data_14srv158 _audit_creation_date 2014-08-31 _audit_creation_method ; Olex2 1.2 (compiled Apr 23 2013 17:59:47, GUI svn.r4465) ; _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C30 H41 N4 P' _chemical_formula_sum 'C30 H41 N4 P' _chemical_formula_weight 488.64 _chemical_melting_point ? 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.3610(6) _cell_length_b 10.8701(6) _cell_length_c 13.5108(8) _cell_angle_alpha 98.648(2) _cell_angle_beta 91.869(2) _cell_angle_gamma 90.976(2) _cell_volume 1358.10(14) _cell_formula_units_Z 2 _cell_measurement_reflns_used 7094 _cell_measurement_temperature 120 _cell_measurement_theta_max 30.00 _cell_measurement_theta_min 2.61 _exptl_absorpt_coefficient_mu 0.126 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.7144 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1172 before and 0.1021 after correction. The Ratio of minimum to maximum transmission is 0.7144. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.195 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 528 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -2.00 0.00 1.00 0.0860 2.00 0.00 -1.00 0.0830 1.00 0.00 2.00 0.0640 0.00 0.00 -1.00 0.0860 0.00 -1.00 0.00 0.0360 0.00 1.00 0.00 0.0140 -1.00 0.00 -2.00 0.1040 _exptl_crystal_size_max 0.205 _exptl_crystal_size_mid 0.175 _exptl_crystal_size_min 0.072 _exptl_special_details ; The data collection nominally covered full sphere of reciprocal space, by a combination of 3 runs of narrow-frame \w-scans (scan width 0.5\% \w, 20s exposure), every run at a different \f angle. Crystal to detector distance 3.50 cm. ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0689 _diffrn_reflns_av_unetI/netI 0.0727 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 14945 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 2.247 _diffrn_ambient_temperature 120.0 _diffrn_detector_area_resol_mean ? _diffrn_detector_type 'Bruker PHOTON 100 CMOS' _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device '3-circle area detector diffractometer' _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method \w-scan _diffrn_radiation_monochromator 'focusing mirrors' _diffrn_radiation_probe X-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'ImuS microsource' _diffrn_standards_number 0 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3825 _reflns_number_total 4749 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing.bruker_data_scaling 'SADABS V2012/1 (Bruker AXS Inc.)' _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection 'APEX2 v.2013.4_1 (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement 'SHELXL 2014/3 multi-CPU version (Sheldrick, 2008)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _refine_diff_density_max 0.392 _refine_diff_density_min -0.309 _refine_diff_density_rms 0.077 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 332 _refine_ls_number_reflns 4749 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0715 _refine_ls_R_factor_gt 0.0581 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.2830P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1481 _refine_ls_wR_factor_ref 0.1586 _refine_special_details ; ? ; _olex2_refinement_description ; ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group P P 0.21788(5) 0.67011(5) 0.24543(4) 0.02187(19) Uani 1 1 d . . . . . N1 N 0.33030(18) 0.74122(16) 0.32458(13) 0.0248(4) Uani 1 1 d . . . . . N2 N 0.29720(18) 0.53177(16) 0.22977(13) 0.0230(4) Uani 1 1 d . . . . . N3 N 0.05508(18) 0.66468(16) 0.28680(13) 0.0227(4) Uani 1 1 d . . . . . N4 N 0.19445(18) 0.71663(16) 0.13502(13) 0.0245(4) Uani 1 1 d . . . . . C1 C 0.4357(2) 0.65972(19) 0.34912(15) 0.0240(5) Uani 1 1 d . . . . . C2 C 0.4221(2) 0.54139(19) 0.29690(15) 0.0231(5) Uani 1 1 d . . . . . C3 C 0.5087(2) 0.43413(19) 0.28994(15) 0.0241(5) Uani 1 1 d . . . . . H3 H 0.5966 0.4396 0.3277 0.029 Uiso 1 1 d R . . . . C4 C 0.4719(2) 0.32483(19) 0.23203(15) 0.0239(5) Uani 1 1 d . . . . . C5 C 0.3386(2) 0.3169(2) 0.17302(16) 0.0269(5) Uani 1 1 d . . . . . H5 H 0.3089 0.2402 0.1338 0.032 Uiso 1 1 d R . . . . C6 C 0.2574(2) 0.41747(19) 0.17368(16) 0.0263(5) Uani 1 1 d . . . . . H6 H 0.1704 0.4105 0.1348 0.032 Uiso 1 1 d R . . . . C7 C -0.0578(2) 0.58441(19) 0.22839(16) 0.0249(5) Uani 1 1 d . . . . . H7 H -0.0218 0.5593 0.1596 0.030 Uiso 1 1 d R . . . . C8 C -0.0846(2) 0.4654(2) 0.27263(18) 0.0308(5) Uani 1 1 d . . . . . H8A H 0.0060 0.4234 0.2799 0.034(4) Uiso 1 1 d GR . . . . H8B H -0.1507 0.4103 0.2279 0.034(4) Uiso 1 1 d GR . . . . H8C H -0.1265 0.4861 0.3384 0.034(4) Uiso 1 1 d GR . . . . C9 C -0.1963(2) 0.6532(2) 0.21723(18) 0.0309(5) Uani 1 1 d . . . . . H9A H -0.2281 0.6889 0.2836 0.046(4) Uiso 1 1 d GR . . . . H9B H -0.2698 0.5950 0.1835 0.046(4) Uiso 1 1 d GR . . . . H9C H -0.1800 0.7201 0.1774 0.046(4) Uiso 1 1 d GR . . . . C10 C 0.0234(2) 0.7117(2) 0.39335(15) 0.0264(5) Uani 1 1 d . . . . . H10 H -0.0793 0.6898 0.4015 0.032 Uiso 1 1 d R . . . . C11 C 0.1088(3) 0.6505(2) 0.46971(16) 0.0331(5) Uani 1 1 d . . . . . H11A H 0.0992 0.5598 0.4526 0.035(4) Uiso 1 1 d GR . . . . H11B H 0.0723 0.6766 0.5366 0.035(4) Uiso 1 1 d GR . . . . H11C H 0.2098 0.6756 0.4691 0.035(4) Uiso 1 1 d GR . . . . C12 C 0.0358(3) 