# Supplementary Material (ESI) for PCCP # This journal is (c) the Owner Societies 2010 data_General _audit_creation_date 'Sun Mar 7 18:19:06 2010' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #------------------------------------------------------------------------------ # SUBMISSION DETAILS _publ_contact_author_name ' ENTER NAME' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' ENTER EMAIL ADDRESS ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #------------------------------------------------------------------------------ # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. Single Crystal Structure Analysis Software. Version 1.11. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #------------------------------------------------------------------------------ data_NO2-BFlAB #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C42 H34 N4 O2 ' _chemical_formula_moiety 'C42 H34 N4 O2 ' _chemical_formula_weight 626.76 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/a 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,-z 1/2+x,1/2-y,z _cell_length_a 16.5256(3) _cell_length_b 12.1737(2) _cell_length_c 17.4298(3) _cell_angle_alpha 90 _cell_angle_beta 100.7497(7) _cell_angle_gamma 90 _cell_volume 3444.9(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 50898 _cell_measurement_theta_min 3.4 _cell_measurement_theta_max 71.5 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prism' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.370 _exptl_crystal_size_mid 0.280 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.208 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.593 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5419 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_ambient_temperature 296 _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 66349 _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_theta_max 71.58 _diffrn_measured_fraction_theta_max 0.9932 _diffrn_reflns_theta_full 71.58 _diffrn_measured_fraction_theta_full 0.9932 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6680 _reflns_number_gt 5149 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0501 _refine_ls_wR_factor_ref 0.1629 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 6680 _refine_ls_number_parameters 433 _refine_ls_goodness_of_fit_ref 2.132 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0075 _refine_diff_density_max 0.14 _refine_diff_density_min -0.19 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.018 0.009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'O' 'O' 0.049 0.032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.031 0.018 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O(1) O 