# Supplementary Material (ESI) for PCCP # This journal is (c) the Owner Societies 2010 data_General _audit_creation_date 'Sun Mar 7 17:13:20 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_CN-BFlAB #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C43 H34 N4 ' _chemical_formula_moiety 'C43 H34 N4 ' _chemical_formula_weight 606.77 _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 16.5817(3) _cell_length_b 11.9938(2) _cell_length_c 17.3483(3) _cell_angle_alpha 90 _cell_angle_beta 100.1372(7) _cell_angle_gamma 90 _cell_volume 3396.3(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 50331 _cell_measurement_theta_min 3.4 _cell_measurement_theta_max 71.6 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prism' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.187 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.540 _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 65569 _diffrn_reflns_av_R_equivalents 0.036 _diffrn_reflns_theta_max 71.67 _diffrn_measured_fraction_theta_max 0.9917 _diffrn_reflns_theta_full 71.67 _diffrn_measured_fraction_theta_full 0.9917 _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 21 #------------------------------------------------------------------------------ # 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 6586 _reflns_number_gt 5010 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0493 _refine_ls_wR_factor_ref 0.1623 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 6586 _refine_ls_number_parameters 424 _refine_ls_goodness_of_fit_ref 2.112 _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 0.0073 _refine_diff_density_max 0.15 _refine_diff_density_min -0.18 _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) ; '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 N(1) N 0.33679(9) -0.0524(1) 0.20439(8) 0.0668(4) Uani 1.00 d . . . N(2) N 0.5453(1) -0.2528(1) 0.02485(9) 0.0780(5) Uani 1.00 d . . . N(3) N 0.5684(1) -0.3506(1) 0.03731(9) 0.0806(5) Uani 1.00 d . . . N(4) N 0.8704(1) -0.4839(2) -0.1655(1) 0.1117(8) Uani 1.00 d . . . C(1) C 0.3853(1) -0.1076(1) 0.15796(9) 0.0614(5) Uani 1.00 d . . . C(2) C 0.4160(1) -0.2139(1) 0.17826(10) 0.0700(5) Uani 1.00 d . . . C(3) C 0.4665(1) -0.2668(1) 0.1354(1) 0.0717(5) Uani 1.00 d . . . C(4) C 0.4874(1) -0.2147(1) 0.07004(9) 0.0666(5) Uani 1.00 d . . . C(5) C 0.4542(1) -0.1115(1) 0.04784(10) 0.0724(6) Uani 1.00 d . . . C(6) C 0.4037(1) -0.0578(1) 0.09069(10) 0.0706(5) Uani 1.00 d . . . C(7) C 