# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (C) The Royal Society of Chemistry 2009 data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Frank Wurthner' _publ_contact_author_email WUERTHNER@CHEMIE.UNI-WUERZBURG.DE _publ_section_title ; Tailored merocyanine dyes for solution-processed BHJ solar cells ; loop_ _publ_author_name 'Frank Wurthner' 'Hannah Burckstummer' 'Marcel Gsanger' 'Nils M. Kronenberg' 'Klaus Meerholz' ; M.Stolte ; # Attachment 'B916181C_HB194.cif' data_HB194 _database_code_depnum_ccdc_archive 'CCDC 740220' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 2-{2-[2-(1,1-Dimethyl-5,6-dihydro-1H,4H-pyrrolo[3,2,1-ij] quinolin-2-ylidene)-ethylidene]-3-oxo-indan-1-ylidene} -malononitrile ; _chemical_name_common ; 2-(2-(2-(1,1-Dimethyl-5,6-dihydro-1H,4H-pyrrolo(3,2,1-ij) quinolin-2-ylidene)-ethylidene)-3-oxo-indan-1-ylidene) -malononitrile ; _chemical_melting_point ? _chemical_formula_moiety 'C27 H21 N3 O' _chemical_formula_sum 'C27 H21 N3 O' _chemical_formula_weight 403.47 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 0.0016 '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 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.1678(6) _cell_length_b 21.9108(17) _cell_length_c 23.0033(18) _cell_angle_alpha 90.00 _cell_angle_beta 94.1810(10) _cell_angle_gamma 90.00 _cell_volume 4105.8(5) _cell_formula_units_Z 8 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9988 _cell_measurement_theta_min 2.57 _cell_measurement_theta_max 24.79 _exptl_crystal_description block _exptl_crystal_colour dark _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.305 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1696 _exptl_absorpt_coefficient_mu 0.081 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6280725 _exptl_absorpt_correction_T_max 0.993 _exptl_absorpt_process_details 'SadAbs-2008/1 (Bruker, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator ; graphite CCD area detector phi omega scans ; _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 78805 _diffrn_reflns_av_R_equivalents 0.0622 _diffrn_reflns_av_sigmaI/netI 0.0390 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.29 _diffrn_reflns_theta_max 28.38 _reflns_number_total 10265 _reflns_number_gt 7623 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Smart-NT v. 5.63' _computing_cell_refinement 'Saint-NT v. 7.23' _computing_data_reduction 'Saint-NT v. 7.23' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in ShelxTL-97' _computing_publication_material 'XP in ShelxTL-97' _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^)+(0.0386P)^2^+1.3837P] 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 10265 _refine_ls_number_parameters 567 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0863 _refine_ls_R_factor_gt 0.0602 _refine_ls_wR_factor_ref 0.1309 _refine_ls_wR_factor_gt 0.1185 _refine_ls_goodness_of_fit_ref 1.127 _refine_ls_restrained_S_all 1.127 _refine_ls_shift/su_max 0.002 _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 C37A C 0.8796(4) 0.08229(12) -0.05352(10) 0.0389(6) Uani 0.798(5) 1 d P A 1 H37A H 0.8833 0.1089 -0.0882 0.047 Uiso 0.798(5) 1 calc PR A 1 H37B H 0.9905 0.0647 -0.0455 0.047 Uiso 0.798(5) 1 calc PR A 1 C37B C 0.7885(16) 0.1000(5) -0.0545(4) 0.0389(6) Uani 0.202(5) 1 d P A 2 H37C H 0.8661 0.1154 -0.0822 0.047 Uiso 0.202(5) 1 calc PR A 2 H37D H 0.6820 0.1201 -0.0651 0.047 Uiso 