# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_10089 _database_code_depnum_ccdc_archive 'CCDC 892875' #TrackingRef '10089 CIF.cif' _audit_creation_date 10-08-27 _audit_creation_method CRYSTALS_ver_14.06 _oxford_structure_analysis_title 'mo_10089_0m in P2(1)/c' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 11.9142(17) _cell_length_b 21.113(3) _cell_length_c 18.224(3) _cell_angle_alpha 90 _cell_angle_beta 107.722(3) _cell_angle_gamma 90 _cell_volume 4366.7(11) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 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_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4' V 0.3005 0.5294 10.2971 6.8657 7.3511 0.4385 2.0703 26.8938 2.0571 102.4780 1.2199 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C45 H68 N3 O2 S1 V1 # Dc = 1.17 Fooo = 1656.00 Mu = 3.13 M = 766.06 # Found Formula = C45 H68 N3 O2 S1 V1 # Dc = 1.17 FOOO = 1656.00 Mu = 3.13 M = 766.06 _chemical_formula_sum 'C45 H68 N3 O2 S1 V1' _chemical_formula_moiety 'C45 H68 N3 O2 S1 V1' _chemical_compound_source ? _chemical_formula_weight 766.06 _cell_measurement_reflns_used 9965 _cell_measurement_theta_min 2 _cell_measurement_theta_max 30 _cell_measurement_temperature 150 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_min 0.201 _exptl_crystal_size_mid 0.275 _exptl_crystal_size_max 0.581 _exptl_crystal_density_diffrn 1.165 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1656 _exptl_absorpt_coefficient_mu 0.313 # Sheldrick geometric approximatio 0.92 0.94 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Analytical Absorption (De Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_min 0.92 _exptl_absorpt_correction_T_max 0.94 _diffrn_measurement_device_type 'Bruker Kappa Apex2' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_cell_refinement 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'Apex2 (Bruker AXS, 2006)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 51184 _reflns_number_total 12804 _diffrn_reflns_av_R_equivalents 0.034 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 12804 # Theoretical number of reflections is about 25810 _diffrn_reflns_theta_min 1.519 _diffrn_reflns_theta_max 30.145 _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 29.542 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _reflns_limit_h_min -16 _reflns_limit_h_max 16 _reflns_limit_k_min 0 _reflns_limit_k_max 29 _reflns_limit_l_min 0 _reflns_limit_l_max 25 _oxford_diffrn_Wilson_B_factor 1.74 _oxford_diffrn_Wilson_scale 128.58 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.55 _refine_diff_density_max 1.09 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-10.0\s(I) _refine_ls_number_reflns 12804 _refine_ls_number_restraints 0 _refine_ls_number_parameters 469 _oxford_refine_ls_R_factor_ref 0.0607 _refine_ls_wR_factor_ref 0.1450 _refine_ls_goodness_of_fit_ref 1.0148 _refine_ls_shift/su_max 0.0012477 _refine_ls_shift/su_mean 0.0000445 # The values computed from all data _oxford_reflns_number_all 12804 _refine_ls_R_factor_all 0.0607 _refine_ls_wR_factor_all 0.1450 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 10379 _refine_ls_R_factor_gt 0.0483 _refine_ls_wR_factor_gt 0.1207 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment none # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 3.82P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; # Insert your own references if required - in alphabetical order 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens V1 V 