0.6330(1) -0.3787(2) -0.0057(1) 0.0755(6) Uani 1.00 d . . . C(8) C 0.6406(1) -0.4868(2) -0.0281(1) 0.0948(8) Uani 1.00 d . . . C(9) C 0.7008(1) -0.5153(2) -0.0700(1) 0.0934(8) Uani 1.00 d . . . C(10) C 0.7556(1) -0.4365(2) -0.0876(1) 0.0770(6) Uani 1.00 d . . . C(11) C 0.7491(1) -0.3279(2) -0.0635(1) 0.0818(6) Uani 1.00 d . . . C(12) C 0.6864(1) -0.2986(2) -0.0231(1) 0.0774(6) Uani 1.00 d . . . C(13) C 0.8188(1) -0.4657(2) -0.1308(1) 0.0884(7) Uani 1.00 d . . . C(21) C 0.42270(9) 0.2312(1) 0.24478(9) 0.0551(4) Uani 1.00 d . . . C(22) C 0.41841(10) 0.1191(1) 0.22502(9) 0.0594(5) Uani 1.00 d . . . C(23) C 0.34357(10) 0.0647(1) 0.21839(9) 0.0594(5) Uani 1.00 d . . . C(24) C 0.2738(1) 0.1235(1) 0.2297(1) 0.0661(5) Uani 1.00 d . . . C(25) C 0.27876(10) 0.2345(1) 0.25097(10) 0.0624(5) Uani 1.00 d . . . C(26) C 0.35362(9) 0.2887(1) 0.25902(9) 0.0549(4) Uani 1.00 d . . . C(27) C 0.3779(1) 0.4022(1) 0.28416(9) 0.0574(4) Uani 1.00 d . . . C(28) C 0.3334(1) 0.4892(1) 0.3090(1) 0.0688(5) Uani 1.00 d . . . C(29) C 0.3738(1) 0.5866(1) 0.3347(1) 0.0824(7) Uani 1.00 d . . . C(30) C 0.4563(1) 0.5972(2) 0.3357(1) 0.0879(7) Uani 1.00 d . . . C(31) C 0.5012(1) 0.5119(2) 0.3093(1) 0.0763(6) Uani 1.00 d . . . C(32) C 0.46189(10) 0.4134(1) 0.28432(9) 0.0600(5) Uani 1.00 d . . . C(33) C 0.49754(9) 0.3066(1) 0.25717(9) 0.0589(5) Uani 1.00 d . . . C(34) C 0.5302(1) 0.3241(2) 0.1808(1) 0.0815(6) Uani 1.00 d . . . C(35) C 0.5654(1) 0.2608(2) 0.3206(1) 0.0769(6) Uani 1.00 d . . . C(41) C 0.23652(9) -0.1550(1) 0.36543(8) 0.0549(4) Uani 1.00 d . . . C(42) C 0.28829(10) -0.0957(1) 0.32643(9) 0.0598(5) Uani 1.00 d . . . C(43) C 0.28568(10) -0.1153(1) 0.24687(9) 0.0590(5) Uani 1.00 d . . . C(44) C 0.2321(1) -0.1940(1) 0.20776(9) 0.0640(5) Uani 1.00 d . . . C(45) C 0.1814(1) -0.2547(1) 0.24677(10) 0.0631(5) Uani 1.00 d . . . C(46) C 0.18360(9) -0.2351(1) 0.32607(9) 0.0562(4) Uani 1.00 d . . . C(47) C 0.13666(10) -0.2845(1) 0.3814(1) 0.0634(5) Uani 1.00 d . . . C(48) C 0.0767(1) -0.3669(1) 0.3712(1) 0.0837(7) Uani 1.00 d . . . C(49) C 0.0402(2) -0.3946(2) 0.4345(2) 0.1093(9) Uani 1.00 d . . . C(50) C 0.0635(2) -0.3419(2) 0.5055(2) 0.121(1) Uani 1.00 d . . . C(51) C 0.1228(2) -0.2611(2) 0.5164(1) 0.0979(8) Uani 1.00 d . . . C(52) C 0.1606(1) -0.2321(1) 0.4540(1) 0.0697(5) Uani 1.00 d . . . C(53) C 0.2270(1) -0.1468(1) 0.45068(9) 0.0652(5) Uani 1.00 d . . . C(54) C 0.2013(1) -0.0290(2) 0.4714(1) 0.0867(7) Uani 1.00 d . . . C(55) C 0.3066(1) -0.1786(2) 0.5051(1) 0.0970(7) Uani 