1 1 calc R . H26B H 0.252462 0.848131 0.807583 0.029 Uiso 1 1 calc R . C14 C 0.9166(2) 0.5866(2) 0.3757(2) 0.0254(6) Uani 1 1 d . . H14 H 0.923804 0.650983 0.342337 0.030 Uiso 1 1 calc R . N7 N 0.3137(3) 0.7197(2) 0.3076(3) 0.0461(8) Uani 1 1 d . . C3 C 0.8051(2) 0.6412(2) 0.0626(2) 0.0241(6) Uani 1 1 d . . H3 H 0.760050 0.622647 0.040319 0.029 Uiso 1 1 calc R . C23 C 0.5779(2) 0.6488(2) 0.7650(2) 0.0233(6) Uani 1 1 d . . C32 C 0.3264(2) 0.9135(2) 0.5899(2) 0.0249(6) Uani 1 1 d . . C7 C 0.8675(2) 0.7686(2) 0.0808(2) 0.0254(6) Uani 1 1 d . . C6 C 0.9428(3) 0.6897(2) 0.1245(2) 0.0274(7) Uani 1 1 d . . H6 H 0.990568 0.707556 0.143472 0.033 Uiso 1 1 calc R . C36 C 0.3596(2) 0.9581(2) 0.2557(2) 0.0220(6) Uani 1 1 d . . C2 C 0.7989(2) 0.7460(2) 0.0474(2) 0.0222(6) Uani 1 1 d . . C4 C 0.8772(2) 0.5635(2) 0.1105(2) 0.0234(6) Uani 1 1 d . . C10 C 0.9578(2) 0.4017(2) 0.3665(2) 0.0237(6) Uani 1 1 d . . C37 C 0.4165(2) 0.8512(2) 0.2207(2) 0.0251(6) Uani 1 1 d . . C22 C 0.4612(2) 0.7217(2) 0.7860(2) 0.0237(6) Uani 1 1 d . . H22 H 0.424289 0.778938 0.834921 0.028 Uiso 1 1 calc R . C8 C 1.0294(3) 0.5021(2) 0.1901(2) 0.0272(6) Uani 1 1 d . . H8A H 1.097654 0.518879 0.171922 0.033 Uiso 1 1 calc R . H8B H 1.059352 0.431260 0.158661 0.033 Uiso 1 1 calc R . C17 C 0.7664(2) 0.4905(2) 0.6618(2) 0.0245(6) Uani 1 1 d . . H17A H 0.773432 0.416528 0.684788 0.029 Uiso 1 1 calc R . H17B H 0.797594 0.513390 0.700473 0.029 Uiso 1 1 calc R . C19 C 0.5739(2) 0.5515(2) 0.6443(2) 0.0244(6) Uani 1 1 d . . H19 H 0.610379 0.493454 0.596424 0.029 Uiso 1 1 calc R . C20 C 0.4570(2) 0.6230(2) 0.6667(2) 0.0251(6) Uani 1 1 d . . C15 C 1.0153(3) 0.3035(2) 0.3063(2) 0.0257(6) Uani 1 1 d . . C1 C 0.7165(2) 0.8304(2) -0.0001(2) 0.0237(6) Uani 1 1 d . . H1A H 0.717723 0.798171 -0.058159 0.028 Uiso 1 1 calc R . H1B H 0.743515 0.888906 -0.031525 0.028 Uiso 1 1 calc R . C41 C 0.4181(2) 1.0250(2) 0.2011(2) 0.0238(6) Uani 1 1 d . . H41 H 0.381281 1.098322 0.220900 0.029 Uiso 1 1 calc R . C44 C 0.8760(2) 0.4577(2) 0.1275(2) 0.0273(6) Uani 1 1 d . . C42 C 0.3578(3) 0.7789(2) 0.2705(3) 0.0329(7) Uani 1 1 d . . C25 C 0.6366(3) 0.6638(2) 0.8214(2) 0.0271(7) Uani 1 1 d . . N3 N 0.3448(2) 0.5848(2) 0.5813(3) 0.0494(8) Uani 1 1 d . . C16 C 0.8071(3) 0.6804(2) 0.5478(2) 0.0289(7) Uani 1 1 d . . C24 C 0.3938(3) 0.6025(2) 0.6185(3) 0.0333(7) Uani 1 1 d . . N10 N 0.8586(3) 0.9612(2) 0.0716(3) 0.0535(9) Uani 1 1 d . . C45 C 0.8620(3) 0.8763(2) 0.0736(3) 0.0352(8) Uani 1 1 d . . N6 N 0.4626(3) 0.9416(3) 0.6536(3) 0.0579(9) Uani 1 1 d . . C34 C 0.4031(3) 0.9293(3) 0.6245(3) 0.0353(7) Uani 1 