data_jiw617 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C36 H32 N20)-, (C19 H23 N2 O)+' _chemical_formula_sum 'C55 H55 B N22 O' _chemical_formula_weight 1051.02 _chemical_compound_source 'Synthesized by the authors. See text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 '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' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2/n _symmetry_space_group_name_hall '-P 2yac' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' _cell_length_a 12.6010(13) _cell_length_b 18.1778(17) _cell_length_c 23.825(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.436(5) _cell_angle_gamma 90.00 _cell_volume 5411.4(9) _cell_formula_units_Z 2 _cell_measurement_temperature 220(2) _cell_measurement_reflns_used 8161 _cell_measurement_theta_min 2.43 _cell_measurement_theta_max 53.29 _exptl_crystal_description block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.645 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1104 _exptl_absorpt_coefficient_mu 0.338 _exptl_absorpt_correction_Type multi-scan _exptl_absorpt_correction_T_min 0.6600 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'Sadabs (Sheldrick,1996)' _exptl_special_details ; X-ray crystallographic data for I were collected from a single crystal sample, which was mounted on a loop fiber. Data were collected using a Bruker Platform diffractometer, equipped with a Bruker SMART 2K Charged-Coupled Device (CCD) Area Detector using the program SMART and normal focus sealed tube source graphite monochromated Cu-K\a radiation. The crystal-to-detector distance was 4.908 cm, and the data collection was carried out in 512 x 512 pixel mode, utilizing 4 x 4 pixel binning. The initial unit cell parameters were determined by a least-squares fit of the angular setting of strong reflections, collected by a 9.0 degree scan in 30 frames over four different parts of the reciprocal space (120 frames total). One complete sphere of data was collected, to better than 0.8\%A resolution. Upon completion of the data collection, the first 101 frames were recollected in order to improve the decay correction analysis. The selected crystal did not diffract well and data appeared truncated at low resolution (\q max = 56 degrees, with a ratio observed/unique reflections of only 52 %). The low quality of the data arises from the diffuse nature of the solvent molecules spreading over the large void volume within the unit cell (75 % of the total volume). Some peak could be located but no recognisable fragment for the cations, the DMSO or the toluene solvent molecule could be picked. All non-hydrogen atoms were treated as anisotropic. Hydrogen atoms were placed in ideal positions and refined as riding atoms (C-H