0.202(5) 1 calc PR A 2 C1 C 0.3863(2) 0.62788(8) 0.88540(8) 0.0316(4) Uani 1 1 d . . . C2 C 0.4451(2) 0.65832(8) 0.94364(7) 0.0327(4) Uani 1 1 d . . . C3 C 0.6312(2) 0.66841(9) 0.95051(8) 0.0408(4) Uani 1 1 d . . . H3A H 0.6621 0.6843 0.9896 0.061 Uiso 1 1 calc R . . H3B H 0.6628 0.6978 0.9212 0.061 Uiso 1 1 calc R . . H3C H 0.6876 0.6296 0.9451 0.061 Uiso 1 1 calc R . . C4 C 0.3538(3) 0.71860(9) 0.95229(8) 0.0418(5) Uani 1 1 d . . . H4A H 0.2351 0.7115 0.9473 0.063 Uiso 1 1 calc R . . H4B H 0.3852 0.7485 0.9234 0.063 Uiso 1 1 calc R . . H4C H 0.3827 0.7342 0.9916 0.063 Uiso 1 1 calc R . . C5 C 0.3961(2) 0.61090(8) 0.98696(8) 0.0350(4) Uani 1 1 d . . . C6 C 0.4162(3) 0.60779(9) 1.04683(8) 0.0428(5) Uani 1 1 d . . . H6A H 0.4690 0.6398 1.0688 0.051 Uiso 1 1 calc R . . C7 C 0.3571(3) 0.55654(10) 1.07455(9) 0.0499(6) Uani 1 1 d . . . H7A H 0.3701 0.5537 1.1158 0.060 Uiso 1 1 calc R . . C8 C 0.2798(3) 0.50973(10) 1.04274(9) 0.0490(6) Uani 1 1 d . . . H8A H 0.2405 0.4755 1.0629 0.059 Uiso 1 1 calc R . . C9 C 0.2580(2) 0.51132(9) 0.98198(9) 0.0404(5) Uani 1 1 d . . . C10 C 0.3194(2) 0.56308(8) 0.95701(8) 0.0355(4) Uani 1 1 d . . . C11 C 0.1757(3) 0.46409(9) 0.94281(10) 0.0484(5) Uani 1 1 d . . . H11A H 0.0834 0.4456 0.9622 0.058 Uiso 1 1 calc R . . H11B H 0.2550 0.4313 0.9354 0.058 Uiso 1 1 calc R . . C12 C 0.1113(3) 0.49260(9) 0.88507(10) 0.0471(5) Uani 1 1 d . . . H12A H 0.0701 0.4598 0.8583 0.057 Uiso 1 1 calc R . . H12B H 0.0177 0.5197 0.8921 0.057 Uiso 1 1 calc R . . C13 C 0.2407(2) 0.52933(9) 0.85585(9) 0.0412(5) Uani 1 1 d . . . H13A H 0.3270 0.5016 0.8432 0.049 Uiso 1 1 calc R . . H13B H 0.1896 0.5503 0.8210 0.049 Uiso 1 1 calc R . . C14 C 0.3974(2) 0.64813(8) 0.82855(8) 0.0335(4) Uani 1 1 d . . . H14A H 0.3516 0.6230 0.7979 0.040 Uiso 1 1 calc R . . C15 C 0.4702(2) 0.70237(8) 0.81332(8) 0.0323(4) Uani 1 1 d . . . H15A H 0.5157 0.7274 0.8442 0.039 Uiso 1 1 calc R . . C16 C 0.4825(2) 0.72334(8) 0.75674(7) 0.0293(4) Uani 1 1 d . . . C17 C 0.5610(2) 0.77813(8) 0.73819(7) 0.0294(4) Uani 1 1 d . . . C18 C 0.5429(2) 0.78011(8) 0.67329(7) 0.0298(4) Uani 1 1 d . . . C19 C 0.4543(2) 0.72896(8) 0.65348(7) 0.0315(4) Uani 1 1 d . . . C20 C 0.4136(2) 0.69145(8) 0.70422(8) 0.0328(4) Uani 1 1 d . . . C21 C 0.4142(2) 0.71861(9) 0.59509(8) 0.0383(4) Uani 1 1 d . . . H21A H 0.3533 0.6835 0.5826 0.046 Uiso 1 1 calc R . . C22 C 0.4647(2) 0.76058(9) 0.55504(8) 0.0402(4) Uani 1 1 d . . . H22A H 0.4378 0.7546 0.5146 0.048 Uiso 1 1 calc R . . C23 C 0.5542(2) 0.81122(9) 0.57417(8) 0.0404(4) Uani 1 1 d . . . H23A H 0.5896 0.8394 0.5463 0.048 Uiso 1 1 calc R . . C24 C 0.5938(2) 0.82195(9) 0.63289(8) 0.0379(4) Uani 1 1 d . . . H24A H 0.6546 0.8572 0.6453 0.046 Uiso 1 1 calc R . . C25 C 0.6406(2) 0.82258(8) 0.77217(8) 0.0334(4) Uani 1 1 d . . . C26 C 0.8202(2) 0.09764(8) 0.10496(7) 0.0304(4) Uani 1 1 d . . . C27 C 0.7683(2) 0.04178(8) 0.13990(7) 0.0294(4) Uani 1 1 d . . . C28 C 0.6147(2) 0.05518(9) 0.17264(8) 0.0400(4) Uani 1 1 d . . . H28A H 0.5275 0.0710 0.1452 0.060 Uiso 1 1 calc R . . H28B H 0.6414 0.0856 0.2031 0.060 Uiso 1 1 calc R . . H28C H 0.5774 0.0175 0.1904 0.060 Uiso 1 1 calc R . . C29 C 0.9076(2) 0.01820(9) 0.18230(8) 0.0370(4) Uani 1 1 d . . . H29A H 1.0091 0.0155 0.1622 0.056 Uiso 1 1 calc R . . H29B H 0.8790 -0.0223 0.1965 0.056 Uiso 1 1 calc R . . H29C H 0.9238 0.0463 0.2153 0.056 Uiso 1 1 calc R . . C30 C 0.7273(2) -0.00386(8) 