0.8458(1) -0.4332(1) -0.14177(10) 0.1189(6) Uani 1.00 d . . . O(2) O 0.8232(1) -0.5956(1) -0.1050(1) 0.1338(7) Uani 1.00 d . . . N(1) N 0.33184(8) -0.0453(1) 0.20832(8) 0.0740(4) Uani 1.00 d . . . N(2) N 0.53419(9) -0.2537(1) 0.02875(9) 0.0831(5) Uani 1.00 d . . . N(3) N 0.55894(9) -0.3484(1) 0.04645(9) 0.0871(5) Uani 1.00 d . . . N(4) N 0.8080(1) -0.4985(2) -0.10891(9) 0.0909(6) Uani 1.00 d . . . C(1) C 0.37952(10) -0.1008(1) 0.16212(9) 0.0695(5) Uani 1.00 d . . . C(2) C 0.4071(1) -0.2075(1) 0.18107(10) 0.0786(5) Uani 1.00 d . . . C(3) C 0.4560(1) -0.2619(1) 0.1385(1) 0.0789(5) Uani 1.00 d . . . C(4) C 0.4787(1) -0.2114(1) 0.07401(10) 0.0745(5) Uani 1.00 d . . . C(5) C 0.4496(1) -0.1068(2) 0.05373(10) 0.0802(6) Uani 1.00 d . . . C(6) C 0.4011(1) -0.0515(1) 0.09666(10) 0.0778(5) Uani 1.00 d . . . C(7) C 0.6217(1) -0.3834(2) 0.0043(1) 0.0794(5) Uani 1.00 d . . . C(8) C 0.6337(1) -0.4938(2) -0.0030(1) 0.1003(7) Uani 1.00 d . . . C(9) C 0.6935(1) -0.5314(2) -0.0410(1) 0.1008(7) Uani 1.00 d . . . C(10) C 0.7425(1) -0.4570(2) -0.07060(10) 0.0782(5) Uani 1.00 d . . . C(11) C 0.7329(1) -0.3467(2) -0.0633(1) 0.0848(6) Uani 1.00 d . . . C(12) C 0.6710(1) -0.3090(1) -0.0255(1) 0.0834(6) Uani 1.00 d . . . C(21) C 0.41668(9) 0.2353(1) 0.24727(9) 0.0643(4) Uani 1.00 d . . . C(22) C 0.41293(9) 0.1247(1) 0.22940(9) 0.0691(5) Uani 1.00 d . . . C(23) C 0.33781(9) 0.0700(1) 0.22097(9) 0.0678(5) Uani 1.00 d . . . C(24) C 0.26716(9) 0.1283(1) 0.2292(1) 0.0719(5) Uani 1.00 d . . . C(25) C 0.27120(9) 0.2376(1) 0.2486(1) 0.0714(5) Uani 1.00 d . . . C(26) C 0.34605(9) 0.2918(1) 0.25838(9) 0.0636(4) Uani 1.00 d . . . C(27) C 0.36935(10) 0.4051(1) 0.28250(9) 0.0671(5) Uani 1.00 d . . . C(28) C 0.3234(1) 0.4911(1) 0.3038(1) 0.0813(5) Uani 1.00 d . . . C(29) C 0.3634(1) 0.5877(1) 0.3299(1) 0.0964(7) Uani 1.00 d . . . C(30) C 0.4465(2) 0.5983(2) 0.3338(1) 0.1040(8) Uani 1.00 d . . . C(31) C 0.4926(1) 0.5142(2) 0.3106(1) 0.0906(6) Uani 1.00 d . . . C(32) C 0.45413(10) 0.4166(1) 0.28544(9) 0.0722(5) Uani 1.00 d . . . C(33) C 0.49126(9) 0.3110(1) 0.26030(9) 0.0706(5) Uani 1.00 d . . . C(34) C 0.5244(1) 0.3268(2) 0.1841(1) 0.0979(7) Uani 1.00 d . . . C(35) C 0.55996(10) 0.2680(2) 0.3245(1) 0.0888(6) Uani 1.00 d . . . C(41) C 0.23226(9) -0.1476(1) 0.36818(8) 0.0624(4) Uani 1.00 d . . . C(42) C 0.28359(10) -0.0885(1) 0.32947(9) 0.0674(5) Uani 1.00 d . . . C(43) C 0.27987(10) -0.1065(1) 0.25008(9) 0.0670(4) Uani 1.00 d . . . C(44) C 0.2252(1) -0.1831(1) 0.21077(9) 0.0733(5) Uani 1.00 d . . . C(45) C 0.17454(10) -0.2436(1) 0.24939(9) 0.0703(5) Uani 1.00 d . . . C(46) C 0.17838(9) -0.2254(1) 0.32850(9) 0.0626(4) Uani 1.00 d . . . C(47) C 0.13311(10) -0.2769(1) 0.38425(10) 0.0689(5) Uani 1.00 d . . . C(48) C 0.0740(1) -0.3584(1) 