distances of 0.94 \%A, N-H distance of 0.87 \%A). The final solution was obtained by using the BYPASS method of the PLATON program to calculate the contribution of the disordered solvent (van der Sluis and Spek, 1990). The following parameters were obtained at the end of three cycles of convergence (the previous refinement including a model of the solvent without structure was discarded prior to the application of the procedure: an available volume of 4039 \%A3 per cell was found, which could be occupied by 1322 electrons. A discrete Fourier transformation (SQUEEZE) was then applied to generate a new F-squared hkl list bypassing the solvent contribution. The final model consisting of the ordered part only, without the disordered solvent contribution, was refined against the new hkl data list. A new SQUEEZE iteration gave no more electron contribution, indicating that the first iteration was already completed. Finally, four reflections which were badly corrected for absorption were rejected in the last cycles prior to final convergence. As the solvent content could not be determined reliably, the final structure is reported with composition including only the cation and the anion. ; _diffrn_ambient_temperature 220(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'X-ray Sealed Tube' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Bruker Smart 2000' _diffrn_measurement_method '\w' _diffrn_detector_area_resol_mean 5.5 _diffrn_standards_number 88 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% -0.74 _diffrn_reflns_number 30265 _diffrn_reflns_av_R_equivalents 0.035 _diffrn_reflns_av_sigmaI/netI 0.0575 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.43 _diffrn_reflns_theta_max 55.95 _reflns_number_total 6741 _reflns_number_gt 3513 _reflns_threshold_expression 'I>2\s(I)' _computing_data_collection 'SMART (Bruker, 1999)' _computing_cell_refinement 'SMART (Bruker, 1999)' _computing_data_reduction 'SAINT (Bruker, 1999)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 1997)' _computing_publication_material 'UdMX (local program)' _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^)+(0.0950P)^2^] 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_number_reflns 6741 _refine_ls_number_parameters 258 _refine_ls_number_restraints 60 _refine_ls_R_factor_all 0.0824 _refine_ls_R_factor_gt 0.0667 _refine_ls_wR_factor_ref 0.1768 _refine_ls_wR_factor_gt 0.1701 _refine_ls_goodness_of_fit_ref 0.953 _refine_ls_restrained_S_all 1.103 _refine_ls_shift/su_max 0.000 _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 B1 B 0.7500 0.3998(2) 0.2500 0.0670(11) Uani 1 2 d S . . C11 C 0.7143(2) 0.34521(12) 0.29870(9) 0.0629(7) Uani 1 1 d . . . C12 C 0.6212(2) 0.30409(14) 0.29087(10) 0.0809(8) Uani 1 