data_global _publ_contact_author_name 'Zeller, Matthias' _publ_contact_author_address ; Department of Chemistry Purdue University 560 Oval Dr. W. Lafayette IN 47907-2084 USA ; _publ_contact_author_email 'zeller4@purdue.edu' _publ_contact_author_fax '1(765)4940239' _publ_contact_author_phone '1(765)4944572' loop_ _publ_author_name _publ_author_address _publ_author_footnote 'Zeller, Matthias' ; Department of Chemistry Purdue University 560 Oval Dr. W. Lafayette IN 47907-2084 USA ; ; ? ; 'Dyak, Neetu' ; Department of Chemistry Purdue University 560 Oval Dr. W. Lafayette IN 47907-2084 USA ; ; ? ; 'Sintim, Herman' ; Department of Chemistry Purdue University 560 Oval Dr. W. Lafayette IN 47907-2084 USA ; ; ? ; _publ_section_references ; Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R., Towler, M. (2004). J. Appl. Cryst., 37, 335--338. Bruker (2017). Apex3 v2017.3-0, SAINT V8.38A, Bruker AXS Inc.: Madison (WI), USA, 2017. H\"ubschle, C. B., Sheldrick, G. M. and Dittrich, B. (2011). J. Appl. Cryst., 44, 1281--1284. Sheldrick, G.M. (2008). Acta Cryst., A64, 112--122. Sheldrick, G. M. (2018). SHELXL2018. University of G\"ottingen, Germany. Sheldrick G. M. (2015). "Crystal structure refinement with SHELXL", Acta Cryst., C71, 3-8. Sheldrick, G. M. (2012). TWINABS. Ver. 2012/1. Spek, A. L. (2003). J. Appl. Cryst., 36, 7--13. CSD: Groom, C. R. & Allen, F. H. (2014). Angew. Chem. Int. Ed., 53, 662--671. Publcif: Westrip, S. P. (2010). J. Appl. Cryst., 43, 920--925. ; _publ_section_acknowledgements ; This material is based upon work supported by the National Science Foundation through the Major Research Instrumentation Program under Grant No. CHE 1625543. (Funding for the single crystal X-ray diffractometer). ; data_75_0m _audit_creation_method 'SHELXL-2018/3' _shelx_SHELXL_version_number '2018/3' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C19 H18 F3 N5, 2(C2 H6 O)' _chemical_formula_sum 'C23 H30 F3 N5 O2' _chemical_formula_weight 465.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 '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' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.8976(5) _cell_length_b 15.4264(8) _cell_length_c 16.4770(9) _cell_angle_alpha 105.039(2) _cell_angle_beta 105.423(2) _cell_angle_gamma 93.516(2) _cell_volume 2319.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9714 _cell_measurement_theta_min 2.9038 _cell_measurement_theta_max 79.5828 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.333 _exptl_crystal_F_000 984 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.310 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.040 _exptl_absorpt_coefficient_mu 0.872 _shelx_estimated_absorpt_T_min 0.774 _shelx_estimated_absorpt_T_max 0.966 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5881 _exptl_absorpt_correction_T_max 0.7543 _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_absorpt_special_details ? _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_source 'I-mu-S microsource X-ray tube' _diffrn_source_current '1.0 mA' _diffrn_source_voltage '50 kV' _diffrn_radiation_monochromator 'laterally graded multilayer (Goebel) mirror' _diffrn_measurement_device_type ; Bruker AXS D8 Quest CMOS diffractometer with PhotonII charge-integrating pixel array detector (CPAD) ; _diffrn_measurement_method 'omega and phi scans' _diffrn_detector_area_resol_mean 7.4074 _diffrn_reflns_number 60418 _diffrn_reflns_av_unetI/netI 0.0421 _diffrn_reflns_av_R_equivalents 0.0575 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.904 _diffrn_reflns_theta_max 80.911 _diffrn_reflns_theta_full 67.679 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 10031 _reflns_number_gt 8494 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _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. ; _computing_data_collection 'Apex3 v2017.3-0 (Bruker, 2017)' _computing_cell_refinement 'SAINT V8.38A (Bruker, 2016)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2016)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement ; SHELXL-2018/3 (Sheldrick, 2015, 2018), SHELXLE Rev946 (H\"ubschle et al., 2011) ; _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; The fluorine atoms of the two trifluoromethyl groups were refined as disordered by slight rotation. The major and minor disordered moieties were each restrained to have similar geometries. Uij components of ADPs for disordered atoms closer to each other than 2.0 Angstrom were restrained to be similar. Subject to these conditions the occupancy ratios refined to 0.807(18) to 0.193(18) (molecule A) and to 0.56(4) to 0.44(4) (molecule B) . Two of the four solvate ethanol molecules were refined as disordered by inversion at the methylene carbon atom. The two disordered moieties were restrained to have similar geometries as another not disordered ethanol molecule. Uij components of ADPs for disordered atoms closer to each other than 2.0 Angstrom were restrained to be similar. Subject to these conditions the occupancy ratio refined to 0.759(7) to 0.241(7) (disorder of O4 / O5) and to 0.619(6) to 0.381(6) (disorder of O3 / O6). Amine H atom positions were freely refined. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+0.5949P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_extinction_coef 0.0021(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 10031 _refine_ls_number_parameters 740 _refine_ls_number_restraints 390 _refine_ls_R_factor_all 0.0531 _refine_ls_R_factor_gt 0.0467 _refine_ls_wR_factor_ref 0.1338 _refine_ls_wR_factor_gt 0.1283 _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_restrained_S_all 1.114 _refine_ls_shift/su_max 0.001 _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_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 N1A N 0.88892(12) 0.15975(8) 0.40657(8) 0.0254(2) Uani 1 1 d . . . . . H1NA H 0.972(2) 0.1551(12) 0.4431(12) 0.030 Uiso 1 1 d . U . . . N2A N 0.93492(15) 0.40411(9) 0.22060(9) 0.0343(3) Uani 1 1 d . . . . . H2NA H 1.005(2) 0.4439(14) 0.2178(13) 0.041 Uiso 1 1 d . U . . . N3A N 0.80994(16) 0.38134(9) 0.15603(9) 0.0375(3) Uani 1 1 d . . . . . N4A N 0.79928(13) -0.04218(9) 0.51950(8) 0.0287(3) Uani 1 1 d . . . . . H4NA H 0.7918(19) -0.0487(13) 0.5713(13) 0.034 Uiso 1 1 d . U . . . N5A N 0.85214(12) -0.10792(8) 0.47118(8) 0.0281(3) Uani 1 1 d . . . . . C1A C 0.90747(14) 0.21971(9) 0.35672(9) 0.0245(3) Uani 1 1 d . . . . . C2A C 1.03384(15) 0.28202(10) 0.38738(9) 0.0278(3) Uani 1 1 d . . . . . H2A H 1.105258 0.279074 0.437768 0.033 Uiso 1 1 calc R U . . . C3A C 1.05663(16) 0.34638(10) 0.34689(10) 0.0303(3) Uani 1 1 d . . . . . H3A H 1.142040 0.387523 0.367451 0.036 Uiso 1 1 calc R U . . . C4A C 0.94683(16) 0.34816(9) 0.27339(9) 0.0287(3) Uani 1 1 d . . . . . C5A C 0.82191(15) 0.28628(9) 0.24149(9) 0.0268(3) Uani 1 1 d . . . . . C6A C 0.80088(14) 0.21818(9) 0.28231(9) 0.0242(3) Uani 1 1 d . . . . . C7A C 0.66534(14) 0.15313(9) 0.25046(9) 0.0247(3) Uani 1 1 d . . . . . H7A H 0.587866 0.188911 0.261547 0.030 Uiso 1 1 calc R U . . . C8A C 0.61889(15) 0.09825(10) 0.15142(9) 0.0274(3) Uani 1 1 d . . . . . H8A H 0.649715 0.129806 0.112114 0.033 Uiso 1 1 calc R U . . . C9A C 0.45927(16) 0.06709(11) 0.12500(10) 0.0323(3) Uani 1 1 d . . . . . H9A H 0.420725 0.038962 0.060789 0.039 Uiso 1 1 calc R U . . . H9B H 0.407843 0.118323 0.143065 0.039 Uiso 1 1 calc R U . . . C10A C 0.44944(15) -0.00357(11) 0.17624(10) 0.0330(3) Uani 1 1 d . . . . . H10A H 0.399057 0.017203 0.220694 0.040 Uiso 1 1 calc R U . . . H10B H 0.400082 -0.063110 0.135836 0.040 Uiso 1 1 calc R U . . . C11A C 0.60554(15) -0.00911(10) 0.22023(9) 0.0271(3) Uani 1 1 d . . . . . H11A H 0.622332 -0.067156 0.235099 0.033 Uiso 1 1 calc R U . . . C12A C 0.66714(14) 0.07665(9) 0.29750(9) 0.0235(3) Uani 1 1 d . . . . . H12A H 0.603714 0.087124 0.336249 0.028 Uiso 1 1 calc R U . . . C13A C 0.81648(14) 0.06899(9) 0.35095(9) 0.0231(3) Uani 1 1 d . . . . . H13A H 0.871107 0.044278 0.309112 0.028 Uiso 1 1 calc R U . . . C14A C 0.74014(17) 0.31167(10) 0.16800(10) 0.0334(3) Uani 1 1 d . . . . . H14A H 0.648179 0.282630 0.132457 0.040 Uiso 1 1 calc R U . . . C15A C 0.67614(15) 0.00832(10) 0.15222(9) 0.0289(3) Uani 1 1 d . . . . . H15A H 0.780774 0.015591 0.173470 0.035 Uiso 1 1 calc R U . . . H15B H 0.640830 -0.038387 0.094610 0.035 Uiso 1 1 calc R U . . . C16A C 0.77606(15) 0.02731(10) 0.48476(9) 0.0283(3) Uani 1 1 d . . . . . H16A H 0.739064 0.080336 0.508429 0.034 Uiso 1 1 calc R U . . . C17A C 0.81581(14) 0.00758(9) 0.40831(9) 0.0241(3) Uani 1 1 d . . . . . C18A C 0.86174(14) -0.07766(9) 0.40344(9) 0.0256(3) Uani 1 1 d . . . . . C19A C 0.91272(17) -0.13770(11) 0.33453(10) 0.0337(3) Uani 0.807(18) 1 d D U P A 1 F1A F 0.9889(6) -0.1966(4) 0.3639(4) 0.0559(11) Uani 0.807(18) 1 d D U P A 1 F2A F 0.9980(5) -0.0894(2) 0.3050(3) 0.0479(7) Uani 0.807(18) 1 d D U P A 1 F3A F 0.8100(4) -0.1851(4) 0.2645(3) 0.0627(11) Uani 0.807(18) 1 d D U P A 1 C19C C 0.91272(17) -0.13770(11) 0.33453(10) 0.0337(3) Uani 0.193(18) 1 d D U P A 2 F1C F 1.0093(19) -0.1842(13) 0.3665(13) 0.047(4) Uani 0.193(18) 1 d D U P A 2 F2C F 0.946(3) -0.1017(10) 0.2792(12) 0.052(3) Uani 0.193(18) 1 d D U P A 2 F3C F 0.801(2) -0.2004(15) 0.2820(14) 0.068(4) Uani 0.193(18) 1 d D U P A 2 N1B N 0.31859(14) 0.37704(8) 0.15301(8) 0.0287(3) Uani 1 1 d . . . . . H1NB H 0.404(2) 0.4114(13) 0.1659(12) 0.034 Uiso 1 1 d . U . . . N2B N 0.21790(14) 0.10354(9) 0.33530(8) 0.0326(3) Uani 1 1 d . . . . . N3B N 0.33208(14) 0.16751(9) 0.37838(9) 0.0328(3) Uani 1 1 d . . . . . H3NB H 0.388(2) 0.1705(13) 0.4323(14) 0.039 Uiso 1 1 d . U . . . N4B N 0.26685(16) 0.48596(9) -0.06654(9) 0.0373(3) Uani 1 1 d . . . . . H4NB H 0.248(2) 0.5374(15) -0.0858(14) 0.045 Uiso 1 1 d . U . . . N5B N 0.34961(15) 0.43222(9) -0.10202(8) 0.0346(3) Uani 1 1 d . . . . . C1B C 