#------------------------------------------------------------------------------ #$Date: 2024-01-06 09:56:22 +0200 (Sat, 06 Jan 2024) $ #$Revision: 288784 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247602.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_7247602 loop_ _publ_author_name 'Manoharan, Deepak' 'Ahmad, Shamim' 'Tothadi, Srinu' 'Emmerling, Franziska' 'Bhattacharya, Biswajit' 'Ghosh, Soumyajit' _publ_section_title ; Linker size dependent mechanical properties of di-imine based molecular crystals ; _journal_issue 46 _journal_name_full CrystEngComm _journal_page_first 6416 _journal_page_last 6423 _journal_paper_doi 10.1039/D3CE00928A _journal_volume 25 _journal_year 2023 _chemical_formula_moiety '2(C17 H26 N O)' _chemical_formula_sum 'C34 H52 N2 O2' _chemical_formula_weight 520.77 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-05-25 _audit_creation_method ; Olex2 1.5 (compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439) ; _audit_update_record ; 2023-09-05 deposited with the CCDC. 2023-10-31 downloaded from the CCDC. ; _cell_angle_alpha 87.297(5) _cell_angle_beta 78.914(5) _cell_angle_gamma 89.006(5) _cell_formula_units_Z 2 _cell_length_a 10.1433(12) _cell_length_b 11.0854(13) _cell_length_c 15.0978(18) _cell_measurement_reflns_used 120 _cell_measurement_temperature 301.00 _cell_measurement_theta_max 26.97 _cell_measurement_theta_min 2.05 _cell_volume 1664.0(3) _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2013/4 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 301.00 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.981 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0929 _diffrn_reflns_av_unetI/netI 0.0667 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.981 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 69500 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.981 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.971 _diffrn_reflns_theta_min 2.046 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.063 _exptl_absorpt_correction_T_max 0.938 _exptl_absorpt_correction_T_min 0.894 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; 'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL SPACE EXPLORATION, Bruker Analytical X-ray Systems, 1997 ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.039 _exptl_crystal_description Neddle _exptl_crystal_F_000 572 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.367 _refine_diff_density_min -0.190 _refine_diff_density_rms 0.049 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 357 _refine_ls_number_reflns 7087 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.1377 _refine_ls_R_factor_gt 0.0888 _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^)+(0.1571P)^2^+0.5221P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2633 _refine_ls_wR_factor_ref 0.3116 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3969 _reflns_number_total 7087 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce00928a3.cif _cod_data_source_block bb2 _cod_depositor_comments 'Adding full bibliography for 7247601--7247604.cif.' _cod_database_code 7247602 _shelxl_version_number 2013-4 _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, All O(H) groups 2.a Secondary CH2 refined with riding coordinates: C17(H17A,H17B), C16(H16A,H16B), C34(H34A,H34B), C33(H33A,H33B) 2.b Aromatic/amide H refined with riding coordinates: C4(H4), C19(H19), C21(H21), C32(H32), C15(H15), C6(H6) 2.c Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C30(H30A,H30B,H30C), C9(H9A,H9B,H9C), C26(H26A,H26B,H26C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C), C13(H13A,H13B,H13C), C29(H29A,H29B, H29C), C27(H27A,H27B,H27C), C14(H14A,H14B,H14C), C31(H31A,H31B,H31C), C12(H12A, H12B,H12C) 2.d Idealised tetrahedral OH refined as rotating group: O1(H1), O2(H2) ; _shelx_res_file ; TITL bb2_a.res in P-1 REM Old TITL bb2 in P-1 REM SHELXT solution in P-1: R1 0.259, Rweak 0.025, Alpha 0.079 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C30 N6 O2 CELL 0.71073 10.1433 11.0854 15.0978 87.297 78.914 89.006 ZERR 2 0.0012 0.0013 0.0018 0.005 0.005 0.005 LATT 1 SFAC C H N O UNIT 68 104 4 4 L.S. 20 PLAN 15 TEMP 27.85 CONF BOND list 4 fmap 2 53 MORE -1 BOND $H ACTA REM REM REM WGHT 0.157100 0.522100 FVAR 1.23636 O1 4 0.976296 0.904986 0.394662 11.00000 0.06874 0.08907 = 0.09097 0.00350 -0.02182 -0.00998 AFIX 147 H1 2 0.957714 0.847458 0.430848 11.00000 -1.50000 AFIX 0 O2 4 0.519482 0.431363 0.615190 11.00000 0.06602 0.10186 = 0.10282 0.00079 -0.02724 0.01049 AFIX 147 H2 2 0.525306 0.367513 0.589350 11.00000 -1.50000 AFIX 0 N1 3 0.866083 0.704300 0.466054 11.00000 0.05950 0.08025 = 0.07407 0.00787 -0.00951 0.00413 N2 3 0.626477 0.227909 0.557348 11.00000 0.07219 0.09354 = 0.07810 -0.01142 -0.02051 0.00244 C1 1 0.808838 0.805728 0.333584 11.00000 0.05007 0.06329 = 0.06560 -0.00143 -0.00492 0.00387 C4 1 0.830823 0.982504 0.197787 11.00000 0.06836 0.06400 = 0.07548 0.00837 -0.00636 0.00690 AFIX 43 H4 2 0.837878 1.042296 0.151837 11.00000 -1.20000 AFIX 0 C22 1 0.693925 0.331022 0.676855 11.00000 0.05403 0.06681 = 0.06277 0.00005 -0.00656 -0.00245 C19 1 0.670281 0.500720 0.805247 11.00000 0.06476 0.06357 = 0.07912 -0.00662 -0.00200 -0.00458 AFIX 43 H19 2 0.663122 0.558401 0.848736 11.00000 -1.20000 AFIX 0 C2 1 0.901055 0.901308 0.330473 11.00000 0.05057 0.06633 = 0.06999 -0.00383 -0.00654 0.00373 C3 1 0.912044 0.992112 0.261495 11.00000 0.05609 0.05881 = 0.08484 -0.00129 -0.00159 0.00271 C21 1 0.775029 0.324310 0.740517 11.00000 0.05386 0.07019 = 0.06860 -0.00061 -0.00984 -0.00080 AFIX 43 H21 2 0.837557 0.261683 0.738739 11.00000 -1.20000 AFIX 0 C32 1 0.701817 0.234114 0.614062 11.00000 0.05370 0.08254 = 0.07018 -0.00195 -0.01235 0.00116 AFIX 43 H32 2 0.766005 0.173622 0.616038 11.00000 -1.20000 AFIX 0 C23 1 0.597753 0.425800 0.677922 11.00000 0.05019 0.07398 = 0.07339 0.01061 -0.00969 -0.00489 C15 1 0.797329 0.709552 0.404067 11.00000 0.05219 0.06955 = 0.07244 0.00192 -0.00296 0.00074 AFIX 43 H15 2 0.735876 0.648437 0.403489 11.00000 -1.20000 AFIX 0 C6 1 0.731165 0.801851 0.267856 11.00000 0.05691 0.06488 = 0.07173 -0.00014 -0.00943 0.00184 AFIX 43 H6 2 0.671385 0.738519 0.270520 11.00000 -1.20000 AFIX 0 C18 1 0.585983 0.512291 0.743610 11.00000 0.05598 0.06163 = 0.08713 0.00233 -0.00105 -0.00062 C5 1 0.739332 0.889670 0.197639 11.00000 0.05843 0.07610 = 0.07077 0.00019 -0.00936 0.00858 C20 1 0.766664 0.407555 0.807030 11.00000 0.06113 0.06593 = 0.06971 -0.00255 -0.00448 -0.00835 C17 1 0.976233 0.536204 0.539780 11.00000 0.08395 0.09228 = 0.06989 0.01391 -0.01910 -0.00781 AFIX 23 H17A 