#Supplementary Material (ESI) for Chemical Communications #This journal is (c) The Royal Society of Chemistry 2001 data_abs _database_code_CSD 162720 _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Bagatur'yants, Alexander A.' 'Churakov, Andrei V.' 'Howard, Judith A. K.' 'Kuz'mina, Lyudmila G.' _publ_contact_author_name 'Lyudmila G Kuz'mina' _publ_contact_author_address ; Lyudmila G Kuz'mina N.S. Kurnakov Inst of General & Inorganic Chemistry of Russian Academy of Scienc Leninskii pr. 31 Moscow 009991 RUSSIAN FEDERATION ; _publ_contact_author_email 'KUZMINA@IGIC.RAS.RU' _audit_creation_method SHELXL _chemical_name_systematic ; [5-methoxy-8-({2,4,6-trinitrophenyl}amino)quinolinyl-1] (triphenylphosphine)gold(I) ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C34 H25 Au N5 O7 P' _chemical_formula_weight 843.53 _chemical_melting_point ? _chemical_compound_source ? 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.581(2) _cell_length_b 13.085(1) _cell_length_c 16.626(1) _cell_angle_alpha 74.43(1) _cell_angle_beta 77.98(1) _cell_angle_gamma 82.33(1) _cell_volume 1548.68(9) _cell_formula_units_Z 2 _cell_measurement_temperature 150.0(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.809 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 828 _exptl_absorpt_coefficient_mu 4.861 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.74362 _exptl_absorpt_correction_T_max 0.97352 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150.0(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Bruker SMART' _diffrn_measurement_method \w _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10498 _diffrn_reflns_av_R_equivalents 0.0702 _diffrn_reflns_av_sigmaI/netI 0.1010 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.29 _diffrn_reflns_theta_max 26.50 _reflns_number_total 6393 _reflns_number_observed 4974 _reflns_observed_criterion I>2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 506 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating R(obs) 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 w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+21.9585P] 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 5887 _refine_ls_number_parameters 434 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1047 _refine_ls_R_factor_obs 0.0694 _refine_ls_wR_factor_all 0.1588 _refine_ls_wR_factor_obs 0.1267 _refine_ls_goodness_of_fit_all 1.141 _refine_ls_goodness_of_fit_obs 1.166 _refine_ls_restrained_S_all 1.279 _refine_ls_restrained_S_obs 1.166 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Au1 Au 0.26988(6) 0.18099(4) -0.23057(3) 0.02354(13) Uani 1 d . . P1 P 0.5107(4) 0.1807(2) -0.3338(2) 