0.32469(15) 0.32241(9) 0.21133(9) 0.0274(3) Uani 1 1 d . . . . . C2B C 0.43571(17) 0.34897(11) 0.29163(10) 0.0332(3) Uani 1 1 d . . . . . H2B H 0.503159 0.400533 0.303299 0.040 Uiso 1 1 calc R U . . . C3B C 0.44779(17) 0.30198(11) 0.35265(10) 0.0339(3) Uani 1 1 d . . . . . H3B H 0.521018 0.320205 0.406859 0.041 Uiso 1 1 calc R U . . . C4B C 0.34712(16) 0.22598(10) 0.33118(9) 0.0291(3) Uani 1 1 d . . . . . C5B C 0.23602(15) 0.19790(9) 0.25204(9) 0.0256(3) Uani 1 1 d . . . . . C6B C 0.22292(14) 0.24782(9) 0.18930(9) 0.0253(3) Uani 1 1 d . . . . . C7B C 0.09581(15) 0.22973(9) 0.10911(9) 0.0255(3) Uani 1 1 d . . . . . H7B H 0.014594 0.251822 0.129960 0.031 Uiso 1 1 calc R U . . . C8B C 0.04625(15) 0.13021(10) 0.05112(9) 0.0278(3) Uani 1 1 d . . . . . H8B H 0.065222 0.083735 0.083696 0.033 Uiso 1 1 calc R U . . . C9B C -0.10896(16) 0.12415(11) -0.00140(10) 0.0335(3) Uani 1 1 d . . . . . H9C H -0.165454 0.152208 0.037187 0.040 Uiso 1 1 calc R U . . . H9D H -0.151693 0.060419 -0.032427 0.040 Uiso 1 1 calc R U . . . C10B C -0.09840(16) 0.17847(11) -0.06751(11) 0.0360(3) Uani 1 1 d . . . . . H10C H -0.140194 0.140356 -0.128951 0.043 Uiso 1 1 calc R U . . . H10D H -0.146967 0.232799 -0.057748 0.043 Uiso 1 1 calc R U . . . C11B C 0.06183(15) 0.20520(10) -0.04714(9) 0.0289(3) Uani 1 1 d . . . . . H11B H 0.091484 0.218822 -0.096509 0.035 Uiso 1 1 calc R U . . . C12B C 0.11500(15) 0.28054(9) 0.04058(9) 0.0266(3) Uani 1 1 d . . . . . H12B H 0.052419 0.329013 0.040306 0.032 Uiso 1 1 calc R U . . . C13B C 0.26875(15) 0.32230(9) 0.06001(9) 0.0270(3) Uani 1 1 d . . . . . H13B H 0.327643 0.272191 0.051347 0.032 Uiso 1 1 calc R U . . . C14B C 0.15897(16) 0.12096(10) 0.25973(9) 0.0290(3) Uani 1 1 d . . . . . H14B H 0.076113 0.086473 0.216461 0.035 Uiso 1 1 calc R U . . . C15B C 0.11954(15) 0.12301(10) -0.02087(9) 0.0290(3) Uani 1 1 d . . . . . H15C H 0.086115 0.065701 -0.068968 0.035 Uiso 1 1 calc R U . . . H15D H 0.224061 0.131898 0.002313 0.035 Uiso 1 1 calc R U . . . C16B C 0.22567(18) 0.45747(11) -0.00524(10) 0.0353(3) Uani 1 1 d . . . . . H16B H 0.166418 0.485507 0.027609 0.042 Uiso 1 1 calc R U . . . C17B C 0.28543(16) 0.37976(10) 0.00126(9) 0.0292(3) Uani 1 1 d . . . . . C18B C 0.36170(15) 0.36775(10) -0.06083(9) 0.0297(3) Uani 1 1 d . . . . . C19B C 0.45212(17) 0.29713(11) -0.08297(10) 0.0348(3) Uani 0.56(4) 1 d D U P B 1 F1B F 0.3990(14) 0.2146(6) -0.0843(10) 0.0582(19) Uani 0.56(4) 1 d D U P B 1 F2B F 0.5815(12) 0.3131(7) -0.0258(8) 0.063(2) Uani 0.56(4) 1 d D U P B 1 F3B F 0.4710(13) 0.2868(8) -0.1620(5) 0.0448(14) Uani 0.56(4) 1 d D U P B 1 C19D C 0.45212(17) 0.29713(11) -0.08297(10) 0.0348(3) Uani 0.44(4) 1 d D U P B 2 F1D F 0.3872(11) 0.2154(7) -0.0968(9) 0.0408(18) Uani 0.44(4) 1 d D U P B 2 F2D F 0.5691(13) 0.3091(9) -0.0159(9) 0.057(2) Uani 0.44(4) 1 d D U P B 2 F3D F 0.496(2) 0.3021(14) -0.1505(11) 0.059(2) Uani 0.44(4) 1 d D U P B 2 O1 O 0.13905(14) 0.50759(8) 0.18613(10) 0.0476(3) Uani 1 1 d D . . . . H1 H 0.205(2) 0.4695(12) 0.1800(17) 0.071 Uiso 1 1 calc R U . . . C1 C 0.2061(2) 0.59894(12) 0.21494(14) 0.0480(4) Uani 1 1 d D . . . . H1A H 0.274970 0.606229 0.182408 0.058 Uiso 1 1 calc R U . . . H1B H 0.257617 0.615835 0.278414 0.058 Uiso 1 1 calc R U . . . C2 C 0.0945(3) 0.65807(14) 0.19833(18) 0.0691(7) Uani 1 1 d D . . . . H2C H 0.049647 0.644328 0.134924 0.104 Uiso 1 1 calc R U . . . H2D H 0.137417 0.721791 0.221998 0.104 Uiso 1 1 calc R U . . . H2E H 0.023085 0.646982 0.227142 0.104 Uiso 1 1 calc R U . . . O2 O 0.52844(14) 0.18113(10) 0.53979(8) 0.0477(3) Uani 1 1 d . . . . . H2 H 0.608(3) 0.2140(18) 0.54271(14) 0.072 Uiso 1 1 calc R U . . . C3 C 0.52427(18) 0.18467(14) 0.62661(11) 0.0432(4) Uani 1 1 d . . . . . H3C H 0.425100 0.169239 0.625518 0.052 Uiso 1 1 calc R U . . . H3D H 0.558915 0.247185 0.665511 0.052 Uiso 1 1 calc R U . . . C4 C 0.6123(2) 0.12099(17) 0.66290(14) 0.0587(5) Uani 1 1 d . . . . . H4D H 0.577611 0.058946 0.624888 0.088 Uiso 1 1 calc R U . . . H4E H 0.606115 0.124972 0.722116 0.088 Uiso 1 1 calc R U . . . H4F H 0.711005 0.137115 0.665595 0.088 Uiso 1 1 calc R U . . . O3 O 0.5610(10) 0.5337(9) 0.2424(5) 0.0573(15) Uani 0.759(7) 1 d D U P C 1 H3 H 0.579041 0.549370 0.200818 0.086 Uiso 0.759(7) 1 calc R U P C 1 C5 C 0.6807(5) 0.5586(4) 0.3154(3) 0.0827(14) Uani 0.759(7) 1 d D U P C 1 H5A H 0.745861 0.606429 0.309613 0.099 Uiso 0.759(7) 1 calc R U P C 1 H5B H 0.731112 0.505632 0.319052 0.099 Uiso 0.759(7) 1 calc R U P C 1 C6 C 0.6363(6) 0.5940(3) 0.3992(2) 0.1035(18) Uani 0.759(7) 1 d D U P C 1 H6A H 0.603709 0.652969 0.400791 0.155 Uiso 0.759(7) 1 calc R U P C 1 H6B H 0.717357 0.600637 0.450862 0.155 Uiso 0.759(7) 1 calc R U P C 1 H6C H 0.559409 0.550949 0.399408 0.155 Uiso 0.759(7) 1 calc R U P C 1 O6 O 0.548(4) 0.534(3) 0.2402(17) 0.065(6) Uani 0.241(7) 1 d D U P C 2 H6 H 0.594268 0.527066 0.203673 0.098 Uiso 0.241(7) 1 calc R U P C 2 C11 C 0.6311(14) 0.5945(10) 