0.09122(7) 0.0292(4) Uani 1 1 d . . . C31 C 0.7515(2) 0.02337(7) 0.03862(7) 0.0290(4) Uani 1 1 d . . . C32 C 0.6748(2) -0.06357(8) 0.09136(8) 0.0350(4) Uani 1 1 d . . . H32A H 0.6574 -0.0840 0.1268 0.042 Uiso 1 1 calc R . . C33 C 0.6478(2) -0.09330(8) 0.03780(8) 0.0387(4) Uani 1 1 d . . . H33A H 0.6099 -0.1343 0.0370 0.046 Uiso 1 1 calc R . . C34 C 0.6750(2) -0.06452(9) -0.01408(8) 0.0387(4) Uani 1 1 d . . . H34A H 0.6572 -0.0863 -0.0497 0.046 Uiso 1 1 calc R . . C35 C 0.7279(2) -0.00421(8) -0.01523(7) 0.0339(4) Uani 1 1 d . A . C36 C 0.7634(3) 0.03181(10) -0.06820(8) 0.0449(5) Uani 1 1 d . . . H36A H 0.8106 0.0044 -0.0969 0.054 Uiso 1 1 calc R A 1 H36B H 0.6596 0.0488 -0.0864 0.054 Uiso 1 1 calc R A 1 C38 C 0.8411(3) 0.12166(9) -0.00193(8) 0.0458(5) Uani 1 1 d . . . H38A H 0.9354 0.1488 0.0089 0.055 Uiso 1 1 calc R A 1 H38B H 0.7445 0.1476 -0.0128 0.055 Uiso 1 1 calc R A 1 C39 C 0.8759(2) 0.15487(8) 0.12370(8) 0.0347(4) Uani 1 1 d . . . H39A H 0.9021 0.1833 0.0946 0.042 Uiso 1 1 calc R . . C40 C 0.8964(2) 0.17394(8) 0.18090(8) 0.0327(4) Uani 1 1 d . . . H40A H 0.8656 0.1466 0.2102 0.039 Uiso 1 1 calc R . . C41 C 0.9594(2) 0.23085(8) 0.19871(7) 0.0301(4) Uani 1 1 d . . . C42 C 1.0159(2) 0.27752(8) 0.15879(8) 0.0317(4) Uani 1 1 d . . . C43 C 1.0816(2) 0.32864(8) 0.19562(8) 0.0318(4) Uani 1 1 d . . . C44 C 1.0680(2) 0.31435(8) 0.25420(8) 0.0329(4) Uani 1 1 d . . . C45 C 0.9883(2) 0.25338(8) 0.25724(7) 0.0308(4) Uani 1 1 d . . . C46 C 1.1274(3) 0.35561(10) 0.29623(9) 0.0490(5) Uani 1 1 d . . . H46A H 1.1213 0.3471 0.3365 0.059 Uiso 1 1 calc R . . C47 C 1.1962(3) 0.40968(10) 0.27810(10) 0.0570(6) Uani 1 1 d . . . H47A H 1.2366 0.4382 0.3068 0.068 Uiso 1 1 calc R . . C48 C 1.2080(3) 0.42350(9) 0.22048(10) 0.0497(5) Uani 1 1 d . . . H48A H 1.2558 0.4610 0.2096 0.060 Uiso 1 1 calc R . . C49 C 1.1495(2) 0.38226(8) 0.17824(9) 0.0403(4) Uani 1 1 d . . . H49A H 1.1564 0.3910 0.1380 0.048 Uiso 1 1 calc R . . C50 C 0.9511(2) 0.22610(8) 0.30857(7) 0.0337(4) Uani 1 1 d . . . C51 C 0.8703(3) 0.16855(9) 0.31192(8) 0.0398(4) Uani 1 1 d . . . C52 C 0.9892(3) 0.25341(9) 0.36425(8) 0.0411(5) Uani 1 1 d . . . N1 N 0.31429(19) 0.57458(7) 0.89700(6) 0.0340(3) Uani 1 1 d . . . N2 N 0.80720(19) 0.08337(6) 0.04807(6) 0.0319(3) Uani 1 1 d . A . N3 N 0.8057(3) 0.12275(9) 0.31666(8) 0.0569(5) Uani 1 1 d . . . N4 N 1.0181(3) 0.27378(9) 0.40965(7) 0.0578(5) Uani 1 1 d . . . O1 O 0.33653(19) 0.64352(6) 0.70124(6) 0.0472(4) Uani 1 1 d . . . O2 O 1.01557(17) 0.27650(6) 0.10567(5) 0.0423(3) Uani 1 1 d . . . N5 N 0.6717(3) 0.82178(8) 0.88415(8) 0.0555(5) Uani 1 1 d . . . C53 C 0.6572(2) 0.82094(8) 0.83432(9) 0.0396(4) Uani 1 1 d . . . N6 N 0.7719(3) 0.91896(8) 0.73228(8) 0.0577(5) Uani 1 1 d . . . C54 C 0.7129(2) 0.87552(9) 0.74880(9) 0.0395(4) Uani 1 1 d . . . 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 C37A 0.0409(17) 0.0478(15) 0.0284(11) 0.0015(10) 0.0054(11) -0.0025(12) C37B 0.0409(17) 0.0478(15) 0.0284(11) 0.0015(10) 0.0054(11) -0.0025(12) C1 0.0303(9) 0.0293(9) 0.0357(9) -0.0024(7) 0.0063(7) 0.0012(7) C2 0.0356(10) 0.0329(9) 0.0300(9) -0.0011(7) 0.0045(7) 0.0030(7) C3 0.0383(11) 0.0446(11) 0.0391(10) 0.0025(8) -0.0001(8) 0.0000(9) C4 0.0536(13) 0.0369(10) 0.0353(10) -0.0009(8) 0.0049(9) 0.0115(9) C5 0.0356(10) 0.0350(10) 0.0357(10) 0.0022(8) 0.0105(8) 0.0089(8) C6 0.0496(12) 0.0439(11) 0.0359(10) 0.0020(8) 0.0087(9) 0.0142(9) C7 0.0593(14) 