2 1.045218 0.593431 0.545176 11.00000 -1.20000 H17B 2 0.961866 0.483190 0.593672 11.00000 -1.20000 AFIX 0 C16 1 0.845651 0.605165 0.534293 11.00000 0.07213 0.09518 = 0.07444 0.01622 -0.00750 0.00268 AFIX 23 H16A 2 0.780563 0.549720 0.520060 11.00000 -1.20000 H16B 2 0.809101 0.637163 0.592733 11.00000 -1.20000 AFIX 0 C34 1 0.500109 0.055254 0.527274 11.00000 0.07798 0.11007 = 0.08070 -0.02930 -0.01339 0.00915 AFIX 23 H34A 2 0.480309 0.031633 0.591093 11.00000 -1.20000 H34B 2 0.429979 0.110549 0.515005 11.00000 -1.20000 AFIX 0 C33 1 0.634686 0.119473 0.505311 11.00000 0.07520 0.11287 = 0.08321 -0.02709 -0.02016 0.00371 AFIX 23 H33A 2 0.704833 0.066206 0.520301 11.00000 -1.20000 H33B 2 0.656696 0.141257 0.441232 11.00000 -1.20000 AFIX 0 C7 1 1.011154 1.097309 0.255771 11.00000 0.07202 0.06297 = 0.11574 -0.00023 -0.00530 -0.00482 C24 1 0.481199 0.615992 0.748107 11.00000 0.06652 0.07516 = 0.12829 0.00169 -0.00125 0.00983 C11 1 0.652223 0.885279 0.125840 11.00000 0.08107 0.09225 = 0.07977 0.00620 -0.02318 0.00509 C28 1 0.856041 0.398254 0.876867 11.00000 0.08638 0.08516 = 0.08003 -0.01326 -0.02629 -0.00431 C8 1 1.155007 1.048472 0.244274 11.00000 0.06406 0.10106 = 0.18207 0.02443 -0.01459 -0.01615 AFIX 137 H8A 2 1.172784 0.997523 0.193573 11.00000 -1.50000 H8B 2 1.165891 1.002572 0.297959 11.00000 -1.50000 H8C 2 1.216695 1.114647 0.234068 11.00000 -1.50000 AFIX 0 C30 1 1.000645 0.434533 0.828893 11.00000 0.07171 0.18559 = 0.12746 -0.03954 -0.02860 0.00762 AFIX 137 H30A 2 1.033440 0.379074 0.782576 11.00000 -1.50000 H30B 2 1.058683 0.432118 0.872242 11.00000 -1.50000 H30C 2 0.999008 0.514784 0.802268 11.00000 -1.50000 AFIX 0 C9 1 1.006644 1.183350 0.172798 11.00000 0.10687 0.08051 = 0.16505 0.03078 -0.01278 -0.01675 AFIX 137 H9A 2 1.068870 1.247985 0.171461 11.00000 -1.50000 H9B 2 0.917525 1.216003 0.176779 11.00000 -1.50000 H9C 2 1.030737 1.139502 0.118618 11.00000 -1.50000 AFIX 0 C26 1 0.340081 0.563668 0.762484 11.00000 0.05807 0.11405 = 0.20940 -0.02109 -0.00351 0.01847 AFIX 137 H26A 2 0.329055 0.523722 0.709360 11.00000 -1.50000 H26B 2 0.274919 0.627682 0.773911 11.00000 -1.50000 H26C 2 0.327515 0.506693 0.813224 11.00000 -1.50000 AFIX 0 C10 1 0.972493 1.172641 0.339694 11.00000 0.12720 0.09487 = 0.15927 -0.03263 -0.01418 -0.02695 AFIX 137 H10A 2 0.978021 1.123084 0.392763 11.00000 -1.50000 H10B 2 0.882317 1.202687 0.343599 11.00000 -1.50000 H10C 2 1.032951 1.239290 0.335231 11.00000 -1.50000 AFIX 0 C25 1 0.483346 0.695009 0.830076 11.00000 0.11638 0.09408 = 0.19040 -0.04436 -0.01530 0.02938 AFIX 137 H25A 2 0.460042 0.646452 0.885061 11.00000 -1.50000 H25B 2 0.419654 0.760087 0.830094 11.00000 -1.50000 H25C 2 0.571670 0.727326 0.825733 11.00000 -1.50000 AFIX 0 C13 1 0.507505 0.922942 0.169029 11.00000 0.08071 0.21606 = 0.13644 0.02522 -0.03386 0.00577 AFIX 137 H13A 2 0.473220 0.867394 0.218472 11.00000 -1.50000 H13B 2 0.451353 0.921944 0.124631 11.00000 -1.50000 H13C 2 0.508087 1.002874 0.190801 11.00000 -1.50000 AFIX 0 C29 1 0.814195 0.483736 0.953176 11.00000 0.11133 0.18287 = 0.09701 -0.04398 -0.02515 0.00109 AFIX 137 H29A 2 0.824275 0.565672 0.929519 11.00000 -1.50000 H29B 2 0.869868 0.469782 0.997433 11.00000 -1.50000 H29C 2 0.721990 0.469788 0.980815 11.00000 -1.50000 AFIX 0 C27 1 0.514794 0.699847 0.664136 11.00000 0.12357 