0.3214(9) 0.070(3) Uani 0.241(7) 1 d D U P C 2 H11C H 0.579204 0.600301 0.365829 0.083 Uiso 0.241(7) 1 calc R U P C 2 H11D H 0.651384 0.655235 0.314170 0.083 Uiso 0.241(7) 1 calc R U P C 2 C12 C 0.7662(16) 0.5582(12) 0.3510(12) 0.127(5) Uani 0.241(7) 1 d D U P C 2 H12C H 0.826280 0.565062 0.313786 0.191 Uiso 0.241(7) 1 calc R U P C 2 H12D H 0.745528 0.493902 0.346444 0.191 Uiso 0.241(7) 1 calc R U P C 2 H12E H 0.815520 0.591888 0.412200 0.191 Uiso 0.241(7) 1 calc R U P C 2 O4 O 0.7529(8) 0.2725(4) 0.5183(6) 0.043(2) Uani 0.619(6) 1 d D U P D 1 H4 H 0.781193 0.234868 0.481760 0.064 Uiso 0.619(6) 1 calc R U P D 1 C7 C 0.8510(5) 0.3540(3) 0.5537(3) 0.0525(10) Uani 0.619(6) 1 d D U P D 1 H7C H 0.947642 0.339048 0.556236 0.063 Uiso 0.619(6) 1 calc R U P D 1 H7D H 0.849738 0.383486 0.614426 0.063 Uiso 0.619(6) 1 calc R U P D 1 C8 C 0.8171(4) 0.4190(2) 0.4998(3) 0.0578(10) Uani 0.619(6) 1 d D U P D 1 H8C H 0.889737 0.472461 0.524372 0.087 Uiso 0.619(6) 1 calc R U P D 1 H8D H 0.724503 0.437526 0.500760 0.087 Uiso 0.619(6) 1 calc R U P D 1 H8E H 0.815016 0.389347 0.439100 0.087 Uiso 0.619(6) 1 calc R U P D 1 O5 O 0.7499(15) 0.2724(7) 0.5172(10) 0.049(4) Uani 0.381(6) 1 d D U P D 2 H5 H 0.801463 0.239342 0.493617 0.074 Uiso 0.381(6) 1 calc R U P D 2 C9 C 0.7944(7) 0.3655(4) 0.5256(5) 0.0460(15) Uani 0.381(6) 1 d D U P D 2 H9E H 0.731659 0.404336 0.551472 0.055 Uiso 0.381(6) 1 calc R U P D 2 H9F H 0.787161 0.373066 0.466831 0.055 Uiso 0.381(6) 1 calc R U P D 2 C10 C 0.9454(6) 0.3944(4) 0.5835(4) 0.0538(16) Uani 0.381(6) 1 d D U P D 2 H10E H 0.975715 0.457313 0.587041 0.081 Uiso 0.381(6) 1 calc R U P D 2 H10F H 1.007011 0.354979 0.558571 0.081 Uiso 0.381(6) 1 calc R U P D 2 H10G H 0.951427 0.389762 0.642549 0.081 Uiso 0.381(6) 1 calc R U P D 2 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 N1A 0.0249(6) 0.0280(6) 0.0252(6) 0.0137(5) 0.0051(4) 0.0027(4) N2A 0.0450(8) 0.0269(6) 0.0371(7) 0.0168(5) 0.0151(6) 0.0025(5) N3A 0.0489(8) 0.0321(7) 0.0383(7) 0.0211(6) 0.0131(6) 0.0061(6) N4A 0.0295(6) 0.0346(6) 0.0272(6) 0.0177(5) 0.0082(5) 0.0036(5) N5A 0.0271(6) 0.0295(6) 0.0293(6) 0.0157(5) 0.0040(5) 0.0027(5) C1A 0.0272(7) 0.0247(6) 0.0267(6) 0.0115(5) 0.0114(5) 0.0058(5) C2A 0.0279(7) 0.0279(7) 0.0288(7) 0.0101(5) 0.0082(5) 0.0038(5) C3A 0.0327(7) 0.0262(7) 0.0339(7) 0.0092(6) 0.0131(6) 0.0013(5) C4A 0.0377(8) 0.0242(7) 0.0306(7) 0.0124(5) 0.0161(6) 0.0065(5) C5A 0.0324(7) 0.0260(7) 0.0278(7) 0.0132(5) 0.0121(5) 0.0077(5) C6A 0.0263(6) 0.0252(6) 0.0265(6) 0.0122(5) 0.0111(5) 0.0069(5) C7A 0.0237(6) 0.0298(7) 0.0258(6) 0.0139(5) 0.0094(5) 0.0076(5) C8A 0.0275(7) 0.0342(7) 0.0251(6) 0.0153(6) 0.0083(5) 0.0053(5) C9A 0.0286(7) 0.0403(8) 0.0290(7) 0.0158(6) 0.0039(5) 0.0062(6) C10A 0.0253(7) 0.0403(8) 0.0335(7) 0.0170(6) 0.0034(6) 0.0008(6) C11A 0.0271(7) 0.0275(7) 0.0286(7) 0.0131(5) 0.0067(5) 0.0034(5) C12A 0.0228(6) 0.0278(7) 0.0244(6) 0.0126(5) 0.0093(5) 0.0053(5) C13A 0.0241(6) 0.0248(6) 0.0238(6) 0.0118(5) 0.0081(5) 0.0043(5) C14A 0.0401(8) 0.0308(7) 0.0343(8) 0.0189(6) 0.0096(6) 0.0062(6) C15A 0.0282(7) 0.0345(7) 0.0243(6) 0.0086(6) 0.0073(5) 0.0068(6) C16A 0.0304(7) 0.0306(7) 0.0297(7) 0.0163(6) 0.0107(5) 0.0053(5) C17A 0.0222(6) 0.0278(7) 0.0243(6) 0.0125(5) 0.0053(5) 0.0027(5) C18A 0.0229(6) 0.0274(7) 0.0270(6) 0.0130(5) 0.0035(5) 0.0026(5) C19A 0.0358(8) 0.0338(8) 0.0318(7) 0.0133(6) 0.0053(6) 0.0105(6) F1A 0.082(3) 0.0472(14) 0.052(2) 0.0258(14) 0.0234(17) 0.0395(16) F2A 0.0582(17) 0.0482(10) 0.0490(16) 0.0147(11) 0.0328(13) 0.0138(10) F3A 0.0501(13) 0.073(2) 0.0380(15) -0.0138(12) -0.0042(10) 0.0129(11) C19C 0.0358(8) 0.0338(8) 0.0318(7) 0.0133(6) 0.0053(6) 0.0105(6) F1C 0.028(4) 0.056(6) 0.038(5) -0.005(4) -0.008(3) 0.024(4) F2C 0.091(7) 0.041(4) 0.043(5) 0.023(4) 0.038(5) 0.027(5) F3C 0.068(5) 0.064(6) 0.045(7) -0.017(5) 0.008(5) -0.004(4) N1B 0.0336(6) 0.0272(6) 0.0266(6) 0.0128(5) 0.0068(5) -0.0003(5) N2B 0.0381(7) 0.0355(7) 0.0319(6) 0.0187(5) 0.0140(5) 0.0061(5) N3B 0.0369(7) 0.0397(7) 0.0284(6) 0.0202(5) 0.0098(5) 0.0065(5) N4B 0.0506(8) 0.0300(7) 0.0370(7) 0.0209(6) 0.0116(6) 0.0035(6) N5B 0.0423(7) 0.0328(7) 0.0312(6) 0.0171(5) 0.0086(5) -0.0012(5) C1B 0.0329(7) 0.0267(7) 0.0261(7) 0.0121(5) 0.0101(5) 0.0036(5) C2B 0.0355(8) 0.0330(8) 0.0309(7) 0.0128(6) 0.0071(6) -0.0015(6) C3B 0.0344(8) 0.0393(8) 0.0279(7) 0.0143(6) 0.0054(6) 0.0020(6) C4B 0.0323(7) 0.0342(7) 0.0274(7) 0.0160(6) 0.0122(6) 0.0078(6) C5B 0.0300(7) 0.0274(7) 0.0249(6) 0.0120(5) 0.0118(5) 0.0067(5) C6B 0.0287(7) 0.0265(7) 0.0252(6) 0.0115(5) 0.0110(5) 0.0064(5) C7B 0.0279(7) 0.0257(7) 0.0277(7) 0.0128(5) 0.0106(5) 0.0049(5) C8B 0.0318(7) 0.0269(7) 0.0276(7) 0.0127(5) 0.0090(5) 0.0029(5) C9B 0.0314(7) 0.0339(8) 0.0351(8) 0.0109(6) 0.0099(6) -0.0012(6) C10B 0.0313(8) 0.0385(8) 0.0371(8) 0.0171(7) 0.0028(6) 0.0021(6) C11B 0.0317(7) 0.0313(7) 0.0263(7) 0.0140(6) 0.0076(5) 0.0022(6) C12B 0.0291(7) 0.0264(7) 