0.3738(1) 0.0894(6) Uani 1.00 d . . . C(49) C 0.0403(2) -0.3899(2) 0.4378(2) 0.1137(9) Uani 1.00 d . . . C(50) C 0.0655(2) -0.3418(2) 0.5092(2) 0.125(1) Uani 1.00 d . . . C(51) C 0.1243(2) -0.2606(2) 0.5195(1) 0.1069(8) Uani 1.00 d . . . C(52) C 0.1590(1) -0.2277(1) 0.45688(10) 0.0765(5) Uani 1.00 d . . . C(53) C 0.2245(1) -0.1417(1) 0.45366(9) 0.0738(5) Uani 1.00 d . . . C(54) C 0.1974(1) -0.0268(2) 0.4753(1) 0.0995(7) Uani 1.00 d . . . C(55) C 0.3059(1) -0.1735(2) 0.5066(1) 0.1102(8) Uani 1.00 d . . . H(2) H 0.3914 -0.2432 0.2245 0.0944 Uiso 1.00 calc . . . H(3) H 0.4746 -0.3342 0.1529 0.0947 Uiso 1.00 calc . . . H(5) H 0.4636 -0.0725 0.0090 0.0963 Uiso 1.00 calc . . . H(6) H 0.3822 0.0205 0.0818 0.0933 Uiso 1.00 calc . . . H(8) H 0.6003 -0.5445 0.0185 0.1203 Uiso 1.00 calc . . . H(9) H 0.7012 -0.6081 -0.0469 0.1210 Uiso 1.00 calc . . . H(11) H 0.7676 -0.2965 -0.0836 0.1018 Uiso 1.00 calc . . . H(12) H 0.6628 -0.2323 -0.0202 0.1001 Uiso 1.00 calc . . . H(22) H 0.4612 0.0862 0.2229 0.0829 Uiso 1.00 calc . . . H(24) H 0.2155 0.0916 0.2213 0.0863 Uiso 1.00 calc . . . H(25) H 0.2229 0.2759 0.2553 0.0857 Uiso 1.00 calc . . . H(28) H 0.2656 0.4840 0.3006 0.0975 Uiso 1.00 calc . . . H(29) H 0.3328 0.6473 0.3452 0.1157 Uiso 1.00 calc . . . H(30) H 0.4730 0.6648 0.3529 0.1248 Uiso 1.00 calc . . . H(31) H 0.5500 0.5234 0.3120 0.1087 Uiso 1.00 calc . . . H(34a) H 0.5394 0.2575 0.1659 0.1175 Uiso 1.00 calc . . . H(34b) H 0.4830 0.3593 0.1457 0.1175 Uiso 1.00 calc . . . H(34c) H 0.5714 0.3734 0.1937 0.1175 Uiso 1.00 calc . . . H(35a) H 0.5404 0.2633 0.3723 0.1065 Uiso 1.00 calc . . . H(35b) H 0.5766 0.1972 0.3105 0.1065 Uiso 1.00 calc . . . H(35c) H 0.6056 0.3167 0.3305 0.1065 Uiso 1.00 calc . . . H(42) H 0.3209 -0.0361 0.3567 0.0809 Uiso 1.00 calc . . . H(44) H 0.2226 -0.1942 0.1564 0.0879 Uiso 1.00 calc . . . H(45) H 0.1377 -0.2966 0.2223 0.0844 Uiso 1.00 calc . . . H(48) H 0.0569 -0.3921 0.3242 0.1072 Uiso 1.00 calc . . . H(49) H -0.0007 -0.4455 0.4318 0.1364 Uiso 1.00 calc . . . H(50) H 0.0419 -0.3648 0.5523 0.1505 Uiso 1.00 calc . . . H(51) H 0.1409 -0.2272 0.5692 0.1283 Uiso 1.00 calc . . . H(54a) H 0.2392 0.0250 0.4705 0.1194 Uiso 1.00 calc . . . H(54b) H 0.1478 -0.0071 0.4411 0.1194 Uiso 1.00 calc . . . H(54c) H 0.1885 -0.0274 0.5276 0.1194 Uiso 1.00 calc . . . H(55a) H 0.3248 -0.2413 0.4895 0.1322 Uiso 1.00 calc . . . H(55b) H 0.3458 -0.1181 0.5043 0.1322 Uiso 1.00 calc . . . H(55c) H 0.2976 -0.1810 0.5588 0.1322 Uiso 1.00 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O(1) 0.119(1) 0.136(1) 0.113(1) 0.0220(10) 0.0501(10) 0.0127(10) O(2) 0.147(2) 0.104(1) 0.163(2) 0.030(1) 0.061(1) -0.017(1) N(1) 0.0725(8) 0.0736(8) 0.0826(9) -0.0069(7) 0.0318(7) 0.0021(6) N(2) 