1.00 d . . . H(2) H 0.4017 -0.2502 0.2226 0.0840 Uiso 1.00 calc . . . H(3) H 0.4873 -0.3389 0.1503 0.0860 Uiso 1.00 calc . . . H(5) H 0.4666 -0.0769 0.0020 0.0869 Uiso 1.00 calc . . . H(6) H 0.3814 0.0131 0.0745 0.0847 Uiso 1.00 calc . . . H(8) H 0.6045 -0.5422 -0.0148 0.1137 Uiso 1.00 calc . . . H(9) H 0.7046 -0.5901 -0.0871 0.1121 Uiso 1.00 calc . . . H(11) H 0.7871 -0.2732 -0.0742 0.0981 Uiso 1.00 calc . . . H(12) H 0.6806 -0.2234 -0.0077 0.0929 Uiso 1.00 calc . . . H(22) H 0.4658 0.0802 0.2162 0.0713 Uiso 1.00 calc . . . H(24) H 0.2223 0.0866 0.2227 0.0793 Uiso 1.00 calc . . . H(25) H 0.2314 0.2734 0.2600 0.0749 Uiso 1.00 calc . . . H(28) H 0.2763 0.4818 0.3084 0.0826 Uiso 1.00 calc . . . H(29) H 0.3442 0.6468 0.3518 0.0988 Uiso 1.00 calc . . . H(30) H 0.4833 0.6641 0.3549 0.1055 Uiso 1.00 calc . . . H(31) H 0.5579 0.5211 0.3085 0.0916 Uiso 1.00 calc . . . H(34a) H 0.5520 0.2560 0.1655 0.0977 Uiso 1.00 calc . . . H(34b) H 0.4868 0.3480 0.1409 0.0977 Uiso 1.00 calc . . . H(34c) H 0.5720 0.3792 0.1885 0.0977 Uiso 1.00 calc . . . H(35a) H 0.5436 0.2456 0.3666 0.0923 Uiso 1.00 calc . . . H(35b) H 0.5866 0.1940 0.3025 0.0923 Uiso 1.00 calc . . . H(35c) H 0.6080 0.3143 0.3320 0.0923 Uiso 1.00 calc . . . H(42) H 0.3252 -0.0424 0.3534 0.0717 Uiso 1.00 calc . . . H(44) H 0.2304 -0.2062 0.1534 0.0768 Uiso 1.00 calc . . . H(45) H 0.1454 -0.3092 0.2199 0.0757 Uiso 1.00 calc . . . H(48) H 0.0611 -0.4031 0.3221 0.1004 Uiso 1.00 calc . . . H(49) H -0.0011 -0.4503 0.4290 0.1312 Uiso 1.00 calc . . . H(50) H 0.0376 -0.3622 0.5482 0.1447 Uiso 1.00 calc . . . H(51) H 0.1378 -0.2255 0.5657 0.1175 Uiso 1.00 calc . . . H(54a) H 0.2432 0.0226 0.4650 0.1041 Uiso 1.00 calc . . . H(54b) H 0.1519 -0.0090 0.4377 0.1041 Uiso 1.00 calc . . . H(54c) H 0.1931 -0.0277 0.5242 0.1041 Uiso 1.00 calc . . . H(55a) H 0.3214 -0.2526 0.4940 0.1164 Uiso 1.00 calc . . . H(55b) H 0.3489 -0.1288 0.4972 0.1164 Uiso 1.00 calc . . . H(55c) H 0.2988 -0.1741 0.5580 0.1164 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 N(1) 0.0740(10) 0.0591(8) 0.0725(9) -0.0089(7) 0.0272(7) -0.0002(6) N(2) 0.092(1) 0.0754(10) 0.0662(9) 0.0034(8) 0.0119(8) -0.0054(7) N(3) 0.084(1) 0.086(1) 0.0723(10) -0.0046(9) 0.0162(8) -0.0012(8) N(4) 0.091(1) 0.117(2) 0.129(2) 0.001(1) 0.026(1) -0.041(1) C(1) 0.065(1) 0.0626(9) 0.0582(9) -0.0052(8) 0.0145(8) 0.0000(7) C(2) 0.080(1) 0.069(1) 0.0647(10) 0.0015(9) 0.0228(9) 0.0117(8) C(3) 0.079(1) 0.0667(10) 0.070(1) 0.0030(9) 0.0160(9) 