0.0278(7) 0.0139(5) 0.0080(5) 0.0054(5) C13B 0.0323(7) 0.0262(7) 0.0255(6) 0.0131(5) 0.0079(5) 0.0033(5) C14B 0.0341(7) 0.0302(7) 0.0283(7) 0.0144(6) 0.0125(6) 0.0044(6) C15B 0.0308(7) 0.0275(7) 0.0292(7) 0.0085(6) 0.0091(6) 0.0038(5) C16B 0.0463(9) 0.0316(8) 0.0345(8) 0.0189(6) 0.0133(7) 0.0064(6) C17B 0.0342(7) 0.0274(7) 0.0276(7) 0.0138(6) 0.0065(6) 0.0006(6) C18B 0.0321(7) 0.0296(7) 0.0277(7) 0.0145(6) 0.0047(5) -0.0026(5) C19B 0.0377(8) 0.0368(8) 0.0328(7) 0.0164(6) 0.0098(6) 0.0006(6) F1B 0.089(5) 0.031(2) 0.076(4) 0.022(3) 0.053(3) 0.010(2) F2B 0.049(3) 0.055(3) 0.064(3) 0.001(3) -0.005(2) 0.0150(19) F3B 0.050(3) 0.057(2) 0.036(2) 0.0166(19) 0.0233(16) 0.0098(19) C19D 0.0377(8) 0.0368(8) 0.0328(7) 0.0164(6) 0.0098(6) 0.0006(6) F1D 0.044(3) 0.032(3) 0.043(3) 0.0045(19) 0.013(3) 0.0028(18) F2D 0.041(3) 0.072(4) 0.054(3) 0.031(3) -0.009(2) 0.015(2) F3D 0.059(5) 0.079(5) 0.069(4) 0.050(4) 0.039(4) 0.025(4) O1 0.0496(7) 0.0301(6) 0.0731(9) 0.0191(6) 0.0303(7) 0.0061(5) C1 0.0549(11) 0.0328(9) 0.0575(11) 0.0105(8) 0.0222(9) -0.0006(8) C2 0.0873(17) 0.0368(10) 0.0740(15) 0.0192(10) 0.0041(13) 0.0121(10) O2 0.0395(7) 0.0665(9) 0.0393(6) 0.0281(6) 0.0052(5) -0.0037(6) C3 0.0338(8) 0.0590(11) 0.0376(9) 0.0177(8) 0.0094(7) -0.0008(7) C4 0.0609(12) 0.0798(15) 0.0515(11) 0.0400(11) 0.0210(10) 0.0147(11) O3 0.049(2) 0.076(3) 0.054(3) 0.039(2) 0.0135(18) -0.014(2) C5 0.066(3) 0.112(3) 0.065(2) 0.050(2) -0.0044(19) -0.027(2) C6 0.159(4) 0.058(2) 0.057(2) 0.0056(16) -0.014(2) -0.002(2) O6 0.055(8) 0.081(9) 0.057(8) 0.040(7) -0.001(6) -0.013(7) C11 0.071(6) 0.079(6) 0.066(5) 0.020(4) 0.029(4) 0.028(4) C12 0.090(8) 0.122(9) 0.117(9) -0.013(8) -0.009(8) 0.005(8) O4 0.043(3) 0.043(4) 0.054(4) 0.013(3) 0.034(3) 0.010(3) C7 0.055(3) 0.054(2) 0.041(2) 0.0025(16) 0.0163(18) -0.003(2) C8 0.061(2) 0.0380(18) 0.073(2) 0.0070(16) 0.0277(17) 0.0044(14) O5 0.052(6) 0.047(7) 0.048(6) 0.019(5) 0.009(4) -0.004(5) C9 0.043(3) 0.042(3) 0.054(3) 0.013(2) 0.015(3) 0.011(2) C10 0.049(3) 0.052(3) 0.055(3) 0.004(2) 0.019(2) 0.000(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 N1A C1A 1.4206(17) . ? N1A C13A 1.4750(18) . ? N1A H1NA 0.903(19) . ? N2A N3A 1.356(2) . ? N2A C4A 1.3650(18) . ? N2A H2NA 0.92(2) . ? N3A C14A 1.328(2) . ? N4A N5A 1.3429(18) . ? N4A C16A 1.3447(18) . ? N4A H4NA 0.91(2) . ? N5A C18A 1.3394(17) . ? C1A C6A 1.3822(19) . ? C1A C2A 1.417(2) . ? C2A C3A 1.370(2) . ? C2A H2A 0.9500 . ? C3A C4A 1.403(2) . ? C3A H3A 0.9500 . ? C4A C5A 1.402(2) . ? C5A C6A 1.4192(18) . ? C5A C14A 1.428(2) . ? C6A C7A 1.5064(19) . ? C7A C8A 1.5580(19) . ? C7A C12A 1.5693(18) . ? C7A H7A 1.0000 . ? C8A C15A 1.532(2) . ? C8A C9A 1.533(2) . ? C8A H8A 1.0000 . ? C9A C10A 1.555(2) . ? C9A H9A 0.9900 . ? C9A H9B 0.9900 . ? C10A C11A 1.5402(19) . ? C10A H10A 0.9900 . ? C10A H10B 0.9900 . ? C11A C12A 1.535(2) . ? C11A C15A 1.5381(19) . ? C11A H11A 1.0000 . ? C12A C13A 1.5353(18) . ? C12A H12A 1.0000 . ? C13A C17A 1.5028(17) . ? C13A H13A 1.0000 . ? C14A H14A 0.9500 . ? C15A H15A 0.9900 . ? C15A H15B 0.9900 . ? C16A C17A 1.3832(19) . ? C16A H16A 0.9500 . ? C17A C18A 1.4071(19) . ? C18A C19C 1.489(2) . ? C18A C19A 1.489(2) . ? C19A F3A 1.321(3) . ? C19A F1A 1.322(3) . ? C19A F2A 1.354(3) . ? C19C F2C 1.283(10) . ? C19C F1C 1.311(12) . ? C19C F3C 1.354(13) . ? N1B C1B 1.4257(17) . ? N1B C13B 1.4764(18) . ? N1B H1NB 0.92(2) . ? N2B C14B 1.3303(19) . ? N2B N3B 1.3519(19) . ? N3B C4B 1.3600(18) . ? N3B H3NB 0.90(2) . ? N4B N5B 1.337(2) . ? N4B C16B 1.344(2) . ? N4B H4NB 0.94(2) . ? N5B C18B 1.3363(18) . ? C1B C6B 1.385(2) . ? C1B C2B 1.420(2) . ? C2B C3B 1.370(2) . ? C2B H2B 0.9500 . ? C3B C4B 1.395(2) . ? C3B H3B 0.9500 . ? C4B C5B 1.408(2) . ? C5B C14B 1.4229(19) . ? C5B C6B 1.4257(18) . ? C6B C7B 1.5126(19) . ? C7B C8B 1.552(2) . ? C7B C12B 1.5750(18) . ? C7B H7B 1.0000 . ? C8B C15B 1.5313(19) . ? C8B C9B 1.533(2) . ? C8B H8B 1.0000 . ? C9B C10B 1.557(2) . ? C9B H9C 0.9900 . ? C9B H9D 0.9900 . ? C10B C11B 1.537(2) . ? C10B H10C 0.9900 . ? C10B H10D 0.9900 . ? C11B C15B 1.537(2) . ? C11B C12B 1.538(2) . ? C11B H11B 1.0000 . ? C12B C13B 1.532(2) . ? C12B H12B 1.0000 . ? C13B C17B 1.5041(18) . ? C13B H13B 1.0000 . ? C14B H14B 0.9500 . ? C15B H15C 0.9900 . ? C15B H15D 0.9900 . ? C16B C17B 1.385(2) . ? C16B H16B 0.9500 . ? C17B C18B 1.407(2) . ? C18B C19D 1.486(2) . ? C18B C19B 1.486(2) . ? C19B F3B 1.335(6) . ? C19B F2B 1.337(7) . ? C19B F1B 1.340(7) . ? C19D F3D 1.315(9) . ? C19D F1D 1.315(9) . ? C19D F2D 1.335(8) . ? O1 C1 1.422(2) . ? O1 H1 0.91(3) . ? C1 C2 1.490(3) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2C 0.9800 . ? C2 H2D 0.9800 . ? C2 H2E 0.9800 . ? O2 C3 1.429(2) . ? O2 H2 0.89(3) . ? C3 C4 1.488(3) . ? C3 H3C 0.9900 . ? C3 H3D 0.9900 . ? C4 H4D 0.9800 . ? C4 H4E 0.9800 . ? C4 H4F 0.9800 . ? O3 C5 1.395(7) . ? O3 H3 0.8400 . ? C5 C6 1.535(7) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? O6 C11 1.417(15) . ? O6 H6 0.8400 . ? C11 C12 1.492(13) . ? C11 H11C 0.9900 . ? C11 H11D 0.9900 . ? C12 H12C 0.9800 . ? C12 H12D 0.9800 . ? C12 H12E 0.9800 . ? O4 C7 1.427(7) . ? O4 H4 0.8400 . ? C7 C8 1.499(6) . ? C7 H7C 0.9900 . ? C7 H7D 0.9900 . ? C8 H8C 0.9800 . ? C8 H8D 0.9800 . ? C8 H8E 0.9800 . ? O5 C9 1.437(11) . ? O5 H5 0.8400 . ? C9 C10 1.510(8) . ? C9 H9E 0.9900 . ? C9 H9F 0.9900 . ? C10 H10E 0.9800 . ? C10 H10F 0.9800 . ? C10 H10G 0.9800 . ? 