data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Mrs Geraldine Gouhier' _publ_contact_author_address ; Chimie Organique Universite de Rouen UMR 6014 EFAOC IRCOF 1 rue Tesniere Faculte des Sciences Mont Saint Aignan 76821 ; _publ_contact_author_email GERALDINE.GOUHIER@UNIV-ROUEN.FR _publ_section_title ; New synthesis of (Z,E)-2,7-bis(4-cyanobenzylidene)cycloheptan-1-one under stereospecific constraints induced by host-guest interactions ; loop_ _publ_author_name 'Arnaud Grandeury' 'Samuel Petit' 'Servane Coste' 'Gerard Coquerel' 'Cecile Perrio' 'Geraldine Gouhier' data_(Z) _database_code_depnum_ccdc_archive 'CCDC 264391' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 2-(4-cyanobenzyliden)-cycloheptan-1-one / permethylated-gamma-cyclodextrin ; _chemical_name_common ;2-(4-cyanobenzyliden)-cycloheptan-1-one / permethylated-gamma- cyclodextrin ; _chemical_melting_point ? _chemical_formula_moiety 'C72 H128 O40, C15 H15 N O' _chemical_formula_sum 'C87 H143 N O41' _chemical_formula_weight 1859.02 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M P212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 10.8191(7) _cell_length_b 29.4126(19) _cell_length_c 31.945(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 10165.6(11) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description PLATE _exptl_crystal_colour colorless _exptl_crystal_size_max 0.8 _exptl_crystal_size_mid 0.6 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.215 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4000 _exptl_absorpt_coefficient_mu 0.096 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.856693 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 82138 _diffrn_reflns_av_R_equivalents 0.0435 _diffrn_reflns_av_sigmaI/netI 0.0630 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 26.42 _reflns_number_total 11364 _reflns_number_gt 5185 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -10(10) _refine_ls_number_reflns 11364 _refine_ls_number_parameters 1186 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.0890 _refine_ls_R_factor_gt 0.0384 _refine_ls_wR_factor_ref 0.0954 _refine_ls_wR_factor_gt 0.0881 _refine_ls_goodness_of_fit_ref 0.739 _refine_ls_restrained_S_all 0.746 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C105 C 1.0447(10) 1.0625(3) 0.0885(3) 0.181(3) Uani 1 1 d D . . H105 H 0.9848 1.0852 0.0893 0.217 Uiso 1 1 calc R . . C104 C 1.0100(10) 1.0193(3) 0.0787(2) 0.162(3) Uani 1 1 d D . . C100 C 1.3837(10) 1.0498(3) 0.1007(3) 0.196(4) Uani 1 1 d D . . C92 C 0.2669(12) 0.8945(3) 0.1685(3) 0.312(7) Uani 1 1 d . . . H92A H 0.2500 0.8700 0.1875 0.469 Uiso 1 1 calc R . . H92B H 0.1955 0.9002 0.1515 0.469 Uiso 1 1 calc R . . H92C H 0.2865 0.9214 0.1842 0.469 Uiso 1 1 calc R . . C67 C 0.8856(4) 1.10571(12) 0.30784(12) 0.0866(12) Uani 1 1 d . . . H67A H 0.8212 1.1283 0.3040 0.104 Uiso 1 1 calc R . . H67B H 0.8457 1.0767 0.3130 0.104 Uiso 1 1 calc R . . O63 O 0.2834(3) 0.90045(10) -0.02919(10) 0.1108(9) Uani 1 1 d . . . C64 C 0.4207(4) 1.03980(12) -0.02986(12) 0.0755(10) Uani 1 1 d . . . H64A H 0.3525 1.0204 -0.0215 0.091 Uiso 1 1 calc R . . H64B H 0.4353 1.0616 -0.0077 0.091 Uiso 1 1 calc R . . O68 O 0.6621(3) 0.98556(11) 0.28537(11) 0.1200(10) Uani 1 1 d . . . O22 O 0.6785(3) 0.70416(9) 0.17258(8) 0.1005(9) Uani 1 1 d . . . O24 O 0.8123(3) 0.93033(9) -0.08029(8) 0.0930(8) Uani 1 1 d D . . O34 O 0.8525(3) 1.02436(10) -0.07885(9) 0.0958(8) Uani 1 1 d . . . O33 O 0.7034(3) 0.83384(8) -0.05689(9) 0.1035(9) Uani 1 1 d . . . C68 C 0.7328(3) 0.94959(12) 0.30140(13) 0.0802(11) Uani 1 1 d . . . H68A H 0.7089 0.9213 0.2880 0.096 Uiso 1 1 calc R . . H68B H 0.7188 0.9466 0.3313 0.096 Uiso 1 1 calc R . . O26 O 0.8855(3) 1.25480(8) 0.08576(8) 0.1003(9) Uani 1 1 d D . . O67 O 0.9553(3) 1.11746(9) 0.34340(8) 0.1066(10) Uani 1 1 d . . . O21 O 1.0852(2) 0.81946(8) 0.23793(8) 0.0832(7) Uani 1 1 d . . . O64 O 0.3902(2) 1.06266(8) -0.06662(9) 0.0880(8) Uani 1 1 d . . . O53 O 0.3960(2) 0.83523(7) 0.01974(7) 0.0716(6) Uani 1 1 d . . . O58 O 0.8987(2) 0.99613(7) 0.32073(7) 0.0634(6) Uani 1 1 d . . . O45 O 0.7763(2) 1.17017(7) 0.07133(7) 0.0670(6) Uani 1 1 d . . . O42 O 0.5486(2) 0.80505(7) 0.06327(7) 0.0630(6) Uani 1 1 d . . . O48 O 0.9267(2) 0.88528(6) 0.26978(6) 0.0580(6) Uani 1 1 d . . . O43 O 0.6077(2) 0.91866(7) -0.02853(7) 0.0615(6) Uani 1 1 d . . . O36 O 1.0198(3) 1.23293(7) 0.15969(7) 0.0787(7) Uani 1 1 d . . . C51 C 0.7095(3) 0.82870(10) 0.25974(9) 0.0543(8) Uani 1 1 d . . . H51 H 0.7091 0.8593 0.2475 0.065 Uiso 1 1 calc R . . C57 C 0.9591(4) 1.10226(11) 0.26795(10) 0.0671(10) Uani 1 1 d . . . H57 H 0.9059 1.0899 0.2459 0.080 Uiso 1 1 calc R . . C21 C 0.9637(3) 0.80771(11) 0.24946(11) 0.0667(9) Uani 1 1 d . . . H21 H 0.9660 0.7770 0.2613 0.080 Uiso 1 1 calc R . . O47 O 1.0469(2) 1.02641(7) 0.27626(6) 0.0639(6) Uani 1 1 d . . . O41 O 0.6695(2) 0.79957(8) 0.19037(6) 0.0748(7) Uani 1 1 d . . . C38 C 1.0851(3) 0.93066(10) 0.30348(10) 0.0599(9) Uani 1 1 d . . . H38 H 1.1154 0.9363 0.2750 0.072 Uiso 1 1 calc R . . O51 O 0.7944(2) 0.82850(6) 0.29401(6) 0.0565(5) Uani 1 1 d . . . C24 C 0.7154(4) 0.96229(11) -0.08149(11) 0.0665(10) Uani 1 1 d D . . H24 H 0.7046 0.9715 -0.1107 0.080 Uiso 1 1 calc R . . C31 C 0.8781(3) 0.80678(10) 0.21184(10) 0.0648(9) Uani 1 1 d . . . H31 H 0.8786 0.8366 0.1982 0.078 Uiso 1 1 calc R . . O44 O 0.6833(2) 1.07381(7) -0.02795(6) 0.0665(6) Uani 1 1 d . . . O57 O 0.9905(3) 1.14866(7) 0.25751(7) 0.0765(7) Uani 1 1 d . . . C18 C 1.0221(3) 1.01115(11) 0.31752(10) 0.0600(9) Uani 1 1 d . . . H18 H 1.0346 1.0365 0.3370 0.072 Uiso 1 1 calc R . . O55 O 0.5575(2) 1.13543(7) -0.01126(8) 0.0758(7) Uani 1 1 d . . . C41 C 0.7477(3) 0.79547(10) 0.22602(10) 0.0591(9) Uani 1 1 d . . . H41 H 0.7446 0.7643 0.2369 0.071 Uiso 1 1 calc R . . C45 C 0.7162(3) 1.17120(11) 0.03154(10) 0.0617(9) Uani 1 1 d . . . H45 H 0.6887 1.2023 0.0256 0.074 Uiso 1 1 calc R . . O46 O 0.9788(2) 1.13880(7) 0.18538(6) 0.0645(6) Uani 1 1 d . . . C28 C 1.1055(3) 0.97240(11) 0.33006(10) 0.0611(9) Uani 1 1 d . . . H28 H 1.0876 0.9645 0.3592 0.073 Uiso 1 1 calc R . . C33 C 0.6326(3) 0.83788(11) -0.01953(11) 0.0670(10) Uani 1 1 d . . . H33 H 0.6875 0.8443 0.0041 0.080 Uiso 1 1 calc R . . O32 O 0.6166(3) 0.71400(8) 0.08539(7) 0.0838(7) Uani 1 1 d . . . O28 O 1.2322(2) 0.98471(8) 0.32714(8) 0.0809(7) Uani 1 1 d . . . C17 C 1.0520(4) 1.15384(12) 0.21926(11) 0.0726(11) Uani 1 1 d D . . H17 H 1.0711 1.1861 0.2152 0.087 Uiso 1 1 calc R . . C48 C 0.9480(3) 0.91823(10) 0.30200(10) 0.0565(8) Uani 1 1 d . . . H48 H 0.9238 0.9052 0.3290 0.068 Uiso 1 1 calc R . . O38 O 1.1469(2) 0.89213(8) 0.32080(8) 0.0809(7) Uani 1 1 d . . . C13 C 0.4788(3) 0.79848(11) 0.02651(11) 0.0682(10) Uani 1 1 d . . . H13 H 0.4309 0.7703 0.0293 0.082 Uiso 1 1 calc R . . C54 C 0.5332(3) 1.01175(10) -0.03625(11) 0.0604(9) Uani 1 1 d . . . H54 H 0.5567 0.9985 -0.0093 0.072 Uiso 1 1 calc R . . C56 C 0.7804(3) 1.14239(12) 0.15395(11) 0.0729(10) Uani 1 1 d . . . H56 H 0.8148 1.1253 0.1303 0.088 Uiso 1 1 calc R . . C53 C 0.4529(3) 0.87864(10) 0.01244(10) 0.0614(9) Uani 1 