0.10415 = 0.18066 0.04359 -0.00210 0.04096 AFIX 137 H27A 2 0.607186 0.723410 0.655400 11.00000 -1.50000 H27B 2 0.458183 0.770372 0.671690 11.00000 -1.50000 H27C 2 0.500182 0.658596 0.612406 11.00000 -1.50000 AFIX 0 C14 1 0.696660 0.972621 0.046137 11.00000 0.13871 0.22898 = 0.09636 0.05195 -0.04373 -0.03871 AFIX 137 H14A 2 0.695664 1.053235 0.066878 11.00000 -1.50000 H14B 2 0.636506 0.968151 0.004492 11.00000 -1.50000 H14C 2 0.786029 0.951944 0.016427 11.00000 -1.50000 AFIX 0 C31 1 0.860726 0.269579 0.914470 11.00000 0.31328 0.11528 = 0.18645 0.04022 -0.17666 -0.03856 AFIX 137 H31A 2 0.771694 0.244499 0.942363 11.00000 -1.50000 H31B 2 0.917563 0.265130 0.958569 11.00000 -1.50000 H31C 2 0.895893 0.217493 0.866330 11.00000 -1.50000 AFIX 0 C12 1 0.643497 0.759512 0.096116 11.00000 0.33085 0.12135 = 0.20741 -0.04901 -0.19339 0.04304 AFIX 137 H12A 2 0.731498 0.731600 0.069045 11.00000 -1.50000 H12B 2 0.585608 0.758660 0.052775 11.00000 -1.50000 H12C 2 0.607779 0.707451 0.147427 11.00000 -1.50000 AFIX 0 HKLF 4 REM bb2_a.res in P-1 REM R1 = 0.0888 for 3969 Fo > 4sig(Fo) and 0.1377 for all 7087 data REM 357 parameters refined using 0 restraints END WGHT 0.1571 0.5221 REM Highest difference peak 0.367, deepest hole -0.190, 1-sigma level 0.049 Q1 1 0.7657 0.8689 0.0266 11.00000 0.05 0.37 Q2 1 0.7569 0.3869 0.9833 11.00000 0.05 0.30 Q3 1 0.8985 0.9752 0.3059 11.00000 0.05 0.23 Q4 1 0.5947 0.4186 0.7231 11.00000 0.05 0.22 Q5 1 0.6858 0.4256 0.8190 11.00000 0.05 0.21 Q6 1 0.5711 1.0009 0.1236 11.00000 0.05 0.21 Q7 1 0.4993 0.0408 0.4573 11.00000 0.05 0.20 Q8 1 0.4825 0.6343 0.6145 11.00000 0.05 0.20 Q9 1 0.9736 0.9825 0.3828 11.00000 0.05 0.20 Q10 1 0.8584 0.7848 0.4655 11.00000 0.05 0.19 Q11 1 0.7249 0.8686 0.2466 11.00000 0.05 0.19 Q12 1 0.9938 0.3249 0.8319 11.00000 0.05 0.19 Q13 1 0.3375 0.6011 0.6824 11.00000 0.05 0.19 Q14 1 0.8204 1.0611 0.1766 11.00000 0.05 0.19 Q15 1 0.9898 0.4314 0.5392 11.00000 0.05 0.18 ; _shelx_res_checksum 20493 _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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.9763(2) 0.9050(2) 0.39466(15) 0.0822(6) Uani 1 1 d . . . . . H1 H 0.9577 0.8475 0.4308 0.123 Uiso 1 1 calc R U . . . O2 O 0.5195(2) 0.4314(2) 0.61519(17) 0.0891(7) Uani 1 1 d . . . . . H2 H 0.5253 0.3675 0.5893 0.134 Uiso 1 1 calc R U . . . N1 N 0.8661(2) 0.7043(2) 0.46605(16) 0.0721(7) Uani 1 1 d . . . . . N2 N 0.6265(3) 0.2279(3) 0.55735(18) 0.0803(7) Uani 1 1 d . . . . . C1 C 0.8088(3) 0.8057(2) 0.33358(17) 0.0606(6) Uani 1 1 d . . . . . C4 C 0.8308(3) 0.9825(3) 0.1978(2) 0.0707(8) Uani 1 1 d . . . . . H4 H 0.8379 1.0423 0.1518 0.085 Uiso 1 1 calc R U . . . C22 C 0.6939(3) 0.3310(2) 0.67685(17) 0.0619(7) Uani 1 1 d . . . . . C19 C 0.6703(3) 0.5007(3) 0.8052(2) 0.0706(8) Uani 1 1 d . . . . . H19 H 0.6631 0.5584 0.8487 0.085 Uiso 1 1 calc R U . . . C2 C 0.9011(3) 0.9013(2) 0.33047(18) 0.0630(7) Uani 1 1 d . . . . . C3 C 0.9120(3) 0.9921(2) 0.2615(2) 0.0683(7) Uani 1 1 d . . . . . C21 C 0.7750(3) 0.3243(3) 0.74052(18) 0.0645(7) Uani 1 1 d . . . . . H21 H 0.8376 0.2617 0.7387 0.077 Uiso 1 1 calc R U . . . C32 C 0.7018(3) 0.2341(3) 0.61406(19) 0.0688(7) Uani 1 1 d . . . . . H32 H 0.7660 0.1736 0.6160 0.083 Uiso 1 1 calc R U . . . C23 C 0.5978(3) 0.4258(3) 0.67792(19) 0.0665(7) Uani 1 1 d . . . . . C15 