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 C1A N1A C13A 112.67(11) . . ? C1A N1A H1NA 111.2(11) . . ? C13A N1A H1NA 110.1(11) . . ? N3A N2A C4A 111.25(12) . . ? N3A N2A H2NA 119.8(13) . . ? C4A N2A H2NA 127.6(13) . . ? C14A N3A N2A 106.67(12) . . ? N5A N4A C16A 112.75(12) . . ? N5A N4A H4NA 116.8(12) . . ? C16A N4A H4NA 130.2(12) . . ? C18A N5A N4A 103.96(11) . . ? C6A C1A C2A 122.05(12) . . ? C6A C1A N1A 119.61(12) . . ? C2A C1A N1A 118.30(12) . . ? C3A C2A C1A 122.31(13) . . ? C3A C2A H2A 118.8 . . ? C1A C2A H2A 118.8 . . ? C2A C3A C4A 116.31(13) . . ? C2A C3A H3A 121.8 . . ? C4A C3A H3A 121.8 . . ? N2A C4A C5A 107.09(13) . . ? N2A C4A C3A 130.78(14) . . ? C5A C4A C3A 122.13(13) . . ? C4A C5A C6A 121.18(13) . . ? C4A C5A C14A 104.11(12) . . ? C6A C5A C14A 134.71(14) . . ? C1A C6A C5A 115.93(12) . . ? C1A C6A C7A 122.17(12) . . ? C5A C6A C7A 121.72(12) . . ? C6A C7A C8A 116.26(11) . . ? C6A C7A C12A 114.42(11) . . ? C8A C7A C12A 102.60(11) . . ? C6A C7A H7A 107.7 . . ? C8A C7A H7A 107.7 . . ? C12A C7A H7A 107.7 . . ? C15A C8A C9A 100.70(12) . . ? C15A C8A C7A 103.22(10) . . ? C9A C8A C7A 107.29(11) . . ? C15A C8A H8A 114.7 . . ? C9A C8A H8A 114.7 . . ? C7A C8A H8A 114.7 . . ? C8A C9A C10A 102.78(11) . . ? C8A C9A H9A 111.2 . . ? C10A C9A H9A 111.2 . . ? C8A C9A H9B 111.2 . . ? C10A C9A H9B 111.2 . . ? H9A C9A H9B 109.1 . . ? C11A C10A C9A 103.35(11) . . ? C11A C10A H10A 111.1 . . ? C9A C10A H10A 111.1 . . ? C11A C10A H10B 111.1 . . ? C9A C10A H10B 111.1 . . ? H10A C10A H10B 109.1 . . ? C12A C11A C15A 101.50(11) . . ? C12A C11A C10A 108.96(12) . . ? C15A C11A C10A 101.52(11) . . ? C12A C11A H11A 114.5 . . ? C15A C11A H11A 114.5 . . ? C10A C11A H11A 114.5 . . ? C11A C12A C13A 110.98(11) . . ? C11A C12A C7A 102.67(10) . . ? C13A C12A C7A 112.96(10) . . ? C11A C12A H12A 110.0 . . ? C13A C12A H12A 110.0 . . ? C7A C12A H12A 110.0 . . ? N1A C13A C17A 108.93(11) . . ? N1A C13A C12A 109.60(11) . . ? C17A C13A C12A 112.85(11) . . ? N1A C13A H13A 108.5 . . ? C17A C13A H13A 108.5 . . ? C12A C13A H13A 108.5 . . ? N3A C14A C5A 110.87(14) . . ? N3A C14A H14A 124.6 . . ? C5A C14A H14A 124.6 . . ? C8A C15A C11A 94.37(11) . . ? C8A C15A H15A 112.9 . . ? C11A C15A H15A 112.9 . . ? C8A C15A H15B 112.9 . . ? C11A C15A H15B 112.9 . . ? H15A C15A H15B 110.3 . . ? N4A C16A C17A 107.59(13) . . ? N4A C16A H16A 126.2 . . ? C17A C16A H16A 126.2 . . ? C16A C17A C18A 103.21(11) . . ? C16A C17A C13A 125.88(12) . . ? C18A C17A C13A 130.78(12) . . ? N5A C18A C17A 112.47(12) . . ? N5A C18A C19C 117.52(12) . . ? C17A C18A C19C 129.97(12) . . ? N5A C18A C19A 117.52(12) . . ? C17A C18A C19A 129.97(12) . . ? F3A C19A F1A 106.7(3) . . ? F3A C19A F2A 106.2(2) . . ? F1A C19A F2A 105.6(3) . . ? F3A C19A C18A 113.8(3) . . ? F1A C19A C18A 112.5(3) . . ? F2A C19A C18A 111.44(19) . . ? F2C C19C F1C 112.6(12) . . ? F2C C19C F3C 101.6(10) . . ? F1C C19C F3C 105.1(13) . . ? F2C C19C C18A 116.5(6) . . ? F1C C19C C18A 112.8(10) . . ? F3C C19C C18A 106.7(11) . . ? C1B N1B C13B 111.95(11) . . ? C1B N1B H1NB 110.4(12) . . ? C13B N1B H1NB 111.7(12) . . ? C14B N2B N3B 106.39(12) . . ? N2B N3B C4B 111.49(12) . . ? N2B N3B H3NB 122.8(13) . . ? C4B N3B H3NB 125.7(13) . . ? N5B N4B C16B 112.64(13) . . ? N5B N4B H4NB 117.5(13) . . ? C16B N4B H4NB 129.8(13) . . ? C18B N5B N4B 104.51(12) . . ? C6B C1B C2B 122.69(13) . . ? C6B C1B N1B 119.87(13) . . ? C2B C1B N1B 117.43(12) . . ? C3B C2B C1B 121.51(14) . . ? C3B C2B H2B 119.2 . . ? C1B C2B H2B 119.2 . . ? C2B C3B C4B 116.63(14) . . ? C2B C3B H3B 121.7 . . ? C4B C3B H3B 121.7 . . ? N3B C4B C3B 129.65(14) . . ? N3B C4B C5B 107.20(13) . . ? C3B C4B C5B 123.14(13) . . ? C4B C5B C14B 103.64(12) . . ? C4B C5B C6B 119.96(13) . . ? C14B C5B C6B 136.37(13) . . ? C1B C6B C5B 116.07(13) . . ? C1B C6B C7B 120.59(12) . . ? C5B C6B C7B 122.83(12) . . ? C6B C7B C8B 117.77(11) . . ? C6B C7B C12B 114.13(11) . . ? C8B C7B C12B 102.54(11) . . ? C6B C7B H7B 107.3 . . ? C8B C7B H7B 107.3 . . ? C12B C7B H7B 107.3 . . ? C15B C8B C9B 101.18(11) . . ? C15B C8B C7B 103.20(11) . . ? C9B C8B C7B 107.24(12) . . ? C15B C8B H8B 114.6 . . ? C9B C8B H8B 114.6 . . ? C7B C8B H8B 114.6 . . ? C8B C9B C10B 102.68(11) . . ? C8B C9B H9C 111.2 . . ? C10B C9B H9C 111.2 . . ? C8B C9B H9D 111.2 . . ? C10B C9B H9D 111.2 . . ? H9C C9B H9D 109.1 . . ? C11B C10B C9B 103.42(12) . . ? C11B C10B H10C 111.1 . . ? C9B C10B H10C 111.1 . . ? C11B C10B H10D 111.1 . . ? C9B C10B H10D 111.1 . . ? H10C C10B