0.0067(8) C(4) 0.070(1) 0.074(1) 0.0579(9) -0.0042(9) 0.0153(8) -0.0060(8) C(5) 0.088(1) 0.073(1) 0.0599(10) -0.0059(9) 0.0227(9) 0.0045(8) C(6) 0.084(1) 0.0657(10) 0.0641(10) -0.0005(9) 0.0174(9) 0.0083(8) C(7) 0.075(1) 0.083(1) 0.067(1) 0.0029(10) 0.0073(9) -0.0028(9) C(8) 0.090(2) 0.081(1) 0.114(2) 0.000(1) 0.021(1) -0.012(1) C(9) 0.085(1) 0.086(1) 0.109(2) 0.010(1) 0.017(1) -0.019(1) C(10) 0.074(1) 0.081(1) 0.072(1) 0.0119(10) 0.0029(9) -0.0124(9) C(11) 0.090(1) 0.086(1) 0.068(1) 0.002(1) 0.0112(10) -0.0063(9) C(12) 0.095(1) 0.072(1) 0.064(1) 0.010(1) 0.0109(10) -0.0106(8) C(13) 0.079(1) 0.095(1) 0.089(1) 0.006(1) 0.008(1) -0.027(1) C(21) 0.0453(8) 0.0622(9) 0.0575(8) -0.0023(7) 0.0081(7) 0.0061(7) C(22) 0.0505(9) 0.0630(9) 0.0659(9) 0.0003(7) 0.0134(7) 0.0013(7) C(23) 0.0578(10) 0.0575(9) 0.0639(9) -0.0041(7) 0.0136(7) 0.0045(7) C(24) 0.0499(10) 0.0668(10) 0.082(1) -0.0074(8) 0.0138(8) 0.0082(8) C(25) 0.0482(9) 0.0642(9) 0.077(1) 0.0011(7) 0.0157(8) 0.0074(8) C(26) 0.0471(9) 0.0589(9) 0.0590(9) -0.0016(7) 0.0101(7) 0.0066(6) C(27) 0.0582(10) 0.0577(9) 0.0551(8) -0.0008(7) 0.0071(7) 0.0084(7) C(28) 0.074(1) 0.0622(10) 0.070(1) 0.0077(8) 0.0134(9) 0.0078(8) C(29) 0.100(2) 0.059(1) 0.086(1) 0.005(1) 0.010(1) 0.0035(9) C(30) 0.098(2) 0.064(1) 0.094(1) -0.011(1) -0.003(1) 0.0017(10) C(31) 0.066(1) 0.069(1) 0.088(1) -0.0128(9) -0.0029(9) 0.0079(9) C(32) 0.0548(10) 0.0652(10) 0.0572(9) -0.0047(7) 0.0022(7) 0.0095(7) C(33) 0.0450(9) 0.0692(10) 0.0610(9) -0.0049(7) 0.0055(7) 0.0071(7) C(34) 0.061(1) 0.109(1) 0.076(1) -0.016(1) 0.0167(9) 0.006(1) C(35) 0.053(1) 0.088(1) 0.084(1) 0.0016(9) -0.0031(9) 0.0082(9) C(41) 0.0590(9) 0.0522(8) 0.0527(8) 0.0033(7) 0.0076(7) 0.0015(6) C(42) 0.060(1) 0.0569(9) 0.0602(9) -0.0077(7) 0.0055(7) -0.0032(7) C(43) 0.0614(10) 0.0575(9) 0.0598(9) -0.0066(7) 0.0149(8) 0.0018(7) C(44) 0.070(1) 0.0676(10) 0.0555(9) -0.0093(8) 0.0131(8) -0.0070(7) C(45) 0.063(1) 0.0599(9) 0.0657(10) -0.0096(8) 0.0090(8) -0.0097(7) C(46) 0.0568(9) 0.0506(8) 0.0616(9) 0.0014(7) 0.0120(7) 0.0017(6) C(47) 0.060(1) 0.0535(9) 0.080(1) 0.0060(7) 0.0197(8) 0.0108(8) C(48) 0.079(1) 0.064(1) 0.113(2) -0.0066(9) 0.032(1) 0.0097(10) C(49) 0.106(2) 0.082(1) 0.155(2) -0.011(1) 0.064(2) 0.023(1) C(50) 0.147(2) 0.100(2) 0.136(2) 0.000(2) 0.085(2) 0.025(2) C(51) 0.126(2) 0.092(1) 0.088(1) 0.006(1) 0.051(1) 0.014(1) C(52) 0.079(1) 0.0662(10) 0.067(1) 0.0117(9) 0.0238(9) 0.0138(8) C(53) 0.075(1) 0.0678(10) 0.0517(9) 0.0053(8) 0.0089(8) 0.0035(7) C(54) 