1 d . . N01K N 0.0708(5) 0.7504(4) 0.2432(4) 0.0932(15) Uani 1 1 d . . C01L C 0.0679(4) 0.8360(4) 0.2239(4) 0.0634(12) Uani 1 1 d . . N01M N 0.6032(6) 0.5323(5) 1.0961(6) 0.121(2) Uani 1 1 d . . C01N C 0.0687(5) 0.9409(3) 0.1977(4) 0.0713(13) Uani 1 1 d . . H01A H 0.018814 0.980850 0.158544 0.107 Uiso 1 1 calc GR . H01B H 0.149279 0.934027 0.152838 0.107 Uiso 1 1 calc GR . H01C H 0.038513 0.979214 0.263793 0.107 Uiso 1 1 calc GR . C01O C 0.6760(9) 0.3801(6) 0.9602(6) 0.165(4) Uani 1 1 d . . H01D H 0.625333 0.403913 0.921197 0.247 Uiso 1 1 calc GR . H01E H 0.673600 0.313766 0.999091 0.247 Uiso 1 1 calc GR . H01F H 0.756876 0.366915 0.909178 0.247 Uiso 1 1 calc GR . C2AA C 0.6344(6) 0.4631(5) 1.0363(6) 0.0982(19) Uani 1 1 d . . C1AA C 0.6412(8) 0.7506(7) 0.3631(8) 0.147(3) Uani 1 1 d D U C0AA C 0.5910(8) 0.6759(7) 0.3698(8) 0.172(4) Uani 1 1 d D U H0AA H 0.611517 0.617387 0.419009 0.258 Uiso 1 1 calc GR U H0AB H 0.622453 0.646459 0.298505 0.258 Uiso 1 1 calc GR . H0AC H 0.505307 0.713637 0.396417 0.258 Uiso 1 1 calc GR . N0AA N 0.6839(9) 0.8099(7) 0.3516(10) 0.216(4) Uani 1 1 d 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 N5 0.0247(13) 0.0253(12) 0.0447(17) -0.0004(11) -0.0195(13) -0.0083(10) N4 0.0408(16) 0.0387(14) 0.0503(19) -0.0116(13) -0.0275(15) -0.0097(12) N1 0.0359(15) 0.0253(13) 0.0377(16) -0.0018(11) -0.0152(13) -0.0079(11) N8 0.0413(16) 0.0282(13) 0.0331(16) 0.0018(11) -0.0137(13) -0.0173(12) C12 0.0185(13) 0.0207(12) 0.0283(16) -0.0010(11) -0.0159(13) -0.0059(10) C29 0.0210(14) 0.0163(12) 0.0308(17) -0.0021(11) -0.0136(13) -0.0041(10) C11 0.0236(15) 0.0186(12) 0.0295(17) 0.0005(11) -0.0138(13) -0.0065(11) N9 0.0435(17) 0.0276(13) 0.0522(19) 0.0045(12) -0.0171(15) -0.0191(12) C9 0.0210(14) 0.0220(13) 0.0292(17) 0.0006(11) -0.0123(13) -0.0072(11) C31 0.0256(15) 0.0238(13) 0.0317(17) -0.0002(12) -0.0130(14) -0.0122(11) C21 0.0266(15) 0.0212(13) 0.0264(16) 0.0016(11) -0.0134(13) -0.0116(11) C18 0.0247(15) 0.0196(12) 0.0224(15) 0.0002(10) -0.0119(13) -0.0090(11) C28 0.0217(14) 0.0204(12) 0.0319(17) -0.0003(11) -0.0113(13) -0.0094(11) N2 0.0491(17) 0.0273(13) 0.0439(18) -0.0077(12) -0.0144(15) -0.0168(12) C43 0.0298(16) 0.0201(13) 0.0252(16) -0.0035(11) -0.0127(14) -0.0075(12) C33 0.0191(14) 0.0165(12) 0.0289(17) 0.0008(11) -0.0094(13) -0.0044(10) C38 0.0265(15) 0.0179(12) 0.0324(17) -0.0020(11) -0.0164(14) -0.0068(11) C5 0.0179(14) 0.0250(13) 0.0219(15) -0.0006(11) -0.0055(12) -0.0073(11) C27 0.0205(14) 0.0182(12) 0.0282(16) -0.0036(11) -0.0102(13) -0.0049(10) C40 0.0273(15) 0.0217(12) 0.0224(15) 