0.65017(2) 0.236751(12) 0.582436(15) 0.0173 1.0000 Uani . . . . . . . S1 S 0.69109(5) 0.23232(3) 0.76676(3) 0.0355 1.0000 Uani . . . . . . . O1 O 0.52726(10) 0.18945(6) 0.53054(7) 0.0259 1.0000 Uani . . . . . . . O2 O 1.12282(13) 0.54914(7) 0.62569(9) 0.0369 1.0000 Uani . . . . . . . N1 N 0.64532(12) 0.32529(6) 0.55503(8) 0.0188 1.0000 Uani . . . . . . . N2 N 0.79439(12) 0.21603(6) 0.55731(8) 0.0188 1.0000 Uani . . . . . . . N3 N 0.68262(13) 0.23674(7) 0.67893(8) 0.0219 1.0000 Uani . . . . . . . C1 C 0.60277(15) 0.37571(7) 0.59331(9) 0.0211 1.0000 Uani . . . . . . . C2 C 0.48151(16) 0.38410(8) 0.57968(11) 0.0269 1.0000 Uani . . . . . . . C3 C 0.44548(18) 0.43358(9) 0.61797(12) 0.0332 1.0000 Uani . . . . . . . C4 C 0.5256(2) 0.47224(9) 0.66827(13) 0.0358 1.0000 Uani . . . . . . . C5 C 0.64471(19) 0.46276(9) 0.68179(12) 0.0327 1.0000 Uani . . . . . . . C6 C 0.68581(16) 0.41437(8) 0.64456(10) 0.0248 1.0000 Uani . . . . . . . C7 C 0.38908(17) 0.34263(10) 0.52586(13) 0.0364 1.0000 Uani . . . . . . . C8 C 0.3093(2) 0.38050(14) 0.45851(15) 0.0520 1.0000 Uani . . . . . . . C9 C 0.3154(2) 0.30862(11) 0.56882(18) 0.0513 1.0000 Uani . . . . . . . C10 C 0.81766(16) 0.40653(9) 0.66031(11) 0.0284 1.0000 Uani . . . . . . . C11 C 0.8721(2) 0.46583(11) 0.63698(14) 0.0407 1.0000 Uani . . . . . . . C12 C 0.87769(19) 0.39070(10) 0.74473(12) 0.0375 1.0000 Uani . . . . . . . C13 C 0.67219(14) 0.33825(8) 0.49014(9) 0.0203 1.0000 Uani . . . . . . . C14 C 0.74103(15) 0.29785(8) 0.46110(9) 0.0218 1.0000 Uani . . . . . . . C15 C 0.80684(14) 0.24426(8) 0.49488(9) 0.0205 1.0000 Uani . . . . . . . C16 C 0.63226(18) 0.39930(9) 0.44726(11) 0.0302 1.0000 Uani . . . . . . . C17 C 0.89649(17) 0.22122(9) 0.45794(11) 0.0295 1.0000 Uani . . . . . . . C18 C 0.86922(14) 0.16325(8) 0.59155(10) 0.0209 1.0000 Uani . . . . . . . C19 C 0.96205(15) 0.17388(8) 0.65927(10) 0.0237 1.0000 Uani . . . . . . . C20 C 1.03486(17) 0.12284(10) 0.69028(12) 0.0327 1.0000 Uani . . . . . . . C21 C 1.0163(2) 0.06385(10) 0.65621(14) 0.0388 1.0000 Uani . . . . . . . C22 C 0.9230(2) 0.05420(9) 0.59095(13) 0.0360 1.0000 Uani . . . . . . . C23 C 0.84685(17) 0.10319(8) 0.55689(11) 0.0270 1.0000 Uani . . . . . . . C24 C 0.98437(15) 0.23894(8) 0.69600(10) 0.0253 1.0000 Uani . . . . . . . C25 C 1.0369(2) 0.23645(11) 0.78316(12) 0.0395 1.0000 Uani . . . . . . . C26 C 1.0622(2) 0.27862(10) 0.66082(13) 0.0379 1.0000 Uani . . . . . . . C27 C 0.74488(19) 0.08939(9) 0.48484(12) 0.0332 1.0000 Uani . . . . . . . C28 C 0.6529(2) 0.04753(11) 0.50314(15) 0.0444 1.0000 Uani . . . . . . . C29 C 0.7870(3) 0.05838(12) 0.42203(14) 0.0488 1.0000 Uani . . . . . . . C30 C 0.41818(14) 0.16451(7) 0.49984(10) 0.0226 1.0000 Uani . . . . . . . C31 C 0.35421(15) 0.14315(8) 0.54785(11) 0.0249 1.0000 Uani . . . . . . . C32 C 0.23858(16) 0.12319(9) 0.51259(13) 0.0323 1.0000 Uani . . . . . . . C33 C 0.19119(17) 0.12237(10) 0.43339(14) 0.0384 1.0000 Uani . . . . . . . C34 C 0.25801(18) 0.14055(10) 0.38739(13) 0.0361 1.0000 Uani . . . . . . . C35 C 0.37373(16) 0.16193(8) 0.41922(11) 0.0281 1.0000 Uani . . . . . . . C36 C 0.40988(16) 0.14326(9) 0.63463(11) 0.0279 1.0000 Uani . . . . . . . C37 C 0.5044(2) 0.09267(10) 0.66073(12) 0.0369 1.0000 Uani . . . . . . . C38 C 0.3211(2) 0.13540(12) 0.67892(14) 0.0430 1.0000 Uani . . . . . . . C39 C 0.44714(18) 0.18342(10) 0.36926(11) 0.0323 1.0000 Uani . . . . . . . C40 C 0.4111(2) 0.24902(12) 0.33652(16) 0.0481 1.0000 Uani . . . . . . . C41 C 0.4445(3) 0.13721(15) 0.30495(18) 0.0664 1.0000 