C 0.7973(3) 0.7096(3) 0.40407(19) 0.0661(7) Uani 1 1 d . . . . . H15 H 0.7359 0.6484 0.4035 0.079 Uiso 1 1 calc R U . . . C6 C 0.7312(3) 0.8019(3) 0.26786(18) 0.0650(7) Uani 1 1 d . . . . . H6 H 0.6714 0.7385 0.2705 0.078 Uiso 1 1 calc R U . . . C18 C 0.5860(3) 0.5123(3) 0.7436(2) 0.0701(8) Uani 1 1 d . . . . . C5 C 0.7393(3) 0.8897(3) 0.19764(19) 0.0691(7) Uani 1 1 d . . . . . C20 C 0.7667(3) 0.4076(3) 0.80703(18) 0.0666(7) Uani 1 1 d . . . . . C17 C 0.9762(3) 0.5362(3) 0.5398(2) 0.0819(9) Uani 1 1 d . . . . . H17A H 1.0452 0.5934 0.5452 0.098 Uiso 1 1 calc R U . . . H17B H 0.9619 0.4832 0.5937 0.098 Uiso 1 1 calc R U . . . C16 C 0.8457(3) 0.6052(3) 0.5343(2) 0.0821(9) Uani 1 1 d . . . . . H16A H 0.7806 0.5497 0.5201 0.099 Uiso 1 1 calc R U . . . H16B H 0.8091 0.6372 0.5927 0.099 Uiso 1 1 calc R U . . . C34 C 0.5001(4) 0.0553(3) 0.5273(2) 0.0891(10) Uani 1 1 d . . . . . H34A H 0.4803 0.0316 0.5911 0.107 Uiso 1 1 calc R U . . . H34B H 0.4300 0.1105 0.5150 0.107 Uiso 1 1 calc R U . . . C33 C 0.6347(3) 0.1195(3) 0.5053(2) 0.0891(10) Uani 1 1 d . . . . . H33A H 0.7048 0.0662 0.5203 0.107 Uiso 1 1 calc R U . . . H33B H 0.6567 0.1413 0.4412 0.107 Uiso 1 1 calc R U . . . C7 C 1.0112(3) 1.0973(3) 0.2558(3) 0.0853(9) Uani 1 1 d . . . . . C24 C 0.4812(3) 0.6160(3) 0.7481(3) 0.0926(10) Uani 1 1 d . . . . . C11 C 0.6522(4) 0.8853(3) 0.1258(2) 0.0837(9) Uani 1 1 d . . . . . C28 C 0.8560(4) 0.3983(3) 0.8769(2) 0.0821(9) Uani 1 1 d . . . . . C8 C 1.1550(4) 1.0485(4) 0.2443(4) 0.1177(15) Uani 1 1 d . . . . . H8A H 1.1728 0.9975 0.1936 0.177 Uiso 1 1 calc R U . . . H8B H 1.1659 1.0026 0.2980 0.177 Uiso 1 1 calc R U . . . H8C H 1.2167 1.1146 0.2341 0.177 Uiso 1 1 calc R U . . . C30 C 1.0006(4) 0.4345(5) 0.8289(3) 0.1260(16) Uani 1 1 d . . . . . H30A H 1.0334 0.3791 0.7826 0.189 Uiso 1 1 calc R U . . . H30B H 1.0587 0.4321 0.8722 0.189 Uiso 1 1 calc R U . . . H30C H 0.9990 0.5148 0.8023 0.189 Uiso 1 1 calc R U . . . C9 C 1.0066(5) 1.1833(4) 0.1728(3) 0.1202(15) Uani 1 1 d . . . . . H9A H 1.0689 1.2480 0.1715 0.180 Uiso 1 1 calc R U . . . H9B H 0.9175 1.2160 0.1768 0.180 Uiso 1 1 calc R U . . . H9C H 1.0307 1.1395 0.1186 0.180 Uiso 1 1 calc R U . . . C26 C 0.3401(4) 0.5637(4) 0.7625(4) 0.1299(17) Uani 1 1 d . . . . . H26A H 0.3291 0.5237 0.7094 0.195 Uiso 1 1 calc R U . . . H26B H 0.2749 0.6277 0.7739 0.195 Uiso 1 1 calc R U . . . H26C H 0.3275 0.5067 0.8132 0.195 Uiso 1 1 calc R U . . . C10 C 0.9725(5) 1.1726(4) 0.3397(3) 0.1277(16) Uani 1 1 d . . . . . H10A H 0.9780 1.1231 0.3928 0.192 Uiso 1 1 calc R U . . . H10B H 0.8823 1.2027 0.3436 0.192 Uiso 1 1 calc R U . . . H10C H 1.0330 1.2393 0.3352 0.192 Uiso 1 1 calc R U . . . C25 C 0.4833(5) 0.6950(4) 0.8301(4) 0.1346(17) Uani 1 1 d . . . . . H25A H 0.4600 0.6465 0.8851 0.202 Uiso 1 1 calc R U . . . H25B H 0.4197 0.7601 0.8301 0.202 Uiso 1 1 calc R U . . . H25C H 0.5717 0.7273 0.8257 0.202 Uiso 1 1 calc R U . . . C13 C 0.5075(5) 0.9229(6) 0.1690(3) 0.144(2) Uani 1 1 d . . . . . H13A H 0.4732 0.8674 0.2185 0.216 Uiso 1 1 calc R U . . . H13B H 0.4514 0.9219 0.1246 0.216 Uiso 1 1 calc R U . . . H13C H 0.5081 1.0029 0.1908 0.216 Uiso 1 1 calc R U . . . C29 C 0.8142(5) 0.4837(5) 0.9532(3) 0.1285(17) Uani 1 1 d . . . . . H29A H 0.8243 0.5657 0.9295 0.193 Uiso 1 1 calc R U . . . H29B H 0.8699 0.4698 0.9974 