data_dpa2_auto _audit_creation_date 2023-09-21 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _shelx_SHELXL_version_number '2018/3' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _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. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C37 H26 N4' _chemical_formula_sum 'C37 H26 N4' _chemical_formula_weight 526.62 _chemical_melting_point ? _chemical_oxdiff_formula 'C11 H10 N O' 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' _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. ; _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 9.8515(8) _cell_length_b 12.0994(10) _cell_length_c 13.5043(10) _cell_angle_alpha 70.355(7) _cell_angle_beta 81.809(7) _cell_angle_gamma 66.735(8) _cell_volume 1392.6(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 7648 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.4510 _cell_measurement_theta_min 1.6340 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.075 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.33596 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear whiteish colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier whiteish _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.256 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 552 _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0851 _diffrn_reflns_av_unetI/netI 0.0637 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 17484 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.027 _diffrn_reflns_theta_max 25.027 _diffrn_reflns_theta_min 1.601 _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w -11.00 87.00 0.50 20.00 -- 9.30 82.00 120.00 196 2 \w -46.00 35.00 0.50 20.00 -- 9.30 -77.00 -60.00 162 3 \w 19.00 67.00 0.50 20.00 -- 9.30 77.00-120.00 96 4 \w -17.00 11.00 0.50 20.00 -- 9.30 82.00 -30.00 56 5 \w -18.00 33.00 0.50 20.00 -- 9.30 82.00 60.00 102 6 \w 24.00 98.00 0.50 20.00 -- 9.30 82.00 -30.00 148 7 \w -15.00 24.00 0.50 20.00 -- 9.30 82.00-150.00 78 8 \w 53.00 99.00 0.50 20.00 -- 9.30 82.00-150.00 92 9 \w -79.00 33.00 0.50 20.00 -- 9.30 -77.00 30.00 224 10 \w -80.00 13.00 0.50 20.00 -- 9.30 -82.00 -30.00 186 11 \w -45.00 -20.00 0.50 20.00 -- -9.50 -82.00 -90.00 50 12 \w 48.00 78.00 0.50 20.00 -- -9.50 77.00-150.00 60 13 \w -26.00 32.00 0.50 20.00 -- -9.50 77.00-150.00 116 14 \w -8.00 17.00 0.50 20.00 -- -9.50 -82.00 -90.00 50 15 \w -25.00 4.00 0.50 20.00 -- -9.50 -82.00 150.00 58 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type ? _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0694345000 _diffrn_orient_matrix_UB_12 0.0028947000 _diffrn_orient_matrix_UB_13 -0.0118306000 _diffrn_orient_matrix_UB_21 0.0173850000 _diffrn_orient_matrix_UB_22 0.0176817000 _diffrn_orient_matrix_UB_23 -0.0544520000 _diffrn_orient_matrix_UB_31 0.0319300000 _diffrn_orient_matrix_UB_32 -0.0646312000 _diffrn_orient_matrix_UB_33 