0.0529(13) 0.0398(11) 0.0116(10) 0.0193(10) 0.0234(11) C8 0.0514(13) 0.0423(12) 0.0566(13) 0.0180(10) 0.0277(10) 0.0155(10) C9 0.0339(10) 0.0357(10) 0.0538(12) 0.0082(9) 0.0176(9) 0.0087(8) C10 0.0329(10) 0.0357(10) 0.0395(10) 0.0038(8) 0.0127(8) 0.0081(8) C11 0.0415(12) 0.0356(11) 0.0698(14) 0.0090(10) 0.0171(10) 0.0004(9) C12 0.0382(11) 0.0380(11) 0.0660(14) 0.0017(10) 0.0095(10) -0.0054(9) C13 0.0420(11) 0.0341(10) 0.0480(11) -0.0058(8) 0.0070(9) -0.0059(8) C14 0.0368(10) 0.0316(9) 0.0324(9) -0.0035(7) 0.0039(7) -0.0017(8) C15 0.0326(9) 0.0315(9) 0.0328(9) -0.0050(7) 0.0022(7) 0.0005(7) C16 0.0304(9) 0.0261(8) 0.0315(9) -0.0025(7) 0.0021(7) -0.0001(7) C17 0.0271(9) 0.0265(8) 0.0347(9) -0.0028(7) 0.0027(7) 0.0044(7) C18 0.0274(9) 0.0280(9) 0.0343(9) -0.0003(7) 0.0031(7) 0.0041(7) C19 0.0331(9) 0.0294(9) 0.0319(9) -0.0009(7) 0.0018(7) 0.0027(7) C20 0.0355(10) 0.0293(9) 0.0334(9) -0.0024(7) 0.0016(7) -0.0006(7) C21 0.0411(11) 0.0375(10) 0.0358(10) -0.0033(8) 0.0004(8) -0.0007(8) C22 0.0434(11) 0.0474(11) 0.0299(9) -0.0003(8) 0.0027(8) 0.0063(9) C23 0.0423(11) 0.0428(11) 0.0371(10) 0.0080(8) 0.0096(8) 0.0031(9) C24 0.0389(11) 0.0337(10) 0.0417(10) 0.0005(8) 0.0070(8) -0.0029(8) C25 0.0364(10) 0.0258(9) 0.0377(10) -0.0027(7) 0.0003(8) 0.0014(7) C26 0.0339(9) 0.0293(9) 0.0278(8) -0.0011(7) 0.0012(7) 0.0023(7) C27 0.0338(9) 0.0272(8) 0.0271(8) -0.0011(7) 0.0008(7) -0.0002(7) C28 0.0382(11) 0.0434(11) 0.0390(10) -0.0054(8) 0.0073(8) 0.0003(8) C29 0.0394(11) 0.0367(10) 0.0341(9) 0.0006(8) -0.0039(8) 0.0025(8) C30 0.0281(9) 0.0282(8) 0.0310(9) -0.0012(7) 0.0000(7) 0.0034(7) C31 0.0294(9) 0.0263(8) 0.0310(9) -0.0020(7) 0.0001(7) 0.0027(7) C32 0.0345(10) 0.0312(9) 0.0386(10) 0.0039(7) -0.0011(8) 0.0016(8) C33 0.0379(11) 0.0278(9) 0.0489(11) -0.0035(8) -0.0071(8) 0.0007(8) C34 0.0402(11) 0.0355(10) 0.0390(10) -0.0104(8) -0.0069(8) 0.0056(8) C35 0.0363(10) 0.0343(9) 0.0305(9) -0.0038(7) -0.0015(7) 0.0051(8) C36 0.0586(14) 0.0482(12) 0.0280(9) -0.0053(8) 0.0041(9) 0.0026(10) C38 0.0709(15) 0.0360(10) 0.0310(10) 0.0047(8) 0.0069(9) -0.0058(10) C39 0.0436(11) 0.0290(9) 0.0314(9) 0.0002(7) 0.0017(8) -0.0018(8) C40 0.0355(10) 0.0292(9) 0.0334(9) -0.0004(7) 0.0031(7) 0.0009(7) C41 0.0311(9) 0.0288(9) 0.0303(9) -0.0030(7) 0.0020(7) 0.0022(7) C42 0.0313(9) 0.0313(9) 0.0322(9) -0.0024(7) 0.0007(7) 0.0020(7) C43 0.0309(9) 0.0277(9) 0.0367(9) -0.0034(7) 0.0028(7) 0.0031(7) C44 0.0318(9) 0.0304(9) 0.0366(9) -0.0046(7) 0.0032(7) 0.0023(7) C45 0.0311(9) 0.0288(9) 0.0326(9) -0.0033(7) 0.0026(7) 0.0046(7) C46 0.0636(14) 0.0449(12) 0.0389(11) -0.0109(9) 0.0068(10) -0.0123(10) C47 0.0764(17) 0.0429(12) 0.0525(13) -0.0192(10) 0.0112(12) -0.0209(11) C48 0.0611(14) 0.0321(10) 0.0574(13) -0.0072(9) 0.0147(11) -0.0110(10) C49 0.0469(12) 0.0319(10) 0.0432(11) -0.0013(8) 0.0104(9) 0.0004(8) C50 0.0398(10) 0.0312(9) 0.0305(9) -0.0033(7) 0.0041(7) 0.0049(8) C51 0.0509(12) 0.0399(11) 0.0295(9) -0.0009(8) 0.0093(8) 0.0023(9) C52 0.0548(13) 0.0359(10) 0.0330(10) 0.0014(8) 0.0060(9) 0.0072(9) N1 0.0348(8) 0.0321(8) 0.0359(8) 0.0001(6) 0.0082(6) -0.0019(6) N2 0.0413(9) 0.0272(7) 0.0272(7) -0.0001(6) 0.0017(6) -0.0012(6) N3 0.0827(15) 0.0451(11) 0.0447(10) 0.0007(8) 0.0168(10) -0.0122(10) N4 0.0899(15) 0.0509(11) 0.0323(9) -0.0035(8) 0.0021(9) 0.0079(10) O1 0.0657(10) 0.0364(7) 0.0386(7) -0.0019(6) -0.0024(7) -0.0194(7) O2 0.0534(9) 0.0432(8) 0.0303(7) -0.0002(6) 