0.193 Uiso 1 1 calc R U . . . H29C H 0.7220 0.4698 0.9808 0.193 Uiso 1 1 calc R U . . . C27 C 0.5148(5) 0.6998(4) 0.6641(4) 0.1418(19) Uani 1 1 d . . . . . H27A H 0.6072 0.7234 0.6554 0.213 Uiso 1 1 calc R U . . . H27B H 0.4582 0.7704 0.6717 0.213 Uiso 1 1 calc R U . . . H27C H 0.5002 0.6586 0.6124 0.213 Uiso 1 1 calc R U . . . C14 C 0.6967(6) 0.9726(6) 0.0461(3) 0.153(2) Uani 1 1 d . . . . . H14A H 0.6957 1.0532 0.0669 0.230 Uiso 1 1 calc R U . . . H14B H 0.6365 0.9682 0.0045 0.230 Uiso 1 1 calc R U . . . H14C H 0.7860 0.9519 0.0164 0.230 Uiso 1 1 calc R U . . . C31 C 0.8607(8) 0.2696(5) 0.9145(5) 0.189(3) Uani 1 1 d . . . . . H31A H 0.7717 0.2445 0.9424 0.283 Uiso 1 1 calc R U . . . H31B H 0.9176 0.2651 0.9586 0.283 Uiso 1 1 calc R U . . . H31C H 0.8959 0.2175 0.8663 0.283 Uiso 1 1 calc R U . . . C12 C 0.6435(9) 0.7595(5) 0.0961(5) 0.200(4) Uani 1 1 d . . . . . H12A H 0.7315 0.7316 0.0690 0.300 Uiso 1 1 calc R U . . . H12B H 0.5856 0.7587 0.0528 0.300 Uiso 1 1 calc R U . . . H12C H 0.6078 0.7075 0.1474 0.300 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0687(14) 0.0891(15) 0.0910(15) 0.0035(11) -0.0218(11) -0.0100(11) O2 0.0660(14) 0.1019(17) 0.1028(17) 0.0008(13) -0.0272(12) 0.0105(12) N1 0.0595(14) 0.0802(16) 0.0741(15) 0.0079(12) -0.0095(11) 0.0041(11) N2 0.0722(17) 0.0935(18) 0.0781(16) -0.0114(13) -0.0205(13) 0.0024(13) C1 0.0501(14) 0.0633(15) 0.0656(15) -0.0014(11) -0.0049(11) 0.0039(11) C4 0.0684(18) 0.0640(16) 0.0755(17) 0.0084(13) -0.0064(14) 0.0069(13) C22 0.0540(15) 0.0668(16) 0.0628(14) 0.0001(12) -0.0066(12) -0.0024(12) C19 0.0648(18) 0.0636(16) 0.0791(18) -0.0066(13) -0.0020(14) -0.0046(13) C2 0.0506(15) 0.0663(16) 0.0700(16) -0.0038(12) -0.0065(12) 0.0037(12) C3 0.0561(16) 0.0588(15) 0.0848(18) -0.0013(13) -0.0016(13) 0.0027(12) C21 0.0539(15) 0.0702(16) 0.0686(16) -0.0006(13) -0.0098(12) -0.0008(12) C32 0.0537(16) 0.0825(19) 0.0702(16) -0.0019(14) -0.0123(13) 0.0012(13) C23 0.0502(15) 0.0740(17) 0.0734(16) 0.0106(13) -0.0097(12) -0.0049(12) C15 0.0522(15) 0.0696(16) 0.0724(17) 0.0019(13) -0.0030(13) 0.0007(12) C6 0.0569(16) 0.0649(16) 0.0717(16) -0.0001(12) -0.0094(12) 0.0018(12) C18 0.0560(17) 0.0616(16) 0.0871(19) 0.0023(14) -0.0010(14) -0.0006(12) C5 0.0584(17) 0.0761(18) 0.0708(16) 0.0002(13) -0.0094(13) 0.0086(13) C20 0.0611(17) 0.0659(16) 0.0697(16) -0.0025(13) -0.0045(12) -0.0083(13) C17 0.084(2) 0.092(2) 0.0699(17) 0.0139(15) -0.0191(15) -0.0078(17) C16 0.072(2) 0.095(2) 0.0744(18) 0.0162(16) -0.0075(15) 0.0027(16) C34 0.078(2) 0.110(3) 0.081(2) -0.0293(18) -0.0134(16) 0.0091(19) C33 0.075(2) 0.113(3) 0.083(2) -0.0271(19) -0.0202(16) 0.0037(19) C7 0.072(2) 0.0630(17) 0.116(3) -0.0002(16) -0.0053(17) -0.0048(14) C24 0.067(2) 0.075(2) 0.128(3) 0.0017(19) -0.0012(19) 0.0098(15) C11 0.081(2) 0.092(2) 0.0798(19) 0.0062(16) -0.0232(16) 0.0051(17) C28 0.086(2) 0.085(2) 0.0800(19) -0.0133(16) -0.0263(16) -0.0043(17) C8 0.064(2) 0.101(3) 0.182(4) 0.024(3) -0.015(2) -0.0161(19) C30 0.072(3) 0.186(5) 0.127(3) -0.040(3) -0.029(2) 0.008(3) C9 0.107(3) 0.081(2) 0.165(4) 0.031(2) -0.013(3) -0.017(2) C26 0.058(2) 0.114(3) 0.209(5) -0.021(3) -0.004(3) 0.018(2) C10 0.127(4) 0.095(3) 0.159(4) -0.033(3) -0.014(3) -0.027(3) C25 0.116(4) 0.094(3) 0.190(5) -0.044(3) -0.015(3) 0.029(2) C13 0.081(3) 0.216(6) 0.136(4) 