0.0807(9) 0.093(1) 0.0762(9) 0.0048(8) 0.0158(7) -0.0045(8) N(3) 0.0770(10) 0.101(1) 0.0853(10) -0.0052(8) 0.0210(8) -0.0025(8) N(4) 0.095(1) 0.100(1) 0.0777(10) 0.0172(10) 0.0169(8) -0.0101(9) C(1) 0.0633(9) 0.078(1) 0.0694(9) -0.0031(8) 0.0194(7) 0.0027(7) C(2) 0.082(1) 0.083(1) 0.076(1) 0.0029(9) 0.0303(9) 0.0156(8) C(3) 0.076(1) 0.082(1) 0.083(1) 0.0038(8) 0.0248(9) 0.0095(9) C(4) 0.0672(10) 0.090(1) 0.0687(9) -0.0036(8) 0.0198(8) -0.0010(8) C(5) 0.081(1) 0.091(1) 0.072(1) -0.0015(9) 0.0248(9) 0.0109(8) C(6) 0.082(1) 0.081(1) 0.0727(10) 0.0003(9) 0.0219(8) 0.0108(8) C(7) 0.070(1) 0.096(1) 0.0721(10) -0.0018(9) 0.0132(8) -0.0059(9) C(8) 0.088(1) 0.090(1) 0.127(2) -0.003(1) 0.029(1) -0.005(1) C(9) 0.088(1) 0.093(1) 0.123(2) 0.001(1) 0.025(1) -0.018(1) C(10) 0.077(1) 0.090(1) 0.0657(9) 0.0113(9) 0.0082(8) -0.0105(8) C(11) 0.095(1) 0.092(1) 0.070(1) 0.0068(10) 0.0240(9) 0.0013(9) C(12) 0.095(1) 0.083(1) 0.074(1) 0.0094(10) 0.0209(9) -0.0048(8) C(21) 0.0487(8) 0.0787(10) 0.0653(8) -0.0026(7) 0.0102(6) 0.0073(7) C(22) 0.0513(8) 0.083(1) 0.0748(9) 0.0006(7) 0.0171(7) 0.0039(8) C(23) 0.0586(9) 0.0737(10) 0.0728(9) -0.0029(7) 0.0171(7) 0.0069(7) C(24) 0.0509(8) 0.077(1) 0.090(1) -0.0057(7) 0.0187(8) 0.0094(8) C(25) 0.0527(8) 0.078(1) 0.086(1) 0.0018(7) 0.0201(7) 0.0139(8) C(26) 0.0521(8) 0.0745(10) 0.0648(8) -0.0033(7) 0.0126(6) 0.0117(7) C(27) 0.0648(9) 0.0715(10) 0.0648(9) -0.0011(7) 0.0115(7) 0.0150(7) C(28) 0.084(1) 0.076(1) 0.085(1) 0.0029(9) 0.0180(9) 0.0171(9) C(29) 0.115(2) 0.070(1) 0.102(1) 0.001(1) 0.014(1) 0.0115(9) C(30) 0.109(2) 0.076(1) 0.117(2) -0.015(1) -0.004(1) 0.013(1) C(31) 0.078(1) 0.086(1) 0.101(1) -0.017(1) -0.0029(10) 0.018(1) C(32) 0.0640(9) 0.080(1) 0.0701(9) -0.0099(8) 0.0051(7) 0.0163(8) C(33) 0.0497(8) 0.089(1) 0.0714(9) -0.0071(7) 0.0071(7) 0.0112(8) C(34) 0.067(1) 0.144(2) 0.086(1) -0.027(1) 0.0205(9) 0.011(1) C(35) 0.0569(9) 0.109(1) 0.095(1) -0.0020(9) -0.0010(9) 0.012(1) C(41) 0.0618(9) 0.0668(9) 0.0590(8) 0.0030(7) 0.0121(7) 0.0032(6) C(42) 0.0653(9) 0.0708(9) 0.0656(9) -0.0056(7) 0.0108(7) -0.0013(7) C(43) 0.0634(9) 0.0714(9) 0.0689(9) -0.0044(7) 0.0195(7) 0.0042(7) C(44) 0.0696(10) 0.090(1) 0.0615(9) -0.0089(8) 0.0162(7) -0.0053(8) C(45) 0.0652(9) 0.079(1) 0.0686(9) -0.0105(8) 0.0174(7) -0.0070(7) C(46) 0.0600(8) 0.0648(9) 0.0651(8) 0.0036(7) 0.0171(7) 0.0028(7) C(47) 0.0671(9) 0.0640(9) 0.081(1) 0.0059(7) 0.0266(8) 0.0093(7) C(48) 0.087(1) 0.077(1) 0.113(1) -0.0043(9) 0.041(1) 0.0078(10) C(49) 0.117(2) 0.094(1) 0.149(2) -0.008(1) 0.073(2) 0.021(1) C(50) 0.159(2) 0.111(2) 0.129(2) -0.003(2) 0.086(2) 0.023(2) C(51) 0.139(2) 0.106(1) 0.089(1) 0.006(1) 0.056(1) 0.014(1) C(52) 0.088(1) 0.076(1) 0.0711(10) 0.0124(9) 0.0295(9) 0.0126(8) C(53) 