0.0243(6) Uani 1 d . . O1 O 0.4026(10) 0.1887(7) -0.0474(5) 0.038(2) Uani 1 d . . O2 O 0.4378(11) 0.2783(8) 0.0397(5) 0.049(3) Uani 1 d . . O3 O 0.8684(11) 0.5447(7) -0.1223(6) 0.043(2) Uani 1 d . . O4 O 0.8277(12) 0.6381(7) -0.2467(6) 0.049(2) Uani 1 d . . O5 O 0.2910(14) 0.5995(7) -0.3464(6) 0.053(3) Uani 1 d . . O6 O 0.2599(10) 0.4355(6) -0.3359(5) 0.032(2) Uani 1 d . . O7 O -0.2798(9) 0.1696(6) 0.1419(4) 0.028(2) Uani 1 d . . N1 N 0.1871(11) 0.3434(7) -0.1617(5) 0.021(2) Uani 1 d . . N2 N 0.0348(10) 0.1507(7) -0.1358(5) 0.018(2) Uani 1 d . . N3 N 0.4288(11) 0.2702(8) -0.0303(6) 0.029(2) Uani 1 d . . N4 N 0.7861(12) 0.5668(7) -0.1812(6) 0.030(2) Uani 1 d . . N5 N 0.3077(12) 0.5040(7) -0.3114(5) 0.026(2) Uani 1 d . . C1 C 0.3318(13) 0.3897(8) -0.1660(6) 0.017(2) Uani 1 d . . C2 C 0.4489(14) 0.3679(8) -0.1019(6) 0.021(2) Uani 1 d . . C3 C 0.5895(14) 0.4247(8) -0.1048(7) 0.025(2) Uani 1 d . . H3A H 0.6554(14) 0.4075(8) -0.0595(7) 0.029 Uiso 1 calc R . C4 C 0.6344(14) 0.5079(8) -0.1751(7) 0.024(2) Uani 1 d . . C5 C 0.5382(14) 0.5324(8) -0.2415(6) 0.022(2) Uani 1 d . . H5A H 0.5701(14) 0.5897(8) -0.2894(6) 0.027 Uiso 1 calc R . C6 C 0.4003(13) 0.4756(7) -0.2383(6) 0.018(2) Uani 1 d . . C7 C 0.0802(13) 0.2977(8) -0.0808(6) 0.020(2) Uani 1 d . . C8 C 0.0418(13) 0.3466(8) -0.0160(6) 0.019(2) Uani 1 d . . H8A H 0.0973(13) 0.4097(8) -0.0218(6) 0.023 Uiso 1 calc R . C9 C -0.0795(14) 0.3055(9) 0.0601(6) 0.025(2) Uani 1 d . . H9A H -0.1014(14) 0.3403(9) 0.1050(6) 0.030 Uiso 1 calc R . C10 C -0.1644(13) 0.2168(8) 0.0695(6) 0.022(2) Uani 1 d . . C11 C -0.1341(13) 0.1661(8) 0.0011(6) 0.018(2) Uani 1 d . . C12 C -0.2236(13) 0.0762(9) 0.0035(6) 0.024(2) Uani 1 d . . H12A H -0.3102(13) 0.0486(9) 0.0523(6) 0.029 Uiso 1 calc R . C13 C -0.1885(14) 0.0290(8) -0.0620(6) 0.025(2) Uani 1 d . . H13A H -0.2550(14) -0.0279(8) -0.0616(6) 0.030 Uiso 1 calc R . C14 C -0.0515(13) 0.0664(8) -0.1302(6) 0.021(2) Uani 1 d . . H14A H -0.0187(13) 0.0302(8) -0.1743(6) 0.025 Uiso 1 calc R . C15 C -0.0022(12) 0.2037(7) -0.0732(6) 0.015(2) Uani 1 d . . C16 C 0.4382(15) 0.1846(9) -0.4329(6) 0.029(3) Uani 1 d . . C17 C 0.2744(15) 0.2393(9) -0.4456(7) 0.028(2) Uani 1 d . . H17A H 0.2030(15) 0.2715(9) -0.4034(7) 0.034 Uiso 1 calc R . C18 C 0.2130(19) 0.2473(11) -0.5220(8) 0.045(3) Uani 1 d . . H18A H 0.1019(19) 0.2870(11) -0.5322(8) 0.054 Uiso 1 calc R . C19 C 0.3132(21) 0.1980(11) -0.5809(8) 0.047(3) Uani 1 d . . H19A H 0.2711(21) 0.2020(11) -0.6317(8) 0.056 Uiso 1 calc R . C20 C 0.4750(24) 0.1426(13) -0.5670(8) 0.063(5) Uani 1 d . . H20A H 0.5442(24) 0.1079(13) -0.6081(8) 0.076 Uiso 1 calc R . C21 C 0.5380(20) 0.1366(11) -0.4942(8) 0.052(4) Uani 1 d . . H21A H 0.6516(20) 0.0991(11) -0.4859(8) 0.063 Uiso 1 calc R . C22 C 0.6741(15) 0.0668(9) -0.3128(7) 0.029(3) Uani 1 d . . C23 C 0.6330(17) -0.0215(9) -0.2467(7) 0.032(3) Uani 1 d . . H23A H 0.5160(17) -0.0233(9) -0.2122(7) 0.039 Uiso 1 calc R . C24 C 0.7602(19) -0.1077(10) -0.2299(8) 0.041(3) Uani 1 d . . H24A H 0.7293(19) -0.1677(10) -0.1842(8) 0.050 Uiso 1 calc R . C25 C 0.9307(18) -0.1069(11) -0.2791(9) 0.047(4) Uani 1 d . . H25A H 1.0170(18) -0.1661(11) -0.2678(9) 0.057 Uiso 1 calc R . C26 C 0.9744(17) -0.0195(11) -0.3446(9) 0.048(4) Uani 1 d . . H26A H 1.0920(17) -0.0188(11) -0.3784(9) 0.058 Uiso 1 calc R . C27 C 0.8523(16) 0.0664(11) -0.3620(8) 0.043(3) Uani 1 d . . H27A H 0.8862(16) 0.1262(11) -0.4073(8) 0.052 Uiso 1 calc R . C28 C 0.6495(14) 0.2927(9) -0.3567(6) 0.025(2) Uani 1 d . . C29 C 0.6616(14) 0.3741(9) -0.4306(7) 0.029(3) Uani 1 d . . H29A H 0.5962(14) 0.3732(9) -0.4733(7) 0.034 Uiso 1 calc R . C30 C 0.7660(15) 0.4547(10) -0.4420(7) 0.036(3) Uani 1 d . . H30A H 0.7684(15) 0.5120(10) -0.4913(7) 0.044 Uiso 1 calc R . C31 C 0.8714(15) 0.4544(10) -0.3812(7) 0.033(3) Uani 1 d . . H31A H 0.9459(15) 0.5108(10) -0.3900(7) 0.040 Uiso 1 calc R . C32 C 0.8658(13) 0.3710(9) -0.3082(7) 0.027(2) Uani 1 d . . H32A H 0.9385(13) 0.3691(9) -0.2675(7) 0.032 Uiso 1 calc R . C33 C 0.7530(15) 0.2913(9) -0.2957(7) 0.032(3) Uani 1 d . . H33A H 0.7455(15) 0.2352(9) -0.2454(7) 0.038 Uiso 1 calc R . C34 C -0.3549(16) 0.2350(10) 0.1965(7) 0.035(3) Uani 1 d . . H34A H -0.4450(76) 0.1975(25) 0.2424(28) 0.053 Uiso 1 calc R . H34B H -0.4132(89) 0.3005(28) 0.1649(12) 0.053 Uiso 1 calc R . H34C H -0.2592(22) 0.2529(50) 0.2207(38) 0.053 Uiso 1 calc R . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Au1 0.0222(2) 0.0287(2) 0.0177(2) -0.00206(15) -0.00094(14) -0.0073(2) P1 0.0237(14) 0.027(2) 0.0180(14) 0.0001(12) -0.0003(11) -0.0060(12) O1 0.022(4) 0.034(5) 0.046(5) 0.019(4) -0.011(4) -0.008(4) O2 0.035(5) 0.083(7) 0.014(4) 0.021(4) -0.009(4) -0.015(5) O3 0.046(5) 0.039(5) 0.054(6) -0.004(4) -0.034(5) -0.011(4) O4 0.043(5) 0.038(5) 0.061(6) 0.012(5) -0.017(5) -0.025(4) O5 0.087(7) 0.028(5) 0.049(6) 0.007(4) -0.044(5) -0.006(5) O6 0.031(4) 0.040(5) 0.028(4) -0.002(4) -0.014(3) -0.016(4) O7 0.021(4) 0.038(5) 0.019(4) -0.002(3) 0.007(3) -0.008(3) N1 0.020(4) 0.028(5) 0.014(4) -0.003(4) -0.003(3) -0.009(4) N2 0.014(4) 0.023(5) 0.018(4) 0.002(4) -0.008(3) -0.005(3) N3 0.016(4) 0.027(5) 0.032(6) 0.018(4) -0.010(4) -0.007(4) N4 0.031(5) 0.027(5) 0.042(6) -0.008(5) -0.021(5) -0.014(4) N5 0.029(5) 0.029(5) 0.023(5) 0.002(4) -0.010(4) -0.015(4) C1 0.019(5) 0.018(5) 0.013(5) -0.001(4) -0.003(4) -0.001(4) C2 0.032(6) 0.022(6) 0.007(4) 