0.025(4) -0.034(3) 0.006(3) C29 0.111(3) 0.183(5) 0.097(3) -0.044(3) -0.025(2) 0.001(3) C27 0.124(4) 0.104(3) 0.181(5) 0.044(3) -0.002(3) 0.041(3) C14 0.139(4) 0.229(6) 0.096(3) 0.052(3) -0.044(3) -0.039(4) C31 0.313(9) 0.115(4) 0.186(5) 0.040(4) -0.177(6) -0.039(5) C12 0.331(10) 0.121(4) 0.207(6) -0.049(4) -0.193(7) 0.043(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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 O1 H1 109.5 . . ? C23 O2 H2 109.5 . . ? C15 N1 C16 119.8(3) . . ? C32 N2 C33 118.0(3) . . ? C2 C1 C15 120.8(3) . . ? C6 C1 C2 119.7(2) . . ? C6 C1 C15 119.5(2) . . ? C3 C4 H4 117.6 . . ? C3 C4 C5 124.9(3) . . ? C5 C4 H4 117.6 . . ? C21 C22 C32 118.6(3) . . ? C21 C22 C23 120.0(3) . . ? C23 C22 C32 121.2(3) . . ? C18 C19 H19 117.6 . . ? C18 C19 C20 124.7(3) . . ? C20 C19 H19 117.6 . . ? O1 C2 C1 119.6(2) . . ? O1 C2 C3 120.5(3) . . ? C3 C2 C1 120.0(3) . . ? C4 C3 C2 117.2(3) . . ? C4 C3 C7 121.3(3) . . ? C2 C3 C7 121.5(3) . . ? C22 C21 H21 118.8 . . ? C22 C21 C20 122.3(3) . . ? C20 C21 H21 118.8 . . ? N2 C32 C22 123.5(3) . . ? N2 C32 H32 118.2 . . ? C22 C32 H32 118.2 . . ? O2 C23 C22 119.3(3) . . ? O2 C23 C18 120.9(3) . . ? C18 C23 C22 119.7(3) . . ? N1 C15 C1 124.0(3) . . ? N1 C15 H15 118.0 . . ? C1 C15 H15 118.0 . . ? C1 C6 H6 118.8 . . ? C1 C6 C5 122.3(3) . . ? C5 C6 H6 118.8 . . ? C19 C18 C23 117.5(3) . . ? C19 C18 C24 121.1(3) . . ? C23 C18 C24 121.4(3) . . ? C4 C5 C11 122.1(3) . . ? C6 C5 C4 115.9(3) . . ? C6 C5 C11 122.0(3) . . ? C19 C20 C28 122.6(3) . . ? C21 C20 C19 115.8(3) . . ? C21 C20 C28 121.6(3) . . ? C17 C17 H17A 109.1 2_766 . ? C17 C17 H17B 109.1 2_766 . ? C17 C17 C16 112.6(3) 2_766 . ? H17A C17 H17B 107.8 . . ? C16 C17 H17A 109.1 . . ? C16 C17 H17B 109.1 . . ? N1 C16 C17 112.2(2) . . ? N1 C16 H16A 109.2 . . ? N1 C16 H16B 109.2 . . ? C17 C16 H16A 109.2 . . ? C17 C16 H16B 109.2 . . ? H16A C16 H16B 107.9 . . ? C34 C34 H34A 109.2 2_656 . ? C34 C34 H34B 109.2 2_656 . ? C34 C34 C33 111.9(3) 2_656 . ? H34A C34 H34B 107.9 . . ? C33 C34 H34A 109.2 . . ? C33 C34 H34B 109.2 . . ? N2 C33 C34 109.1(3) . . ? N2 C33 H33A 109.9 . . ? N2 C33 H33B 109.9 . . ? C34 C33 H33A 109.9 . . ? C34 C33 H33B 109.9 . . ? H33A C33 H33B 108.3 . . ? C3 C7 C9 111.6(3) . . ? C8 C7 C3 110.0(3) . . ? C8 C7 C9 106.4(3) . . ? C8 C7 C10 112.3(4) . . ? C10 C7 C3 109.6(3) . . ? C10 C7 C9 106.9(3) . . ? C18 C24 C25 111.2(3) . . ? C26 C24 C18 109.8(3) . . ? C26 C24 C25 106.1(3) . . ? C27 C24 C18 110.0(3) . . ? C27 C24 C26 113.3(4) . . ? C27 C24 C25 106.3(4) . . ? C5 C11 C13 108.2(3) . . ? C14 C11 C5 113.1(3) . . ? C14 C11 C13 106.4(4) . . ? C12 C11 C5 111.1(3) . . ? C12 C11 C13 106.2(5) . . ? C12 C11 C14 111.3(4) . . ? C20 C28 C30 107.8(3) . . ? C20 C28 C29 113.1(3) . . ? C29 C28 C30 106.8(3) . . ? C31 C28 C20 110.4(3) . . ? C31 C28 C30 108.3(5) . . ? C31 C28 C29 110.2(4) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? C24 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C24 C27 H27A 109.5 . . ? C24 C27 H27B 109.5 . . ? C24 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C28 C31 H31A 109.5 . . ? C28 C31 H31B 109.5 . . ? C28 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? 