1 d . . . H53 H 0.5002 0.8872 0.0374 0.074 Uiso 1 1 calc R . . C43 C 0.5405(3) 0.87636(10) -0.02464(10) 0.0639(9) Uani 1 1 d . . . H43 H 0.4924 0.8713 -0.0502 0.077 Uiso 1 1 calc R . . C14 C 0.5934(3) 0.94122(11) -0.06696(10) 0.0631(9) Uani 1 1 d . . . H14 H 0.5671 0.9189 -0.0880 0.076 Uiso 1 1 calc R . . C47 C 1.0751(3) 1.07354(11) 0.27074(10) 0.0625(9) Uani 1 1 d . . . H47 H 1.1254 1.0840 0.2944 0.075 Uiso 1 1 calc R . . C16 C 0.7322(4) 1.19846(12) 0.10324(12) 0.0732(10) Uani 1 1 d . . . H16 H 0.6646 1.2171 0.0923 0.088 Uiso 1 1 calc R . . O56 O 0.6879(2) 1.17207(9) 0.13712(8) 0.0810(7) Uani 1 1 d . . . C42 C 0.5076(3) 0.78277(11) 0.10052(10) 0.0602(9) Uani 1 1 d . . . H42 H 0.4324 0.7654 0.0945 0.072 Uiso 1 1 calc R . . C35 C 0.8115(3) 1.15735(11) -0.00031(10) 0.0663(10) Uani 1 1 d . . . H35 H 0.8527 1.1295 0.0090 0.080 Uiso 1 1 calc R . . O54 O 0.5020(2) 0.97545(7) -0.06428(7) 0.0642(6) Uani 1 1 d . . . C55 C 0.6048(3) 1.13928(11) 0.03060(11) 0.0657(9) Uani 1 1 d . . . H55 H 0.6319 1.1091 0.0398 0.079 Uiso 1 1 calc R . . C12 C 0.5639(4) 0.77140(12) 0.18809(11) 0.0736(10) Uani 1 1 d . . . H12 H 0.5459 0.7592 0.2160 0.088 Uiso 1 1 calc R . . C22 C 0.5823(4) 0.73263(12) 0.15794(10) 0.0710(10) Uani 1 1 d . . . H22 H 0.5058 0.7148 0.1568 0.085 Uiso 1 1 calc R . . C11 C 0.9178(3) 0.83964(10) 0.28325(10) 0.0579(8) Uani 1 1 d . . . H11 H 0.9698 0.8358 0.3081 0.069 Uiso 1 1 calc R . . C32 C 0.6095(3) 0.75049(10) 0.11473(10) 0.0612(9) Uani 1 1 d . . . H32 H 0.6885 0.7668 0.1151 0.073 Uiso 1 1 calc R . . O23 O 0.6462(3) 0.75749(8) -0.00767(8) 0.0866(8) Uani 1 1 d . . . C25 C 0.7542(4) 1.14950(12) -0.04260(11) 0.0739(11) Uani 1 1 d D . . H25 H 0.7253 1.1789 -0.0533 0.089 Uiso 1 1 calc R . . C44 C 0.6452(3) 1.03649(11) -0.05414(10) 0.0598(9) Uani 1 1 d . . . H44 H 0.6252 1.0480 -0.0821 0.072 Uiso 1 1 calc R . . C36 C 0.9361(4) 1.20262(11) 0.13992(10) 0.0640(9) Uani 1 1 d . . . H36 H 0.9807 1.1852 0.1186 0.077 Uiso 1 1 calc R . . C23 C 0.5629(4) 0.79450(11) -0.01150(11) 0.0695(10) Uani 1 1 d . . . H23 H 0.5105 0.7887 -0.0359 0.083 Uiso 1 1 calc R . . C15 C 0.6438(4) 1.11786(12) -0.03994(12) 0.0722(10) Uani 1 1 d . . . H15 H 0.6049 1.1160 -0.0676 0.087 Uiso 1 1 calc R . . O27 O 1.2325(3) 1.13169(11) 0.18126(9) 0.1122(10) Uani 1 1 d D . . C27 C 1.1707(4) 1.12744(13) 0.21953(12) 0.0811(11) Uani 1 1 d D . . H27 H 1.2239 1.1407 0.2412 0.097 Uiso 1 1 calc R . . O31 O 0.9207(3) 0.77334(8) 0.18322(8) 0.0918(8) Uani 1 1 d . . . C58 C 0.8680(3) 0.95923(11) 0.29308(10) 0.0597(9) Uani 1 1 d . . . H58 H 0.8790 0.9688 0.2639 0.072 Uiso 1 1 calc R . . O52 O 0.4623(2) 0.79778(9) 0.17429(8) 0.0783(7) Uani 1 1 d . . . O35 O 0.9000(3) 1.19242(9) -0.00440(8) 0.0973(8) Uani 1 1 d D . . O37 O 1.2671(3) 1.05694(11) 0.23560(9) 0.1008(9) Uani 1 1 d D . . C37 C 1.1495(3) 1.07743(13) 0.23093(11) 0.0715(10) Uani 1 1 d . . . H37 H 1.1048 1.0624 0.2081 0.086 Uiso 1 1 calc R . . C34 C 0.7514(4) 1.00394(12) -0.05712(11) 0.0689(10) Uani 1 1 d . . . H34 H 0.7778 0.9951 -0.0289 0.083 Uiso 1 1 calc R . . C46 C 0.8848(3) 1.17009(11) 0.17215(10) 0.0633(9) Uani 1 1 d . . . H46 H 0.8546 1.1873 0.1964 0.076 Uiso 1 1 calc R . . O25 O 0.8441(3) 1.13305(9) -0.07003(8) 0.1022(9) Uani 1 1 d D . . C62 C 0.3601(4) 0.84406(14) 0.12454(13) 0.0976(13) Uani 1 1 d . . . H62A H 0.3553 0.8502 0.0948 0.117 Uiso 1 1 calc R . . H62B H 0.2903 0.8250 0.1321 0.117 Uiso 1 1 calc R . . C26 C 0.8341(4) 1.22926(12) 0.11901(11) 0.0733(11) Uani 1 1 d . . . H26 H 0.7989 1.2504 0.1395 0.088 Uiso 1 1 calc R . . C52 C 0.4794(3) 0.81884(12) 0.13392(11) 0.0711(10) Uani 1 1 d . . . H52 H 0.5479 0.8406 0.1354 0.085 Uiso 1 1 calc R . . C63 C 0.3484(4) 0.91144(12) 0.00733(13) 0.0834(11) Uani 1 1 d . . . H63A H 0.2938 0.9097 0.0314 0.100 Uiso 1 1 calc R . . H63B H 0.3802 0.9422 0.0054 0.100 Uiso 1 1 calc R . . C144 C 1.2714(4) 1.01484(14) 0.35931(14) 0.1101(15) Uani 1 1 d . . . H14A H 1.2315 1.0437 0.3558 0.165 Uiso 1 1 calc R . . H14B H 1.3593 1.0188 0.3578 0.165 Uiso 1 1 calc R . . H14C H 1.2497 1.0024 0.3861 0.165 Uiso 1 1 calc R . . C178 C 1.2655(4) 0.88381(16) 0.30366(18) 0.1253(17) Uani 1 1 d . . . H17A H 1.2611 0.8852 0.2737 0.188 Uiso 1 1 calc R . . H17B H 1.2934 0.8542 0.3121 0.188 Uiso 1 1 calc R . . H17C H 1.3224 0.9064 0.3136 0.188 Uiso 1 1 calc R . . O61 O 0.5791(2) 0.77474(8) 0.29365(7) 0.0765(7) Uani 1 1 d . . . C61 C 0.5829(3) 0.81985(11) 0.27856(11) 0.0643(9) Uani 1 1 d . . . H61A H 0.5675 0.8410 0.3013 0.077 Uiso 1 1 calc R . . H61B H 0.5194 0.8242 0.2575 0.077 Uiso 1 1 calc R . . O65 O 0.4691(3) 1.19982(10) 0.04808(12) 0.1243(11) Uani 1 1 d . . . O66 O 0.6787(4) 1.12943(15) 0.21811(13) 0.1522(14) Uani 1 1 d D . . C82 C 0.7407(5) 0.70546(16) 0.07173(14) 0.1288(19) Uani 1 1 d . . . H82A H 0.7721 0.7318 0.0575 0.193 Uiso 1 1 calc R . . H82B H 0.7413 0.6800 0.0530 0.193 Uiso 1 1 calc R . . H82C H 0.7918 0.6989 0.0955 0.193 Uiso 1 1 calc R . . C87 C 1.2788(5) 1.01381(18) 0.21751(16) 0.1290(18) Uani 1 1 d D . . H87A H 1.2673 0.9909 0.2386 0.193 Uiso 1 1 calc R . . H87B H 1.3596 1.0107 0.2054 0.193 Uiso 1 1 calc R . . H87C H 1.2174 1.0102 0.1961 0.193 Uiso 1 1 calc R . . C74 C 0.8686(5) 0.91935(18) -0.11742(14) 0.1258(18) Uani 1 1 d D . . H74A H 0.8150 0.9001 -0.1335 0.189 Uiso 1 1 calc R . . H74B H 0.9446 0.9036 -0.1118 0.189 Uiso 1 1 calc R . . H74C H 0.8857 0.9466 -0.1329 0.189 Uiso 1 1 calc R . . C72 C 0.6552(6) 0.65688(16) 0.16999(18) 0.165(3) Uani 1 1 d . . . H72A H 0.5841 0.6495 0.1866 0.248 Uiso 1 1 calc R . . H72B H 0.7256 0.6405 0.1803 0.248 Uiso 1 1 calc R . . H72C H 0.6401 0.6487 0.1414 0.248 Uiso 1 1 calc R . . C65 C 0.4985(4) 1.15384(13) 0.05764(14) 0.0919(12) Uani 1 1 d . . . H65A H 0.4275 1.1346 0.0524 0.110 Uiso 1 1 calc R . . H65B H 0.5208 1.1511 0.0869 0.110 Uiso 1 1 calc R . . C88 C 1.1289(4) 1.24181(15) 0.13704(13) 0.1053(14) Uani 1 1 d . . . H88A H 1.1674 1.2136 0.1294 0.158 Uiso 1 1 calc R . . H88B H 1.1845 1.2592 0.1541 0.158 Uiso 1 1 calc R . . H88C H 1.1091 1.2587 0.1122 0.158 Uiso 1 1 calc R . . C66 C 0.7197(5) 1.10823(17) 0.18253(17) 0.1211(17) Uani 1 1 d D . . H66A H 0.6506 1.0941 0.1682 0.145 Uiso 1 1 calc R . . H66B H 0.7785 1.0846 0.1899 0.145 Uiso 1 1 calc R . . O62 O 0.3535(4) 0.88460(13) 0.14643(19) 0.1809(19) Uani 1 1 d . . . C98 C 0.5353(5) 0.9793(2) 0.2941(3) 0.196(3) Uani 1 1 d . . . H98A H 0.4994 0.9599 0.2732 0.293 Uiso 1 1 calc R . . H98B H 0.4942 1.0083 0.2938 0.293 Uiso 1 1 calc R . . H98C H 0.5261 0.9656 0.3212 0.293 Uiso 1 1 calc R . . C91 C 0.4675(4) 0.76366(15) 0.31389(14) 0.1085(15) Uani 1 1 d . . . H91A H 0.4557 0.7834 0.3375 0.163 Uiso 1 1 calc R . . H91B H 0.4706 0.7327 0.3233 0.163 Uiso 1 1 calc R . . H91C H 0.3999 0.7673 0.2947 0.163 Uiso 1 1 calc R . . C81 C 0.9614(4) 0.78971(16) 0.14434(13) 0.1159(16) Uani 1 1 d . . . H81A H 0.8928 0.8025 0.1294 0.174 Uiso 1 1 calc R . . H81B H 0.9962 0.7651 0.1284 0.174 Uiso 1 1 calc R . . H81C H 1.0232 0.8127 0.1486 0.174 Uiso 1 1 calc R . . C71 C 1.1697(4) 0.78289(16) 0.23833(16) 0.1223(17) Uani 1 1 d . . . H71A H 1.1848 0.7737 0.2667 0.183 Uiso 1 1 calc R . . H71B H 1.2460 0.7923 