1 d . . . H12 H 0.5755 0.3112 0.2569 0.097 Uiso 1 1 calc . . . C13 C 0.5894(2) 0.25360(14) 0.32847(11) 0.0871(8) Uani 1 1 d . . . H13 H 0.5241 0.2282 0.3205 0.104 Uiso 1 1 calc . . . C14 C 0.6571(3) 0.24124(13) 0.37887(10) 0.0869(9) Uani 1 1 d . . . C15 C 0.7525(3) 0.27795(16) 0.38823(10) 0.0930(9) Uani 1 1 d . . . H15 H 0.7989 0.2695 0.4218 0.112 Uiso 1 1 calc . . . C16 C 0.7813(2) 0.32693(14) 0.34912(10) 0.0856(8) Uani 1 1 d . . . H16 H 0.8488 0.3495 0.3561 0.103 Uiso 1 1 calc . . . C17 C 0.6210(2) 0.18928(15) 0.42049(11) 0.0883(9) Uani 1 1 d . . . C18 C 0.5373(3) 0.08546(19) 0.44011(13) 0.1364(15) Uani 1 1 d . . . C19 C 0.6174(3) 0.15357(19) 0.51097(12) 0.1237(13) Uani 1 1 d . . . C21 C 0.8478(2) 0.45427(12) 0.27436(9) 0.0716(7) Uani 1 1 d . . . C22 C 0.8461(2) 0.49301(15) 0.32596(10) 0.0850(8) Uani 1 1 d . . . H22 H 0.7883 0.4855 0.3466 0.102 Uiso 1 1 calc . . . C23 C 0.9248(3) 0.54050(16) 0.34656(10) 0.0907(9) Uani 1 1 d . . . H23 H 0.9203 0.5634 0.3815 0.109 Uiso 1 1 calc . . . C24 C 1.0119(3) 0.55687(13) 0.31834(10) 0.0755(8) Uani 1 1 d . . . C25 C 1.0109(2) 0.52377(16) 0.26553(10) 0.0894(9) Uani 1 1 d . . . H25 H 1.0645 0.5359 0.2430 0.107 Uiso 1 1 calc . . . C26 C 0.9340(3) 0.47425(15) 0.24587(9) 0.0820(8) Uani 1 1 d . . . H26 H 0.9390 0.4519 0.2107 0.098 Uiso 1 1 calc . . . C27 C 1.0959(3) 0.60505(14) 0.34189(10) 0.0829(9) Uani 1 1 d . . . C28 C 1.1753(4) 0.67416(18) 0.41468(12) 0.1259(14) Uani 1 1 d . . . C29 C 1.2587(3) 0.65818(15) 0.33809(12) 0.0811(8) Uani 1 1 d . . . N110 N 0.5653(2) 0.13101(14) 0.40086(9) 0.1038(8) Uani 1 1 d U . . N111 N 0.6531(2) 0.20218(13) 0.47539(10) 0.1023(8) Uani 1 1 d U . . N112 N 0.5652(2) 0.09115(15) 0.49566(10) 0.1208(9) Uani 1 1 d U . . N113 N 0.6425(3) 0.16628(15) 0.56641(11) 0.1397(10) Uani 1 1 d U . . H11A H 0.6249 0.1345 0.5909 0.168 Uiso 1 1 calc . . . H11B H 0.6764 0.2063 0.5779 0.168 Uiso 1 1 calc . . . N114 N 0.4817(3) 0.02410(17) 0.42253(11) 0.1554(12) Uani 1 1 d U . . H11C H 0.4666 -0.0084 0.4471 0.186 Uiso 1 1 calc . . . H11D H 0.4611 0.0172 0.3866 0.186 Uiso 1 1 calc . . . N210 N 1.0922(2) 0.63226(14) 0.39356(10) 0.1125(8) Uani 1 1 d U . . N211 N 1.1785(2) 0.61842(11) 0.31249(8) 0.0749(6) Uani 1 1 d U . . N212 N 1.2630(2) 0.68889(13) 0.38995(10) 0.0996(8) Uani 1 1 d U . . N213 N 1.3415(2) 0.67078(13) 0.31146(10) 0.0979(8) Uani 1 1 d U . . H21A H 1.3431 0.6531 0.2776 0.118 Uiso 1 1 calc . . . H21B H 1.3949 0.6968 0.3276 0.118 Uiso 1 1 calc . . . N214 N 1.1713(3) 0.69990(18) 0.46780(12) 0.1623(12) Uani 1 1 d U . . H21C H 1.1173 0.6888 0.4856 0.195 Uiso 1 1 calc . . . H21D H 1.2227 0.7275 0.4841 0.195 Uiso 1 1 calc . . . 