0.0023(6) -0.0090(6) N5 0.0845(15) 0.0375(10) 0.0426(10) -0.0095(8) -0.0078(9) -0.0043(9) C53 0.0471(12) 0.0263(9) 0.0441(11) -0.0064(8) -0.0053(9) -0.0013(8) N6 0.0719(14) 0.0383(10) 0.0612(12) 0.0030(9) -0.0077(10) -0.0163(9) C54 0.0429(11) 0.0300(10) 0.0443(11) -0.0037(8) -0.0053(9) -0.0037(8) _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 C37A C36 1.480(3) . ? C37A C38 1.519(3) . ? C37A H37A 0.9900 . ? C37A H37B 0.9900 . ? C37B C38 1.341(10) . ? C37B C36 1.537(11) . ? C37B H37C 0.9900 . ? C37B H37D 0.9900 . ? C1 N1 1.343(2) . ? C1 C14 1.390(2) . ? C1 C2 1.541(2) . ? C2 C5 1.514(2) . ? C2 C3 1.532(3) . ? C2 C4 1.537(2) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.377(3) . ? C5 C10 1.379(3) . ? C6 C7 1.394(3) . ? C6 H6A 0.9500 . ? C7 C8 1.385(3) . ? C7 H7A 0.9500 . ? C8 C9 1.396(3) . ? C8 H8A 0.9500 . ? C9 C10 1.382(3) . ? C9 C11 1.499(3) . ? C10 N1 1.401(2) . ? C11 C12 1.526(3) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.523(3) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 N1 1.469(2) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.386(2) . ? C14 H14A 0.9500 . ? C15 C16 1.391(2) . ? C15 H15A 0.9500 . ? C16 C17 1.440(2) . ? C16 C20 1.472(2) . ? C17 C25 1.381(2) . ? C17 C18 1.490(2) . ? C18 C24 1.391(2) . ? C18 C19 1.392(2) . ? C19 C21 1.378(2) . ? C19 C20 1.485(2) . ? C20 O1 1.224(2) . ? C21 C22 1.386(3) . ? C21 H21A 0.9500 . ? C22 C23 1.383(3) . ? C22 H22A 0.9500 . ? C23 C24 1.386(3) . ? C23 H23A 0.9500 . ? C24 H24A 0.9500 . ? C25 C54 1.425(3) . ? C25 C53 1.427(3) . ? C26 N2 1.342(2) . ? C26 C39 1.392(2) . ? C26 C27 1.541(2) . ? C27 C30 1.520(2) . ? C27 C29 1.533(2) . ? C27 C28 1.538(2) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C31 1.376(2) . ? C30 C32 1.377(2) . ? C31 C35 1.379(2) . ? C31 N2 1.403(2) . ? C32 C33 1.397(3) . ? C32 H32A 0.9500 . ? C33 C34 1.382(3) . ? C33 H33A 0.9500 . ? C34 C35 1.391(3) . ? C34 H34A 0.9500 . ? C35 C36 1.498(3) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C38 N2 1.466(2) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.379(2) . ? C39 H39A 0.9500 . ? C40 C41 1.399(2) . ? C40 H40A 0.9500 . ? C41 C45 1.437(2) . ? C41 C42 1.471(2) . ? C42 O2 1.222(2) . ? C42 C43 1.481(2) . ? C43 C49 1.371(3) . ? C43 C44 1.396(2) . ? C44 C46 1.385(3) . ? C44 C45 1.490(2) . ? C45 C50 1.377(2) . ? C46 C47 1.388(3) . ? C46 H46A 0.9500 . ? C47 C48 1.370(3) . ? C47 H47A 0.9500 . ? C48 C49 1.386(3) . ? C48 H48A 0.9500 . ? C49 H49A 0.9500 . ? C50 C52 1.427(3) . ? C50 C51 1.428(3) . ? C51 N3 1.143(3) . ? C52 N4 1.145(2) . ? N5 C53 1.144(2) . ? N6 C54 1.144(2) . ? 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 C36 C37A C38 115.9(2) . . ? C36 C37A H37A 108.3 . . ? C38 C37A H37A 108.3 . . ? C36 C37A H37B 108.3 . . ? C38 C37A H37B 108.3 . . ? H37A C37A H37B 107.4 . . ? C38 C37B C36 124.0(8) . . ? C38 C37B H37C 106.3 . . ? C36 C37B H37C 106.3 . . ? C38 C37B H37D 106.3 . . ? C36 C37B H37D 106.3 . . ? H37C C37B H37D 106.4 . . ? N1 C1 C14 121.59(16) . . ? N1 C1 C2 108.46(15) . . ? C14 C1 C2 129.95(16) . . ? C5 C2 C3 109.82(15) . . ? C5 C2 C4 110.52(14) . . ? C3 C2 C4 110.47(16) . . ? C5 C2 C1 101.23(14) . . ? C3 C2 C1 113.31(14) . . ? C4 C2 C1 111.15(15) . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 C10 118.61(18) . . ? C6 C5 C2 132.43(18) . . ? C10 C5 C2 108.96(16) . . ? C5 C6 C7 118.5(2) . . ? C5 C6 H6A 120.7 . . ? C7 C6 H6A 120.7 . . ? C8 C7 C6 120.94(19) . . ? C8 C7 H7A 119.5 . . ? C6 C7 H7A 119.5 . . ? C7 C8 C9 122.03(19) . . ? C7 C8 H8A 119.0 . . ? C9 C8 H8A 119.0 . . ? C10 C9 C8 114.37(19) . . ? C10 C9 C11 118.50(18) . . ? C8 C9 C11 127.12(18) . . ? C5 C10 C9 125.53(18) . . ? C5 C10 N1 109.61(16) . . ? C9 C10 N1 124.86(18) . . ? C9 C11 C12 110.58(17) . . ? C9 C11 H11A 109.5 . . ? C12 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? C12 C11 H11B 109.5 . . ? H11A C11 H11B 108.1 . . ? C13 C12 C11 113.22(18) . . ? C13 C12 H12A 108.9 . . ? C11 C12 H12A 108.9 . . ? C13 C12 H12B 108.9 . . ? C11 C12 H12B 108.9 . . ? H12A C12 H12B 107.7 . . ? N1 C13 C12 109.67(16) . . ? N1 C13 H13A 109.7 . . ? C12 C13 H13A 109.7 . . ? N1 C13 H13B 109.7 . . ? C12 C13 H13B 109.7 . . ? H13A C13 H13B 108.2 . . ? C15 C14 C1 124.76(17) . . ? C15 C14 H14A 117.6 . . ? C1 C14 H14A 117.6 . . ? C14 C15 C16 125.56(17) . . ? C14 C15 H15A 117.2 . . ? C16 C15 H15A 117.2 . . ? C15 C16 C17 128.08(16) . . ? C15 C16 C20 124.21(16) . . ? C17 C16 C20 107.71(14) . . ? C25 C17 C16 128.40(16) . . ? C25 C17 C18 123.69(16) . . ? C16 C17 C18 107.91(14) . . ? C24 C18 C19 119.06(16) . . ? C24 C18 C17 132.53(16) . . ? C19 C18 C17 108.39(15) . . ? C21 C19 C18 122.16(17) . . ? C21 C19 C20 128.61(17) . . ? C18 C19 C20 109.22(15) . . ? O1 C20 C16 128.16(16) . . ? O1 C20 C19 125.09(16) . . ? C16 C20 C19 106.76(15) . . ? C19 C21 C22 118.54(18) . . ? C19 C21 H21A 120.7 . . ? C22 C21 H21A 120.7 . . ? C23 C22 C21 119.80(18) . . ? C23 C22 H22A 120.1 . . ? C21 C22 H22A 120.1 . . ? C22 C23 C24 121.78(18) . . ? C22 C23 H23A 119.1 . . ? C24 C23 H23A 119.1 . . ? C23 C24 C18 118.65(18) . . ? C23 C24 H24A 120.7 . . ? C18 C24 H24A 120.7 . . ? C17 C25 C54 123.46(17) . . ? C17 C25 C53 123.78(17) . . ? C54 C25 C53 112.75(16) . . ? N2 C26 C39 120.85(16) . . ? N2 C26 C27 108.57(14) . . ? C39 C26 C27 130.58(15) . . ? C30 C27 C29 111.12(14) . . ? C30 C27 C28 110.02(15) . . ? C29 C27 C28 110.30(15) . . ? C30 C27 C26 101.10(13) . . ? C29 C27 C26 112.33(15) . . ? C28 C27 C26 111.66(14) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C31 C30 C32 118.60(16) . . ? C31 C30 C27 108.93(14) . . ? C32 C30 C27 132.47(16) . . ? C30 C31 C35 125.45(16) . . ? C30 C31 N2 109.61(14) . . ? C35 C31 N2 124.93(16) . . ? C30 C32 C33 118.04(17) . . ? C30 C32 H32A 121.0 . . ? C33 C32 H32A 121.0 . . ? C34 C33 C32 121.60(17) . . ? C34 C33 H33A 119.2 . . ? C32 C33 H33A 119.2 . . ? C33 C34 C35 121.30(17) . . ? C33 C34 H34A 119.3 . . ? C35 C34 H34A 119.3 . . ? C31 C35 C34 114.99(16) . . ? C31 C35 C36 118.49(16) . . ? C34 C35 C36 126.51(17) . . ? C37A C36 C35 111.55(17) . . ? C37A C36 C37B 32.2(4) . . ? C35 C36 C37B 112.1(4) . . ? C37A C36 H36A 109.3 . . ? C35 C36 H36A 109.3 . . ? C37B C36 H36A 132.3 . . ? C37A C36 H36B 109.3 . . ? C35 C36 H36B 109.3 . . ? C37B C36 H36B 79.6 . . ? H36A C36 H36B 108.0 . . ? C37B C38 N2 116.0(5) . . ? C37B C38 C37A 33.3(5) . . ? N2 C38 C37A 110.47(17) . . ? C37B C38 H38A 129.1 . . ? N2 C38 H38A 109.6 . . ? C37A C38 H38A 109.6 . . ? C37B C38 H38B 77.2 . . ? N2 C38 H38B 109.6 . . ? C37A C38 H38B 109.6 . . ? H38A C38 H38B 108.1 . . ? C40 C39 C26 125.65(17) . . ? C40 C39 H39A 117.2 . . ? C26 C39 H39A 117.2 . . ? C39 C40 C41 124.48(17) . . ? C39 C40 H40A 117.8 . . ? C41 C40 H40A 117.8 . . ? C40 C41 C45 127.76(16) . . ? C40 C41 C42 124.22(15) . . ? C45 C41 C42 107.96(15) . . ? O2 C42 C41 129.31(16) . . ? O2 C42 C43 