0.2257 0.183 Uiso 1 1 calc R . . H71C H 1.1359 0.7578 0.2229 0.183 Uiso 1 1 calc R . . C94 C 0.2812(4) 1.08940(15) -0.06249(18) 0.1309(19) Uani 1 1 d . . . H94A H 0.2117 1.0698 -0.0576 0.196 Uiso 1 1 calc R . . H94B H 0.2681 1.1064 -0.0877 0.196 Uiso 1 1 calc R . . H94C H 0.2905 1.1100 -0.0394 0.196 Uiso 1 1 calc R . . C73 C 0.6101(5) 0.71708(13) -0.02727(16) 0.1312(19) Uani 1 1 d . . . H73A H 0.5301 0.7082 -0.0172 0.197 Uiso 1 1 calc R . . H73B H 0.6690 0.6936 -0.0211 0.197 Uiso 1 1 calc R . . H73C H 0.6066 0.7217 -0.0570 0.197 Uiso 1 1 calc R . . C97 C 0.9677(6) 1.16504(15) 0.35055(14) 0.136(2) Uani 1 1 d . . . H97A H 1.0108 1.1787 0.3275 0.204 Uiso 1 1 calc R . . H97B H 1.0135 1.1700 0.3759 0.204 Uiso 1 1 calc R . . H97C H 0.8873 1.1785 0.3531 0.204 Uiso 1 1 calc R . . C76 C 0.8397(7) 1.29750(18) 0.0793(2) 0.210(3) Uani 1 1 d D . . H76A H 0.7519 1.2974 0.0837 0.315 Uiso 1 1 calc R . . H76B H 0.8571 1.3069 0.0512 0.315 Uiso 1 1 calc R . . H76C H 0.8778 1.3183 0.0986 0.315 Uiso 1 1 calc R . . C85 C 1.0198(5) 1.1834(2) 0.00842(18) 0.143(2) Uani 1 1 d D . . H85A H 1.0185 1.1706 0.0361 0.214 Uiso 1 1 calc R . . H85B H 1.0666 1.2111 0.0087 0.214 Uiso 1 1 calc R . . H85C H 1.0573 1.1622 -0.0106 0.214 Uiso 1 1 calc R . . C93 C 0.1691(5) 0.9240(2) -0.0332(2) 0.174(3) Uani 1 1 d . . . H93A H 0.1278 0.9141 -0.0582 0.262 Uiso 1 1 calc R . . H93B H 0.1844 0.9561 -0.0348 0.262 Uiso 1 1 calc R . . H93C H 0.1181 0.9176 -0.0093 0.262 Uiso 1 1 calc R . . C84 C 0.9577(4) 1.03271(18) -0.05422(19) 0.137(2) Uani 1 1 d . . . H84A H 0.9387 1.0553 -0.0335 0.206 Uiso 1 1 calc R . . H84B H 1.0236 1.0434 -0.0717 0.206 Uiso 1 1 calc R . . H84C H 0.9826 1.0051 -0.0406 0.206 Uiso 1 1 calc R . . C83 C 0.8341(5) 0.82878(19) -0.0492(2) 0.165(3) Uani 1 1 d . . . H83A H 0.8644 0.8551 -0.0347 0.247 Uiso 1 1 calc R . . H83B H 0.8768 0.8256 -0.0753 0.247 Uiso 1 1 calc R . . H83C H 0.8480 0.8022 -0.0324 0.247 Uiso 1 1 calc R . . C95 C 0.3611(6) 1.2126(2) 0.0587(3) 0.218(4) Uani 1 1 d . . . H95A H 0.3503 1.2081 0.0883 0.327 Uiso 1 1 calc R . . H95B H 0.3007 1.1952 0.0437 0.327 Uiso 1 1 calc R . . H95C H 0.3510 1.2443 0.0522 0.327 Uiso 1 1 calc R . . C75 C 0.8375(8) 1.1454(2) -0.11024(14) 0.209(4) Uani 1 1 d D . . H75A H 0.8328 1.1779 -0.1121 0.314 Uiso 1 1 calc R . . H75B H 0.7653 1.1322 -0.1227 0.314 Uiso 1 1 calc R . . H75C H 0.9099 1.1349 -0.1247 0.314 Uiso 1 1 calc R . . C77 C 1.3459(5) 1.1539(2) 0.18218(19) 0.170(3) Uani 1 1 d . . . H77A H 1.3326 1.1861 0.1838 0.255 Uiso 1 1 calc R . . H77B H 1.3913 1.1469 0.1572 0.255 Uiso 1 1 calc R . . H77C H 1.3920 1.1440 0.2062 0.255 Uiso 1 1 calc R . . C96 C 0.6100(6) 1.0981(3) 0.2443(2) 0.234(4) Uani 1 1 d . . . H96A H 0.5486 1.0828 0.2278 0.351 Uiso 1 1 calc R . . H96B H 0.5704 1.1146 0.2665 0.351 Uiso 1 1 calc R . . H96C H 0.6656 1.0760 0.2561 0.351 Uiso 1 1 calc R . . C103 C 1.1057(12) 0.9876(3) 0.0771(3) 0.230(4) Uani 1 1 d D . . H103 H 1.0884 0.9580 0.0686 0.276 Uiso 1 1 calc R . . C107 C 0.8805(9) 1.0081(4) 0.0720(2) 0.200(4) Uani 1 1 d . . . H107 H 0.8313 1.0297 0.0588 0.241 Uiso 1 1 calc R . . C108 C 0.8275(10) 0.9695(4) 0.0833(3) 0.211(4) Uani 1 1 d D . . C102 C 1.2299(10) 0.9993(4) 0.0884(3) 0.242(5) Uani 1 1 d D . . H102 H 1.2899 0.9768 0.0913 0.291 Uiso 1 1 calc R . . C106 C 1.1659(11) 1.0739(3) 0.0974(3) 0.193(3) Uani 1 1 d D . . H106 H 1.1852 1.1035 0.1052 0.231 Uiso 1 1 calc R . . C101 C 1.2578(9) 1.0422(3) 0.0947(2) 0.152(2) Uani 1 1 d D . . N1 N 1.4844(9) 1.0579(3) 0.1074(3) 0.249(4) Uani 1 1 d . . . C110 C 0.6219(9) 0.9442(3) 0.1085(3) 0.227(4) Uani 1 1 d D . . H11A H 0.6138 0.9120 0.1023 0.272 Uiso 1 1 calc R . . H11B H 0.5396 0.9571 0.1065 0.272 Uiso 1 1 calc R . . O O 0.9183(12) 0.9005(2) 0.0948(5) 0.456(10) Uani 1 1 d . . . C109 C 0.6938(9) 0.9639(4) 0.0748(3) 0.254(5) Uani 1 1 d D . . H10A H 0.6594 0.9935 0.0682 0.305 Uiso 1 1 calc R . . H10B H 0.6843 0.9449 0.0502 0.305 Uiso 1 1 calc R . . C114 C 0.8848(11) 0.9347(4) 0.1149(7) 0.341(12) Uani 1 1 d D . . C111 C 0.6596(15) 0.9475(6) 0.1542(4) 0.420(14) Uani 1 1 d D . . H11C H 0.5905 0.9604 0.1695 0.504 Uiso 1 1 calc R . . H11D H 0.6711 0.9168 0.1646 0.504 Uiso 1 1 calc R . . C113 C 0.847(2) 0.9361(4) 0.1617(4) 0.473(19) Uani 1 1 d D . . H11E H 0.8046 0.9083 0.1696 0.568 Uiso 1 1 calc R . . H11F H 0.9184 0.9400 0.1795 0.568 Uiso 1 1 calc R . . C112 C 0.768(2) 0.9731(6) 0.1652(5) 0.84(4) Uani 1 1 d D . . H11G H 0.7862 0.9970 0.1453 1.006 Uiso 1 1 calc R . . H11H H 0.7642 0.9853 0.1934 1.006 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C105 0.167(8) 0.164(9) 0.212(7) 0.012(6) -0.005(7) 0.014(7) C104 0.227(10) 0.120(6) 0.138(5) -0.017(4) 0.007(6) -0.013(7) C100 0.160(8) 0.146(7) 0.284(11) 0.059(6) -0.017(9) -0.038(7) C92 0.409(16) 0.160(7) 0.369(13) -0.079(7) 0.259(13) 0.003(9) C67 0.107(3) 0.073(2) 0.080(3) 0.007(2) 0.019(3) 0.008(2) O63 0.094(2) 0.108(2) 0.131(2) 0.0008(19) -0.032(2) 0.0204(19) C64 0.075(3) 0.062(2) 0.090(3) -0.002(2) 0.001(2) 0.001(2) O68 0.066(2) 0.120(2) 0.173(3) 0.008(2) -0.003(2) 0.0065(19) O22 0.141(3) 0.0720(18) 0.0882(18) 0.0019(14) -0.0384(19) 0.0006(18) O24 0.091(2) 0.0916(18) 0.0968(19) -0.0023(15) 0.0164(17) 0.0316(17) O34 0.0705(19) 0.109(2) 0.108(2) -0.0131(17) 0.0141(18) -0.0129(17) O33 0.138(3) 0.0772(17) 0.095(2) 0.0023(15) 0.034(2) 0.0271(19) C68 0.064(3) 0.065(2) 0.111(3) -0.013(2) -0.005(2) 0.007(2) O26 0.148(3) 0.0684(16) 0.0841(18) 0.0162(14) -0.0101(19) -0.0067(18) O67 0.177(3) 0.0814(19) 0.0614(16) 0.0018(14) 0.011(2) 0.007(2) O21 0.0616(17) 0.0784(16) 0.110(2) -0.0021(14) 0.0143(15) -0.0020(15) O64 0.0764(18) 0.0776(16) 0.110(2) 0.0020(15) -0.0163(16) 0.0147(15) O53 0.0616(15) 0.0582(14) 0.0951(17) 0.0030(12) -0.0155(13) -0.0029(13) O58 0.0668(16) 0.0552(13) 0.0682(14) -0.0091(11) 0.0063(13) -0.0085(12) O45 0.0707(16) 0.0687(14) 0.0617(15) -0.0054(12) -0.0080(13) 0.0150(13) O42 0.0642(15) 0.0632(13) 0.0617(14) -0.0007(11) -0.0136(13) -0.0063(12) O48 0.0665(15) 0.0494(13) 0.0581(13) 0.0002(10) -0.0005(11) -0.0030(11) O43 0.0668(15) 0.0538(13) 0.0638(14) -0.0038(11) -0.0111(12) 0.0025(12) O36 0.108(2) 0.0645(14) 0.0633(15) -0.0067(12) 0.0022(16) -0.0207(15) C51 0.065(2) 0.0514(18) 0.0466(19) 0.0018(16) -0.0017(18) -0.0043(17) C57 0.081(3) 0.063(2) 0.057(2) 0.0005(17) -0.001(2) -0.002(2) C21 0.070(3) 0.052(2) 0.079(2) -0.0013(18) 0.010(2) 0.0009(19) O47 0.0810(17) 0.0571(13) 0.0535(13) -0.0027(11) 0.0038(12) -0.0125(13) O41 0.0935(18) 0.0829(15) 0.0481(13) 0.0039(12) -0.0088(14) -0.0319(15) C38 0.059(2) 0.057(2) 0.064(2) -0.0009(17) 0.0000(18) -0.0008(18) O51 0.0575(14) 0.0587(12) 0.0533(13) -0.0005(10) -0.0015(12) -0.0067(12) C24 0.070(3) 0.068(2) 0.062(2) 0.0022(19) 0.000(2) 0.007(2) C31 0.085(3) 0.0479(19) 0.062(2) -0.0090(17) 0.011(2) -0.0047(19) O44 0.0778(16) 0.0563(13) 0.0656(14) -0.0004(12) -0.0188(13) 0.0013(12) O57 0.118(2) 0.0557(14) 0.0558(14) 0.0053(11) -0.0026(15) -0.0111(14) C18 0.060(2) 0.061(2) 0.059(2) -0.0056(17) 0.0042(19) -0.0132(19) O55 0.0704(17) 0.0660(14) 0.0911(19) -0.0020(13) -0.0223(16) 0.0050(13) C41 0.073(2) 0.0497(19) 0.055(2) 0.0000(16) 