0.118(2) 0.077(1) 0.067(1) 0.007(1) 0.020(1) -0.0115(9) C(55) 0.098(2) 0.123(2) 0.064(1) 0.010(1) -0.002(1) 0.015(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 N(1) C(1) 1.400(2) . . yes N(1) C(23) 1.426(2) . . yes N(1) C(43) 1.432(2) . . yes N(2) N(3) 1.241(2) . . yes N(2) C(4) 1.419(2) . . yes N(3) C(7) 1.449(2) . . yes N(4) C(13) 1.151(2) . . yes C(1) C(2) 1.395(2) . . yes C(1) C(6) 1.392(2) . . yes C(2) C(3) 1.370(2) . . yes C(3) C(4) 1.390(2) . . yes C(4) C(5) 1.382(2) . . yes C(5) C(6) 1.373(2) . . yes C(7) C(8) 1.365(3) . . yes C(7) C(12) 1.376(3) . . yes C(8) C(9) 1.377(3) . . yes C(9) C(10) 1.381(3) . . yes C(10) C(11) 1.379(3) . . yes C(10) C(13) 1.436(3) . . yes C(11) C(12) 1.396(2) . . yes C(21) C(22) 1.386(2) . . yes C(21) C(26) 1.396(2) . . yes C(21) C(33) 1.520(2) . . yes C(22) C(23) 1.389(2) . . yes C(23) C(24) 1.398(2) . . yes C(24) C(25) 1.381(2) . . yes C(25) C(26) 1.386(2) . . yes C(26) C(27) 1.465(2) . . yes C(27) C(28) 1.389(2) . . yes C(27) C(32) 1.398(2) . . yes C(28) C(29) 1.381(2) . . yes C(29) C(30) 1.370(3) . . yes C(30) C(31) 1.389(3) . . yes C(31) C(32) 1.382(2) . . yes C(32) C(33) 1.520(2) . . yes C(33) C(34) 1.532(2) . . yes C(33) C(35) 1.530(2) . . yes C(41) C(42) 1.380(2) . . yes C(41) C(46) 1.395(2) . . yes C(41) C(53) 1.518(2) . . yes C(42) C(43) 1.393(2) . . yes C(43) C(44) 1.389(2) . . yes C(44) C(45) 1.377(2) . . yes C(45) C(46) 1.390(2) . . yes C(46) C(47) 1.464(2) . . yes C(47) C(48) 1.391(2) . . yes C(47) C(52) 1.401(2) . . yes C(48) C(49) 1.385(3) . . yes C(49) C(50) 1.378(4) . . yes C(50) C(51) 1.370(3) . . yes C(51) C(52) 1.385(2) . . yes C(52) C(53) 1.512(2) . . yes C(53) C(54) 1.537(2) . . yes C(53) C(55) 1.530(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) 121.8(1) . . . yes C(1) N(1) C(43) 119.9(1) . . . yes C(23) N(1) C(43) 117.8(1) . . . yes N(3) N(2) C(4) 115.2(2) . . . yes N(2) N(3) C(7) 111.3(2) . . . yes N(1) C(1) C(2) 120.5(1) . . . yes N(1) C(1) C(6) 120.8(2) . . . yes C(2) C(1) C(6) 118.6(1) . . . yes C(1) C(2) C(3) 121.2(1) . . . yes C(2) C(3) C(4) 119.9(2) . . . yes N(2) C(4) C(3) 126.6(2) . . . yes N(2) C(4) C(5) 114.2(1) . . . yes C(3) C(4) C(5) 119.1(2) . . . yes C(4) C(5) C(6) 121.3(2) . . . yes C(1) C(6) C(5) 119.9(2) . . . yes N(3) C(7) C(8) 118.8(2) . . . yes N(3) C(7) C(12) 120.9(2) . . . yes C(8) C(7) C(12) 120.3(2) . . . yes C(7) C(8) C(9) 119.8(2) . . . yes C(8) C(9) C(10) 120.8(2) . . . yes C(9) C(10) C(11) 119.4(2) . . . yes