124.07(16) . . ? C41 C42 C43 106.61(14) . . ? C49 C43 C44 122.42(17) . . ? C49 C43 C42 128.21(17) . . ? C44 C43 C42 109.36(15) . . ? C46 C44 C43 118.60(17) . . ? C46 C44 C45 133.20(17) . . ? C43 C44 C45 108.20(15) . . ? C50 C45 C41 128.52(16) . . ? C50 C45 C44 123.63(16) . . ? C41 C45 C44 107.85(15) . . ? C44 C46 C47 118.44(19) . . ? C44 C46 H46A 120.8 . . ? C47 C46 H46A 120.8 . . ? C48 C47 C46 122.5(2) . . ? C48 C47 H47A 118.7 . . ? C46 C47 H47A 118.7 . . ? C47 C48 C49 119.28(19) . . ? C47 C48 H48A 120.4 . . ? C49 C48 H48A 120.4 . . ? C43 C49 C48 118.70(18) . . ? C43 C49 H49A 120.6 . . ? C48 C49 H49A 120.6 . . ? C45 C50 C52 122.71(17) . . ? C45 C50 C51 124.15(16) . . ? C52 C50 C51 113.14(16) . . ? N3 C51 C50 177.6(2) . . ? N4 C52 C50 178.0(2) . . ? C1 N1 C10 111.72(15) . . ? C1 N1 C13 128.57(15) . . ? C10 N1 C13 119.68(15) . . ? C26 N2 C31 111.79(14) . . ? C26 N2 C38 128.72(15) . . ? C31 N2 C38 119.48(14) . . ? N5 C53 C25 177.6(2) . . ? N6 C54 C25 177.2(2) . . ? 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 N1 C1 C2 C5 1.70(18) . . . . ? C14 C1 C2 C5 -179.10(18) . . . . ? N1 C1 C2 C3 119.22(17) . . . . ? C14 C1 C2 C3 -61.6(2) . . . . ? N1 C1 C2 C4 -115.68(17) . . . . ? C14 C1 C2 C4 63.5(2) . . . . ? C3 C2 C5 C6 57.8(3) . . . . ? C4 C2 C5 C6 -64.3(3) . . . . ? C1 C2 C5 C6 177.86(19) . . . . ? C3 C2 C5 C10 -121.26(17) . . . . ? C4 C2 C5 C10 116.60(17) . . . . ? C1 C2 C5 C10 -1.24(18) . . . . ? C10 C5 C6 C7 -0.4(3) . . . . ? C2 C5 C6 C7 -179.41(19) . . . . ? C5 C6 C7 C8 -0.1(3) . . . . ? C6 C7 C8 C9 0.3(3) . . . . ? C7 C8 C9 C10 -0.1(3) . . . . ? C7 C8 C9 C11 -179.49(19) . . . . ? C6 C5 C10 C9 0.6(3) . . . . ? C2 C5 C10 C9 179.88(17) . . . . ? C6 C5 C10 N1 -178.84(16) . . . . ? C2 C5 C10 N1 0.4(2) . . . . ? C8 C9 C10 C5 -0.4(3) . . . . ? C11 C9 C10 C5 179.07(18) . . . . ? C8 C9 C10 N1 179.00(17) . . . . ? C11 C9 C10 N1 -1.5(3) . . . . ? C10 C9 C11 C12 -23.8(2) . . . . ? C8 C9 C11 C12 155.62(19) . . . . ? C9 C11 C12 C13 51.7(2) . . . . ? C11 C12 C13 N1 -53.4(2) . . . . ? N1 C1 C14 C15 -179.77(17) . . . . ? C2 C1 C14 C15 1.1(3) . . . . ? C1 C14 C15 C16 179.95(18) . . . . ? C14 C15 C16 C17 -177.89(17) . . . . ? C14 C15 C16 C20 2.3(3) . . . . ? C15 C16 C17 C25 -0.6(3) . . . . ? C20 C16 C17 C25 179.23(17) . . . . ? C15 C16 C17 C18 179.41(17) . . . . ? C20 C16 C17 C18 -0.78(19) . . . . ? C25 C17 C18 C24 -0.2(3) . . . . ? C16 C17 C18 C24 179.84(18) . . . . ? C25 C17 C18 C19 -179.00(16) . . . . ? C16 C17 C18 C19 1.00(19) . . . . ? C24 C18 C19 C21 -0.5(3) . . . . ? C17 C18 C19 C21 178.49(16) . . . . ? C24 C18 C19 C20 -179.84(16) . . . . ? C17 C18 C19 C20 -0.82(19) . . . . ? C15 C16 C20 O1 0.4(3) . . . . ? C17 C16 C20 O1 -179.41(19) . . . . ? C15 C16 C20 C19 -179.88(16) . . . . ? C17 C16 C20 C19 0.29(19) . . . . ? C21 C19 C20 O1 0.8(3) . . . . ? C18 C19 C20 O1 -179.95(18) . . . . ? C21 C19 C20 C16 -178.92(18) . . . . ? C18 C19 C20 C16 0.3(2) . . . . ? C18 C19 C21 C22 0.2(3) . . . . ? C20 C19 C21 C22 179.41(18) . . . . ? C19 C21 C22 C23 0.5(3) . . . . ? C21 C22 C23 C24 -0.9(3) . . . . ? C22 C23 C24 C18 0.6(3) . . . . ? C19 C18 C24 C23 0.1(3) . . . . ? C17 C18 C24 C23 -178.65(18) . . . . ? C16 C17 C25 C54 -179.42(18) . . . . ? C18 C17 C25 C54 0.6(3) . . . . ? C16 C17 C25 C53 -0.4(3) . . . . ? C18 C17 C25 C53 179.64(17) . . . . ? N2 C26 C27 C30 0.32(18) . . . . ? C39 C26 C27 C30 -178.52(18) . . . . ? N2 C26 C27 C29 118.85(16) . . . . ? C39 