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 B1 0.099(3) 0.054(3) 0.051(2) 0.000 0.024(2) 0.000 C11 0.0942(19) 0.0475(15) 0.0470(14) 0.0011(11) 0.0096(13) -0.0042(14) C12 0.113(2) 0.0587(17) 0.0658(16) 0.0081(13) -0.0080(15) -0.0150(17) C13 0.126(2) 0.0660(18) 0.0653(17) 0.0073(14) -0.0020(17) -0.0308(16) C14 0.155(3) 0.0506(17) 0.0551(16) 0.0029(12) 0.0126(18) -0.0220(18) C15 0.138(3) 0.081(2) 0.0553(16) 0.0141(14) -0.0036(16) -0.044(2) C16 0.119(2) 0.0800(19) 0.0551(16) 0.0081(14) -0.0003(16) -0.0180(16) C17 0.131(2) 0.076(2) 0.0561(17) 0.0084(14) 0.0019(16) -0.0419(18) C18 0.226(4) 0.109(3) 0.067(2) -0.0021(18) -0.011(2) -0.116(3) C19 0.201(4) 0.113(3) 0.0527(18) 0.0060(17) -0.0003(19) -0.090(3) C21 0.120(2) 0.0535(15) 0.0418(13) -0.0029(11) 0.0105(15) -0.0162(15) C22 0.121(2) 0.0719(19) 0.0682(17) -0.0165(14) 0.0357(16) -0.0186(18) C23 0.134(3) 0.078(2) 0.0639(16) -0.0248(14) 0.0279(19) -0.0230(19) C24 0.117(2) 0.0615(17) 0.0507(15) -0.0073(12) 0.0207(16) -0.0216(16) C25 0.118(2) 0.090(2) 0.0652(17) -0.0138(15) 0.0304(16) -0.0486(19) C26 0.122(2) 0.0764(19) 0.0510(15) -0.0102(13) 0.0246(16) -0.0185(18) C27 0.132(3) 0.0792(19) 0.0400(15) -0.0066(13) 0.0191(17) -0.0356(18) C28 0.206(4) 0.127(3) 0.0473(17) -0.0382(17) 0.024(2) -0.094(3) C29 0.110(3) 0.0734(19) 0.0603(18) 0.0011(15) 0.0136(19) -0.0097(18) N110 0.150(2) 0.0865(17) 0.0729(14) 0.0097(13) 0.0060(14) -0.0378(16) N111 0.138(2) 0.0954(17) 0.0741(16) -0.0004(13) 0.0178(14) -0.0426(15) N112 0.171(2) 0.106(2) 0.0825(17) 0.0077(14) 0.0049(16) -0.0538(18) N113 0.196(3) 0.129(2) 0.0931(19) 0.0057(15) 0.0177(18) -0.0624(19) N114 0.219(3) 0.134(2) 0.1098(19) 0.0050(17) 0.0065(19) -0.064(2) N210 0.143(2) 0.1150(19) 0.0841(17) -0.0217(14) 0.0338(16) -0.0451(17) N211 0.0936(16) 0.0684(14) 0.0617(13) -0.0058(11) 0.0062(13) -0.0131(12) N212 0.123(2) 0.1078(18) 0.0707(16) -0.0088(14) 0.0232(15) -0.0328(15) N213 0.1104(18) 0.1079(18) 0.0758(14) -0.0116(12) 0.0136(14) -0.0190(15) N214 0.200(3) 0.178(3) 0.114(2) -0.0416(19) 0.041(2) -0.084(2) _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_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag B1 C21 . . 1.628(3) Y B1 C21 . 2_655 1.628(3) Y B1 C11 . 2_655 1.634(3) Y B1 C11 . . 1.634(3) Y C11 C12 . . 1.383(3) Y C11 C16 . . 1.415(3) Y C12 C13 . . 1.378(3) Y C12 H12 . . 0.94 ? C13 C14 . . 1.399(3) Y C13 H13 . . 0.94 ? C14 C15 . . 1.368(4) Y C14 C17 . . 1.483(3) Y C15 C16 . . 1.371(3) Y C15 H15 . . 0.94 ? C16 H16 . . 0.94 ? C17 N110 . . 1.322(3) Y C17 N111 . . 1.339(3) Y C18 N112 . . 1.329(3) Y C18 N110 . . 1.330(3) Y C18 N114 . . 1.354(3) Y C19 N112 . . 1.338(3) Y C19 N113 . . 1.338(3) Y C19 N111 . . 1.342(3) Y C21 C26 . . 1.401(3) Y C21 C22 . . 1.419(3) Y C22 C23 . . 1.358(3) Y C22 H22 . . 0.94 ? C23 C24 . . 1.391(3) Y C23 H23 . . 0.94 ? C24 C25 . . 1.393(3) Y C24 C27 . . 1.431(3) Y C25 C26 . . 1.361(3) Y C25 H25 . . 