0.0023901000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2747 _reflns_number_total 4885 _reflns_odcompleteness_completeness 97.70 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _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_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _refine_diff_density_max 0.497 _refine_diff_density_min -0.224 _refine_diff_density_rms 0.046 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 370 _refine_ls_number_reflns 4885 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1241 _refine_ls_R_factor_gt 0.0760 _refine_ls_restrained_S_all 1.082 _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^)+(0.1190P)^2^+0.0850P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2092 _refine_ls_wR_factor_ref 0.2335 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Rigid bond restraints N004, C00J with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005 C014, C015 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005 3.a Aromatic/amide H refined with riding coordinates: C00B(H00B), C00D(H00D), C00G(H00G), C00H(H00H), C00I(H00I), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? 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 N001 N 0.4182(2) 0.8450(2) 0.48969(18) 0.0596(6) Uani 1 1 d . . . . . N002 N 0.6046(3) 0.9170(2) 0.39417(18) 0.0589(6) Uani 1 1 d . . . . . N003 N 0.6706(2) 0.7118(2) 0.51644(18) 0.0607(6) Uani 1 1 d . . . . . N004 N 0.3765(2) 0.3481(2) 0.84348(18) 0.0653(7) Uani 1 1 d . U . . . C005 C 0.4633(3) 0.9314(2) 0.4171(2) 0.0570(7) Uani 1 1 d . . . . . C006 C 0.4861(3) 0.6385(2) 0.6180(2) 0.0546(7) Uani 1 1 d . . . . . C007 C 0.5259(3) 0.7364(3) 0.5372(2) 0.0547(7) Uani 1 1 d . . . . . C008 C 0.7034(3) 0.8052(3) 0.4465(2) 0.0559(7) Uani 1 1 d . . . . . C009 C 0.4104(3) 0.4454(3) 0.7688(2) 0.0572(7) Uani 1 1 d . . . . . C00A C 0.3491(3) 1.0521(3) 0.3609(2) 0.0573(7) Uani 1 1 d . . . . . C00B C 0.3030(3) 0.5595(3) 0.7182(2) 0.0597(7) Uani 1 1 d . . . . . H00B H 0.204023 0.573176 0.734991 0.072 Uiso 1 1 calc R U . . . C00C C 0.2280(3) 0.3504(2) 0.8568(2) 0.0585(7) Uani 1 1 d . . . . . C00D C 0.3403(3) 0.6532(3) 0.6433(2) 0.0615(8) Uani 1 1 d . . . . . H00D H 0.265681 0.728143 0.608981 0.074 Uiso 1 1 calc R U . . . C00E C 0.8607(3) 0.7860(3) 0.4271(2) 0.0564(7) Uani 1 1 d . . . . . C00F C 0.5765(3) 0.2156(3) 0.9698(2) 0.0635(8) Uani 1 1 d . . . . . C00G C 0.3900(3) 1.1488(3) 0.2904(2) 0.0654(8) Uani 1 1 d . . . . . H00G H 0.489452 1.136521 0.278100 0.078 Uiso 1 1 calc R U . . . C00H C 0.9696(3) 0.6742(3) 0.4795(2) 0.0674(8) Uani 1 1 d . . . . . H00H H 0.943280 0.609262 0.526313 0.081 Uiso 1 1 calc R U . . . C00I C 0.5930(3) 0.5261(3) 0.6714(2) 0.0653(8) Uani 1 1 d . . . . . H00I H 0.691962 0.514935 0.657217 0.078 Uiso 1 1 calc R U . . . C00J C 0.4935(3) 0.2269(3) 0.8899(2) 0.0684(8) Uani 1 1 d . U . . . C00K C 0.6973(4) 0.1046(3) 1.0128(2) 0.0716(9) Uani 1 1 d . . . . . C00L C 0.2023(3) 1.0710(3) 0.3752(2) 0.0668(8) Uani 1 1 d . . . . . H00L H 0.173816 1.007216 0.421805 0.080 Uiso 1 1 calc R U . . . C00M C 0.5587(3) 0.4309(3) 0.7442(2) 0.0673(8) Uani 1 1 d . . . . . H00M H 0.633906 0.355948 0.777847 0.081 Uiso 1 1 calc R U . . . C00N C 0.5424(4) 0.3196(3) 1.0139(3) 0.0784(9) Uani 1 1 d . . . . . H00N H 0.463221 0.395309 0.988906 0.094 Uiso 1 1 calc R U . . . C00O C 0.2833(4) 1.2621(3) 0.2389(2) 0.0745(9) Uani 1 1 d . . . . . H00O H 0.311080 1.327443 0.194422 0.089 Uiso 1 1 calc R U . . . C00P C 0.9020(3) 0.8811(3) 0.3555(2) 0.0727(9) Uani 1 1 d . . . . . H00P H 0.830335 0.956401 0.318461 0.087 Uiso 1 1 calc R U . . . C00Q C 0.1370(4) 1.2795(3) 0.2526(3) 0.0784(9) Uani 1 1 d . . . . . H00Q H 0.065742 1.355383 0.216062 0.094 Uiso 1 1 calc R U . . . C00R C 0.1559(3) 0.3506(3) 0.7781(3) 0.0750(9) Uani 1 1 d . . . . . H00R H 0.202654 0.351415 0.713093 0.090 Uiso 1 1 calc R U . . . C00S C 0.0952(3) 1.1840(3) 0.3210(3) 0.0782(9) Uani 1 1 d . . . . . H00S H -0.004251 1.195362 0.330673 0.094 Uiso 1 1 calc R U . . . C00T C 1.1179(3) 0.6576(3) 0.4633(3) 0.0779(9) Uani 1 1 d . . . . . H00T H 1.190868 0.582411 0.499064 0.093 Uiso 1 1 calc R U . . . C00U C 0.5285(4) 0.1269(3) 0.8552(3) 0.0821(9) Uani 1 1 d . . . . . H00U H 0.471855 0.134095 0.802146 0.098 Uiso 1 1 calc R U . . . C00V C 0.1588(3) 0.3498(3) 0.9522(3) 0.0757(9) Uani 1 1 d . . . . . H00V H 0.206669 0.349727 1.006818 0.091 Uiso 1 1 calc R U . . . C00W C -0.0533(4) 0.3495(3) 0.8879(3) 0.0859(10) Uani 1 1 d . . . . . H00W H -0.148731 0.349710 0.898178 0.103 Uiso 1 1 calc R U . . . C00X C 0.6282(4) 0.3032(3) 1.0916(3) 0.0841(10) Uani 1 1 d . . . . . H00X H 0.606462 0.367935 1.120748 0.101 Uiso 1 1 calc R U . . . C00Y C 0.0166(4) 0.3497(3) 0.7923(3) 0.0841(10) Uani 1 1 d . . . . . H00Y H -0.030785 0.349109 0.737716 0.101 Uiso 1 1 calc R U . . . C00Z C 1.1547(4) 0.7545(4) 0.3931(3) 0.0840(10) Uani 1 1 d . . . . . H00Z H 1.253652 0.744711 0.382560 0.101 Uiso 1 1 calc R U . . . C010 C 1.0501(4) 0.8633(4) 0.3394(3) 0.0852(10) Uani 1 1 d . . . . . H010 H 1.077712 0.926834 0.291363 0.102 Uiso 1 1 calc R U . . . C011 C 0.6459(4) 0.0128(3) 0.8950(3) 0.0932(11) Uani 1 1 d . . . . . H011 H 0.665415 -0.054115 0.869083 0.112 Uiso 1 1 calc R U . . . C012 C 0.0173(4) 0.3491(3) 0.9669(3) 0.0877(10) Uani 1 1 d . . . . . H012 H -0.029788 0.348396 1.031817 0.105 Uiso 1 1 calc R U . . . C013 C 0.7312(4) -0.0002(3) 0.9714(3) 0.0936(11) Uani 1 1 d . . . . . H013 H 0.810698 -0.075381 0.997285 0.112 Uiso 1 1 calc R U . . . C014 C 0.7480(5) 0.1915(4) 1.1282(3) 0.0984(12) Uani 1 1 d . U . . . H014 H 0.805667 0.183660 1.180823 0.118 Uiso 1 1 calc R U . . . C015 C 0.7835(4) 0.0940(4) 1.0902(3) 0.0981(11) Uani 1 1 d . U . . . H015 H 0.865107 0.020398 1.115638 0.118 Uiso 1 1 calc R U . . . 