0.0038(19) -0.0075(18) C45 0.065(2) 0.0540(19) 0.067(2) 0.0068(17) -0.012(2) 0.0018(19) O46 0.0789(16) 0.0599(13) 0.0548(14) -0.0002(11) -0.0108(13) -0.0074(13) C28 0.059(2) 0.065(2) 0.059(2) 0.0007(17) -0.0035(18) -0.0105(19) C33 0.081(3) 0.059(2) 0.061(2) -0.0008(17) 0.003(2) 0.016(2) O32 0.114(2) 0.0676(15) 0.0696(15) -0.0131(13) -0.0082(16) 0.0111(16) O28 0.0586(17) 0.0895(17) 0.0945(19) -0.0143(15) -0.0085(14) -0.0161(14) C17 0.100(3) 0.067(2) 0.051(2) 0.0089(18) -0.006(2) -0.023(2) C48 0.060(2) 0.0515(19) 0.058(2) -0.0049(16) 0.0010(17) -0.0026(18) O38 0.0684(18) 0.0675(15) 0.1069(18) -0.0018(14) -0.0137(16) 0.0080(13) C13 0.071(2) 0.051(2) 0.083(3) -0.0018(19) -0.017(2) 0.0014(19) C54 0.057(2) 0.055(2) 0.070(2) 0.0005(18) -0.0038(19) 0.0006(19) C56 0.069(3) 0.076(2) 0.074(2) 0.011(2) -0.004(2) -0.010(2) C53 0.063(2) 0.0498(19) 0.071(2) -0.0059(17) -0.010(2) 0.0057(19) C43 0.080(3) 0.051(2) 0.060(2) -0.0036(16) -0.008(2) 0.006(2) C14 0.074(3) 0.061(2) 0.055(2) -0.0023(17) -0.006(2) 0.010(2) C47 0.068(2) 0.059(2) 0.060(2) 0.0031(16) -0.0067(19) -0.019(2) C16 0.084(3) 0.067(2) 0.069(2) -0.001(2) -0.002(2) 0.019(2) O56 0.0743(17) 0.0931(17) 0.0756(16) 0.0052(15) 0.0022(14) 0.0095(16) C42 0.057(2) 0.062(2) 0.062(2) -0.0045(18) -0.0037(18) -0.0072(19) C35 0.075(3) 0.063(2) 0.061(2) 0.0066(17) -0.007(2) -0.008(2) O54 0.0614(15) 0.0569(13) 0.0742(15) -0.0050(12) -0.0114(12) 0.0043(13) C55 0.063(2) 0.055(2) 0.079(3) 0.0069(18) 0.000(2) 0.0033(19) C12 0.088(3) 0.073(2) 0.059(2) -0.002(2) -0.002(2) -0.029(2) C22 0.081(3) 0.070(2) 0.062(2) -0.003(2) -0.013(2) -0.018(2) C11 0.056(2) 0.055(2) 0.063(2) 0.0026(17) -0.0065(18) -0.0042(17) C32 0.070(2) 0.0543(19) 0.060(2) -0.0066(17) -0.0064(19) -0.0021(19) O23 0.114(2) 0.0591(15) 0.0866(17) -0.0078(13) -0.0137(16) 0.0245(15) C25 0.092(3) 0.067(2) 0.063(2) 0.0126(19) -0.010(2) -0.009(2) C44 0.064(2) 0.062(2) 0.054(2) 0.0011(17) -0.0106(18) 0.003(2) C36 0.089(3) 0.0522(19) 0.0503(19) -0.0044(17) -0.002(2) -0.005(2) C23 0.090(3) 0.056(2) 0.062(2) -0.0065(17) -0.019(2) 0.018(2) C15 0.088(3) 0.060(2) 0.069(2) 0.0098(19) -0.023(2) -0.003(2) O27 0.095(2) 0.148(3) 0.094(2) 0.0387(19) 0.0082(18) -0.034(2) C27 0.084(3) 0.094(3) 0.066(3) 0.014(2) -0.013(2) -0.028(3) O31 0.116(2) 0.0767(16) 0.0832(18) -0.0222(15) 0.0342(17) -0.0134(16) C58 0.053(2) 0.063(2) 0.064(2) -0.0061(18) -0.0021(18) -0.0015(18) O52 0.0779(18) 0.0881(17) 0.0690(16) -0.0123(14) 0.0112(14) -0.0154(16) O35 0.090(2) 0.102(2) 0.099(2) 0.0068(15) 0.0025(17) -0.0392(19) O37 0.0604(18) 0.129(2) 0.113(2) 0.024(2) 0.0069(17) 0.0027(18) C37 0.060(3) 0.087(3) 0.068(2) 0.011(2) -0.001(2) -0.015(2) C34 0.065(3) 0.077(2) 0.064(2) 0.002(2) -0.002(2) 0.003(2) C46 0.079(3) 0.057(2) 0.053(2) -0.0053(17) 0.004(2) 0.001(2) O25 0.130(3) 0.113(2) 0.0635(17) 0.0108(15) 0.0182(18) -0.006(2) C62 0.096(3) 0.097(3) 0.100(3) -0.027(3) 0.011(3) 0.019(3) C26 0.111(3) 0.054(2) 0.055(2) -0.0027(19) 0.003(2) 0.008(2) C52 0.070(3) 0.070(2) 0.073(2) -0.014(2) 0.007(2) -0.004(2) C63 0.082(3) 0.069(2) 0.099(3) 0.002(2) -0.007(3) 0.007(2) C144 0.092(3) 0.105(3) 0.133(4) -0.021(3) -0.037(3) -0.024(3) C178 0.065(3) 0.111(3) 0.200(5) -0.019(3) -0.001(3) 0.019(3) O61 0.0666(16) 0.0760(16) 0.0868(16) 0.0140(13) 0.0127(14) -0.0045(14) C61 0.066(2) 0.061(2) 0.066(2) -0.0056(18) -0.0028(19) 0.0044(19) O65 0.088(2) 0.082(2) 0.203(3) -0.004(2) 0.012(2) 0.0282(18) O66 0.122(3) 0.210(4) 0.124(3) 0.049(3) 0.015(3) -0.033(3) C82 0.147(5) 0.139(4) 0.101(3) -0.016(3) -0.001(3) 0.086(4) C87 0.116(4) 0.141(4) 0.130(4) 0.014(4) 0.024(3) 0.043(4) C74 0.106(4) 0.158(5) 0.113(4) -0.030(3) 0.020(3) 0.032(4) C72 0.213(7) 0.082(3) 0.200(6) 0.048(3) -0.078(5) 0.001(4) C65 0.066(3) 0.078(3) 0.132(4) 0.008(2) 0.006(3) 0.000(2) C88 0.107(4) 0.120(3) 0.089(3) -0.007(3) 0.010(3) -0.040(3) C66 0.117(4) 0.144(4) 0.103(4) 0.031(4) -0.014(3) -0.044(4) O62 0.118(3) 0.122(3) 0.303(5) -0.085(4) 0.050(3) 0.013(2) C98 0.060(4) 0.193(6) 0.334(10) 0.024(7) -0.003(5) 0.013(4) C91 0.076(3) 0.120(3) 0.129(4) 0.027(3) 0.033(3) -0.009(3) C81 0.123(4) 0.141(4) 0.084(3) -0.018(3) 0.044(3) -0.015(3) C71 0.070(3) 0.128(4) 0.169(5) -0.003(3) 0.014(3) 0.032(3) C94 0.079(3) 0.092(3) 0.222(6) 0.017(3) -0.017(4) 0.024(3) C73 0.149(5) 0.069(3) 0.175(5) -0.046(3) -0.030(4) 0.015(3) C97 0.230(6) 0.083(3) 0.095(3) -0.015(3) 0.017(4) -0.017(4) C76 0.231(8) 0.101(4) 0.298(8) 0.107(5) 0.028(7) 0.030(5) C85 0.089(4) 0.192(6) 0.148(5) -0.026(4) -0.001(4) -0.046(4) C93 0.093(4) 0.160(5) 0.270(8) 0.018(5) -0.065(5) 0.048(4) C84 0.065(3) 0.130(4) 0.217(6) -0.014(4) -0.024(4) -0.011(3) C83 0.117(5) 0.142(4) 0.235(7) 0.062(4) 0.072(5) 0.075(4) C95 0.129(5) 0.159(6) 0.365(11) 0.110(6) 0.086(7) 0.071(5) C75 0.359(11) 0.205(6) 0.063(3) 0.023(3) 0.055(5) 0.053(7) C77 0.095(4) 0.234(7) 0.182(6) 0.072(5) 0.023(4) -0.058(4) C96 0.137(5) 0.357(11) 0.207(7) 0.157(7) 0.016(5) -0.074(7) C103 0.249(11) 0.137(6) 0.303(11) -0.096(7) 0.050(10) -0.010(8) C107 0.161(8) 0.272(12) 0.168(7) 0.029(7) -0.048(6) -0.049(8) C108 0.212(10) 0.254(11) 0.167(7) -0.040(7) -0.033(7) -0.122(9) C102 0.176(8) 0.196(10) 0.355(13) -0.101(9) 0.026(9) -0.050(7) C106 0.206(9) 0.123(6) 0.249(9) 0.007(6) -0.004(8) 0.014(8) C101 0.159(8) 0.119(5) 0.178(6) -0.002(5) 0.005(5) -0.039(6) N1 0.220(9) 0.190(7) 0.336(10) 0.079(6) -0.045(9) -0.059(7) C110 0.253(10) 0.218(8) 0.210(9) 0.020(7) -0.041(8) -0.098(8) O 0.355(12) 0.153(6) 0.86(3) 0.004(11) 0.075(15) -0.030(8) C109 0.229(10) 0.316(12) 0.216(9) 0.043(8) -0.045(8) -0.146(10) C114 0.188(9) 0.178(11) 0.66(3) 0.213(18) -0.075(16) -0.033(9) C111 0.49(2) 0.56(3) 0.209(12) -0.205(14) 0.148(13) -0.38(2) C113 0.95(5) 0.159(9) 0.307(15) 0.095(11) -0.42(3) -0.074(18) C112 1.97(14) 0.35(2) 0.195(13) -0.078(15) -0.11(4) 0.14(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C105 C104 1.362(9) . ? C105 C106 1.383(9) . ? C105 H105 0.9300 . ? C104 C103 1.395(9) . ? C104 C107 1.455(10) . ? C100 N1 1.135(9) . ? C100 C101 1.393(9) . ? C92 O62 1.209(8) . ? C92 H92A 0.9600 . ? C92 H92B 0.9600 . ? C92 H92C 0.9600 . ? C67 O67 1.406(4) . ? C67 C57 1.506(5) . ? C67 H67A 0.9700 . ? C67 H67B 0.9700 . ? O63 C63 1.400(4) . ? O63 C93 1.422(5) . ? C64 O64 1.393(4) . ? C64 C54 1.484(5) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? O68 C68 1.403(4) . ? O68 C98 1.412(6) . ? O22 C22 1.415(4) . ? O22 C72 1.416(5) . ? O24 C74 1.372(4) . ? O24 C24 1.409(4) . ? O34 C84 1.405(5) . ? O34 C34 1.428(4) . ? O33 C33 1.423(4) . ? O33 C83 1.443(6) . ? C68 C58 1.514(5) . ? C68 H68A 0.9700 . ? C68 H68B 0.9700 . ? O26 C76 1.366(5) . ? O26 C26 1.415(4) . ? O67 C97 1.424(4) . ? O21 C21 1.408(4) . ? O21 C71 1.411(4) . ? O64 C94 1.423(5) . ? O53 C13 1.420(4) . ? O53 C53 1.436(3) . ? O58 C18 1.410(4) . ? O58 C58 1.438(4) . ? O45 C16 1.400(4) . ? O45 C45 1.428(4) . ? O42 C13 1.410(4) . ? O42 C42 1.429(3) . ? O48 C11 1.413(3) . ? O48 C48 1.432(3) . ? O43 C14 1.404(4) . ? O43 C43 1.446(4) . ? O36 C88 1.409(4) . ? O36 C36 1.419(4) . ? C51 O51 1.429(3) . ? C51 C41 1.512(4) . ? C51 C61 1.519(5) . ? C51 H51 0.9800 . ? C57 O57 1.446(4) . ? C57 C47 1.515(5) . ? C57 