Uani . . . . . . . C42 C 1.2355(2) 0.49321(13) 0.73601(17) 0.0541 1.0000 Uani . . . . . . . C43 C 1.1639(2) 0.55077(12) 0.70744(14) 0.0442 1.0000 Uani . . . . . . . C44 C 1.0412(2) 0.59825(10) 0.59667(14) 0.0400 1.0000 Uani . . . . . . . C45 C 1.0008(2) 0.59617(12) 0.51100(16) 0.0491 1.0000 Uani . . . . . . . H31 H 0.3636 0.4405 0.6090 0.0386 1.0000 Uiso R . . . . . . H41 H 0.4983 0.5057 0.6933 0.0414 1.0000 Uiso R . . . . . . H51 H 0.6996 0.4893 0.7172 0.0371 1.0000 Uiso R . . . . . . H71 H 0.4285 0.3113 0.5054 0.0430 1.0000 Uiso R . . . . . . H81 H 0.2526 0.3530 0.4258 0.0619 1.0000 Uiso R . . . . . . H82 H 0.2701 0.4126 0.4780 0.0619 1.0000 Uiso R . . . . . . H83 H 0.3553 0.3995 0.4301 0.0619 1.0000 Uiso R . . . . . . H91 H 0.2585 0.2827 0.5339 0.0607 1.0000 Uiso R . . . . . . H92 H 0.2764 0.3393 0.5905 0.0607 1.0000 Uiso R . . . . . . H93 H 0.3645 0.2831 0.6087 0.0607 1.0000 Uiso R . . . . . . H101 H 0.8302 0.3722 0.6301 0.0344 1.0000 Uiso R . . . . . . H111 H 0.9544 0.4596 0.6475 0.0487 1.0000 Uiso R . . . . . . H112 H 0.8587 0.5011 0.6655 0.0487 1.0000 Uiso R . . . . . . H113 H 0.8373 0.4736 0.5835 0.0487 1.0000 Uiso R . . . . . . H121 H 0.9600 0.3862 0.7531 0.0452 1.0000 Uiso R . . . . . . H122 H 0.8642 0.4239 0.7763 0.0452 1.0000 Uiso R . . . . . . H123 H 0.8467 0.3522 0.7574 0.0452 1.0000 Uiso R . . . . . . H141 H 0.7434 0.3080 0.4108 0.0253 1.0000 Uiso R . . . . . . H161 H 0.6588 0.4005 0.4031 0.0357 1.0000 Uiso R . . . . . . H162 H 0.6642 0.4343 0.4797 0.0357 1.0000 Uiso R . . . . . . H163 H 0.5487 0.4015 0.4316 0.0357 1.0000 Uiso R . . . . . . H171 H 0.8934 0.2465 0.4143 0.0352 1.0000 Uiso R . . . . . . H172 H 0.9729 0.2240 0.4942 0.0352 1.0000 Uiso R . . . . . . H173 H 0.8800 0.1784 0.4424 0.0352 1.0000 Uiso R . . . . . . H201 H 1.0981 0.1288 0.7363 0.0389 1.0000 Uiso R . . . . . . H211 H 1.0686 0.0301 0.6776 0.0466 1.0000 Uiso R . . . . . . H221 H 0.9098 0.0132 0.5685 0.0408 1.0000 Uiso R . . . . . . H241 H 0.9104 0.2597 0.6854 0.0302 1.0000 Uiso R . . . . . . H251 H 1.0489 0.2782 0.8035 0.0471 1.0000 Uiso R . . . . . . H252 H 1.1104 0.2149 0.7954 0.0471 1.0000 Uiso R . . . . . . H253 H 0.9853 0.2143 0.8049 0.0471 1.0000 Uiso R . . . . . . H261 H 1.0747 0.3192 0.6845 0.0453 1.0000 Uiso R . . . . . . H262 H 1.1358 0.2580 0.6688 0.0453 1.0000 Uiso R . . . . . . H263 H 1.0243 0.2834 0.6071 0.0453 1.0000 Uiso R . . . . . . H271 H 0.7086 0.1285 0.4652 0.0388 1.0000 Uiso R . . . . . . H281 H 0.5899 0.0397 0.4575 0.0547 1.0000 Uiso R . . . . . . H282 H 0.6883 0.0085 0.5238 0.0547 1.0000 Uiso R . . . . . . H283 H 0.6235 0.0682 0.5398 0.0547 1.0000 Uiso R . . . . . . H291 H 0.7218 0.0504 0.3777 0.0574 1.0000 Uiso R . . . . . . H292 H 0.8411 0.0857 0.4087 0.0574 1.0000 Uiso R . . . . . . H293 H 0.8249 0.0195 0.4411 0.0574 1.0000 Uiso R . . . . . . H321 H 0.1915 0.1100 0.5435 0.0378 1.0000 Uiso R . . . . . . H331 H 0.1119 0.1093 0.4105 0.0450 1.0000 Uiso R . . . . . . H341 H 0.2250 0.1387 0.3330 0.0416 1.0000 Uiso R . . . . . . H361 H 0.4470 0.1832 0.6485 0.0321 1.0000 Uiso R . . . . . . H371 H 0.5376 0.0941 0.7152 0.0465 1.0000 Uiso R . . . . . . H372 H 0.5644 0.1002 0.6373 0.0465 1.0000 Uiso R . . . . . . H373 H 0.4705 0.0521 0.6458 0.0465 1.0000 Uiso R . . . . . . H381 H 0.3610 0.1357 0.7327 0.0513 1.0000 Uiso R . . . . . . H382 H 0.2661 0.1693 0.6664 0.0513 1.0000 Uiso R . . . . . . H383 H 0.2807 0.0963 0.6651 0.0513 1.0000 Uiso R . . . . . . H391 H 0.5265 0.1864 0.4013 0.0374 1.0000 Uiso R . . . . . . H401 H 0.4582 0.2617 