0.0026(10) -0.0153(13) -0.0114(11) C13 0.0219(14) 0.0205(13) 0.0290(17) -0.0011(11) -0.0136(13) -0.0068(11) C30 0.0182(14) 0.0171(12) 0.0307(17) -0.0029(11) -0.0125(13) -0.0015(10) C35 0.0197(14) 0.0219(13) 0.0328(17) 0.0006(11) -0.0129(13) -0.0067(11) C39 0.0250(14) 0.0230(13) 0.0225(15) -0.0002(11) -0.0149(13) -0.0091(11) C26 0.0224(14) 0.0245(13) 0.0262(16) -0.0019(11) -0.0113(13) -0.0087(11) C14 0.0228(15) 0.0211(13) 0.0326(18) 0.0024(11) -0.0128(14) -0.0086(11) N7 0.0351(16) 0.0286(13) 0.064(2) -0.0077(13) -0.0073(15) -0.0143(12) C3 0.0205(14) 0.0239(13) 0.0283(17) -0.0051(11) -0.0087(13) -0.0085(11) C23 0.0266(15) 0.0255(13) 0.0260(16) -0.0001(11) -0.0146(13) -0.0133(11) C32 0.0205(14) 0.0252(13) 0.0323(17) -0.0020(12) -0.0124(13) -0.0095(11) C7 0.0258(15) 0.0251(13) 0.0284(17) 0.0005(11) -0.0118(14) -0.0123(11) C6 0.0273(16) 0.0283(14) 0.0319(18) 0.0003(12) -0.0166(14) -0.0111(12) C36 0.0213(14) 0.0211(12) 0.0261(16) 0.0015(11) -0.0158(13) -0.0053(11) C2 0.0204(14) 0.0228(13) 0.0204(15) -0.0043(11) -0.0050(12) -0.0079(11) C4 0.0211(14) 0.0223(13) 0.0233(16) -0.0031(11) -0.0060(13) -0.0078(11) C10 0.0191(14) 0.0223(13) 0.0301(17) -0.0002(11) -0.0128(13) -0.0058(10) C37 0.0226(15) 0.0230(13) 0.0317(17) -0.0004(12) -0.0135(14) -0.0084(11) C22 0.0280(15) 0.0213(12) 0.0246(16) -0.0038(11) -0.0121(13) -0.0094(11) C8 0.0250(15) 0.0266(14) 0.0281(17) -0.0001(12) -0.0114(14) -0.0082(11) C17 0.0277(15) 0.0209(13) 0.0280(16) 0.0010(11) -0.0165(14) -0.0077(11) C19 0.0253(15) 0.0250(13) 0.0276(16) -0.0046(11) -0.0133(13) -0.0097(11) C20 0.0266(15) 0.0272(14) 0.0279(17) -0.0028(12) -0.0144(14) -0.0118(12) C15 0.0249(15) 0.0234(14) 0.0284(17) 0.0019(12) -0.0129(14) -0.0082(11) C1 0.0240(15) 0.0254(13) 0.0240(16) -0.0022(11) -0.0119(13) -0.0089(11) C41 0.0261(15) 0.0183(12) 0.0280(16) -0.0018(11) -0.0153(14) -0.0049(11) C44 0.0207(15) 0.0300(15) 0.0277(17) -0.0026(12) -0.0072(13) -0.0089(12) C42 0.0257(16) 0.0225(14) 0.047(2) -0.0062(13) -0.0121(16) -0.0074(12) C25 0.0303(16) 0.0228(13) 0.0307(17) -0.0063(12) -0.0175(15) -0.0053(12) N3 0.0362(17) 0.0550(18) 0.064(2) -0.0310(15) -0.0254(17) -0.0063(14) C16 0.0337(17) 0.0234(14) 0.0330(18) 0.0030(12) -0.0150(15) -0.0141(12) C24 0.0251(16) 0.0337(16) 0.041(2) -0.0151(14) -0.0156(16) -0.0031(12) N10 0.069(2) 0.0348(15) 0.086(3) 0.0139(15) -0.054(2) -0.0289(15) C45 0.0414(19) 0.0314(16) 0.047(2) 0.0055(14) -0.0309(18) -0.0158(14) N6 0.075(2) 0.084(2) 0.059(2) 0.0249(17) -0.044(2) -0.062(2) C34 0.0424(19) 0.0415(17) 0.038(2) 0.0122(14) -0.0219(17) -0.0297(15) N01K 0.142(4) 0.086(3) 0.117(4) 