0.94 ? C26 H26 . . 0.94 ? C27 N210 . . 1.333(3) Y C27 N211 . . 1.350(3) Y C28 N210 . . 1.339(4) Y C28 N212 . . 1.345(4) Y C28 N214 . . 1.356(4) Y C29 N213 . . 1.310(3) Y C29 N211 . . 1.325(3) Y C29 N212 . . 1.351(3) Y N113 H11a . . 0.87 ? N113 H11b . . 0.87 ? N114 H11c . . 0.87 ? N114 H11d . . 0.87 ? N213 H21a . . 0.87 ? N213 H21b . . 0.87 ? N214 H21c . . 0.87 ? N214 H21d . . 0.87 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C21 B1 C21 . . 2_655 105.1(3) Y C21 B1 C11 . . 2_655 110.93(13) Y C21 B1 C11 2_655 . 2_655 112.44(12) Y C21 B1 C11 . . . 112.44(12) Y C21 B1 C11 2_655 . . 110.93(13) Y C11 B1 C11 2_655 . . 105.2(3) Y C12 C11 C16 . . . 113.0(2) Y C12 C11 B1 . . . 122.65(18) Y C16 C11 B1 . . . 123.8(2) Y C13 C12 C11 . . . 125.8(2) Y C13 C12 H12 . . . 117.1 ? C11 C12 H12 . . . 117.1 ? C12 C13 C14 . . . 117.9(2) Y C12 C13 H13 . . . 121 ? C14 C13 H13 . . . 121 ? C15 C14 C13 . . . 119.2(2) Y C15 C14 C17 . . . 122.8(3) Y C13 C14 C17 . . . 118.0(3) Y C14 C15 C16 . . . 120.6(2) Y C14 C15 H15 . . . 119.7 ? C16 C15 H15 . . . 119.7 ? C15 C16 C11 . . . 123.2(2) Y C15 C16 H16 . . . 118.4 ? C11 C16 H16 . . . 118.4 ? N110 C17 N111 . . . 124.4(2) Y N110 C17 C14 . . . 117.9(2) Y N111 C17 C14 . . . 117.5(3) Y N112 C18 N110 . . . 126.3(3) Y N112 C18 N114 . . . 115.6(3) Y N110 C18 N114 . . . 117.9(3) Y N112 C19 N113 . . . 117.4(3) Y N112 C19 N111 . . . 125.4(3) Y N113 C19 N111 . . . 117.0(3) Y C26 C21 C22 . . . 113.0(2) Y C26 C21 B1 . . . 125.68(19) Y C22 C21 B1 . . . 121.0(2) Y C23 C22 C21 . . . 122.4(3) Y C23 C22 H22 . . . 118.8 ? C21 C22 H22 . . . 118.8 ? C22 C23 C24 . . . 123.1(2) Y C22 C23 H23 . . . 118.4 ? C24 C23 H23 . . . 118.4 ? C23 C24 C25 . . . 115.4(2) Y C23 C24 C27 . . . 122.1(2) Y C25 C24 C27 . . . 122.6(3) Y C26 C25 C24 . . . 121.3(3) Y C26 C25 H25 . . . 119.4 ? C24 C25 H25 . . . 119.4 ? C25 C26 C21 . . . 124.5(2) Y C25 C26 H26 . . . 117.7 ? C21 C26 H26 . . . 117.7 ? N210 C27 N211 . . . 122.3(3) Y N210 C27 C24 . . . 118.5(3) Y N211 C27 C24 . . . 119.2(2) Y N210 C28 N212 . . . 126.6(3) Y N210 C28 N214 . . . 115.1(4) Y N212 C28 N214 . . . 118.2(3) Y N213 C29 N211 . . . 118.7(3) Y N213 C29 N212 . . . 115.5(3) Y N211 C29 N212 . . . 125.8(3) Y C17 N110 C18 . . . 115.3(2) Y C17 N111 C19 . . . 114.7(2) Y C18 N112 C19 . . . 113.3(2) Y C19 N113 H11A . . . 120 ? C19 N113 H11B . . . 120 ? H11A N113 H11B . . . 120 ? C18 N114 H11C . . . 120 ? C18 N114 H11D . . . 120 ? H11C N114 H11D . . . 120 ? C27 N210 C28 . . . 116.0(3) Y C29 N211 C27 . . . 116.9(2) Y C28 N212 C29 . . . 112.3(3) Y C29 N213 H21A . . . 120 ? C29 N213 H21B . . . 120 ? H21A N213 H21B . . . 120 ? C28 N214 H21C . . . 120 ? C28 N214 H21D . . . 120 ? H21C N214 H21D . . . 120 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C21 B1 C11 C12 . . . . 