0.3054 0.0571 1.0000 Uiso R . . . . . . H402 H 0.4210 0.2782 0.3776 0.0571 1.0000 Uiso R . . . . . . H403 H 0.3306 0.2481 0.3062 0.0571 1.0000 Uiso R . . . . . . H411 H 0.4920 0.1535 0.2759 0.0821 1.0000 Uiso R . . . . . . H412 H 0.4743 0.0972 0.3259 0.0821 1.0000 Uiso R . . . . . . H413 H 0.3658 0.1325 0.2725 0.0821 1.0000 Uiso R . . . . . . H421 H 1.2639 0.4936 0.7907 0.0639 1.0000 Uiso R . . . . . . H422 H 1.3002 0.4925 0.7159 0.0639 1.0000 Uiso R . . . . . . H423 H 1.1882 0.4566 0.7192 0.0639 1.0000 Uiso R . . . . . . H431 H 1.2108 0.5875 0.7239 0.0531 1.0000 Uiso R . . . . . . H432 H 1.0988 0.5517 0.7272 0.0531 1.0000 Uiso R . . . . . . H441 H 1.0780 0.6379 0.6133 0.0465 1.0000 Uiso R . . . . . . H442 H 0.9755 0.5933 0.6154 0.0465 1.0000 Uiso R . . . . . . H451 H 0.9460 0.6294 0.4915 0.0592 1.0000 Uiso R . . . . . . H452 H 1.0665 0.6011 0.4923 0.0592 1.0000 Uiso R . . . . . . H453 H 0.9640 0.5565 0.4945 0.0592 1.0000 Uiso R . . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 V1 0.01660(12) 0.01640(12) 0.01877(13) -0.00104(9) 0.00507(10) -0.00128(9) S1 0.0430(3) 0.0456(3) 0.0189(2) 0.00121(18) 0.01113(19) -0.0033(2) O1 0.0206(6) 0.0263(6) 0.0299(6) -0.0053(5) 0.0061(5) -0.0065(5) O2 0.0353(7) 0.0357(7) 0.0429(8) -0.0018(6) 0.0166(7) 0.0018(6) N1 0.0196(6) 0.0171(6) 0.0192(6) -0.0012(5) 0.0054(5) 0.0013(5) N2 0.0201(6) 0.0171(6) 0.0198(6) 0.0006(5) 0.0070(5) 0.0007(5) N3 0.0230(6) 0.0243(7) 0.0191(6) 0.0009(5) 0.0073(5) 0.0004(5) C1 0.0252(8) 0.0179(7) 0.0215(7) 0.0023(6) 0.0093(6) 0.0034(6) C2 0.0260(8) 0.0242(8) 0.0308(9) 0.0033(7) 0.0094(7) 0.0059(7) C3 0.0340(9) 0.0298(9) 0.0403(11) 0.0053(8) 0.0181(8) 0.0118(8) C4 0.0483(12) 0.0266(9) 0.0401(11) -0.0010(8) 0.0246(10) 0.0091(8) C5 0.0427(11) 0.0249(8) 0.0345(10) -0.0071(7) 0.0176(9) -0.0008(8) C6 0.0311(8) 0.0197(7) 0.0258(8) -0.0010(6) 0.0120(7) -0.0010(6) C7 0.0221(8) 0.0369(10) 0.0466(12) -0.0058(9) 0.0052(8) 0.0073(8) C8 0.0287(10) 0.0719(17) 0.0479(14) -0.0012(12) 0.0007(10) 0.0107(11) C9 0.0340(11) 0.0347(11) 0.084(2) 0.0037(12) 0.0166(12) 0.0006(9) C10 0.0289(9) 0.0261(8) 0.0309(9) -0.0074(7) 0.0103(7) -0.0046(7) C11 0.0396(11) 0.0411(11) 0.0449(12) -0.0034(9) 0.0183(10) -0.0127(9) C12 0.0378(10) 0.0369(10) 0.0333(10) -0.0058(8) 0.0042(9) -0.0025(9) C13 0.0190(7) 0.0203(7) 0.0196(7) 0.0014(5) 0.0029(6) 0.0009(6) C14 0.0248(8) 0.0250(7) 0.0161(7) 0.0027(6) 0.0067(6) 0.0025(6) C15 0.0218(7) 0.0213(7) 0.0188(7) -0.0009(6) 0.0069(6) 0.0002(6) C16 0.0370(10) 0.0263(8) 0.0291(9) 0.0106(7) 0.0126(8) 0.0092(7) C17 0.0348(9) 0.0301(9) 0.0293(9) 0.0065(7) 0.0183(8) 0.0082(7) C18 0.0215(7) 0.0203(7) 0.0233(8) 0.0043(6) 0.0106(6) 0.0039(6) C19 0.0212(7) 0.0252(8) 0.0270(8) 0.0067(6) 0.0105(6) 0.0021(6) C20 0.0253(8) 0.0372(10) 0.0360(10) 0.0121(8) 0.0098(8) 0.0087(8) C21 0.0403(11) 0.0305(9) 0.0491(12) 0.0149(9) 0.0187(10) 0.0172(8) C22 0.0471(11) 0.0214(8) 0.0460(12) 0.0046(8) 0.0239(10) 0.0085(8) C23 0.0334(9) 0.0208(7) 0.0309(9) 0.0008(6) 0.0157(8) 0.0010(7) C24 0.0198(7) 0.0277(8) 0.0262(8) 0.0044(6) 0.0038(6) -0.0009(6) C25 0.0407(11) 0.0427(11) 0.0284(10) 0.0049(8) 0.0007(9) -0.0066(9) C26 0.0401(11) 0.0332(10) 0.0423(12) 0.0063(8) 0.0152(9) -0.0064(8) C27 0.0426(11) 0.0233(8) 0.0343(10) -0.0063(7) 0.0127(9) 0.0004(8) C28 0.0456(12) 0.0347(11) 0.0568(14) -0.0154(10) 0.0214(11) -0.0061(9) C29 0.0703(17) 0.0420(12) 0.0410(12) -0.0132(10) 0.0271(12) -0.0036(11) C30 0.0197(7) 0.0164(7) 0.0290(8) -0.0014(6) 0.0033(6) -0.0024(6) C31 0.0222(8) 0.0177(7) 0.0339(9) 0.0003(6) 