0.030(3) -0.092(4) -0.073(3) C01L 0.079(3) 0.070(3) 0.063(3) 0.002(2) -0.038(3) -0.039(2) N01M 0.135(5) 0.087(4) 0.163(6) 0.043(4) -0.074(5) -0.068(4) C01N 0.081(3) 0.057(3) 0.066(3) -0.003(2) -0.026(3) -0.022(2) C01O 0.206(10) 0.104(5) 0.087(5) -0.007(4) 0.015(6) -0.055(6) C2AA 0.095(4) 0.080(4) 0.099(5) 0.032(4) -0.025(4) -0.046(4) C1AA 0.118(6) 0.121(5) 0.140(6) 0.029(5) -0.051(5) -0.012(4) C0AA 0.151(7) 0.144(7) 0.169(8) 0.066(6) -0.058(6) -0.051(5) N0AA 0.210(9) 0.113(6) 0.263(10) 0.017(6) -0.074(8) -0.044(5) 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C11 C12 C13 116.4(3) C11 C12 C17 121.4(2) C13 C12 C17 122.2(2) C28 C29 C33 118.0(2) C28 C29 C30 122.2(2) C30 C29 C33 119.8(2) C12 C11 H11 119.3 C12 C11 C10 121.4(3) C10 C11 H11 119.3 C14 C9 C8 119.9(2) C10 C9 C14 117.0(3) C10 C9 C8 123.1(2) C30 C31 H31 119.7 C32 C31 H31 119.7 C32 C31 C30 120.7(3) C22 C21 C26 120.0(2) C22 C21 C20 117.5(2) C20 C21 C26 122.6(2) C23 C18 C17 122.1(2) C19 C18 C23 117.3(2) C19 C18 C17 120.5(2) C29 C28 H28 119.5 C27 C28 C29 121.1(3) C27 C28 H28 119.5 N8 C43 C40 177.9(3) N5 C33 C29 179.0(3) C39 C38 H38 119.2 C37 C38 H38 119.2 C37 C38 C39 121.6(2) C6 C5 C4 116.9(2) C6 C5 C8 120.8(2) C4 C5 C8 122.2(2) C28 C27 C26 120.3(2) C28 C27 C32 116.5(3) C32 C27 C26 123.2(2) C39 C40 C43 118.8(3) C39 C40 C41 121.9(2) C41 C40 C43 119.2(2) C12 C13 C16 119.6(3) C14 C13 C12 122.2(2) C14 C13 C16 118.2(2) C29 C30 C35 123.2(2) C31 C30 C29 116.9(3) C31 C30 C35 119.9(2) C30 C35 H35A 109.0 C30 C35 H35B 109.0 H35A C35 H35B 107.8 C36 C35 C30 112.8(2) C36 C35 H35A 109.0 C36 C35 H35B 109.0 C38 C39 C40 116.3(3) C38 C39 C1 121.1(2) C40 C39 C1 122.6(2) C21 C26 H26A 109.0 C21 C26 H26B 109.0 C27 C26 C21 113.1(2) C27 C26 H26A 109.0 C27 C26 H26B 109.0 H26A C26 H26B 107.8 C9 C14 H14 119.5 C13 C14 C9 121.1(3) C13 C14 H14 119.5 C2 C3 H3 119.8 C4 C3 H3 119.8 C4 C3 C2 120.4(2) C18 C23 C22 121.8(2) C18 C23 C25 120.4(2) C22 C23 C25 117.9(2) C31 C32 C27 122.6(2) C31 C32 C34 118.3(3) C27 C32 C34 119.1(3) C6 C7 C45 116.9(2) C2 C7 C6 121.8(2) C2 C7 C45 121.3(2) C5 C6 C7 121.5(3) C5 C6 H6 119.3 C7 C6 H6 119.3 C37 C36 C35 121.8(2) C41 C36 C35 121.2(2) C41 C36 C37 117.1(3) C3 C2 C1 119.9(2) C7 C2 C3 117.4(2) C7 C2 C1 122.7(2) C5 C4 C44 120.6(2) C3 C4 C5 121.9(2) C3 C4 C44 117.6(2) C11 C10 C15 118.8(2) C9 C10 C11 121.7(2) C9 C10 C15 119.5(3) C38 C37 C36 121.9(2) C38 C37 C42 118.3(2) C36 C37 C42 119.8(3) C21 C22 C23 120.8(2) C21 C22 H22 119.6 C23 C22 H22 119.6 C9 C8 H8A 109.1 C9 C8 H8B 109.1 C5 C8 C9 112.7(2) C5 C8 H8A 109.1 C5 C8 H8B 109.1 H8A C8 H8B 107.8 C12 C17 H17A 109.3 C12 C17 H17B 109.3 C18 