H57 0.9800 . ? C21 C11 1.515(4) . ? C21 C31 1.518(5) . ? C21 H21 0.9800 . ? O47 C18 1.418(4) . ? O47 C47 1.430(3) . ? O41 C12 1.413(4) . ? O41 C41 1.424(4) . ? C38 O38 1.428(4) . ? C38 C28 1.509(4) . ? C38 C48 1.528(4) . ? C38 H38 0.9800 . ? O51 C11 1.417(4) . ? C24 C34 1.503(5) . ? C24 C14 1.529(5) . ? C24 H24 0.9800 . ? C31 O31 1.420(4) . ? C31 C41 1.519(4) . ? C31 H31 0.9800 . ? O44 C15 1.417(4) . ? O44 C44 1.440(4) . ? O57 C17 1.400(4) . ? C18 C28 1.508(4) . ? C18 H18 0.9800 . ? O55 C15 1.406(4) . ? O55 C55 1.436(4) . ? C41 H41 0.9800 . ? C45 C35 1.505(5) . ? C45 C55 1.528(5) . ? C45 H45 0.9800 . ? O46 C17 1.412(4) . ? O46 C46 1.435(4) . ? C28 O28 1.421(4) . ? C28 H28 0.9800 . ? C33 C23 1.504(5) . ? C33 C43 1.516(4) . ? C33 H33 0.9800 . ? O32 C32 1.427(4) . ? O32 C82 1.434(5) . ? O28 C144 1.422(4) . ? C17 C27 1.501(5) . ? C17 H17 0.9800 . ? C48 C58 1.512(4) . ? C48 H48 0.9800 . ? O38 C178 1.416(5) . ? C13 C23 1.522(5) . ? C13 H13 0.9800 . ? C54 O54 1.434(4) . ? C54 C44 1.525(4) . ? C54 H54 0.9800 . ? C56 O56 1.432(4) . ? C56 C66 1.508(5) . ? C56 C46 1.509(5) . ? C56 H56 0.9800 . ? C53 C63 1.495(5) . ? C53 C43 1.519(4) . ? C53 H53 0.9800 . ? C43 H43 0.9800 . ? C14 O54 1.414(4) . ? C14 H14 0.9800 . ? C47 C37 1.509(4) . ? C47 H47 0.9800 . ? C16 O56 1.415(4) . ? C16 C26 1.513(5) . ? C16 H16 0.9800 . ? C42 C32 1.525(4) . ? C42 C52 1.535(4) . ? C42 H42 0.9800 . ? C35 O35 1.413(4) . ? C35 C25 1.504(5) . ? C35 H35 0.9800 . ? C55 C65 1.501(5) . ? C55 H55 0.9800 . ? C12 O52 1.416(4) . ? C12 C22 1.506(5) . ? C12 H12 0.9800 . ? C22 C32 1.506(4) . ? C22 H22 0.9800 . ? C11 H11 0.9800 . ? C32 H32 0.9800 . ? O23 C73 1.399(4) . ? O23 C23 1.418(4) . ? C25 O25 1.395(4) . ? C25 C15 1.517(5) . ? C25 H25 0.9800 . ? C44 C34 1.499(5) . ? C44 H44 0.9800 . ? C36 C26 1.509(5) . ? C36 C46 1.511(4) . ? C36 H36 0.9800 . ? C23 H23 0.9800 . ? C15 H15 0.9800 . ? O27 C77 1.390(5) . ? O27 C27 1.399(4) . ? C27 C37 1.533(5) . ? C27 H27 0.9800 . ? O31 C81 1.403(4) . ? C58 H58 0.9800 . ? O52 C52 1.443(4) . ? O35 C85 1.385(5) . ? O37 C87 1.400(5) . ? O37 C37 1.417(4) . ? C37 H37 0.9800 . ? C34 H34 0.9800 . ? C46 H46 0.9800 . ? O25 C75 1.337(5) . ? C62 O62 1.384(5) . ? C62 C52 1.518(5) . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? C26 H26 0.9800 . ? C52 H52 0.9800 . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C144 H14A 0.9600 . ? C144 H14B 0.9600 . ? C144 H14C 0.9600 . ? C178 H17A 0.9600 . ? C178 H17B 0.9600 . ? C178 H17C 0.9600 . ? O61 C91 1.408(4) . ? O61 C61 1.412(4) . ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? O65 C95 1.273(6) . ? O65 C65 1.423(4) . ? O66 C66 1.370(6) . ? O66 C96 1.451(6) . ? C82 H82A 0.9600 . ? C82 H82B 0.9600 . ? C82 H82C 0.9600 . ? C87 H87A 0.9600 . ? C87 H87B 0.9600 . ? C87 H87C 0.9600 . ? C74 H74A 0.9600 . ? C74 H74B 0.9600 . ? C74 H74C 0.9600 . ? C72 H72A 0.9600 . ? C72 H72B 0.9600 . ? C72 H72C 0.9600 . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C88 H88A 0.9600 . ? C88 H88B 0.9600 . ? C88 H88C 0.9600 . ? C66 H66A 0.9700 . ? C66 H66B 0.9700 . ? C98 H98A 0.9600 . ? C98 H98B 0.9600 . ? C98 H98C 0.9600 . ? C91 H91A 0.9600 . ? C91 H91B 0.9600 . ? C91 H91C 0.9600 . ? C81 H81A 0.9600 . ? C81 H81B 0.9600 . ? C81 H81C 0.9600 . ? C71 H71A 0.9600 . ? C71 H71B 0.9600 . ? C71 H71C 0.9600 . ? C94 H94A 0.9600 . ? C94 H94B 0.9600 . ? C94 H94C 0.9600 . ? C73 H73A 0.9600 . ? C73 H73B 0.9600 . ? C73 H73C 0.9600 . ? C97 H97A 0.9600 . ? C97 H97B 0.9600 . ? C97 H97C 0.9600 . ? C76 H76A 0.9600 . ? C76 H76B 0.9600 . ? C76 H76C 0.9600 . ? C85 H85A 0.9600 . ? C85 H85B 0.9600 . ? C85 H85C 0.9600 . ? C93 H93A 0.9600 . ? C93 H93B 0.9600 . ? C93 H93C 0.9600 . ? C84 H84A 0.9600 . ? C84 H84B 0.9600 . ? C84 H84C 0.9600 . ? C83 H83A 0.9600 . ? C83 H83B 0.9600 . ? C83 H83C 0.9600 . ? C95 H95A 0.9600 . ? C95 H95B 0.9600 . ? C95 H95C 0.9600 . ? C75 H75A 0.9600 . ? C75 H75B 0.9600 . ? C75 H75C 0.9600 . ? C77 H77A 0.9600 . ? C77 H77B 0.9600 . ? C77 H77C 0.9600 . ? C96 H96A 0.9600 . ? C96 H96B 0.9600 . ? C96 H96C 0.9600 . ? C103 C102 1.434(10) . ? C103 H103 0.9300 . ? C107 C108 1.323(11) . ? C107 H107 0.9300 . ? C108 C109 1.481(10) . ? C108 C114 1.566(12) . ? C102 C101 1.313(9) . ? C102 H102 0.9300 . ? C106 C101 1.366(9) . ? C106 H106 0.9300 . ? C110 C109 1.451(9) . ? C110 C111 1.519(12) . ? C110 H11A 0.9700 . ? C110 H11B 0.9700 . ? O C114 1.25(2) . ? C109 H10A 0.9700 . ? C109 H10B 0.9700 . ? C114 C113 1.551(16) . ? C111 C112 1.433(18) . ? C111 H11C 0.9700 . ? C111 H11D 0.9700 . ? C113 C112 1.386(17) . ? C113 H11E 0.9700 . ? C113 H11F 0.9700 . ? C112 H11G 0.9700 . ? C112 H11H 0.9700 . ? 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 C104 C105 C106 122.3(9) . . ? C104 C105 H105 118.8 . . ? C106 C105 H105 118.8 . . ? C105 C104 C103 115.3(8) . . ? C105 C104 C107 120.7(11) . . ? C103 C104 C107 123.9(9) . . ? N1 C100 C101 175.9(14) . . ? O62 C92 H92A 109.5 . . ? O62 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? O62 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? O67 C67 C57 114.7(3) . . ? O67 C67 H67A 108.6 . . ? C57 C67 H67A 108.6 . . ? O67 C67 H67B 108.6 . . ? C57 C67 H67B 108.6 . . ? H67A C67 H67B 107.6 . . ? C63 O63 C93 113.5(4) . . ? O64 C64 C54 110.3(3) . . ? O64 C64 H64A 109.6 . . ? C54 C64 H64A 109.6 . . ? O64 C64 H64B 109.6 . . ? C54 C64 H64B 109.6 . . ? H64A C64 H64B 108.1 . . ? C68 O68 C98 111.1(4) . . ? C22 O22 C72 115.5(3) . . ? C74 O24 C24 117.7(3) . . ? C84 O34 C34 115.0(3) . . ? C33 O33 C83 113.1(4) . . ? O68 C68 C58 108.8(3) . . ? O68 C68 H68A 109.9 . . ? C58 C68 H68A 109.9 . . ? O68 C68 H68B 109.9 . . ? C58 C68 H68B 109.9 . . ? H68A C68 H68B 108.3 . . ? C76 O26 C26 117.3(4) . . ? C67 O67 C97 114.9(3) . . ? C21 O21 C71 114.5(3) . . ? C64 O64 C94 112.7(3) . . ? C13 O53 C53 115.5(2) . . ? C18 O58 C58 114.2(2) . . ? C16 O45 C45 118.7(3) . . ? C13 O42 C42 117.7(2) . . ? C11 O48 C48 115.8(2) . . ? C14 O43 C43 115.3(2) . . ? C88 O36 C36 115.0(3) . . ? O51 C51 C41 111.6(3) . . ? O51 C51 C61 106.0(2) . . ? C41 C51 C61 114.7(3) . . ? O51 C51 H51 108.1 . . ? C41 C51 H51 108.1 . . ? C61 C51 H51 108.1 . . ? O57 C57 C67 104.8(3) . . ? O57 C57 C47 110.2(3) . . ? C67 C57 C47 115.2(3) . . ? O57 C57 H57 108.8 . . ? C67 C57 H57 108.8 . . ? C47 C57 H57 108.8 . . ? O21 C21 C11 109.9(3) . . ? O21 C21 C31 111.5(3) . . ? C11 C21 C31 112.0(3) . . ? O21 C21 H21 107.7 . . ? C11 C21 H21 107.7 . . ? C31 C21 H21 107.7 . . ? C18 O47 C47 117.5(2) . . ? C12 O41 C41 118.2(2) . . ? O38 C38 C28 111.0(3) . . ? O38 C38 C48 106.1(3) . . ? C28 C38 C48 110.7(3) . . ? O38 C38 H38 109.6 . . ? C28 C38 H38 109.6 . . ? C48 C38 H38 109.6 . . ? C11 O51 C51 114.8(2) . . ? O24 C24 C34 109.7(3) . . ? O24 C24 C14 111.3(3) . . ? C34 C24 C14 113.4(3) . . ? O24 C24 H24 107.4 . . ? C34 C24 H24 107.4 . . ? C14 C24 H24 107.4 . . ? O31 C31 C21 108.9(3) . . ? O31 C31 C41 110.0(3) . . ? C21 C31 C41 109.6(3) . . ? O31 C31 H31 109.5 . . ? C21 C31 H31 109.5 . . ? C41 C31 H31 109.5 . . ? C15 O44 C44 116.9(2) . . ? C17 O57 C57 114.6(2) . . ? O58 C18 O47 110.2(3) . . ? O58 C18 C28 108.1(3) . . ? O47 C18 C28 111.9(3) . . ? O58 C18 H18 108.8 . . ? O47 C18 H18 108.8 . . ? C28 C18 H18 108.8 . . ? C15 O55 C55 113.5(3) . . ? O41 C41 C51 110.6(3) . . ? O41 C41 C31 107.2(3) . . ? C51 C41 C31 108.9(3) . . ? O41 C41 H41 110.0 . . ? C51 C41 H41 110.0 . . ? C31 C41 H41 110.0 . . ? O45 C45 C35 106.5(3) . . ? O45 C45 C55 111.3(3) . . ? C35 C45 C55 111.1(3) . . ? O45 C45 H45 109.3 . . ? C35 C45 H45 109.3 . . ? C55 C45 H45 109.3 . . ? C17 O46 C46 115.0(3) . . ? O28 C28 C18 111.5(3) . . ? O28 C28 C38 108.2(3) . . ? C18 C28 C38 112.2(3) . . ? O28 C28 H28 108.3 . . ? C18 C28 H28 108.3 . . ? C38 C28 H28 108.3 . . ? O33 C33 C23 110.0(3) . . ? O33 C33 C43 109.0(3) . . ? C23 C33 C43 108.8(3) . . ? O33 C33 H33 109.7 . . ? C23 C33 H33 109.7 . . ? C43 C33 H33 109.7 . . ? C32 O32 C82 112.4(3) . . ? C28 O28 C144 113.5(3) . . ? O57 C17 O46 111.6(3) . . ? O57 C17 C27 110.2(3) . . ? O46 C17 C27 108.8(3) . . ? O57 C17 H17 108.7 . . ? O46 C17 H17 108.7 . . ? C27 C17 H17 108.7 . . ? O48 C48 C58 108.2(2) . . ? O48 C48 C38 109.9(3) . . ? C58 C48 C38 111.7(3) . . ? O48 C48 H48 109.0 . . ? C58 C48 H48 109.0 . . ? C38 C48 H48 109.0 . . ? C178 O38 C38 114.3(3) . . ? O42 C13 O53 111.1(3) . . ? O42 C13 C23 110.8(3) . . ? O53 C13 C23 108.3(3) . . ? O42 C13 H13 108.9 . . ? O53 C13 H13 108.9 . . ? C23 C13 H13 108.9 . . ? O54 C54 C64 107.9(3) . . ? O54 C54 C44 108.0(3) . . ? C64 C54 C44 116.0(3) . . ? O54 C54 H54 108.3 . . ? C64 C54 H54 108.3 . . ? C44 C54 H54 108.3 . . ? O56 C56 C66 109.2(3) . . ? O56 C56 C46 109.8(3) . . ? C66 C56 C46 116.9(3) . . ? O56 C56 H56 106.8 . . ? C66 C56 H56 106.8 . . ? C46 C56 H56 106.8 . . ? O53 C53 C63 105.5(3) . . ? O53 C53 C43 110.8(2) . . ? C63 C53 C43 114.5(3) . . ? O53 C53 H53 108.6 . . ? C63 C53 H53 108.6 . . ? C43 C53 H53 108.6 . . ? O43 C43 C33 108.8(3) . . ? O43 C43 C53 110.0(2) . . ? C33 C43 C53 111.0(3) . . ? O43 C43 H43 109.0 . . ? C33 C43 H43 109.0 . . ? C53 C43 H43 109.0 . . ? O43 C14 O54 111.1(3) . . ? O43 C14 C24 111.2(3) . . ? O54 C14 C24 109.5(3) . . ? O43 C14 H14 108.3 . . ? O54 C14 H14 108.3 . . ? C24 C14 H14 108.3 . . ? O47 C47 C37 106.9(3) . . ? O47 C47 C57 111.8(3) . . ? C37 C47 C57 110.5(3) . . ? O47 C47 H47 109.2 . . ? C37 C47 H47 109.2 . . ? C57 C47 H47 109.2 . . ? O45 C16 O56 110.3(3) . . ? O45 C16 C26 110.5(3) . . ? O56 C16 C26 108.7(3) . . ? O45 C16 H16 109.1 . . ? O56 C16 H16 109.1 . . ? C26 C16 H16 109.1 . . ? C16 O56 C56 112.6(3) . . ? O42 C42 C32 108.0(3) . . ? O42 C42 C52 108.9(3) . . ? C32 C42 C52 111.5(3) . . ? O42 C42 H42 109.5 . . ? C32 C42 H42 109.5 . . ? C52 C42 H42 109.5 . . ? O35 C35 C25 107.9(3) . . ? O35 C35 C45 109.2(3) . . ? C25 C35 C45 111.5(3) . . ? O35 C35 H35 109.4 . . ? C25 C35 H35 109.4 . . ? C45 C35 H35 109.4 . . ? C14 O54 C54 113.8(2) . . ? O55 C55 C65 106.6(3) . . ? O55 C55 C45 110.4(3) . . ? C65 C55 C45 114.7(3) . . ? O55 C55 H55 108.4 . . ? C65 C55 H55 108.4 . . ? C45 C55 H55 108.4 . . ? O41 C12 O52 108.8(3) . . ? O41 C12 C22 111.7(3) . . ? O52 C12 C22 108.6(3) . . ? O41 C12 H12 109.2 . . ? O52 C12 H12 109.2 . . ? C22 C12 H12 109.2 . . ? O22 C22 C12 109.5(3) . . ? O22 C22 C32 111.4(3) . . ? C12 C22 C32 110.4(3) . . ? O22 C22 H22 108.5 . . ? C12 C22 H22 108.5 . . ? C32 C22 H22 108.5 . . ? O48 C11 O51 110.9(3) . . ? O48 C11 C21 110.5(3) . . ? O51 C11 C21 109.8(3) . . ? O48 C11 H11 108.5 . . ? O51 C11 H11 108.5 . . ? C21 C11 H11 108.5 . . ? O32 C32 C22 110.5(3) . . ? O32 C32 C42 108.2(3) . . ? C22 C32 C42 110.4(3) . . ? O32 C32 H32 109.2 . . ? C22 C32 H32 109.2 . . ? C42 C32 H32 109.2 . . ? C73 O23 C23 115.9(3) . . ? O25 C25 C35 109.3(3) . . ? O25 C25 C15 111.8(3) . . ? C35 C25 C15 111.6(3) . . ? O25 C25 H25 108.0 . . ? C35 C25 H25 108.0 . . ? C15 C25 H25 108.0 . . ? O44 C44 C34 107.7(3) . . ? O44 C44 C54 111.9(3) . . ? C34 C44 C54 109.2(3) . . ? O44 C44 H44 109.3 . . ? C34 C44 H44 109.3 . . ? C54 C44 H44 109.3 . . ? O36 C36 C26 109.7(3) . . ? O36 C36 C46 109.2(3) . . ? C26 C36 C46 111.2(3) . . ? O36 C36 H36 108.9 . . ? C26 C36 H36 108.9 . . ? C46 C36 H36 108.9 . . ? O23 C23 C33 110.3(3) . . ? O23 C23 C13 111.7(3) . . ? C33 C23 C13 111.8(3) . . ? O23 C23 H23 107.6 . . ? C33 C23 H23 107.6 . . ? C13 C23 H23 107.6 . . ? O55 C15 O44 111.1(3) . . ? O55 C15 C25 109.5(3) . . ? O44 C15 C25 109.8(3) . . ? O55 C15 H15 108.8 . . ? O44 C15 H15 108.8 . . ? C25 C15 H15 108.8 . . ? C77 O27 C27 116.4(4) . . ? O27 C27 C17 110.9(3) . . ? O27 C27 C37 111.4(3) . . ? C17 C27 C37 111.7(3) . . ? O27 C27 H27 107.5 . . ? C17 C27 H27 107.5 . . ? C37 C27 H27 107.5 . . ? C81 O31 C31 115.7(3) . . ? O58 C58 C48 110.7(2) . . ? O58 C58 C68 104.9(3) . . ? C48 C58 C68 111.8(3) . . ? O58 C58 H58 109.8 . . ? C48 C58 H58 109.8 . . ? C68 C58 H58 109.8 . . ? C12 O52 C52 114.4(3) . . ? C85 O35 C35 117.8(3) . . ? C87 O37 C37 115.0(4) . . ? O37 C37 C47 111.0(3) . . ? O37 C37 C27 107.4(3) . . ? C47 C37 C27 110.7(3) . . ? O37 C37 H37 109.3 . . ? C47 C37 H37 109.3 . . ? C27 C37 H37 109.3 . . ? O34 C34 C44 110.4(3) . . ? O34 C34 C24 106.8(3) . . ? C44 C34 C24 110.8(3) . . ? O34 C34 H34 109.6 . . ? C44 C34 H34 109.6 . . ? C24 C34 H34 109.6 . . ? O46 C46 C56 107.3(3) . . ? O46 C46 C36 110.2(3) . . ? C56 C46 C36 110.7(3) . . ? O46 C46 H46 109.5 . . ? C56 C46 H46 109.5 . . ? C36 C46 H46 109.5 . . ? C75 O25 C25 118.2(4) . . ? O62 C62 C52 111.4(4) . . ? O62 C62 H62A 109.3 . . ? C52 C62 H62A 109.3 . . ? O62 C62 H62B 109.3 . . ? C52 C62 H62B 109.3 . . ? H62A C62 H62B 108.0 . . ? O26 C26 C36 108.7(3) . . ? O26 C26 C16 110.7(3) . . ? C36 C26 C16 111.7(3) . . ? O26 C26 H26 108.5 . . ? C36 C26 H26 108.5 . . ? C16 C26 H26 108.5 . . ? O52 C52 C62 106.1(3) . . ? O52 C52 C42 110.5(3) . . ? C62 C52 C42 111.7(3) . . ? O52 C52 H52 109.5 . . ? C62 C52 H52 109.5 . . ? C42 C52 H52 109.5 . . ? O63 C63 C53 108.8(3) . . ? O63 C63 H63A 109.9 . . ? C53 C63 H63A 109.9 . . ? O63 C63 H63B 109.9 . . ? C53 C63 H63B 109.9 . . ? H63A C63 H63B 108.3 . . ? O28 C144 H14A 109.5 . . ? O28 C144 H14B 109.5 . . ? H14A C144 H14B 109.5 . . ? O28 C144 H14C 109.5 . . ? H14A C144 H14C 109.5 . . ? H14B C144 H14C 109.5 . . ? O38 C178 H17A 109.5 . . ? O38 C178 H17B 109.5 . . ? H17A C178 H17B 109.5 . . ? O38 C178 H17C 109.5 . . ? H17A C178 H17C 109.5 . . ? H17B C178 H17C 109.5 . . ? C91 O61 C61 113.5(3) . . ? O61 C61 C51 108.8(3) . . ? O61 C61 H61A 109.9 . . ? C51 C61 H61A 109.9 . . ? O61 C61 H61B 109.9 . . ? C51 C61 H61B 109.9 . . ? H61A C61 H61B 108.3 . . ? C95 O65 C65 115.4(4) . . ? C66 O66 C96 110.8(5) . . ? O32 C82 H82A 109.5 . . ? O32 C82 H82B 109.5 . . ? H82A C82 H82B 109.5 . . ? O32 C82 H82C 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? O37 C87 H87A 109.5 . . ? O37 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? O37 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? O24 C74 H74A 109.5 . . ? O24 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? O24 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? O22 C72 H72A 109.5 . . ? O22 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? O22 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? O65 C65 C55 108.6(3) . . ? O65 C65 H65A 110.0 . . ? C55 C65 H65A 110.0 . . ? O65 C65 H65B 110.0 . . ? C55 C65 H65B 110.0 . . ? H65A C65 H65B 108.3 . . ? O36 C88 H88A 109.5 . . ? O36 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? O36 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? O66 C66 C56 109.9(4) . . ? O66 C66 H66A 109.7 . . ? C56 C66 H66A 109.7 . . ? O66 C66 H66B 109.7 . . ? C56 C66 H66B 109.7 . . ? H66A C66 H66B 108.2 . . ? C92 O62 C62 122.9(6) . . ? O68 C98 H98A 109.5 . . ? O68 C98 H98B 109.5 . . ? H98A C98 H98B 109.5 . . ? O68 C98 H98C 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? O61 C91 H91A 109.5 . . ? O61 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? O61 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? O31 C81 H81A 109.5 . . ? O31 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? O31 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? O21 C71 H71A 109.5 . . ? O21 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? O21 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? O64 C94 H94A 109.5 . . ? O64 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? O64 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? O23 C73 H73A 109.5 . . ? O23 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? O23 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? O67 C97 H97A 109.5 . . ? O67 C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? O67 C97 H97C 109.5 . . ? H97A C97 H97C 109.5 . . ? H97B C97 H97C 109.5 . . ? O26 C76 H76A 109.5 . . ? O26 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? O26 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? O35 C85 H85A 109.5 . . ? O35 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? O35 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? O63 C93 H93A 109.5 . . ? O63 C93 H93B 109.5 . . ? H93A C93 H93B 109.5 . . ? O63 C93 H93C 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? O34 C84 H84A 109.5 . . ? O34 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? O34 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? O33 C83 H83A 109.5 . . ? O33 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? O33 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? O65 C95 H95A 109.5 . . ? O65 C95 H95B 109.5 . . ? H95A C95 H95B 109.5 . . ? O65 C95 H95C 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? O25 C75 H75A 109.5 . . ? O25 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? O25 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? O27 C77 H77A 109.5 . . ? O27 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? O27 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? O66 C96 H96A 109.5 . . ? O66 C96 H96B 109.5 . . ? H96A C96 H96B 109.5 . . ? O66 C96 H96C 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? C104 C103 C102 121.7(8) . . ? C104 C103 H103 119.1 . . ? C102 C103 H103 119.1 . . ? C108 C107 C104 124.9(9) . . ? C108 C107 H107 117.5 . . ? C104 C107 H107 117.5 . . ? C107 C108 C109 118.0(11) . . ? C107 C108 C114 124.5(8) . . ? C109 C108 C114 115.6(9) . . ? C101 C102 C103 119.0(9) . . ? C101 C102 H102 120.5 . . ? C103 C102 H102 120.5 . . ? C101 C106 C105 120.8(8) . . ? C101 C106 H106 119.6 . . ? C105 C106 H106 119.6 . . ? C102 C101 C106 119.9(8) . . ? C102 C101 C100 113.6(10) . . ? C106 C101 C100 126.4(9) . . ? C109 C110 C111 123.0(8) . . ? C109 C110 H11A 106.6 . . ? C111 C110 H11A 106.6 . . ? C109 C110 H11B 106.6 . . ? C111 C110 H11B 106.6 . . ? H11A C110 H11B 106.5 . . ? C110 C109 C108 115.6(9) . . ? C110 C109 H10A 108.4 . . ? C108 C109 H10A 108.4 . . ? C110 C109 H10B 108.4 . . ? C108 C109 H10B 108.4 . . ? H10A C109 H10B 107.4 . . ? O C114 C113 126.6(13) . . ? O C114 C108 108(2) . . ? C113 C114 C108 119.9(11) . . ? C112 C111 C110 119.2(12) . . ? C112 C111 H11C 107.5 . . ? C110 C111 H11C 107.5 . . ? C112 C111 H11D 107.5 . . ? C110 C111 H11D 107.5 . . ? H11C C111 H11D 107.0 . . ? C112 C113 C114 105.3(11) . . ? C112 C113 H11E 110.7 . . ? C114 C113 H11E 110.7 . . ? C112 C113 H11F 110.7 . . ? C114 C113 H11F 110.7 . . ? H11E C113 H11F 108.8 . . ? C113 C112 C111 94.0(16) . . ? C113 C112 H11G 112.9 . . ? C111 C112 H11G 112.9 . . ? C113 C112 H11H 112.9 . . ? C111 C112 H11H 112.9 . . ? H11G C112 H11H 110.3 . . ? 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 C106 C105 C104 C103 -1.5(13) . . . . ? C106 C105 C104 C107 176.3(8) . . . . ? C98 O68 C68 C58 -177.2(5) . . . . ? C57 C67 O67 C97 88.3(4) . . . . ? C54 C64 O64 C94 178.8(3) . . . . ? O67 C67 C57 O57 -71.5(4) . . . . ? O67 C67 C57 C47 49.7(4) . . . . ? C71 O21 C21 C11 128.9(3) . . . . ? C71 O21 C21 C31 -106.2(3) . . . . ? C41 C51 O51 C11 59.0(3) . . . . ? C61 C51 O51 C11 -175.5(2) . . . . ? C74 O24 C24 C34 -116.2(4) . . . . ? C74 O24 C24 C14 117.5(4) . . . . ? O21 C21 C31 O31 61.5(3) . . . . ? C11 C21 C31 O31 -174.9(3) . . . . ? O21 C21 C31 C41 -178.2(3) . . . . ? C11 C21 C31 C41 -54.5(4) . . . . ? C67 C57 O57 C17 -175.4(3) . . . . ? C47 C57 O57 C17 60.1(4) . . . . ? C58 O58 C18 O47 59.8(3) . . . . ? C58 O58 C18 C28 -62.8(3) . . . . ? C47 O47 C18 O58 115.2(3) . . . . ? C47 O47 C18 C28 -124.4(3) . . . . ? C12 O41 C41 C51 -92.0(3) . . . . ? C12 O41 C41 C31 149.4(3) . . . . ? O51 C51 C41 O41 -173.9(2) . . . . ? C61 C51 C41 O41 65.5(3) . . . . ? O51 C51 C41 C31 -56.4(3) . . . . ? C61 C51 C41 C31 -176.9(3) . . . . ? O31 C31 C41 O41 -66.1(3) . . . . ? C21 C31 C41 O41 174.2(2) . . . . ? O31 C31 C41 C51 174.2(3) . . . . ? C21 C31 C41 C51 54.5(3) . . . . ? C16 O45 C45 C35 153.2(3) . . . . ? C16 O45 C45 C55 -85.5(3) . . . . ? O58 C18 C28 O28 179.2(3) . . . . ? O47 C18 C28 O28 57.7(3) . . . . ? O58 C18 C28 C38 57.7(3) . . . . ? O47 C18 C28 C38 -63.9(3) . . . . ? O38 C38 C28 O28 67.7(3) . . . . ? C48 C38 C28 O28 -174.7(3) . . . . ? O38 C38 C28 C18 -168.8(3) . . . . ? C48 C38 C28 C18 -51.3(4) . . . . ? C83 O33 C33 C23 -106.1(4) . . . . ? C83 O33 C33 C43 134.6(4) . . . . ? C18 C28 O28 C144 73.2(4) . . . . ? C38 C28 O28 C144 -163.0(3) . . . . ? C57 O57 C17 O46 61.5(4) . . . . ? C57 O57 C17 C27 -59.5(4) . . . . ? C46 O46 C17 O57 78.6(3) . . . . ? C46 O46 C17 C27 -159.5(3) . . . . ? C11 O48 C48 C58 -138.5(3) . . . . ? C11 O48 C48 C38 99.2(3) . . . . ? O38 C38 C48 O48 -72.1(3) . . . . ? C28 C38 C48 O48 167.3(2) . . . . ? O38 C38 C48 C58 167.8(2) . . . . ? C28 C38 C48 C58 47.2(4) . . . . ? C28 C38 O38 C178 -95.2(4) . . . . ? C48 C38 O38 C178 144.4(3) . . . . ? C42 O42 C13 O53 97.8(3) . . . . ? C42 O42 C13 C23 -141.7(3) . . . . ? C53 O53 C13 O42 63.8(3) . . . . ? C53 O53 C13 C23 -58.1(3) . . . . ? O64 C64 C54 O54 -68.3(3) . . . . ? O64 C64 C54 C44 52.8(4) . . . . ? C13 O53 C53 C63 -178.7(3) . . . . ? C13 O53 C53 C43 56.8(3) . . . . ? C14 O43 C43 C33 116.5(3) . . . . ? C14 O43 C43 C53 -121.7(3) . . . . ? O33 C33 C43 O43 -65.2(3) . . . . ? C23 C33 C43 O43 174.8(3) . . . . ? O33 C33 C43 C53 173.5(3) . . . . ? C23 C33 C43 C53 53.6(4) . . . . ? O53 C53 C43 O43 -173.3(2) . . . . ? C63 C53 C43 O43 67.5(4) . . . . ? O53 C53 C43 C33 -52.9(4) . . . . ? C63 C53 C43 C33 -172.0(3) . . . . ? C43 O43 C14 O54 96.9(3) . . . . ? C43 O43 C14 C24 -140.8(3) . . . . ? O24 C24 C14 O43 50.5(4) . . . . ? C34 C24 C14 O43 -73.7(3) . . . . ? O24 C24 C14 O54 173.7(3) . . . . ? C34 