0.0071(7) -0.0008(6) C32 0.0231(8) 0.0245(8) 0.0481(12) 0.0051(8) 0.0090(8) -0.0038(7) C33 0.0221(8) 0.0307(9) 0.0528(13) 0.0047(9) -0.0029(8) -0.0062(7) C34 0.0293(9) 0.0323(9) 0.0369(10) 0.0035(8) -0.0048(8) -0.0029(8) C35 0.0267(8) 0.0237(8) 0.0307(9) 0.0015(7) 0.0038(7) 0.0004(7) C36 0.0292(9) 0.0242(8) 0.0321(9) -0.0039(7) 0.0121(7) -0.0050(7) C37 0.0456(12) 0.0358(10) 0.0288(10) 0.0034(8) 0.0109(9) 0.0068(9) C38 0.0443(12) 0.0466(12) 0.0470(13) -0.0075(10) 0.0272(11) -0.0082(10) C39 0.0305(9) 0.0372(10) 0.0253(9) 0.0000(7) 0.0030(7) 0.0004(8) C40 0.0480(13) 0.0455(12) 0.0554(15) 0.0166(11) 0.0226(12) 0.0025(11) C41 0.096(2) 0.0554(16) 0.0598(17) -0.0192(14) 0.0422(17) -0.0168(16) C42 0.0465(14) 0.0568(15) 0.0559(16) 0.0026(12) 0.0112(12) 0.0038(12) C43 0.0419(12) 0.0461(12) 0.0481(13) -0.0055(10) 0.0188(10) 0.0009(10) C44 0.0421(11) 0.0293(9) 0.0575(14) 0.0021(9) 0.0281(11) -0.0010(8) C45 0.0432(12) 0.0442(12) 0.0605(16) 0.0080(11) 0.0167(12) -0.0006(10) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.09368(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag V1 . O1 . 1.7869(12) yes V1 . N1 . 1.9312(14) yes V1 . N2 . 1.9578(14) yes V1 . N3 . 1.6817(14) yes S1 . N3 . 1.5757(15) yes O1 . C30 . 1.3552(19) yes O2 . C43 . 1.420(3) yes O2 . C44 . 1.410(3) yes N1 . C1 . 1.446(2) yes N1 . C13 . 1.344(2) yes N2 . C15 . 1.332(2) yes N2 . C18 . 1.445(2) yes C1 . C2 . 1.401(2) yes C1 . C6 . 1.398(2) yes C2 . C3 . 1.395(3) yes C2 . C7 . 1.511(3) yes C3 . C4 . 1.373(3) yes C3 . H31 . 0.950 no C4 . C5 . 1.379(3) yes C4 . H41 . 0.950 no C5 . C6 . 1.395(2) yes C5 . H51 . 0.950 no C6 . C10 . 1.518(3) yes C7 . C8 . 1.530(3) yes C7 . C9 . 1.523(3) yes C7 . H71 . 0.950 no C8 . H81 . 0.950 no C8 . H82 . 0.950 no C8 . H83 . 0.950 no C9 . H91 . 0.950 no C9 . H92 . 0.950 no C9 . H93 . 0.950 no C10 . C11 . 1.529(3) yes C10 . C12 . 1.523(3) yes C10 . H101 . 0.950 no C11 . H111 . 0.950 no C11 . H112 . 0.950 no C11 . H113 . 0.950 no C12 . H121 . 0.950 no C12 . H122 . 0.950 no C12 . H123 . 0.950 no C13 . C14 . 1.395(2) yes C13 . C16 . 1.507(2) yes C14 . C15 . 1.407(2) yes C14 . H141 . 0.950 no C15 . C17 . 1.506(2) yes C16 . H161 . 0.950 no C16 . H162 . 0.950 no C16 . H163 . 0.950 no C17 . H171 . 0.950 no C17 . H172 . 0.950 no C17 . H173 . 0.950 no C18 . C19 . 1.402(2) yes C18 . C23 . 1.406(2) yes C19 . C20 . 1.391(2) yes C19 . C24 . 1.516(3) yes C20 . C21 . 1.379(3) yes C20 . H201 . 0.950 no C21 . C22 . 1.373(3) yes C21 . H211 . 0.950 no C22 . C23 . 1.391(3) yes C22 . H221 . 0.950 no C23 . C27 . 1.521(3) yes C24 . C25 . 1.521(3) yes C24 . C26 . 1.528(3) yes C24 . H241 . 0.950 no C25 . H251 . 0.950 no C25 . H252 . 0.950 no C25 . H253 . 0.950 no C26 . H261 . 0.950 no C26 . H262 . 0.950 no C26 . H263 . 0.950 no C27 . C28 . 1.522(3) yes C27 . C29 . 1.530(3) yes C27 . H271 . 0.950 no C28 . H281 . 0.950 no C28 . H282 . 0.950 no C28 . H283 . 0.950 no C29 . H291 . 0.950 no C29 . H292 . 0.950 no C29 . H293 . 0.950 no C30 . C31 . 1.398(2) yes C30 . C35 . 1.403(3) yes C31 . C32 . 1.396(2) yes C31 . C36 . 1.517(3) yes C32 . C33 . 1.381(3) yes C32 . H321 . 0.950 no C33 . C34 . 1.375(3) yes C33 . H331 . 0.950 no C34 . C35 . 1.398(3) yes C34 . H341 . 0.950 no C35 . C39 . 1.512(3) yes C36 . C37 . 1.520(3) yes C36 . C38 . 1.522(3) yes C36 . H361 . 0.950 no C37 . H371 . 0.950 no C37 . H372 . 0.950 no C37 . H373 . 0.950 no C38 . H381 . 0.950 no C38 . H382 . 0.950 no C38 . H383 . 0.950 no C39 . C40 . 1.517(3) yes C39 . C41 . 1.518(3) yes C39 . H391 . 0.950 no C40 . H401 . 