C17 C12 111.7(2) C18 C17 H17A 109.3 C18 C17 H17B 109.3 H17A C17 H17B 107.9 C18 C19 H19 119.6 C18 C19 C20 120.8(2) C20 C19 H19 119.6 C21 C20 C24 120.2(2) C19 C20 C21 121.6(2) C19 C20 C24 118.2(2) N1 C15 C10 179.4(3) C39 C1 H1A 109.5 C39 C1 H1B 109.5 C2 C1 C39 110.6(2) C2 C1 H1A 109.5 C2 C1 H1B 109.5 H1A C1 H1B 108.1 C40 C41 H41 119.5 C36 C41 C40 121.0(2) C36 C41 H41 119.5 N9 C44 C4 179.5(3) N7 C42 C37 178.0(4) N4 C25 C23 178.7(3) N2 C16 C13 179.0(3) N3 C24 C20 178.9(4) N10 C45 C7 177.2(3) N6 C34 C32 178.8(4) N01K C01L C01N 178.0(6) C01L C01N H01A 109.5 C01L C01N H01B 109.5 C01L C01N H01C 109.5 H01A C01N H01B 109.5 H01A C01N H01C 109.5 H01B C01N H01C 109.5 H01D C01O H01E 109.5 H01D C01O H01F 109.5 H01E C01O H01F 109.5 C2AA C01O H01D 109.5 C2AA C01O H01E 109.5 C2AA C01O H01F 109.5 N01M C2AA C01O 177.7(8) N0AA C1AA C0AA 176.3(13) C1AA C0AA H0AA 109.5 C1AA C0AA H0AB 109.5 C1AA C0AA H0AC 109.5 H0AA C0AA H0AB 109.5 H0AA C0AA H0AC 109.5 H0AB C0AA H0AC 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance N5 C33 1.148(3) N4 C25 1.159(3) N1 C15 1.156(3) N8 C43 1.169(4) C12 C11 1.393(4) C12 C13 1.418(4) C12 C17 1.527(4) C29 C28 1.409(4) C29 C33 1.451(4) C29 C30 1.413(4) C11 H11 0.9500 C11 C10 1.417(4) N9 C44 1.145(4) C9 C14 1.404(4) C9 C10 1.402(4) C9 C8 1.536(4) C31 H31 0.9500 C31 C30 1.404(4) C31 C32 1.402(4) C21 C26 1.523(4) C21 C22 1.384(4) C21 C20 1.412(4) C18 C23 1.405(4) C18 C17 1.521(4) C18 C19 1.394(4) C28 H28 0.9500 C28 C27 1.399(4) N2 C16 1.156(4) C43 C40 1.449(4) C38 H38 0.9500 C38 C39 1.403(4) C38 C37 1.400(4) C5 C6 1.385(4) C5 C4 1.409(4) C5 C8 1.510(4) C27 C26 1.520(4) C27 C32 1.419(4) C40 C39 1.411(4) C40 C41 1.413(4) C13 C14 1.400(4) C13 C16 1.452(4) C30 C35 1.530(4) C35 H35A 0.9900 C35 H35B 0.9900 C35 C36 1.521(4) C39 C1 1.528(4) C26 H26A 0.9900 C26 H26B 0.9900 C14 H14 0.9500 N7 C42 1.150(4) C3 H3 0.9500 C3 C2 1.402(4) C3 C4 1.401(4) C23 C22 1.406(4) C23 C25 1.453(4) C32 C34 1.457(4) C7 C6 1.397(4) C7 C2 1.394(4) C7 C45 1.453(4) C6 H6 0.9500 C36 C37 1.406(4) C36 C41 1.396(4) C2 C1 1.517(4) C4 C44 1.452(4) C10 C15 1.449(4) C37 C42 1.453(4) C22 H22 0.9500 C8 H8A 0.9900 C8 H8B 0.9900 C17 H17A 0.9900 C17 H17B 0.9900 C19 H19 0.9500 C19 C20 1.401(4) C20 C24 1.460(4) C1 H1A 0.9900 C1 H1B 0.9900 C41 H41 0.9500 N3 C24 1.141(4) N10 C45 1.157(4) N6 C34 1.154(4) N01K C01L 1.156(5) C01L C01N 1.436(6) N01M C2AA 1.198(8) C01N H01A 0.9800 C01N H01B 0.9800 C01N H01C 0.9800 C01O H01D 0.9800 C01O H01E 0.9800 C01O H01F 0.9800 C01O C2AA 1.462(11) C1AA C0AA 1.458(8) C1AA N0AA 1.166(8) C0AA H0AA 0.9800 C0AA H0AB 0.9800 C0AA H0AC 0.9800