0.002(4) -0.004(4) -0.005(4) C3 0.030(6) 0.023(6) 0.027(6) -0.013(5) -0.011(5) -0.005(5) C4 0.029(6) 0.022(6) 0.029(6) -0.014(5) -0.011(5) -0.008(5) C5 0.028(6) 0.018(5) 0.017(5) 0.006(4) -0.005(4) -0.007(4) C6 0.023(5) 0.013(5) 0.014(5) 0.005(4) -0.010(4) -0.001(4) C7 0.016(5) 0.020(5) 0.021(5) 0.010(4) -0.013(4) -0.002(4) C8 0.019(5) 0.015(5) 0.024(5) -0.006(4) -0.008(4) -0.001(4) C9 0.025(6) 0.034(6) 0.013(5) -0.005(4) 0.000(4) -0.006(5) C10 0.013(5) 0.029(6) 0.021(5) 0.003(4) -0.009(4) 0.001(4) C11 0.017(5) 0.015(5) 0.018(5) 0.001(4) -0.006(4) 0.004(4) C12 0.012(5) 0.039(7) 0.015(5) 0.004(5) -0.001(4) 0.000(4) C13 0.029(6) 0.021(6) 0.024(6) -0.001(4) -0.007(5) -0.010(5) C14 0.020(5) 0.027(6) 0.020(5) -0.012(4) -0.008(4) 0.000(4) C15 0.010(4) 0.019(5) 0.014(5) -0.002(4) -0.003(4) 0.009(4) C16 0.038(7) 0.032(6) 0.015(5) 0.005(5) -0.005(5) -0.016(5) C17 0.036(6) 0.029(6) 0.021(5) -0.003(5) -0.012(5) -0.004(5) C18 0.051(8) 0.045(8) 0.035(7) 0.002(6) -0.011(6) -0.008(6) C19 0.075(10) 0.044(8) 0.025(7) -0.008(6) -0.014(7) -0.009(7) C20 0.100(13) 0.072(11) 0.020(7) -0.020(7) -0.012(8) 0.001(10) C21 0.065(10) 0.060(10) 0.033(7) -0.017(7) -0.023(7) 0.025(7) C22 0.033(6) 0.031(6) 0.022(6) 0.001(5) -0.009(5) -0.005(5) C23 0.044(7) 0.021(6) 0.033(6) 0.004(5) -0.018(5) -0.013(5) C24 0.068(9) 0.026(7) 0.039(7) -0.014(6) -0.017(7) -0.012(6) C25 0.043(8) 0.036(8) 0.074(10) -0.012(7) -0.042(8) 0.002(6) C26 0.027(7) 0.042(8) 0.069(10) -0.008(7) -0.008(6) 0.006(6) C27 0.033(7) 0.046(8) 0.043(8) 0.007(6) -0.004(6) -0.018(6) C28 0.022(5) 0.032(6) 0.015(5) 0.002(4) -0.002(4) -0.002(5) C29 0.023(6) 0.044(7) 0.019(5) 0.000(5) -0.005(4) -0.015(5) C30 0.028(6) 0.038(7) 0.026(6) 0.014(5) 0.002(5) -0.003(5) C31 0.025(6) 0.038(7) 0.036(7) -0.008(5) -0.004(5) -0.010(5) C32 0.018(5) 0.039(7) 0.026(6) -0.005(5) -0.014(4) 0.002(5) C33 0.036(7) 0.031(7) 0.023(6) 0.001(5) -0.004(5) 0.001(5) C34 0.036(7) 0.050(8) 0.022(6) -0.016(5) 0.007(5) -0.014(6) _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 Au1 N2 2.121(8) . ? Au1 P1 2.231(3) . ? Au1 N1 2.621(9) . ? P1 C22 1.813(12) . ? P1 C16 1.829(11) . ? P1 C28 1.829(11) . ? O1 N3 1.226(12) . ? O2 N3 1.211(12) . ? O3 N4 1.219(11) . ? O4 N4 1.244(12) . ? O5 N5 1.231(12) . ? O6 N5 1.202(11) . ? O7 C10 1.379(11) . ? O7 C34 1.398(13) . ? N1 C1 1.303(12) . ? N1 C7 1.438(12) . ? N2 C14 1.329(12) . ? N2 C15 1.364(12) . ? N3 C2 1.495(12) . ? N4 C4 1.441(12) . ? N5 C6 1.466(12) . ? C1 C6 1.467(12) . ? C1 C2 1.472(13) . ? C2 C3 1.364(14) . ? C3 C4 1.384(15) . ? C4 C5 1.391(14) . ? C5 C6 1.346(13) . ? C7 C8 1.357(14) . ? C7 C15 1.416(14) . ? C8 C9 1.421(13) . ? C9 C10 1.359(14) . ? C10 C11 1.428(14) . ? C11 