C24 C14 O54 49.5(4) . . . . ? C18 O47 C47 C37 155.8(3) . . . . ? C18 O47 C47 C57 -83.2(3) . . . . ? O57 C57 C47 O47 -173.3(2) . . . . ? C67 C57 C47 O47 68.4(4) . . . . ? O57 C57 C47 C37 -54.4(3) . . . . ? C67 C57 C47 C37 -172.7(3) . . . . ? C45 O45 C16 O56 116.9(3) . . . . ? C45 O45 C16 C26 -123.0(3) . . . . ? O45 C16 O56 C56 57.9(4) . . . . ? C26 C16 O56 C56 -63.3(3) . . . . ? C66 C56 O56 C16 -166.9(3) . . . . ? C46 C56 O56 C16 63.7(4) . . . . ? C13 O42 C42 C32 118.9(3) . . . . ? C13 O42 C42 C52 -119.9(3) . . . . ? O45 C45 C35 O35 -70.4(3) . . . . ? C55 C45 C35 O35 168.2(3) . . . . ? O45 C45 C35 C25 170.4(3) . . . . ? C55 C45 C35 C25 49.0(4) . . . . ? O43 C14 O54 C54 64.7(3) . . . . ? C24 C14 O54 C54 -58.6(3) . . . . ? C64 C54 O54 C14 -168.7(3) . . . . ? C44 C54 O54 C14 65.3(3) . . . . ? C15 O55 C55 C65 -174.4(3) . . . . ? C15 O55 C55 C45 60.5(3) . . . . ? O45 C45 C55 O55 -171.1(3) . . . . ? C35 C45 C55 O55 -52.5(3) . . . . ? O45 C45 C55 C65 68.6(4) . . . . ? C35 C45 C55 C65 -172.9(3) . . . . ? C41 O41 C12 O52 136.4(3) . . . . ? C41 O41 C12 C22 -103.7(3) . . . . ? C72 O22 C22 C12 136.2(4) . . . . ? C72 O22 C22 C32 -101.4(4) . . . . ? O41 C12 C22 O22 63.7(4) . . . . ? O52 C12 C22 O22 -176.3(3) . . . . ? O41 C12 C22 C32 -59.3(4) . . . . ? O52 C12 C22 C32 60.7(4) . . . . ? C48 O48 C11 O51 88.5(3) . . . . ? C48 O48 C11 C21 -149.4(3) . . . . ? C51 O51 C11 O48 66.1(3) . . . . ? C51 O51 C11 C21 -56.3(3) . . . . ? O21 C21 C11 O48 55.8(4) . . . . ? C31 C21 C11 O48 -68.8(3) . . . . ? O21 C21 C11 O51 178.5(2) . . . . ? C31 C21 C11 O51 53.9(3) . . . . ? C82 O32 C32 C22 -108.0(4) . . . . ? C82 O32 C32 C42 131.1(3) . . . . ? O22 C22 C32 O32 63.0(4) . . . . ? C12 C22 C32 O32 -175.1(3) . . . . ? O22 C22 C32 C42 -177.4(3) . . . . ? C12 C22 C32 C42 -55.5(4) . . . . ? O42 C42 C32 O32 -69.6(3) . . . . ? C52 C42 C32 O32 170.8(3) . . . . ? O42 C42 C32 C22 169.4(2) . . . . ? C52 C42 C32 C22 49.8(4) . . . . ? O35 C35 C25 O25 65.1(4) . . . . ? C45 C35 C25 O25 -175.0(3) . . . . ? O35 C35 C25 C15 -170.8(3) . . . . ? C45 C35 C25 C15 -50.8(4) . . . . ? C15 O44 C44 C34 141.1(3) . . . . ? C15 O44 C44 C54 -98.9(3) . . . . ? O54 C54 C44 O44 179.9(2) . . . . ? C64 C54 C44 O44 58.8(4) . . . . ? O54 C54 C44 C34 -61.0(3) . . . . ? C64 C54 C44 C34 177.9(3) . . . . ? C88 O36 C36 C26 -99.9(3) . . . . ? C88 O36 C36 C46 138.0(3) . . . . ? C73 O23 C23 C33 -138.6(4) . . . . ? C73 O23 C23 C13 96.5(4) . . . . ? O33 C33 C23 O23 59.1(4) . . . . ? C43 C33 C23 O23 178.4(3) . . . . ? O33 C33 C23 C13 -175.9(3) . . . . ? C43 C33 C23 C13 -56.6(4) . . . . ? O42 C13 C23 O23 59.7(3) . . . . ? O53 C13 C23 O23 -178.2(3) . . . . ? O42 C13 C23 C33 -64.5(3) . . . . ? O53 C13 C23 C33 57.6(3) . . . . ? C55 O55 C15 O44 59.8(3) . . . . ? C55 O55 C15 C25 -61.7(3) . . . . ? C44 O44 C15 O55 111.5(3) . . . . ? C44 O44 C15 C25 -127.2(3) . . . . ? O25 C25 C15 O55 178.7(3) . . . . ? C35 C25 C15 O55 55.9(4) . . . . ? O25 C25 C15 O44 56.4(4) . . . . ? C35 C25 C15 O44 -66.3(4) . . . . ? C77 O27 C27 C17 115.0(4) . . . . ? C77 O27 C27 C37 -119.9(4) . . . . ? O57 C17 C27 O27 179.1(3) . . . . ? O46 C17 C27 O27 56.4(4) . . . . ? O57 C17 C27 C37 54.1(4) . . . . ? O46 C17 C27 C37 -68.6(4) . . . . ? C21 C31 O31 C81 -115.2(4) . . . . ? C41 C31 O31 C81 124.7(3) . . . . ? C18 O58 C58 C48 60.2(3) . . . . ? C18 O58 C58 C68 -179.1(3) . . . . ? O48 C48 C58 O58 -171.4(2) . . . . ? C38 C48 C58 O58 -50.3(4) . . . . ? O48 C48 C58 C68 72.0(3) . . . . ? C38 C48 C58 C68 -166.8(3) . . . . ? O68 C68 C58 O58 70.8(4) . . . . ? O68 C68 C58 C48 -169.2(3) . . . . ? O41 C12 O52 C52 59.1(3) . . . . ? C22 C12 O52 C52 -62.7(3) . . . . ? C25 C35 O35 C85 -124.6(4) . . . . ? C45 C35 O35 C85 114.0(4) . . . . ? C87 O37 C37 C47 102.0(4) . . . . ? C87 O37 C37 C27 -136.9(3) . . . . ? O47 C47 C37 O37 -67.8(4) . . . . ? C57 C47 C37 O37 170.4(3) . . . . ? O47 C47 C37 C27 173.1(3) . . . . ? C57 C47 C37 C27 51.3(4) . . . . ? O27 C27 C37 O37 62.6(4) . . . . ? C17 C27 C37 O37 -172.7(3) . . . . ? O27 C27 C37 C47 -176.1(3) . . . . ? C17 C27 C37 C47 -51.4(4) . . . . ? C84 O34 C34 C44 112.6(4) . . . . ? C84 O34 C34 C24 -126.8(4) . . . . ? O44 C44 C34 O34 -65.9(3) . . . . ? C54 C44 C34 O34 172.3(3) . . . . ? O44 C44 C34 C24 175.9(3) . . . . ? C54 C44 C34 C24 54.1(4) . . . . ? O24 C24 C34 O34 65.5(3) . . . . ? C14 C24 C34 O34 -169.4(3) . . . . ? O24 C24 C34 C44 -174.2(3) . . . . ? C14 C24 C34 C44 -49.0(4) . . . . ? C17 O46 C46 C56 -151.2(3) . . . . ? C17 O46 C46 C36 88.1(3) . . . . ? O56 C56 C46 O46 -175.4(2) . . . . ? C66 C56 C46 O46 59.6(4) . . . . ? O56 C56 C46 C36 -55.0(4) . . . . ? C66 C56 C46 C36 180.0(4) . . . . ? O36 C36 C46 O46 -70.6(3) . . . . ? C26 C36 C46 O46 168.2(3) . . . . ? O36 C36 C46 C56 170.8(3) . . . . ? C26 C36 C46 C56 49.6(4) . . . . ? C35 C25 O25 C75 -145.7(5) . . . . ? C15 C25 O25 C75 90.2(5) . . . . ? C76 O26 C26 C36 -141.9(5) . . . . ? C76 O26 C26 C16 95.1(5) . . . . ? O36 C36 C26 O26 66.3(3) . . . . ? C46 C36 C26 O26 -172.8(3) . . . . ? O36 C36 C26 C16 -171.2(3) . . . . ? C46 C36 C26 C16 -50.3(4) . . . . ? O45 C16 C26 O26 56.1(4) . . . . ? O56 C16 C26 O26 177.2(3) . . . . ? O45 C16 C26 C36 -65.2(4) . . . . ? O56 C16 C26 C36 55.8(4) . . . . ? C12 O52 C52 C62 178.5(3) . . . . ? C12 O52 C52 C42 57.3(4) . . . . ? O62 C62 C52 O52 77.8(4) . . . . ? O62 C62 C52 C42 -161.8(4) . . . . ? O42 C42 C52 O52 -168.3(3) . . . . ? C32 C42 C52 O52 -49.2(4) . . . . ? O42 C42 C52 C62 73.9(4) . . . . ? C32 C42 C52 C62 -167.0(3) . . . . ? C93 O63 C63 C53 169.1(4) . . . . ? O53 C53 C63 O63 -66.0(4) . . . . ? C43 C53 C63 O63 56.1(4) . . . . ? C91 O61 C61 C51 176.7(3) . . . . ? O51 C51 C61 O61 -68.4(3) . . . . ? C41 C51 C61 O61 55.2(4) . . . . ? C95 O65 C65 C55 159.9(6) . . . . ? O55 C55 C65 O65 -71.0(4) . . . . ? C45 C55 C65 O65 51.4(4) . . . . ? C96 O66 C66 C56 174.8(4) . . . . ? O56 C56 C66 O66 -70.0(5) . . . . ? C46 C56 C66 O66 55.3(5) . . . . ? C52 C62 O62 C92 -126.3(9) . . . . ? C105 C104 C103 C102 4.7(14) . . . . ? C107 C104 C103 C102 -173.0(9) . . . . ? C105 C104 C107 C108 -143.3(10) . . . . ? C103 C104 C107 C108 34.2(14) . . . . ? C104 C107 C108 C109 178.9(8) . . . . ? C104 C107 C108 C114 15.7(18) . . . . ? C104 C103 C102 C101 -9.6(17) . . . . ? C104 C105 C106 C101 3.0(15) . . . . ? C103 C102 C101 C106 10.9(15) . . . . ? C103 C102 C101 C100 -173.0(10) . . . . ? C105 C106 C101 C102 -7.9(14) . . . . ? C105 C106 C101 C100 176.5(9) . . . . ? N1 C100 C101 C102 -141(17) . . . . ? N1 C100 C101 C106 35(17) . . . . ? C111 C110 C109 C108 25.9(18) . . . . ? C107 C108 C109 C110 -136.3(10) . . . . ? C114 C108 C109 C110 28.4(16) . . . . ? C107 C108 C114 O -108.6(15) . . . . ? C109 C108 C114 O 87.8(14) . . . . ? C107 C108 C114 C113 95.9(15) . . . . ? C109 C108 C114 C113 -67.7(19) . . . . ? C109 C110 C111 C112 3(3) . . . . ? O C114 C113 C112 -153.9(17) . . . . ? C108 C114 C113 C112 -3(2) . . . . ? C114 C113 C112 C111 87.0(17) . . . . ? C110 C111 C112 C113 -90(2) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.42 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.152 _refine_diff_density_min -0.130 _refine_diff_density_rms 0.026