0.950 no C40 . H402 . 0.950 no C40 . H403 . 0.950 no C41 . H411 . 0.950 no C41 . H412 . 0.950 no C41 . H413 . 0.950 no C42 . C43 . 1.485(4) yes C42 . H421 . 0.950 no C42 . H422 . 0.950 no C42 . H423 . 0.950 no C43 . H431 . 0.950 no C43 . H432 . 0.950 no C44 . C45 . 1.488(4) yes C44 . H441 . 0.950 no C44 . H442 . 0.950 no C45 . H451 . 0.950 no C45 . H452 . 0.950 no C45 . H453 . 0.950 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 . V1 . N1 . 116.67(6) yes O1 . V1 . N2 . 112.80(6) yes N1 . V1 . N2 . 96.61(6) yes O1 . V1 . N3 . 116.35(7) yes N1 . V1 . N3 . 104.47(7) yes N2 . V1 . N3 . 107.81(7) yes V1 . O1 . C30 . 164.59(12) yes C43 . O2 . C44 . 110.73(17) yes V1 . N1 . C1 . 125.10(10) yes V1 . N1 . C13 . 115.36(11) yes C1 . N1 . C13 . 119.13(13) yes V1 . N2 . C15 . 115.70(11) yes V1 . N2 . C18 . 122.79(10) yes C15 . N2 . C18 . 119.97(13) yes S1 . N3 . V1 . 170.25(10) yes N1 . C1 . C2 . 120.10(15) yes N1 . C1 . C6 . 118.11(14) yes C2 . C1 . C6 . 121.78(15) yes C1 . C2 . C3 . 117.64(17) yes C1 . C2 . C7 . 123.39(16) yes C3 . C2 . C7 . 118.96(17) yes C2 . C3 . C4 . 121.46(18) yes C2 . C3 . H31 . 119.1 no C4 . C3 . H31 . 119.5 no C3 . C4 . C5 . 120.11(17) yes C3 . C4 . H41 . 119.5 no C5 . C4 . H41 . 120.4 no C4 . C5 . C6 . 120.92(19) yes C4 . C5 . H51 . 119.6 no C6 . C5 . H51 . 119.5 no C1 . C6 . C5 . 118.08(17) yes C1 . C6 . C10 . 122.95(15) yes C5 . C6 . C10 . 118.96(17) yes C2 . C7 . C8 . 111.73(19) yes C2 . C7 . C9 . 111.09(19) yes C8 . C7 . C9 . 110.12(18) yes C2 . C7 . H71 . 107.9 no C8 . C7 . H71 . 108.0 no C9 . C7 . H71 . 107.8 no C7 . C8 . H81 . 109.5 no C7 . C8 . H82 . 109.2 no H81 . C8 . H82 . 109.5 no C7 . C8 . H83 . 109.7 no H81 . C8 . H83 . 109.5 no H82 . C8 . H83 . 109.5 no C7 . C9 . H91 . 109.4 no C7 . C9 . H92 . 108.9 no H91 . C9 . H92 . 109.5 no C7 . C9 . H93 . 110.1 no H91 . C9 . H93 . 109.5 no H92 . C9 . H93 . 109.5 no C6 . C10 . C11 . 111.12(16) yes C6 . C10 . C12 . 110.84(16) yes C11 . C10 . C12 . 110.62(17) yes C6 . C10 . H101 . 108.1 no C11 . C10 . H101 . 108.0 no C12 . C10 . H101 . 108.1 no C10 . C11 . H111 . 109.2 no C10 . C11 . H112 . 109.5 no H111 . C11 . H112 . 109.5 no C10 . C11 . H113 . 109.6 no H111 . C11 . H113 . 109.5 no H112 . C11 . H113 . 109.5 no C10 . C12 . H121 . 109.1 no C10 . C12 . H122 . 109.6 no H121 . C12 . H122 . 109.5 no C10 . C12 . H123 . 109.6 no H121 . C12 . H123 . 109.5 no H122 . C12 . H123 . 109.5 no N1 . C13 . C14 . 122.32(14) yes N1 . C13 . C16 . 120.55(15) yes C14 . C13 . C16 . 117.09(15) yes C13 . C14 . C15 . 129.75(15) yes C13 . C14 . H141 . 114.9 no C15 . C14 . H141 . 115.3 no C14 . C15 . N2 . 122.78(15) yes C14 . C15 . C17 . 116.14(14) yes N2 . C15 . C17 . 121.05(15) yes C13 . C16 . H161 . 109.2 no C13 . C16 . H162 . 109.8 no H161 . C16 . H162 . 109.5 no C13 . C16 . H163 . 109.5 no H161 . C16 . H163 . 109.5 no H162 . C16 . H163 . 109.5 no C15 . C17 . H171 . 109.9 no C15 . C17 . H172 . 109.2 no H171 . C17 . H172 . 109.5 no C15 . C17 . H173 . 109.3 no H171 . C17 . H173 . 109.5 no H172 . C17 . H173 . 109.5 no N2 . C18 . C19 . 118.33(14) yes N2 . C18 . C23 . 119.61(15) yes C19 . C18 . C23 . 122.06(15) yes C18 . C19 . C20 . 117.45(17) yes C18 . C19 . C24 . 121.28(15) yes C20 . C19 . C24 . 121.25(17) yes C19 . C20 . C21 . 121.45(19) yes C19 . C20 . H201 . 119.0 no C21 . C20 . H201 . 119.6 no C20 . C21 . C22 . 120.05(18) yes C20 . C21 . H211 . 119.9 no C22 . C21 . H211 . 120.1 no C21 . C22 . C23 . 121.46(19) yes C21 . C22 . H221 . 119.5 no C23 . C22 . H221 . 