0.8532(2) 0.41494(18) 0.0335(6) Uani 1 1 d . . . . . H12A H 0.1347 0.8796 0.4067 0.041(4) Uiso 1 1 d GR . . . . H12B H 0.0082 0.8819 0.4838 0.041(4) Uiso 1 1 d GR . . . . H12C H -0.0277 0.8890 0.3682 0.041(4) Uiso 1 1 d GR . . . . C13 C 0.3119(2) 0.7062(2) 0.06192(16) 0.0292(5) Uani 1 1 d . . . . . H13 H 0.2963 0.7740 0.0205 0.035 Uiso 1 1 d R . . . . C14 C 0.4619(2) 0.7284(2) 0.10840(18) 0.0356(6) Uani 1 1 d . . . . . H14A H 0.4660 0.8075 0.1542 0.046(4) Uiso 1 1 d GR . . . . H14B H 0.5303 0.7317 0.0554 0.046(4) Uiso 1 1 d GR . . . . H14C H 0.4862 0.6604 0.1456 0.046(4) Uiso 1 1 d GR . . . . C15 C 0.3008(3) 0.5853(2) -0.01079(18) 0.0388(6) Uani 1 1 d . . . . . H15A H 0.3293 0.5161 0.0239 0.057(5) Uiso 1 1 d GR . . . . H15B H 0.3639 0.5902 -0.0666 0.057(5) Uiso 1 1 d GR . . . . H15C H 0.2018 0.5713 -0.0366 0.057(5) Uiso 1 1 d GR . . . . C16 C 0.0954(2) 0.8206(2) 0.12575(17) 0.0320(5) Uani 1 1 d . . . . . H16 H 0.0233 0.8193 0.1786 0.038 Uiso 1 1 d R . . . . C17 C 0.1718(3) 0.9479(2) 0.1467(2) 0.0457(7) Uani 1 1 d . . . . . H17A H 0.2270 0.9550 0.2103 0.051(5) Uiso 1 1 d GR . . . . H17B H 0.1010 1.0137 0.1509 0.051(5) Uiso 1 1 d GR . . . . H17C H 0.2364 0.9566 0.0924 0.051(5) Uiso 1 1 d GR . . . . C18 C 0.0137(3) 0.8007(3) 0.02594(19) 0.0454(7) Uani 1 1 d . . . . . H18A H 0.0805 0.8028 -0.0281 0.047(4) Uiso 1 1 d GR . . . . H18B H -0.0560 0.8668 0.0244 0.047(4) Uiso 1 1 d GR . . . . H18C H -0.0365 0.7197 0.0170 0.047(4) Uiso 1 1 d GR . . . . C19 C 0.5449(2) 0.71026(19) 0.42525(16) 0.0244(5) Uani 1 1 d . . . . . C20 C 0.5716(2) 0.8385(2) 0.44281(18) 0.0317(5) Uani 1 1 d . . . . . H20 H 0.5223 0.8903 0.4031 0.038 Uiso 1 1 d R . . . . C21 C 0.6687(3) 0.8911(2) 0.51729(19) 0.0387(6) Uani 1 1 d . . . . . H21 H 0.6844 0.9788 0.5285 0.046 Uiso 1 1 d R . . . . C22 C 0.7428(2) 0.8181(2) 0.57539(18) 0.0353(6) Uani 1 1 d . . . . . H22 H 0.8093 0.8547 0.6264 0.042 Uiso 1 1 d R . . . . C23 C 0.7190(2) 0.6912(2) 0.55836(16) 0.0300(5) Uani 1 1 d . . . . . H23 H 0.7702 0.6401 0.5978 0.036 Uiso 1 1 d R . . . . C24 C 0.6216(2) 0.6368(2) 0.48468(16) 0.0267(5) Uani 1 1 d . . . . . H24 H 0.6065 0.5490 0.4742 0.032 Uiso 1 1 d R . . . . C25 C 0.5644(2) 0.21523(19) 0.22766(17) 0.0266(5) Uani 1 1 d . . . . . C26 C 0.6467(3) 0.1955(2) 0.31135(18) 0.0359(6) Uani 1 1 d . . . . . H26 H 0.6405 0.2512 0.3723 0.043 Uiso 1 1 d R . . . . C27 C 0.7374(3) 0.0960(2) 0.3068(2) 0.0439(7) Uani 1 1 d . . . . . H27 H 0.7931 0.0842 0.3645 0.053 Uiso 1 1 d R . . . . C28 C 0.7475(3) 0.0139(2) 0.2197(2) 0.0420(6) Uani 1 1 d . . . . . H28 H 0.8116 -0.0533 0.2167 0.050 Uiso 1 1 d R . . . . C29 