C12 1.422(14) . ? C11 C15 1.434(13) . ? C12 C13 1.356(15) . ? C13 C14 1.397(14) . ? C16 C17 1.37(2) . ? C16 C21 1.38(2) . ? C17 C18 1.42(2) . ? C18 C19 1.36(2) . ? C19 C20 1.37(2) . ? C20 C21 1.37(2) . ? C22 C23 1.382(14) . ? C22 C27 1.43(2) . ? C23 C24 1.39(2) . ? C24 C25 1.38(2) . ? C25 C26 1.37(2) . ? C26 C27 1.36(2) . ? C28 C29 1.389(14) . ? C28 C33 1.402(15) . ? C29 C30 1.35(2) . ? C30 C31 1.41(2) . ? C31 C32 1.40(2) . ? C32 C33 1.38(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 N2 Au1 P1 168.4(2) . . ? N2 Au1 N1 71.6(3) . . ? P1 Au1 N1 120.0(2) . . ? C22 P1 C16 107.9(5) . . ? C22 P1 C28 102.4(5) . . ? C16 P1 C28 106.5(5) . . ? C22 P1 Au1 114.5(4) . . ? C16 P1 Au1 109.9(4) . . ? C28 P1 Au1 115.1(4) . . ? C10 O7 C34 115.5(8) . . ? C1 N1 C7 120.5(8) . . ? C1 N1 Au1 110.5(6) . . ? C7 N1 Au1 102.5(6) . . ? C14 N2 C15 121.4(8) . . ? C14 N2 Au1 117.9(7) . . ? C15 N2 Au1 119.4(6) . . ? O2 N3 O1 125.5(9) . . ? O2 N3 C2 117.7(10) . . ? O1 N3 C2 116.8(9) . . ? O3 N4 O4 122.9(9) . . ? O3 N4 C4 118.9(9) . . ? O4 N4 C4 118.3(9) . . ? O6 N5 O5 123.9(9) . . ? O6 N5 C6 120.1(9) . . ? O5 N5 C6 115.8(9) . . ? N1 C1 C6 123.1(8) . . ? N1 C1 C2 127.4(8) . . ? C6 C1 C2 109.5(8) . . ? C3 C2 C1 125.8(9) . . ? C3 C2 N3 114.5(9) . . ? C1 C2 N3 119.4(9) . . ? C2 C3 C4 118.7(10) . . ? C3 C4 C5 120.5(9) . . ? C3 C4 N4 119.8(9) . . ? C5 C4 N4 119.7(9) . . ? C6 C5 C4 120.5(9) . . ? C5 C6 N5 117.7(8) . . ? C5 C6 C1 124.8(9) . . ? N5 C6 C1 117.5(8) . . ? C8 C7 C15 119.8(9) . . ? C8 C7 N1 122.6(9) . . ? C15 C7 N1 117.3(9) . . ? C7 C8 C9 121.5(9) . . ? C10 C9 C8 120.7(10) . . ? C9 C10 O7 124.6(10) . . ? C9 C10 C11 119.4(9) . . ? O7 C10 C11 116.0(9) . . ? C12 C11 C10 123.4(9) . . ? C12 C11 C15 117.1(9) . . ? C10 C11 C15 119.5(9) . . ? C13 C12 C11 121.6(9) . . ? C12 C13 C14 118.0(9) . . ? N2 C14 C13 122.5(9) . . ? N2 C15 C7 121.9(8) . . ? N2 C15 C11 119.2(9) . . ? C7 C15 C11 118.8(9) . . ? C17 C16 C21 119.4(11) . . ? C17 C16 P1 116.8(9) . . ? C21 C16 P1 123.8(10) . . ? C16 C17 C18 119.4(11) . . ? C19 C18 C17 119.9(13) . . ? C18 C19 C20 120.0(13) . . ? C19 C20 C21 120.6(14) . . ? C20 C21 C16 120.7(13) . . ? C23 C22 C27 117.4(11) . . ? C23 C22 P1 121.4(9) . . ? C27 C22 P1 121.2(8) . . ? C22 C23 C24 121.0(12) . . ? C25 C24 C23 120.5(12) . . ? C26 C25 C24 119.3(12) . . ? C27 C26 C25 121.3(12) . . ? C26 C27 C22 120.4(11) . . ? C29 C28 C33 119.8(10) . . ? C29 C28 P1 124.1(8) . . ? C33 C28 P1 116.0(8) . . ? C30 C29 C28 120.3(10) . . ? C29 C30 C31 120.6(10) . . ? C32 C31 C30 119.7(10) . . ? C33 C32 C31 119.1(10) . . ? C32 C33 C28 120.4(10) . . ? _refine_diff_density_max 1.770 _refine_diff_density_min -1.561 _refine_diff_density_rms 0.233