167.7(2) Y C21 B1 C11 C12 2_655 . . . 50.3(3) Y C11 B1 C11 C12 2_655 . . . -71.5(2) Y C21 B1 C11 C16 . . . . -21.8(3) Y C21 B1 C11 C16 2_655 . . . -139.2(2) Y C11 B1 C11 C16 2_655 . . . 99.0(2) Y C16 C11 C12 C13 . . . . 4.2(4) Y B1 C11 C12 C13 . . . . 175.6(3) Y C11 C12 C13 C14 . . . . -1.1(4) Y C12 C13 C14 C15 . . . . -1.6(4) Y C12 C13 C14 C17 . . . . 177.5(3) Y C13 C14 C15 C16 . . . . 0.7(4) Y C17 C14 C15 C16 . . . . -178.3(3) Y C14 C15 C16 C11 . . . . 2.9(4) Y C12 C11 C16 C15 . . . . -5.1(4) Y B1 C11 C16 C15 . . . . -176.4(3) Y C15 C14 C17 N110 . . . . -145.2(3) Y C13 C14 C17 N110 . . . . 35.8(4) Y C15 C14 C17 N111 . . . . 30.5(4) Y C13 C14 C17 N111 . . . . -148.5(3) Y C21 B1 C21 C26 2_655 . . . -98.5(2) Y C11 B1 C21 C26 2_655 . . . 23.3(3) Y C11 B1 C21 C26 . . . . 140.7(2) Y C21 B1 C21 C22 2_655 . . . 74.4(2) Y C11 B1 C21 C22 2_655 . . . -163.8(2) Y C11 B1 C21 C22 . . . . -46.4(3) Y C26 C21 C22 C23 . . . . -4.3(4) Y B1 C21 C22 C23 . . . . -178.0(2) Y C21 C22 C23 C24 . . . . 1.9(4) Y C22 C23 C24 C25 . . . . 3.0(4) Y C22 C23 C24 C27 . . . . -177.7(3) Y C23 C24 C25 C26 . . . . -5.2(4) Y C27 C24 C25 C26 . . . . 175.4(3) Y C24 C25 C26 C21 . . . . 2.9(4) Y C22 C21 C26 C25 . . . . 1.9(4) Y B1 C21 C26 C25 . . . . 175.3(3) Y C23 C24 C27 N210 . . . . 3.0(4) Y C25 C24 C27 N210 . . . . -177.7(3) Y C23 C24 C27 N211 . . . . 179.7(2) Y C25 C24 C27 N211 . . . . -1.0(4) Y N111 C17 N110 C18 . . . . 3.1(5) Y C14 C17 N110 C18 . . . . 178.4(3) Y N112 C18 N110 C17 . . . . -4.2(6) Y N114 C18 N110 C17 . . . . -178.9(3) Y N110 C17 N111 C19 . . . . -5.0(4) Y C14 C17 N111 C19 . . . . 179.6(3) Y N112 C19 N111 C17 . . . . 8.3(5) Y N113 C19 N111 C17 . . . . -176.5(3) Y N110 C18 N112 C19 . . . . 6.9(6) Y N114 C18 N112 C19 . . . . -178.3(3) Y N113 C19 N112 C18 . . . . 175.7(4) Y N111 C19 N112 C18 . . . . -9.1(5) Y N211 C27 N210 C28 . . . . 0.3(4) Y C24 C27 N210 C28 . . . . 176.9(3) Y N212 C28 N210 C27 . . . . -2.7(5) Y N214 C28 N210 C27 . . . . -178.5(3) Y N213 C29 N211 C27 . . . . 178.3(2) Y N212 C29 N211 C27 . . . . -2.8(4) Y N210 C27 N211 C29 . . . . 2.2(4) Y C24 C27 N211 C29 . . . . -174.3(2) Y N210 C28 N212 C29 . . . . 2.2(5) Y N214 C28 N212 C29 . . . . 177.9(3) Y N213 C29 N212 C28 . . . . 179.6(3) Y N211 C29 N212 C28 . . . . 0.7(4) Y loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N113 H11B N212 0.87 2.16 3.018(3) 171.1 3_766 N114 H11C N112 0.87 2.10 2.973(4) 176.9 3_656 N213 H21A N211 0.87 2.22 3.082(3) 170.3 2_755 N214 H21D N111 0.87 2.15 3.020(4) 178.6 3_766 _diffrn_measured_fraction_theta_max 0.955 _diffrn_reflns_theta_full 55.95 _diffrn_measured_fraction_theta_full 0.955 _refine_diff_density_max 0.175 _refine_diff_density_min -0.243 _refine_diff_density_rms 0.067 #===END OF THE CIF FILE