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 H1 0.8200 . ? O1 C2 1.346(3) . ? O2 H2 0.8200 . ? O2 C23 1.347(3) . ? N1 C15 1.269(3) . ? N1 C16 1.460(4) . ? N2 C32 1.257(4) . ? N2 C33 1.459(4) . ? C1 C2 1.419(4) . ? C1 C15 1.460(4) . ? C1 C6 1.383(4) . ? C4 H4 0.9300 . ? C4 C3 1.390(4) . ? C4 C5 1.398(4) . ? C22 C21 1.379(4) . ? C22 C32 1.457(4) . ? C22 C23 1.420(4) . ? C19 H19 0.9300 . ? C19 C18 1.380(4) . ? C19 C20 1.413(4) . ? C2 C3 1.404(4) . ? C3 C7 1.541(4) . ? C21 H21 0.9300 . ? C21 C20 1.385(4) . ? C32 H32 0.9300 . ? C23 C18 1.399(4) . ? C15 H15 0.9300 . ? C6 H6 0.9300 . ? C6 C5 1.396(4) . ? C18 C24 1.547(4) . ? C5 C11 1.527(4) . ? C20 C28 1.516(4) . ? C17 C17 1.475(7) 2_766 ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C17 C16 1.532(5) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C34 C34 1.508(6) 2_656 ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C34 C33 1.522(5) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C7 C8 1.529(5) . ? C7 C9 1.546(5) . ? C7 C10 1.534(6) . ? C24 C26 1.526(5) . ? C24 C25 1.553(6) . ? C24 C27 1.524(6) . ? C11 C13 1.546(6) . ? C11 C14 1.512(6) . ? C11 C12 1.494(6) . ? C28 C30 1.556(6) . ? C28 C29 1.519(5) . ? C28 C31 1.514(6) . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 C2 C3 C4 -179.8(2) . . . . ? O1 C2 C3 C7 1.0(4) . . . . ? O2 C23 C18 C19 -179.7(3) . . . . ? O2 C23 C18 C24 1.2(4) . . . . ? C1 C2 C3 C4 -0.7(4) . . . . ? C1 C2 C3 C7 -179.9(2) . . . . ? C1 C6 C5 C4 -0.2(4) . . . . ? C1 C6 C5 C11 -179.4(3) . . . . ? C4 C3 C7 C8 -118.4(4) . . . . ? C4 C3 C7 C9 -0.6(4) . . . . ? C4 C3 C7 C10 117.6(4) . . . . ? C4 C5 C11 C13 -104.8(4) . . . . ? C4 C5 C11 C14 12.9(5) . . . . ? C4 C5 C11 C12 138.9(5) . . . . ? C22 C21 C20 C19 -0.5(4) . . . . ? C22 C21 C20 C28 179.6(3) . . . . ? C22 C23 C18 C19 0.0(4) . . . . ? C22 C23 C18 C24 -179.1(3) . . . . ? C19 C18 C24 C26 -119.4(4) . . . . ? C19 C18 C24 C25 -2.3(4) . . . . ? C19 C18 C24 C27 115.2(4) . . . . ? C19 C20 C28 C30 -107.3(4) . . . . ? C19 C20 C28 C29 10.5(5) . . . . ? C19 C20 C28 C31 134.6(5) . . . . ? C2 C1 C15 N1 0.3(4) . . . . ? C2 C1 C6 C5 -0.3(4) . . . . ? C2 C3 C7 C8 60.8(4) . . . . ? C2 C3 C7 C9 178.6(3) . . . . ? C2 C3 C7 C10 -63.1(4) . . . . ? C3 C4 C5 C6 0.2(4) . . . . ? C3 C4 C5 C11 179.5(3) . . . . ? C21 C22 C32 N2 175.4(3) . . . . ? C21 C22 C23 O2 179.8(2) . . . . ? C21 C22 C23 C18 0.2(4) . . . . ? C21 C20 C28 C30 72.7(4) . . . . ? C21 C20 C28 C29 -169.5(3) . . . . ? C21 C20 C28 C31 -45.5(5) . . . . ? C32 N2 C33 C34 117.1(3) . . . . ? C32 C22 C21 C20 -175.0(2) . . . . ? C32 C22 C23 O2 -5.2(4) . . . . ? C32 C22 C23 C18 175.1(2) . . . . ? C23 C22 C21 C20 0.1(4) . . . . ? C23 C22 C32 N2 0.4(4) . . . . ? C23 C18 C24 C26 59.7(4) . . . . ? C23 C18 C24 C25 176.8(3) . . . . ? C23 C18 C24 C27 -65.7(4) . . . . ? C15 N1 C16 C17 124.5(3) . . . . ? C15 C1 C2 O1 -1.7(4) . . . . ? C15 C1 C2 C3 179.1(2) . . . . ? C15 C1 C6 C5 -178.7(2) . . . . ? C6 C1 C2 O1 179.8(2) . . . . ? C6 C1 C2 C3 0.7(4) . . . . ? C6 C1 C15 N1 178.7(3) . . . . ? C6 C5 C11 C13 74.4(4) . . . . ? C6 C5 C11 C14 -168.0(4) . . . . ? C6 C5 C11 C12 -41.9(6) . . . . ? C18 C19 C20 C21 0.7(4) . . . . ? C18 C19 C20 C28 -179.4(3) . . . . ? C5 C4 C3 C2 0.2(4) . . . . ? C5 C4 C3 C7 179.4(3) . . . . ? C20 C19 C18 C23 -0.4(4) . . . . ? C20 C19 C18 C24 178.7(3) . . . . ? C17 C17 C16 N1 -70.7(4) 2_766 . . . ? C16 N1 C15 C1 179.1(3) . . . . ? C34 C34 C33 N2 177.7(4) 2_656 . . . ? C33 N2 C32 C22 -173.3(3) . . . . ?