C(9) C(10) C(13) 121.2(2) . . . yes C(11) C(10) C(13) 119.5(2) . . . yes C(10) C(11) C(12) 119.6(2) . . . yes C(7) C(12) C(11) 119.9(2) . . . yes N(4) C(13) C(10) 176.8(2) . . . yes C(22) C(21) C(26) 121.0(1) . . . yes C(22) C(21) C(33) 128.1(1) . . . yes C(26) C(21) C(33) 110.9(1) . . . yes C(21) C(22) C(23) 118.9(1) . . . yes N(1) C(23) C(22) 121.3(1) . . . yes N(1) C(23) C(24) 118.6(1) . . . yes C(22) C(23) C(24) 120.0(1) . . . yes C(23) C(24) C(25) 120.8(1) . . . yes C(24) C(25) C(26) 119.3(1) . . . yes C(21) C(26) C(25) 120.0(1) . . . yes C(21) C(26) C(27) 108.7(1) . . . yes C(25) C(26) C(27) 131.3(1) . . . yes C(26) C(27) C(28) 131.1(2) . . . yes C(26) C(27) C(32) 108.1(1) . . . yes C(28) C(27) C(32) 120.7(1) . . . yes C(27) C(28) C(29) 118.8(2) . . . yes C(28) C(29) C(30) 120.6(2) . . . yes C(29) C(30) C(31) 121.3(2) . . . yes C(30) C(31) C(32) 118.9(2) . . . yes C(27) C(32) C(31) 119.8(2) . . . yes C(27) C(32) C(33) 111.1(1) . . . yes C(31) C(32) C(33) 129.1(2) . . . yes C(21) C(33) C(32) 101.1(1) . . . yes C(21) C(33) C(34) 111.3(1) . . . yes C(21) C(33) C(35) 111.5(1) . . . yes C(32) C(33) C(34) 111.6(1) . . . yes C(32) C(33) C(35) 110.9(1) . . . yes C(34) C(33) C(35) 110.1(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) 119.0(1) . . . yes N(1) C(43) C(42) 120.2(1) . . . yes N(1) C(43) C(44) 119.5(1) . . . yes C(42) C(43) C(44) 120.3(1) . . . yes C(43) C(44) C(45) 120.9(1) . . . yes C(44) C(45) C(46) 119.0(1) . . . yes C(41) C(46) C(45) 120.4(1) . . . yes C(41) C(46) C(47) 108.6(1) . . . yes C(45) C(46) C(47) 131.0(1) . . . yes C(46) C(47) C(48) 130.9(2) . . . yes C(46) C(47) C(52) 108.0(1) . . . yes C(48) C(47) C(52) 121.1(2) . . . yes C(47) C(48) C(49) 118.1(2) . . . yes C(48) C(49) C(50) 120.5(2) . . . yes C(49) C(50) C(51) 121.9(2) . . . yes C(50) C(51) C(52) 118.9(2) . . . yes C(47) C(52) C(51) 119.6(2) . . . yes C(47) C(52) C(53) 111.2(1) . . . yes C(51) C(52) C(53) 129.2(2) . . . yes C(41) C(53) C(52) 101.3(1) . . . yes C(41) C(53) C(54) 111.6(1) . . . yes C(41) C(53) C(55) 111.1(1) . . . yes C(52) C(53) C(54) 112.3(1) . . . yes C(52) C(53) C(55) 111.3(1) . . . yes C(54) C(53) C(55) 109.2(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 N(4) C(45) 3.482(2) . 3_645 ? N(4) C(5) 3.588(3) . 2_645 ? C(2) C(30) 3.522(3) . 1_545 ? C(6) C(10) 3.596(3) . 4_445 ? C(11) C(25) 3.394(3) . 3_655 ? C(11) C(26) 3.549(2) . 3_655 ? C(35) C(55) 3.516(3) . 3_656 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------