C 0.6648(3) 0.0295(2) 0.13680(19) 0.0373(6) Uani 1 1 d . . . . . H29 H 0.6702 -0.0279 0.0767 0.045 Uiso 1 1 d R . . . . C30 C 0.5733(2) 0.1289(2) 0.14105(17) 0.0287(5) Uani 1 1 d . . . . . H30 H 0.5156 0.1384 0.0836 0.034 Uiso 1 1 d 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 P 0.0185(3) 0.0235(3) 0.0243(3) 0.0051(2) 0.0018(2) 0.0027(2) N1 0.0211(9) 0.0258(9) 0.0275(10) 0.0044(8) -0.0009(8) 0.0031(8) N2 0.0200(9) 0.0237(9) 0.0254(9) 0.0043(7) -0.0005(7) 0.0017(7) N3 0.0189(9) 0.0251(9) 0.0241(9) 0.0035(7) 0.0009(7) 0.0009(7) N4 0.0211(9) 0.0283(10) 0.0252(10) 0.0074(8) 0.0032(8) 0.0042(8) C1 0.0213(11) 0.0268(11) 0.0250(11) 0.0062(9) 0.0045(9) 0.0032(9) C2 0.0195(11) 0.0275(11) 0.0232(11) 0.0069(9) 0.0000(9) 0.0006(9) C3 0.0201(11) 0.0290(12) 0.0242(11) 0.0069(9) 0.0028(9) 0.0016(9) C4 0.0246(11) 0.0268(11) 0.0212(11) 0.0057(9) 0.0047(9) 0.0007(9) C5 0.0269(12) 0.0271(12) 0.0257(11) 0.0009(9) 0.0009(9) -0.0001(9) C6 0.0238(11) 0.0282(12) 0.0255(11) -0.0001(9) -0.0013(9) -0.0004(9) C7 0.0193(11) 0.0299(12) 0.0245(11) 0.0011(9) -0.0016(9) -0.0004(9) C8 0.0247(12) 0.0297(12) 0.0374(13) 0.0039(10) 0.0004(10) -0.0034(9) C9 0.0204(11) 0.0371(13) 0.0349(13) 0.0045(10) 0.0001(10) 0.0030(10) C10 0.0232(11) 0.0323(12) 0.0225(11) -0.0010(9) 0.0042(9) 0.0007(9) C11 0.0336(13) 0.0412(14) 0.0249(12) 0.0065(10) 0.0012(10) -0.0003(11) C12 0.0326(13) 0.0319(13) 0.0344(13) -0.0008(10) 0.0042(10) 0.0050(10) C13 0.0246(11) 0.0359(13) 0.0293(12) 0.0109(10) 0.0046(10) 0.0020(10) C14 0.0243(12) 0.0480(15) 0.0372(13) 0.0136(11) 0.0064(10) 0.0004(11) C15 0.0394(14) 0.0470(15) 0.0296(13) 0.0030(11) 0.0113(11) 0.0002(12) C16 0.0293(12) 0.0350(13) 0.0345(13) 0.0122(10) 0.0038(10) 0.0107(10) C17 0.0556(17) 0.0315(14) 0.0535(17) 0.0145(12) 0.0130(14) 0.0097(12) C18 0.0359(14) 0.0662(19) 0.0386(15) 0.0204(13) 0.0010(12) 0.0157(13) C19 0.0191(11) 0.0283(11) 0.0248(11) 0.0001(9) 0.0055(9) 0.0015(9) C20 0.0259(12) 0.0317(12) 0.0370(13) 0.0036(10) -0.0008(10) 0.0031(10) C21 0.0324(13) 0.0310(13) 0.0492(16) -0.0043(11) -0.0027(12) -0.0052(11) C22 0.0256(12) 0.0462(15) 0.0306(13) -0.0046(11) -0.0030(10) -0.0039(11) C23 0.0230(11) 0.0423(14) 0.0248(11) 0.0039(10) 0.0033(9) 0.0030(10) C24 0.0238(11) 0.0312(12) 0.0247(11) 0.0028(9) 0.0030(9) 0.0021(9) C25 0.0256(11) 0.0243(11) 0.0309(12) 0.0070(9) 0.0055(9) -0.0009(9) C26 0.0416(14) 0.0323(13) 0.0330(13) 0.0022(10) -0.0027(11) 0.0083(11) C27 0.0506(16) 0.0379(14) 0.0433(15) 0.0077(12) -0.0115(13) 0.0144(12) C28 0.0433(15) 0.0335(14) 0.0500(16) 0.0074(12) 0.0009(13) 0.0158(12) C29 0.0451(15) 0.0257(12) 0.0406(14) 0.0014(10) 