0.084(1) 0.081(1) 0.0571(8) 0.0055(9) 0.0126(8) 0.0029(7) C(54) 0.135(2) 0.094(1) 0.073(1) 0.007(1) 0.026(1) -0.0123(9) C(55) 0.109(2) 0.141(2) 0.072(1) 0.007(1) -0.004(1) 0.018(1) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SAPI90 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O(1) N(4) 1.218(2) . . yes O(2) N(4) 1.208(2) . . yes N(1) C(1) 1.401(2) . . yes N(1) C(23) 1.421(2) . . yes N(1) C(43) 1.434(2) . . yes N(2) N(3) 1.242(2) . . yes N(2) C(4) 1.414(2) . . yes N(3) C(7) 1.443(2) . . yes N(4) C(10) 1.463(2) . . yes C(1) C(2) 1.396(2) . . yes C(1) C(6) 1.393(2) . . yes C(2) C(3) 1.367(2) . . yes C(3) C(4) 1.392(2) . . yes C(4) C(5) 1.383(2) . . yes C(5) C(6) 1.371(2) . . yes C(7) C(8) 1.367(3) . . yes C(7) C(12) 1.382(2) . . yes C(8) C(9) 1.367(3) . . yes C(9) C(10) 1.379(3) . . yes C(10) C(11) 1.360(2) . . yes C(11) C(12) 1.394(2) . . yes C(21) C(22) 1.380(2) . . yes C(21) C(26) 1.399(2) . . yes C(21) C(33) 1.522(2) . . yes C(22) C(23) 1.392(2) . . yes C(23) C(24) 1.396(2) . . yes C(24) C(25) 1.372(2) . . yes C(25) C(26) 1.384(2) . . yes C(26) C(27) 1.471(2) . . yes C(27) C(28) 1.385(2) . . yes C(27) C(32) 1.400(2) . . yes C(28) C(29) 1.383(3) . . yes C(29) C(30) 1.369(3) . . yes C(30) C(31) 1.381(3) . . yes C(31) C(32) 1.380(2) . . yes C(32) C(33) 1.524(2) . . yes C(33) C(34) 1.540(2) . . yes C(33) C(35) 1.530(2) . . yes C(41) C(42) 1.381(2) . . yes C(41) C(46) 1.392(2) . . yes C(41) C(53) 1.521(2) . . yes C(42) C(43) 1.391(2) . . yes C(43) C(44) 1.387(2) . . yes C(44) C(45) 1.381(2) . . yes C(45) C(46) 1.386(2) . . yes C(46) C(47) 1.472(2) . . yes C(47) C(48) 1.380(2) . . yes C(47) C(52) 1.393(2) . . yes C(48) C(49) 1.390(3) . . yes C(49) C(50) 1.368(4) . . yes C(50) C(51) 1.375(3) . . yes C(51) C(52) 1.383(2) . . yes C(52) C(53) 1.515(2) . . yes C(53) C(54) 1.536(2) . . yes C(53) C(55) 1.533(3) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C(1) N(1) C(23) 122.3(1) . . . yes C(1) N(1) C(43) 119.7(1) . . . yes C(23) N(1) C(43) 117.7(1) . . . yes N(3) N(2) C(4) 114.7(2) . . . yes N(2) N(3) C(7) 112.5(2) . . . yes O(1) N(4) O(2) 123.0(2) . . . yes O(1) N(4) C(10) 118.5(2) . . . yes O(2) N(4) C(10) 118.5(2) . . . yes N(1) C(1) C(2) 120.4(1) . . . yes N(1) C(1) C(6) 121.4(1) . . . yes C(2) C(1) C(6) 118.2(1) . . . yes C(1) C(2) C(3) 121.5(1) . . . yes C(2) C(3) C(4) 120.0(2) . . . yes N(2) C(4) C(3) 126.1(2) . . . yes N(2) C(4) C(5) 115.0(1) . . . yes C(3) C(4) C(5) 118.7(2) . . . yes C(4) C(5) C(6) 121.5(1) . . . yes C(1) C(6) C(5) 120.1(2) . . . yes N(3) C(7) C(8) 117.9(2) . . . yes N(3) C(7) C(12) 121.8(2) . . . yes C(8) C(7) C(12) 120.2(2) . . . yes C(7) C(8) C(9) 120.3(2) . . . yes C(8) C(9) C(10) 119.3(2) . . . yes N(4) C(10) C(9) 