H10D 109.0 . . ? C10B C11B C15B 101.41(11) . . ? C10B C11B C12B 108.76(12) . . ? C15B C11B C12B 101.77(11) . . ? C10B C11B H11B 114.5 . . ? C15B C11B H11B 114.5 . . ? C12B C11B H11B 114.5 . . ? C13B C12B C11B 112.86(12) . . ? C13B C12B C7B 112.32(11) . . ? C11B C12B C7B 102.60(11) . . ? C13B C12B H12B 109.6 . . ? C11B C12B H12B 109.6 . . ? C7B C12B H12B 109.6 . . ? N1B C13B C17B 110.28(11) . . ? N1B C13B C12B 107.99(11) . . ? C17B C13B C12B 112.69(11) . . ? N1B C13B H13B 108.6 . . ? C17B C13B H13B 108.6 . . ? C12B C13B H13B 108.6 . . ? N2B C14B C5B 111.28(13) . . ? N2B C14B H14B 124.4 . . ? C5B C14B H14B 124.4 . . ? C8B C15B C11B 94.36(11) . . ? C8B C15B H15C 112.9 . . ? C11B C15B H15C 112.9 . . ? C8B C15B H15D 112.9 . . ? C11B C15B H15D 112.9 . . ? H15C C15B H15D 110.3 . . ? N4B C16B C17B 107.48(14) . . ? N4B C16B H16B 126.3 . . ? C17B C16B H16B 126.3 . . ? C16B C17B C18B 103.27(12) . . ? C16B C17B C13B 127.46(14) . . ? C18B C17B C13B 129.26(13) . . ? N5B C18B C17B 112.09(14) . . ? N5B C18B C19D 118.70(13) . . ? C17B C18B C19D 129.19(13) . . ? N5B C18B C19B 118.70(13) . . ? C17B C18B C19B 129.19(13) . . ? F3B C19B F2B 106.2(7) . . ? F3B C19B F1B 105.2(6) . . ? F2B C19B F1B 104.5(6) . . ? F3B C19B C18B 113.2(5) . . ? F2B C19B C18B 113.6(5) . . ? F1B C19B C18B 113.3(6) . . ? F3D C19D F1D 110.6(10) . . ? F3D C19D F2D 105.8(9) . . ? F1D C19D F2D 106.6(7) . . ? F3D C19D C18B 112.1(7) . . ? F1D C19D C18B 111.5(6) . . ? F2D C19D C18B 110.0(6) . . ? C1 O1 H1 109.5 . . ? O1 C1 C2 108.02(17) . . ? O1 C1 H1A 110.1 . . ? C2 C1 H1A 110.1 . . ? O1 C1 H1B 110.1 . . ? C2 C1 H1B 110.1 . . ? H1A C1 H1B 108.4 . . ? C1 C2 H2C 109.5 . . ? C1 C2 H2D 109.5 . . ? H2C C2 H2D 109.5 . . ? C1 C2 H2E 109.5 . . ? H2C C2 H2E 109.5 . . ? H2D C2 H2E 109.5 . . ? C3 O2 H2 109.5 . . ? O2 C3 C4 111.86(16) . . ? O2 C3 H3C 109.2 . . ? C4 C3 H3C 109.2 . . ? O2 C3 H3D 109.2 . . ? C4 C3 H3D 109.2 . . ? H3C C3 H3D 107.9 . . ? C3 C4 H4D 109.5 . . ? C3 C4 H4E 109.5 . . ? H4D C4 H4E 109.5 . . ? C3 C4 H4F 109.5 . . ? H4D C4 H4F 109.5 . . ? H4E C4 H4F 109.5 . . ? C5 O3 H3 109.5 . . ? O3 C5 C6 109.6(6) . . ? O3 C5 H5A 109.8 . . ? C6 C5 H5A 109.8 . . ? O3 C5 H5B 109.8 . . ? C6 C5 H5B 109.8 . . ? H5A C5 H5B 108.2 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C11 O6 H6 109.5 . . ? O6 C11 C12 108.8(19) . . ? O6 C11 H11C 109.9 . . ? C12 C11 H11C 109.9 . . ? O6 C11 H11D 109.9 . . ? C12 C11 H11D 109.9 . . ? H11C C11 H11D 108.3 . . ? C11 C12 H12C 109.5 . . ? C11 C12 H12D 109.5 . . ? H12C C12 H12D 109.5 . . ? C11 C12 H12E 109.5 . . ? H12C C12 H12E 109.5 . . ? H12D C12 H12E 109.5 . . ? C7 O4 H4 109.5 . . ? O4 C7 C8 112.0(5) . . ? O4 C7 H7C 109.2 . . ? C8 C7 H7C 109.2 . . ? O4 C7 H7D 109.2 . . ? C8 C7 H7D 109.2 . . ? H7C C7 H7D 107.9 . . ? C7 C8 H8C 109.5 . . ? C7 C8 H8D 109.5 . . ? H8C C8 H8D 109.5 . . ? C7 C8 H8E 109.5 . . ? H8C C8 H8E 109.5 . . ? H8D C8 H8E 109.5 . . ? C9 O5 H5 109.5 . . ? O5 C9 C10 110.2(8) . . ? O5 C9 H9E 109.6 . . ? C10 C9 H9E 109.6 . . ? O5 C9 H9F 109.6 . . ? C10 C9 H9F 109.6 . . ? H9E C9 H9F 108.1 . . ? C9 C10 H10E 109.5 . . ? C9 C10 H10F 109.5 . . ? H10E C10 H10F 109.5 . . ? C9 C10 H10G 109.5 . . ? H10E C10 H10G 109.5 . . ? H10F C10 H10G 109.5 . . ? 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 C4A N2A N3A C14A 1.02(17) . . . . ? C16A N4A N5A C18A -0.10(15) . . . . ? C13A N1A C1A C6A 39.17(17) . . . . ? C13A N1A C1A C2A -143.25(12) . . . . ? C6A C1A C2A C3A 2.0(2) . . . . ? N1A C1A C2A C3A -175.50(13) . . . . ? C1A C2A C3A C4A 0.7(2) . . . . ? N3A N2A C4A C5A -0.52(17) . . . . ? N3A N2A C4A C3A 179.63(15) . . . . ? C2A C3A C4A N2A 178.31(14) . . . . ? C2A C3A C4A C5A -1.5(2) . . . . ? N2A C4A C5A C6A 179.90(12) . . . . ? C3A C4A C5A C6A -0.2(2) . . . . ? N2A C4A C5A C14A -0.16(16) . . . . ? C3A C4A C5A C14A 179.70(13) . . . . ? C2A C1A C6A C5A -3.64(19) . . . . ? N1A C1A C6A C5A 173.84(12) . . . . ? C2A C1A C6A C7A -178.89(12) . . . . ? N1A C1A C6A C7A -1.41(19) . . . . ? C4A C5A C6A C1A 2.77(19) . . . . ? C14A C5A C6A C1A -177.13(15) . . . . ? C4A C5A C6A C7A 178.05(12) . . . . ? C14A C5A C6A C7A -1.9(2) . . . . ? C1A C6A C7A C8A -130.23(13) . . . . ? C5A C6A C7A C8A 54.79(17) . . . . ? C1A C6A C7A C12A -10.82(18) . . . . ? C5A C6A C7A C12A 174.20(12) . . . . ? C6A C7A C8A C15A 95.99(13) . . . . ? C12A C7A C8A C15A -29.63(13) . . . . ? C6A C7A C8A C9A -158.18(11) . . . . ? C12A C7A C8A C9A 76.20(13) . . . . ? C15A C8A C9A C10A 38.92(14) . . . . ? C7A C8A C9A C10A -68.68(14) . . . . ? C8A C9A C10A C11A -3.99(15) . . . . ? C9A C10A C11A C12A 74.40(14) . . . . ? C9A C10A C11A C15A -32.17(14) . . . . ? C15A C11A C12A C13A -80.82(12) . . . . ? C10A C11A C12A C13A 172.60(10) . . . . ? C15A C11A C12A C7A 40.14(12) . . . . ? C10A C11A C12A C7A -66.44(13) . . . . ? C6A C7A C12A C11A -133.21(11) . . . . ? C8A C7A C12A C11A -6.39(12) . . . . ? C6A C7A C12A C13A -13.61(16) . . . . ? C8A C7A C12A C13A 