119.0 no C18 . C23 . C22 . 117.48(18) yes C18 . C23 . C27 . 123.58(16) yes C22 . C23 . C27 . 118.94(17) yes C19 . C24 . C25 . 113.03(15) yes C19 . C24 . C26 . 111.03(16) yes C25 . C24 . C26 . 110.35(16) yes C19 . C24 . H241 . 107.5 no C25 . C24 . H241 . 106.9 no C26 . C24 . H241 . 107.8 no C24 . C25 . H251 . 109.9 no C24 . C25 . H252 . 108.6 no H251 . C25 . H252 . 109.5 no C24 . C25 . H253 . 109.9 no H251 . C25 . H253 . 109.5 no H252 . C25 . H253 . 109.5 no C24 . C26 . H261 . 109.6 no C24 . C26 . H262 . 109.5 no H261 . C26 . H262 . 109.5 no C24 . C26 . H263 . 109.3 no H261 . C26 . H263 . 109.5 no H262 . C26 . H263 . 109.5 no C23 . C27 . C28 . 111.18(18) yes C23 . C27 . C29 . 111.73(18) yes C28 . C27 . C29 . 109.72(17) yes C23 . C27 . H271 . 108.1 no C28 . C27 . H271 . 108.1 no C29 . C27 . H271 . 107.8 no C27 . C28 . H281 . 109.8 no C27 . C28 . H282 . 109.2 no H281 . C28 . H282 . 109.5 no C27 . C28 . H283 . 109.4 no H281 . C28 . H283 . 109.5 no H282 . C28 . H283 . 109.5 no C27 . C29 . H291 . 110.0 no C27 . C29 . H292 . 109.5 no H291 . C29 . H292 . 109.5 no C27 . C29 . H293 . 108.8 no H291 . C29 . H293 . 109.5 no H292 . C29 . H293 . 109.5 no O1 . C30 . C31 . 120.25(16) yes O1 . C30 . C35 . 117.15(15) yes C31 . C30 . C35 . 122.60(16) yes C30 . C31 . C32 . 117.31(17) yes C30 . C31 . C36 . 120.20(15) yes C32 . C31 . C36 . 122.48(17) yes C31 . C32 . C33 . 121.13(19) yes C31 . C32 . H321 . 119.6 no C33 . C32 . H321 . 119.3 no C32 . C33 . C34 . 120.37(18) yes C32 . C33 . H331 . 119.8 no C34 . C33 . H331 . 119.8 no C33 . C34 . C35 . 121.2(2) yes C33 . C34 . H341 . 119.5 no C35 . C34 . H341 . 119.3 no C30 . C35 . C34 . 117.22(18) yes C30 . C35 . C39 . 121.07(16) yes C34 . C35 . C39 . 121.69(18) yes C31 . C36 . C37 . 111.86(15) yes C31 . C36 . C38 . 113.51(17) yes C37 . C36 . C38 . 109.01(17) yes C31 . C36 . H361 . 107.4 no C37 . C36 . H361 . 107.4 no C38 . C36 . H361 . 107.4 no C36 . C37 . H371 . 109.7 no C36 . C37 . H372 . 109.2 no H371 . C37 . H372 . 109.5 no C36 . C37 . H373 . 109.4 no H371 . C37 . H373 . 109.5 no H372 . C37 . H373 . 109.5 no C36 . C38 . H381 . 109.7 no C36 . C38 . H382 . 109.3 no H381 . C38 . H382 . 109.5 no C36 . C38 . H383 . 109.4 no H381 . C38 . H383 . 109.5 no H382 . C38 . H383 . 109.5 no C35 . C39 . C40 . 111.36(17) yes C35 . C39 . C41 . 113.11(19) yes C40 . C39 . C41 . 110.3(2) yes C35 . C39 . H391 . 107.4 no C40 . C39 . H391 . 107.0 no C41 . C39 . H391 . 107.4 no C39 . C40 . H401 . 110.1 no C39 . C40 . H402 . 109.3 no H401 . C40 . H402 . 109.5 no C39 . C40 . H403 . 109.0 no H401 . C40 . H403 . 109.5 no H402 . C40 . H403 . 109.5 no C39 . C41 . H411 . 108.8 no C39 . C41 . H412 . 110.1 no H411 . C41 . H412 . 109.5 no C39 . C41 . H413 . 109.5 no H411 . C41 . H413 . 109.5 no H412 . C41 . H413 . 109.5 no C43 . C42 . H421 . 110.1 no C43 . C42 . H422 . 108.9 no H421 . C42 . H422 . 109.5 no C43 . C42 . H423 . 109.4 no H421 . C42 . H423 . 109.5 no H422 . C42 . H423 . 109.5 no C42 . C43 . O2 . 109.0(2) yes C42 . C43 . H431 . 109.8 no O2 . C43 . H431 . 109.4 no C42 . C43 . H432 . 109.4 no O2 . C43 . H432 . 109.7 no H431 . C43 . H432 . 109.5 no O2 . C44 . C45 . 109.75(18) yes O2 . C44 . H441 . 109.2 no C45 . C44 . H441 . 109.3 no O2 . C44 . H442 . 109.5 no C45 . C44 . H442 . 109.6 no H441 . C44 . H442 . 109.5 no C44 . C45 . H451 . 109.7 no C44 . C45 . H452 . 109.5 no H451 . C45 . H452 . 109.5 no C44 . C45 . H453 . 109.3 no H451 . C45 . H453 . 109.5 no H452 . C45 . H453 . 