0.0089(12) 0.0055(11) C30 0.0309(12) 0.0255(11) 0.0301(12) 0.0046(9) 0.0033(10) 0.0033(10) _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 P N1 1.5808(18) . ? P N2 1.6763(17) . ? P N3 1.6433(17) . ? P N4 1.6547(17) . ? N1 C1 1.402(3) . ? N2 C2 1.449(3) . ? N2 C6 1.393(3) . ? N3 C7 1.486(3) . ? N3 C10 1.495(3) . ? N4 C13 1.496(3) . ? N4 C16 1.491(3) . ? C1 C2 1.373(3) . ? C1 C19 1.465(3) . ? C2 C3 1.425(3) . ? C3 C4 1.353(3) . ? C4 C5 1.452(3) . ? C4 C25 1.480(3) . ? C5 C6 1.341(3) . ? C7 C8 1.525(3) . ? C7 C9 1.522(3) . ? C10 C11 1.522(3) . ? C10 C12 1.523(3) . ? C13 C14 1.520(3) . ? C13 C15 1.518(3) . ? C16 C17 1.530(4) . ? C16 C18 1.513(3) . ? C19 C20 1.395(3) . ? C19 C24 1.405(3) . ? C20 C21 1.384(3) . ? C21 C22 1.378(3) . ? C22 C23 1.377(3) . ? C23 C24 1.385(3) . ? C25 C26 1.393(3) . ? C25 C30 1.391(3) . ? C26 C27 1.381(3) . ? C27 C28 1.373(4) . ? C28 C29 1.374(3) . ? C29 C30 1.386(3) . ? 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 N1 P N2 97.42(9) . . ? N1 P N3 113.89(9) . . ? N1 P N4 119.56(9) . . ? N3 P N2 113.51(9) . . ? N3 P N4 103.67(9) . . ? N4 P N2 109.07(9) . . ? C1 N1 P 110.32(14) . . ? C2 N2 P 107.79(13) . . ? C6 N2 P 132.05(15) . . ? C6 N2 C2 119.91(17) . . ? C7 N3 P 120.61(13) . . ? C7 N3 C10 115.97(16) . . ? C10 N3 P 121.58(14) . . ? C13 N4 P 120.62(13) . . ? C16 N4 P 118.86(14) . . ? C16 N4 C13 113.98(16) . . ? N1 C1 C19 117.07(18) . . ? C2 C1 N1 114.35(19) . . ? C2 C1 C19 128.58(19) . . ? C1 C2 N2 110.02(18) . . ? C1 C2 C3 133.82(19) . . ? C3 C2 N2 115.93(18) . . ? C4 C3 C2 123.1(2) . . ? C3 C4 C5 118.5(2) . . ? C3 C4 C25 121.4(2) . . ? C5 C4 C25 120.10(19) . . ? C6 C5 C4 120.2(2) . . ? C5 C6 N2 121.8(2) . . ? N3 C7 C8 111.62(17) . . ? N3 C7 C9 112.36(17) . . ? C9 C7 C8 110.95(18) . . ? N3 C10 C11 114.25(18) . . ? N3 C10 C12 111.14(17) . . ? C11 C10 C12 112.06(19) . . ? N4 C13 C14 115.08(18) . . ? N4 C13 C15 111.95(18) . . ? C15 C13 C14 111.42(19) . . ? N4 C16 C17 112.23(19) . . ? N4 C16 C18 111.49(19) . . ? C18 C16 C17 112.3(2) . . ? C20 C19 C1 118.86(19) . . ? C20 C19 C24 117.7(2) . . ? C24 C19 C1 123.43(19) . . ? C21 C20 C19 120.9(2) . . ? C22 C21 C20 120.8(2) . . ? C23 C22 C21 119.0(2) . . ? C22 C23 C24 121.1(2) . . ? C23 C24 C19 120.5(2) . . ? C26 C25 C4 120.5(2) . . ? C30 C25 C4 122.0(2) . . ? C30 C25 C26 117.6(2) . . ? C27 C26 C25 120.8(2) . . ? C28 C27 C26 120.6(2) . . ? C27 C28 C29 119.7(2) . . ? C28 C29 C30 119.9(2) . . ? C29 C30 C25 121.3(2) . . ? _shelx_estimated_absorpt_T_max 0.991 _shelx_estimated_absorpt_T_min 0.975 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelxl_version_number 2014-3