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 N001 0.0572(15) 0.0561(15) 0.0642(15) -0.0128(12) -0.0043(12) -0.0234(13) N002 0.0528(15) 0.0563(15) 0.0652(15) -0.0113(12) -0.0076(12) -0.0218(12) N003 0.0575(16) 0.0570(15) 0.0657(15) -0.0137(12) -0.0009(12) -0.0238(12) N004 0.0529(15) 0.0629(15) 0.0702(16) 0.0006(12) -0.0106(12) -0.0256(12) C005 0.066(2) 0.0508(17) 0.0585(17) -0.0143(14) -0.0063(15) -0.0262(15) C006 0.0505(17) 0.0518(17) 0.0605(17) -0.0129(14) -0.0043(14) -0.0205(14) C007 0.0554(19) 0.0511(17) 0.0591(17) -0.0131(14) -0.0092(14) -0.0217(15) C008 0.0607(19) 0.0551(18) 0.0570(17) -0.0174(14) -0.0025(14) -0.0259(15) C009 0.0541(18) 0.0610(19) 0.0575(17) -0.0104(14) -0.0053(14) -0.0275(15) C00A 0.0571(19) 0.0533(18) 0.0634(18) -0.0193(14) -0.0082(15) -0.0189(15) C00B 0.0439(16) 0.0583(18) 0.0699(19) -0.0091(15) -0.0095(14) -0.0179(14) C00C 0.0538(18) 0.0545(17) 0.068(2) -0.0110(14) -0.0069(15) -0.0253(14) C00D 0.0527(18) 0.0567(18) 0.0705(19) -0.0088(15) -0.0109(14) -0.0211(14) C00E 0.0536(18) 0.0557(18) 0.0613(18) -0.0158(14) -0.0078(14) -0.0214(15) C00F 0.063(2) 0.066(2) 0.0594(19) -0.0037(16) -0.0040(16) -0.0346(17) C00G 0.067(2) 0.0573(19) 0.0669(19) -0.0116(16) -0.0062(16) -0.0227(17) C00H 0.066(2) 0.074(2) 0.070(2) -0.0221(17) -0.0044(16) -0.0336(17) C00I 0.0467(17) 0.0617(19) 0.077(2) -0.0080(16) -0.0015(15) -0.0205(15) C00J 0.069(2) 0.068(2) 0.072(2) -0.0140(17) -0.0043(17) -0.0349(16) C00K 0.074(2) 0.069(2) 0.064(2) 0.0031(17) -0.0141(17) -0.0330(18) C00L 0.067(2) 0.0572(19) 0.073(2) -0.0165(16) -0.0013(16) -0.0233(16) C00M 0.0493(18) 0.0621(19) 0.075(2) -0.0019(15) -0.0075(15) -0.0184(14) C00N 0.095(2) 0.079(2) 0.073(2) -0.0167(18) 0.0003(19) -0.0499(19) C00O 0.083(2) 0.059(2) 0.074(2) -0.0095(16) -0.0091(18) -0.0258(18) C00P 0.068(2) 0.071(2) 0.082(2) -0.0169(17) -0.0040(17) -0.0335(17) C00Q 0.079(2) 0.059(2) 0.079(2) -0.0130(17) -0.0109(18) -0.0101(17) C00R 0.073(2) 0.097(2) 0.070(2) -0.0307(18) 0.0037(17) -0.0444(19) C00S 0.060(2) 0.075(2) 0.085(2) -0.0181(19) -0.0047(18) -0.0139(18) C00T 0.061(2) 0.091(3) 0.085(2) -0.0286(19) -0.0097(18) -0.0273(19) C00U 0.104(3) 0.062(2) 0.081(2) -0.0211(19) -0.0056(19) -0.032(2) C00V 0.075(2) 0.090(2) 0.073(2) -0.0250(18) -0.0030(18) -0.0408(18) C00W 0.064(2) 0.098(3) 0.110(3) -0.033(2) 0.002(2) -0.0449(19) C00X 0.112(3) 0.078(2) 0.072(2) -0.0138(19) -0.019(2) -0.046(2) C00Y 0.073(2) 0.106(3) 0.095(3) -0.039(2) -0.009(2) -0.046(2) C00Z 0.061(2) 0.112(3) 0.101(3) -0.041(2) -0.001(2) -0.046(2) C010 0.075(2) 0.096(3) 0.099(3) -0.024(2) 0.001(2) -0.052(2) C011 0.123(3) 0.062(2) 0.093(3) -0.023(2) -0.015(2) -0.029(2) C012 0.075(2) 0.112(3) 0.089(3) -0.035(2) 0.014(2) -0.050(2) C013 0.108(3) 0.064(2) 0.097(3) -0.011(2) -0.010(2) -0.028(2) C014 0.121(3) 0.091(3) 0.087(3) -0.011(2) -0.019(2) -0.052(3) C015 0.099(3) 0.091(3) 0.087(3) 0.000(2) -0.022(2) -0.034(2) _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 N001 C005 1.343(3) . ? N001 C007 