109.5 no 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 V1 N1 C1 94.51(14) . . . . no O1 V1 N1 C13 -78.00(13) . . . . no N2 V1 N1 C1 -145.84(13) . . . . no N2 V1 N1 C13 41.65(13) . . . . no N3 V1 N1 C1 -35.49(15) . . . . no N3 V1 N1 C13 152.01(13) . . . . no O1 V1 N2 C15 84.22(12) . . . . no O1 V1 N2 C18 -81.56(13) . . . . no N1 V1 N2 C15 -38.39(12) . . . . no N1 V1 N2 C18 155.83(13) . . . . no N3 V1 N2 C15 -145.93(12) . . . . no N3 V1 N2 C18 48.29(14) . . . . no C44 O2 C43 C42 171.78(19) . . . . no C43 O2 C44 C45 179.17(19) . . . . no V1 N1 C1 C2 -75.93(19) . . . . no C13 N1 C1 C6 -84.78(19) . . . . no V1 N1 C13 C14 -24.0(2) . . . . no V1 N1 C13 C16 158.48(13) . . . . no C1 N1 C13 C14 163.00(16) . . . . no C1 N1 C13 C16 -14.5(2) . . . . no V1 N1 C1 C6 102.98(16) . . . . no C13 N1 C1 C2 96.3(2) . . . . no C18 N2 C15 C14 -176.65(15) . . . . no C18 N2 C15 C17 1.3(2) . . . . no V1 N2 C18 C19 -91.15(18) . . . . no V1 N2 C18 C23 88.38(18) . . . . no C15 N2 C18 C19 103.66(19) . . . . no C15 N2 C18 C23 -76.8(2) . . . . no V1 N2 C15 C14 17.2(2) . . . . no V1 N2 C15 C17 -164.93(13) . . . . no C6 C1 C2 C3 1.3(3) . . . . no C6 C1 C2 C7 -178.88(17) . . . . no N1 C1 C6 C5 -179.64(15) . . . . no N1 C1 C6 C10 1.3(2) . . . . no C2 C1 C6 C5 -0.8(3) . . . . no N1 C1 C2 C3 -179.81(16) . . . . no N1 C1 C2 C7 0.0(3) . . . . no C2 C1 C6 C10 -179.82(16) . . . . no C1 C2 C7 C8 -117.7(2) . . . . no C1 C2 C7 C9 118.9(2) . . . . no C3 C2 C7 C8 62.1(2) . . . . no C3 C2 C7 C9 -61.3(2) . . . . no C7 C2 C3 C4 179.16(19) . . . . no C1 C2 C3 C4 -1.0(3) . . . . no C2 C3 C4 C5 0.2(3) . . . . no C3 C4 C5 C6 0.4(3) . . . . no C4 C5 C6 C1 -0.1(3) . . . . no C4 C5 C6 C10 178.97(18) . . . . no C1 C6 C10 C12 -118.35(19) . . . . no C5 C6 C10 C11 -60.8(2) . . . . no C1 C6 C10 C11 118.22(19) . . . . no C5 C6 C10 C12 62.6(2) . . . . no C16 C13 C14 C15 167.82(18) . . . . no N1 C13 C14 C15 -9.8(3) . . . . no C13 C14 C15 C17 -164.32(18) . . . . no C13 C14 C15 N2 13.7(3) . . . . no N2 C18 C19 C24 -0.2(3) . . . . no C23 C18 C19 C20 2.1(3) . . . . no N2 C18 C23 C22 178.50(18) . . . . no N2 C18 C23 C27 -1.4(3) . . . . no C23 C18 C19 C24 -179.69(17) . . . . no N2 C18 C19 C20 -178.44(17) . . . . no C19 C18 C23 C27 178.10(18) . . . . no C19 C18 C23 C22 -2.0(3) . . . . no C24 C19 C20 C21 -178.7(2) . . . . no C18 C19 C20 C21 -0.4(3) . . . . no C20 C19 C24 C25 -32.8(3) . . . . no C18 C19 C24 C25 149.03(18) . . . . no C18 C19 C24 C26 -86.3(2) . . . . no C20 C19 C24 C26 91.9(2) . . . . no C19 C20 C21 C22 -1.2(3) . . . . no C20 C21 C22 C23 1.2(4) . . . . no C21 C22 C23 C27 -179.8(2) . . . . no C21 C22 C23 C18 0.3(3) . . . . no C18 C23 C27 C28 -110.8(2) . . . . no C22 C23 C27 C29 -53.7(3) . . . . no C18 C23 C27 C29 126.2(2) . . . . no C22 C23 C27 C28 69.3(3) . . . . no C35 C30 C31 C32 -4.9(2) . . . . no C35 C30 C31 C36 176.09(16) . . . . no O1 C30 C35 C34 -175.44(16) . . . . no O1 C30 C35 C39 2.7(2) . . . . no C31 C30 C35 C34 4.0(3) . . . . no O1 C30 C31 C32 174.49(15) . . . . no O1 C30 C31 C36 -4.5(2) . . . . no C31 C30 C35 C39 -177.89(17) . . . . no C30 C31 C36 C37 -71.3(2) . . . . no C30 C31 C36 C38 164.90(17) . . . . no C36 C31 C32 C33 -178.61(18) . . . . no C32 C31 C36 C38 -14.0(3) . . . . no C32 C31 C36 C37 109.8(2) . . . . no C30 C31 C32 C33 2.4(3) . . . . no C31 C32 C33 C34 0.9(3) . . . . no C32 C33 C34 C35 -1.9(3) . . . . no C33 C34 C35 C39 -178.62(19) . . . . no C33 C34 C35 C30 -0.5(3) . . . . no C30 C35 C39 C40 -101.6(2) . . . . no C34 C35 C39 C41 -48.4(3) . . . . no C30 C35 C39 C41 133.6(2) . . . . no C34 C35 C39 C40 76.5(2) . . . . no