118.7(2) . . . yes N(4) C(10) C(11) 119.5(2) . . . yes C(9) C(10) C(11) 121.8(2) . . . yes C(10) C(11) C(12) 118.6(2) . . . yes C(7) C(12) C(11) 119.8(2) . . . yes C(22) C(21) C(26) 120.5(1) . . . yes C(22) C(21) C(33) 128.7(1) . . . yes C(26) C(21) C(33) 110.8(1) . . . yes C(21) C(22) C(23) 119.5(1) . . . yes N(1) C(23) C(22) 121.6(1) . . . yes N(1) C(23) C(24) 118.9(1) . . . yes C(22) C(23) C(24) 119.5(1) . . . yes C(23) C(24) C(25) 121.0(1) . . . yes C(24) C(25) C(26) 119.6(1) . . . yes C(21) C(26) C(25) 119.8(1) . . . yes C(21) C(26) C(27) 108.7(1) . . . yes C(25) C(26) C(27) 131.5(1) . . . yes C(26) C(27) C(28) 131.2(1) . . . yes C(26) C(27) C(32) 108.1(1) . . . yes C(28) C(27) C(32) 120.7(2) . . . yes C(27) C(28) C(29) 118.6(2) . . . yes C(28) C(29) C(30) 120.7(2) . . . yes C(29) C(30) C(31) 121.3(2) . . . yes C(30) C(31) C(32) 119.0(2) . . . yes C(27) C(32) C(31) 119.8(2) . . . yes C(27) C(32) C(33) 111.0(1) . . . yes C(31) C(32) C(33) 129.1(2) . . . yes C(21) C(33) C(32) 101.3(1) . . . yes C(21) C(33) C(34) 110.9(1) . . . yes C(21) C(33) C(35) 111.8(1) . . . yes C(32) C(33) C(34) 111.7(1) . . . yes C(32) C(33) C(35) 111.2(1) . . . yes C(34) C(33) C(35) 109.8(1) . . . yes C(42) C(41) C(46) 120.4(1) . . . yes C(42) C(41) C(53) 128.7(1) . . . yes C(46) C(41) C(53) 110.9(1) . . . yes C(41) C(42) C(43) 119.1(1) . . . yes N(1) C(43) C(42) 120.2(1) . . . yes N(1) C(43) C(44) 119.7(1) . . . yes C(42) C(43) C(44) 120.1(1) . . . yes C(43) C(44) C(45) 121.0(1) . . . yes C(44) C(45) C(46) 118.7(1) . . . yes C(41) C(46) C(45) 120.6(1) . . . yes C(41) C(46) C(47) 108.6(1) . . . yes C(45) C(46) C(47) 130.9(1) . . . yes C(46) C(47) C(48) 130.7(2) . . . yes C(46) C(47) C(52) 108.0(1) . . . yes C(48) C(47) C(52) 121.2(2) . . . yes C(47) C(48) C(49) 118.1(2) . . . yes C(48) C(49) C(50) 120.9(2) . . . yes C(49) C(50) C(51) 120.9(2) . . . yes C(50) C(51) C(52) 119.5(2) . . . yes C(47) C(52) C(51) 119.4(2) . . . yes C(47) C(52) C(53) 111.3(1) . . . yes C(51) C(52) C(53) 129.3(2) . . . yes C(41) C(53) C(52) 101.2(1) . . . yes C(41) C(53) C(54) 111.4(1) . . . yes C(41) C(53) C(55) 110.6(1) . . . yes C(52) C(53) C(54) 112.2(1) . . . yes C(52) C(53) C(55) 110.8(1) . . . yes C(54) C(53) C(55) 110.2(2) . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(1) C(25) 3.396(2) . 3_655 ? O(1) C(5) 3.551(3) . 4_545 ? O(2) N(2) 3.139(2) . 2_645 ? O(2) C(45) 3.194(2) . 3_645 ? O(2) C(44) 3.278(2) . 3_645 ? O(2) C(12) 3.442(3) . 2_645 ? O(2) C(4) 3.513(2) . 2_645 ? N(4) C(5) 3.561(2) . 4_545 ? C(2) C(30) 3.529(3) . 1_545 ? C(6) C(10) 3.540(3) . 4_445 ? C(11) C(26) 3.472(2) . 3_655 ? C(11) C(25) 3.481(2) . 3_655 ? C(35) C(55) 3.531(3) . 3_656 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------