1.338(3) . ? N002 C005 1.336(3) . ? N002 C008 1.338(3) . ? N003 C007 1.343(3) . ? N003 C008 1.327(3) . ? N004 C009 1.389(3) . ? N004 C00C 1.438(3) . ? N004 C00J 1.458(4) . ? C005 C00A 1.475(4) . ? C006 C007 1.457(3) . ? C006 C00D 1.383(4) . ? C006 C00I 1.380(4) . ? C008 C00E 1.471(4) . ? C009 C00B 1.382(4) . ? C009 C00M 1.406(4) . ? C00A C00G 1.397(4) . ? C00A C00L 1.367(4) . ? C00B H00B 0.9300 . ? C00B C00D 1.377(4) . ? C00C C00R 1.359(4) . ? C00C C00V 1.369(4) . ? C00D H00D 0.9300 . ? C00E C00H 1.381(4) . ? C00E C00P 1.391(4) . ? C00F C00J 1.384(4) . ? C00F C00K 1.402(4) . ? C00F C00N 1.472(4) . ? C00G H00G 0.9300 . ? C00G C00O 1.378(4) . ? C00H H00H 0.9300 . ? C00H C00T 1.389(4) . ? C00I H00I 0.9300 . ? C00I C00M 1.364(4) . ? C00J C00U 1.344(4) . ? C00K C013 1.456(5) . ? C00K C015 1.380(5) . ? C00L H00L 0.9300 . ? C00L C00S 1.387(4) . ? C00M H00M 0.9300 . ? C00N H00N 0.9300 . ? C00N C00X 1.354(4) . ? C00O H00O 0.9300 . ? C00O C00Q 1.366(4) . ? C00P H00P 0.9300 . ? C00P C010 1.384(4) . ? C00Q H00Q 0.9300 . ? C00Q C00S 1.381(4) . ? C00R H00R 0.9300 . ? C00R C00Y 1.362(4) . ? C00S H00S 0.9300 . ? C00T H00T 0.9300 . ? C00T C00Z 1.376(4) . ? C00U H00U 0.9300 . ? C00U C011 1.396(5) . ? C00V H00V 0.9300 . ? C00V C012 1.383(4) . ? C00W H00W 0.9300 . ? C00W C00Y 1.373(4) . ? C00W C012 1.352(5) . ? C00X H00X 0.9300 . ? C00X C014 1.386(5) . ? C00Y H00Y 0.9300 . ? C00Z H00Z 0.9300 . ? C00Z C010 1.350(4) . ? C010 H010 0.9300 . ? C011 H011 0.9300 . ? C011 C013 1.352(5) . ? C012 H012 0.9300 . ? C013 H013 0.9300 . ? C014 H014 0.9300 . ? C014 C015 1.344(5) . ? C015 H015 0.9300 . ? 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 C007 N001 C005 115.5(2) . . ? C005 N002 C008 115.1(2) . . ? C008 N003 C007 115.6(2) . . ? C009 N004 C00C 121.1(2) . . ? C009 N004 C00J 120.3(2) . . ? C00C N004 C00J 116.6(2) . . ? N001 C005 C00A 117.8(2) . . ? N002 C005 N001 124.6(3) . . ? N002 C005 C00A 117.6(2) . . ? C00D C006 C007 121.6(3) . . ? C00I C006 C007 121.1(2) . . ? C00I C006 C00D 117.2(2) . . ? N001 C007 N003 124.1(2) . . ? N001 C007 C006 118.8(2) . . ? N003 C007 C006 117.1(2) . . ? N002 C008 C00E 117.4(2) . . ? N003 C008 N002 125.1(2) . . ? N003 C008 C00E 117.5(3) . . ? N004 C009 C00M 119.9(3) . . ? C00B C009 N004 122.5(2) . . ? C00B C009 C00M 117.5(2) . . ? C00G C00A C005 120.1(3) . . ? C00L C00A C005 121.1(3) . . ? C00L C00A C00G 118.8(3) . . ? C009 C00B H00B 119.5 . . ? C00D C00B C009 121.1(2) . . ? C00D C00B H00B 119.5 . . ? C00R C00C N004 121.9(3) . . ? C00R C00C C00V 119.2(3) . . ? C00V C00C N004 118.9(3) . . ? C006 C00D H00D 119.3 . . ? C00B C00D C006 121.5(3) . . ? C00B C00D H00D 119.3 . . ? C00H C00E C008 121.0(2) . . ? C00H C00E C00P 118.8(3) . . ? C00P C00E C008 120.2(3) . . ? C00J C00F C00K 121.8(3) . . ? C00J C00F C00N 121.6(3) . . ? C00K C00F C00N 116.6(3) . . ? C00A C00G H00G 119.9 . . ? C00O C00G C00A 120.1(3) . . ? C00O C00G H00G 119.9 . . ? C00E