C26 C27 C29 -60.0(2) . . . . ? N2 C26 C27 C28 -116.64(16) . . . . ? C39 C26 C27 C28 64.5(2) . . . . ? C29 C27 C30 C31 -119.97(16) . . . . ? C28 C27 C30 C31 117.58(16) . . . . ? C26 C27 C30 C31 -0.57(18) . . . . ? C29 C27 C30 C32 59.6(3) . . . . ? C28 C27 C30 C32 -62.8(2) . . . . ? C26 C27 C30 C32 179.00(19) . . . . ? C32 C30 C31 C35 -0.1(3) . . . . ? C27 C30 C31 C35 179.53(17) . . . . ? C32 C30 C31 N2 -179.01(15) . . . . ? C27 C30 C31 N2 0.64(19) . . . . ? C31 C30 C32 C33 -0.4(3) . . . . ? C27 C30 C32 C33 -179.94(18) . . . . ? C30 C32 C33 C34 1.0(3) . . . . ? C32 C33 C34 C35 -1.1(3) . . . . ? C30 C31 C35 C34 0.1(3) . . . . ? N2 C31 C35 C34 178.78(16) . . . . ? C30 C31 C35 C36 -178.76(17) . . . . ? N2 C31 C35 C36 0.0(3) . . . . ? C33 C34 C35 C31 0.5(3) . . . . ? C33 C34 C35 C36 179.24(19) . . . . ? C38 C37A C36 C35 -47.9(3) . . . . ? C38 C37A C36 C37B 49.6(7) . . . . ? C31 C35 C36 C37A 22.9(3) . . . . ? C34 C35 C36 C37A -155.8(2) . . . . ? C31 C35 C36 C37B -11.8(6) . . . . ? C34 C35 C36 C37B 169.5(6) . . . . ? C38 C37B C36 C37A -69.4(10) . . . . ? C38 C37B C36 C35 26.3(12) . . . . ? C36 C37B C38 N2 -26.0(12) . . . . ? C36 C37B C38 C37A 62.1(10) . . . . ? C36 C37A C38 C37B -57.8(8) . . . . ? C36 C37A C38 N2 48.7(3) . . . . ? N2 C26 C39 C40 -178.91(18) . . . . ? C27 C26 C39 C40 -0.2(3) . . . . ? C26 C39 C40 C41 177.10(18) . . . . ? C39 C40 C41 C45 -178.27(18) . . . . ? C39 C40 C41 C42 -1.5(3) . . . . ? C40 C41 C42 O2 1.8(3) . . . . ? C45 C41 C42 O2 179.11(18) . . . . ? C40 C41 C42 C43 -176.67(16) . . . . ? C45 C41 C42 C43 0.64(19) . . . . ? O2 C42 C43 C49 0.8(3) . . . . ? C41 C42 C43 C49 179.37(18) . . . . ? O2 C42 C43 C44 -178.11(17) . . . . ? C41 C42 C43 C44 0.5(2) . . . . ? C49 C43 C44 C46 -0.9(3) . . . . ? C42 C43 C44 C46 178.04(17) . . . . ? C49 C43 C44 C45 179.66(17) . . . . ? C42 C43 C44 C45 -1.4(2) . . . . ? C40 C41 C45 C50 -4.6(3) . . . . ? C42 C41 C45 C50 178.16(18) . . . . ? C40 C41 C45 C44 175.75(17) . . . . ? C42 C41 C45 C44 -1.45(19) . . . . ? C46 C44 C45 C50 2.9(3) . . . . ? C43 C44 C45 C50 -177.87(17) . . . . ? C46 C44 C45 C41 -177.5(2) . . . . ? C43 C44 C45 C41 1.76(19) . . . . ? C43 C44 C46 C47 0.8(3) . . . . ? C45 C44 C46 C47 180.0(2) . . . . ? C44 C46 C47 C48 -0.3(4) . . . . ? C46 C47 C48 C49 0.0(4) . . . . ? C44 C43 C49 C48 0.6(3) . . . . ? C42 C43 C49 C48 -178.19(18) . . . . ? C47 C48 C49 C43 -0.1(3) . . . . ? C41 C45 C50 C52 179.03(18) . . . . ? C44 C45 C50 C52 -1.4(3) . . . . ? C41 C45 C50 C51 -1.5(3) . . . . ? C44 C45 C50 C51 178.02(17) . . . . ? C14 C1 N1 C10 179.12(16) . . . . ? C2 C1 N1 C10 -1.6(2) . . . . ? C14 C1 N1 C13 1.3(3) . . . . ? C2 C1 N1 C13 -179.47(17) . . . . ? C5 C10 N1 C1 0.8(2) . . . . ? C9 C10 N1 C1 -178.69(17) . . . . ? C5 C10 N1 C13 178.86(16) . . . . ? C9 C10 N1 C13 -0.6(3) . . . . ? C12 C13 N1 C1 -154.64(18) . . . . ? C12 C13 N1 C10 27.6(2) . . . . ? C39 C26 N2 C31 179.02(16) . . . . ? C27 C26 N2 C31 0.0(2) . . . . ? C39 C26 N2 C38 -1.7(3) . . . . ? C27 C26 N2 C38 179.32(18) . . . . ? C30 C31 N2 C26 -0.4(2) . . . . ? C35 C31 N2 C26 -179.34(17) . . . . ? C30 C31 N2 C38 -179.79(16) . . . . ? C35 C31 N2 C38 1.3(3) . . . . ? C37B C38 N2 C26 -167.8(7) . . . . ? C37A C38 N2 C26 156.3(2) . . . . ? C37B C38 N2 C31 11.4(7) . . . . ? C37A C38 N2 C31 -24.4(3) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.246 _refine_diff_density_min -0.199 _refine_diff_density_rms 0.041