C00H H00H 119.6 . . ? C00E C00H C00T 120.9(3) . . ? C00T C00H H00H 119.6 . . ? C006 C00I H00I 118.8 . . ? C00M C00I C006 122.3(3) . . ? C00M C00I H00I 118.8 . . ? C00F C00J N004 118.8(3) . . ? C00U C00J N004 122.6(3) . . ? C00U C00J C00F 118.5(3) . . ? C00F C00K C013 117.4(3) . . ? C015 C00K C00F 122.2(4) . . ? C015 C00K C013 120.5(4) . . ? C00A C00L H00L 119.5 . . ? C00A C00L C00S 120.9(3) . . ? C00S C00L H00L 119.5 . . ? C009 C00M H00M 119.8 . . ? C00I C00M C009 120.3(3) . . ? C00I C00M H00M 119.8 . . ? C00F C00N H00N 120.5 . . ? C00X C00N C00F 119.0(3) . . ? C00X C00N H00N 120.5 . . ? C00G C00O H00O 119.7 . . ? C00Q C00O C00G 120.6(3) . . ? C00Q C00O H00O 119.7 . . ? C00E C00P H00P 120.1 . . ? C010 C00P C00E 119.8(3) . . ? C010 C00P H00P 120.1 . . ? C00O C00Q H00Q 120.1 . . ? C00O C00Q C00S 119.8(3) . . ? C00S C00Q H00Q 120.1 . . ? C00C C00R H00R 119.3 . . ? C00C C00R C00Y 121.4(3) . . ? C00Y C00R H00R 119.3 . . ? C00L C00S H00S 120.2 . . ? C00Q C00S C00L 119.7(3) . . ? C00Q C00S H00S 120.2 . . ? C00H C00T H00T 120.6 . . ? C00Z C00T C00H 118.7(3) . . ? C00Z C00T H00T 120.6 . . ? C00J C00U H00U 118.5 . . ? C00J C00U C011 123.0(3) . . ? C011 C00U H00U 118.5 . . ? C00C C00V H00V 120.2 . . ? C00C C00V C012 119.6(3) . . ? C012 C00V H00V 120.2 . . ? C00Y C00W H00W 120.1 . . ? C012 C00W H00W 120.1 . . ? C012 C00W C00Y 119.7(3) . . ? C00N C00X H00X 119.5 . . ? C00N C00X C014 121.0(4) . . ? C014 C00X H00X 119.5 . . ? C00R C00Y C00W 119.5(3) . . ? C00R C00Y H00Y 120.3 . . ? C00W C00Y H00Y 120.3 . . ? C00T C00Z H00Z 119.4 . . ? C010 C00Z C00T 121.3(3) . . ? C010 C00Z H00Z 119.4 . . ? C00P C010 H010 119.8 . . ? C00Z C010 C00P 120.4(3) . . ? C00Z C010 H010 119.8 . . ? C00U C011 H011 120.0 . . ? C013 C011 C00U 119.9(3) . . ? C013 C011 H011 120.0 . . ? C00V C012 H012 119.7 . . ? C00W C012 C00V 120.6(3) . . ? C00W C012 H012 119.7 . . ? C00K C013 H013 120.3 . . ? C011 C013 C00K 119.4(3) . . ? C011 C013 H013 120.3 . . ? C00X C014 H014 118.9 . . ? C015 C014 C00X 122.2(4) . . ? C015 C014 H014 118.9 . . ? C00K C015 H015 120.4 . . ? C014 C015 C00K 119.1(4) . . ? C014 C015 H015 120.4 . . ? 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 N001 C005 C00A C00G 175.3(2) . . . . ? N001 C005 C00A C00L -5.9(4) . . . . ? N002 C005 C00A C00G -3.0(4) . . . . ? N002 C005 C00A C00L 175.9(2) . . . . ? N002 C008 C00E C00H 178.6(2) . . . . ? N002 C008 C00E C00P -1.0(4) . . . . ? N003 C008 C00E C00H 0.4(4) . . . . ? N003 C008 C00E C00P -179.3(2) . . . . ? N004 C009 C00B C00D -178.9(2) . . . . ? N004 C009 C00M C00I -179.7(2) . . . . ? N004 C00C C00R C00Y 178.3(3) . . . . ? N004 C00C C00V C012 -178.5(3) . . . . ? N004 C00J C00U C011 176.2(3) . . . . ? C005 N001 C007 N003 0.2(4) . . . . ? C005 N001 C007 C006 179.2(2) . . . . ? C005 N002 C008 N003 0.2(4) . . . . ? C005 N002 C008 C00E -177.9(2) . . . . ? C005 C00A C00G C00O -179.1(3) . . . . ? C005 C00A C00L C00S -179.0(3) . . . . ? C006 C00I C00M C009 -1.0(5) . . . . ? C007 N001 C005 N002 -2.9(4) . . . . ? C007 N001 C005 C00A 179.0(2) . . . . ? C007 N003 C008 N002 -2.6(4) . . . . ? C007 N003 C008 C00E 175.5(2) . . . . ? C007 C006 C00D C00B 178.7(2) . . . . ? C007 C006 C00I C00M -177.3(3) . . . . ? C008 N002 C005 N001 2.7(4) . . . . ? C008 N002 C005 C00A -179.2(2) . . . . ? C008 N003 C007 N001 2.3(4) . . . . ? C008 N003 C007 C006 -176.7(2) . . . . ? C008 C00E C00H C00T -178.2(3) . . . . ? C008 C00E C00P C010 178.5(3) . . . . ? C009 N004 C00C C00R 61.6(4) . . . . ? C009 N004 C00C C00V -119.8(3) . . . . ? C009 N004 C00J C00F 79.7(3) . . . . ? C009 N004 C00J C00U -97.4(3) . . . . ? C009 C00B C00D C006 -1.9(4) . . . . ? C00A C00G C00O C00Q -2.9(5) . . . . ? C00A C00L C00S C00Q -0.8(5) . . . . ? C00B C009 C00M C00I -1.3(4) . . . . ? C00C N004 C009 C00B 13.0(4) . . . . ? C00C N004 C009 C00M -168.7(3) . . . . ? C00C N004 C00J C00F -116.3(3) . . . . ? C00C N004 C00J C00U 66.6(4) . . . . ? C00C C00R C00Y C00W 0.5(5) . . . . ? C00C C00V C012 C00W -0.2(5) . . . . ? C00D C006 C007 N001 2.7(4) . . . . ? C00D C006 C007 N003 -178.3(2) . . . . ? C00D C006 C00I C00M 1.9(4) . . . . ? C00E C00H C00T C00Z -0.4(4) . . . . ? C00E C00P C010 C00Z -0.2(5) . . . . ? C00F C00J C00U C011 -0.9(5) . . . . ? C00F C00K C013 C011 -0.4(5) . . . . ? C00F C00K C015 C014 2.3(5) . . . . ? C00F C00N C00X C014 1.1(5) . . . . ? C00G C00A C00L C00S -0.2(4) . . . . ? C00G C00O C00Q C00S 1.9(5) . . . . ? C00H C00E C00P C010 -1.2(4) . . . . ? C00H C00T C00Z C010 -1.0(5) . . . . ? C00I C006 C007 N001 -178.3(2) . . . . ? C00I C006 C007 N003 0.8(4) . . . . ? C00I C006 C00D C00B -0.4(4) . . . . ? C00J N004 C009 C00B 176.3(3) . . . . ? C00J N004 C009 C00M -5.4(4) . . . . ? C00J N004 C00C C00R -102.3(3) . . . . ? C00J N004 C00C C00V 76.3(3) . . . . ? C00J C00F C00K C013 -1.1(4) . . . . ? C00J C00F C00K C015 177.9(3) . . . . ? C00J C00F C00N C00X -179.6(3) . . . . ? C00J C00U C011 C013 -0.6(5) . . . . ? C00K C00F C00J N004 -175.5(2) . . . . ? C00K C00F C00J C00U 1.7(4) . . . . ? C00K C00F C00N C00X 0.4(4) . . . . ? C00L C00A C00G C00O 2.0(4) . . . . ? C00M C009 C00B C00D 2.7(4) . . . . ? C00N C00F C00J N004 4.5(4) . . . . ? C00N C00F C00J C00U -178.3(3) . . . . ? C00N C00F C00K C013 178.9(2) . . . . ? C00N C00F C00K C015 -2.1(4) . . . . ? C00N C00X C014 C015 -1.0(5) . . . . ? C00O C00Q C00S C00L -0.1(5) . . . . ? C00P C00E C00H C00T 1.5(4) . . . . ? C00R C00C C00V C012 0.1(5) . . . . ? C00T C00Z C010 C00P 1.3(5) . . . . ? C00U C011 C013 C00K 1.3(5) . . . . ? C00V C00C C00R C00Y -0.3(5) . . . . ? C00X C014 C015 C00K -0.7(5) . . . . ? C00Y C00W C012 C00V 0.5(5) . . . . ? C012 C00W C00Y C00R -0.6(5) . . . . ? C013 C00K C015 C014 -178.8(3) . . . . ? C015 C00K C013 C011 -179.4(3) . . . . ? _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 4.880 _oxdiff_exptl_absorpt_empirical_full_min 0.381