113.21(12) . . . . ? C1A N1A C13A C17A 173.83(11) . . . . ? C1A N1A C13A C12A -62.26(13) . . . . ? C11A C12A C13A N1A 163.04(10) . . . . ? C7A C12A C13A N1A 48.35(14) . . . . ? C11A C12A C13A C17A -75.37(14) . . . . ? C7A C12A C13A C17A 169.94(11) . . . . ? N2A N3A C14A C5A -1.12(18) . . . . ? C4A C5A C14A N3A 0.81(17) . . . . ? C6A C5A C14A N3A -179.27(15) . . . . ? C9A C8A C15A C11A -57.78(12) . . . . ? C7A C8A C15A C11A 53.02(12) . . . . ? C12A C11A C15A C8A -57.26(12) . . . . ? C10A C11A C15A C8A 55.07(13) . . . . ? N5A N4A C16A C17A -0.11(16) . . . . ? N4A C16A C17A C18A 0.26(15) . . . . ? N4A C16A C17A C13A -175.95(12) . . . . ? N1A C13A C17A C16A 48.67(17) . . . . ? C12A C13A C17A C16A -73.30(17) . . . . ? N1A C13A C17A C18A -126.46(15) . . . . ? C12A C13A C17A C18A 111.57(16) . . . . ? N4A N5A C18A C17A 0.28(15) . . . . ? N4A N5A C18A C19C -177.74(12) . . . . ? N4A N5A C18A C19A -177.74(12) . . . . ? C16A C17A C18A N5A -0.34(16) . . . . ? C13A C17A C18A N5A 175.61(13) . . . . ? C16A C17A C18A C19C 177.36(15) . . . . ? C13A C17A C18A C19C -6.7(2) . . . . ? C16A C17A C18A C19A 177.36(15) . . . . ? C13A C17A C18A C19A -6.7(2) . . . . ? N5A C18A C19A F3A 98.3(4) . . . . ? C17A C18A C19A F3A -79.3(4) . . . . ? N5A C18A C19A F1A -23.2(3) . . . . ? C17A C18A C19A F1A 159.2(3) . . . . ? N5A C18A C19A F2A -141.6(3) . . . . ? C17A C18A C19A F2A 40.7(3) . . . . ? N5A C18A C19C F2C -167.8(14) . . . . ? C17A C18A C19C F2C 14.6(14) . . . . ? N5A C18A C19C F1C -35.2(11) . . . . ? C17A C18A C19C F1C 147.2(11) . . . . ? N5A C18A C19C F3C 79.7(12) . . . . ? C17A C18A C19C F3C -97.9(12) . . . . ? C14B N2B N3B C4B 0.02(17) . . . . ? C16B N4B N5B C18B -0.46(18) . . . . ? C13B N1B C1B C6B -36.42(18) . . . . ? C13B N1B C1B C2B 144.85(13) . . . . ? C6B C1B C2B C3B -0.4(2) . . . . ? N1B C1B C2B C3B 178.29(14) . . . . ? C1B C2B C3B C4B 1.1(2) . . . . ? N2B N3B C4B C3B 178.27(15) . . . . ? N2B N3B C4B C5B -0.37(17) . . . . ? C2B C3B C4B N3B -179.44(15) . . . . ? C2B C3B C4B C5B -1.0(2) . . . . ? N3B C4B C5B C14B 0.54(15) . . . . ? C3B C4B C5B C14B -178.21(14) . . . . ? N3B C4B C5B C6B 178.94(12) . . . . ? C3B C4B C5B C6B 0.2(2) . . . . ? C2B C1B C6B C5B -0.4(2) . . . . ? N1B C1B C6B C5B -179.09(12) . . . . ? C2B C1B C6B C7B 171.57(13) . . . . ? N1B C1B C6B C7B -7.1(2) . . . . ? C4B C5B C6B C1B 0.52(19) . . . . ? C14B C5B C6B C1B 178.26(15) . . . . ? C4B C5B C6B C7B -171.28(13) . . . . ? C14B C5B C6B C7B 6.5(2) . . . . ? C1B C6B C7B C8B 139.02(13) . . . . ? C5B C6B C7B C8B -49.54(18) . . . . ? C1B C6B C7B C12B 18.71(18) . . . . ? C5B C6B C7B C12B -169.85(12) . . . . ? C6B C7B C8B C15B -95.09(13) . . . . ? C12B C7B C8B C15B 31.10(13) . . . . ? C6B C7B C8B C9B 158.57(11) . . . . ? C12B C7B C8B C9B -75.24(13) . . . . ? C15B C8B C9B C10B -37.52(14) . . . . ? C7B C8B C9B C10B 70.25(14) . . . . ? C8B C9B C10B C11B 2.35(15) . . . . ? C9B C10B C11B C15B 33.42(15) . . . . ? C9B C10B C11B C12B -73.33(14) . . . . ? C10B C11B C12B C13B -171.13(11) . . . . ? C15B C11B C12B C13B 82.36(13) . . . . ? C10B C11B C12B C7B 67.78(13) . . . . ? C15B C11B C12B C7B -38.74(13) . . . . ? C6B C7B C12B C13B 11.73(16) . . . . ? C8B C7B C12B C13B -116.78(12) . . . . ? C6B C7B C12B C11B 133.20(12) . . . . ? C8B C7B C12B C11B 4.69(13) . . . . ? C1B N1B C13B C17B -171.13(12) . . . . ? C1B N1B C13B C12B 65.34(14) . . . . ? C11B C12B C13B N1B -166.87(11) . . . . ? C7B C12B C13B N1B -51.46(15) . . . . ? C11B C12B C13B C17B 71.08(15) . . . . ? C7B C12B C13B C17B -173.51(11) . . . . ? N3B N2B C14B C5B 0.35(16) . . . . ? C4B C5B C14B N2B -0.56(16) . . . . ? C6B C5B C14B N2B -178.55(15) . . . . ? C9B C8B C15B C11B 57.16(12) . . . . ? C7B C8B C15B C11B -53.74(12) . . . . ? C10B C11B C15B C8B -55.39(13) . . . . ? C12B C11B C15B C8B 56.76(12) . . . . ? N5B N4B C16B C17B 0.38(19) . . . . ? N4B C16B C17B C18B -0.13(17) . . . . ? N4B C16B C17B C13B -179.11(14) . . . . ? N1B C13B C17B C16B -59.0(2) . . . . ? C12B C13B C17B C16B 61.7(2) . . . . ? N1B C13B C17B C18B 122.25(16) . . . . ? C12B C13B C17B C18B -117.00(16) . . . . ? N4B N5B C18B C17B 0.37(17) . . . . ? N4B N5B C18B C19D -178.10(13) . . . . ? N4B N5B C18B C19B -178.10(13) . . . . ? C16B C17B C18B N5B -0.15(17) . . . . ? C13B C17B C18B N5B 178.80(14) . . . . ? C16B C17B C18B C19D 178.11(15) . . . . ? C13B C17B C18B C19D -2.9(3) . . . . ? C16B C17B C18B C19B 178.11(15) . . . . ? C13B C17B C18B C19B -2.9(3) . . . . ? N5B C18B C19B F3B -22.5(6) . . . . ? C17B C18B C19B F3B 159.3(6) . . . . ? N5B C18B C19B F2B 98.8(9) . . . . ? C17B C18B C19B F2B -79.4(9) . . . . ? N5B C18B C19B F1B -142.2(7) . . . . ? C17B C18B C19B F1B 39.6(8) . . . . ? N5B C18B C19D F3D -7.9(11) . . . . ? C17B C18B C19D F3D 173.9(11) . . . . ? N5B C18B C19D F1D -132.5(6) . . . . ? C17B C18B C19D F1D 49.3(6) . . . . ? N5B C18B C19D F2D 109.4(8) . . . . ? C17B C18B C19D F2D -68.7(8) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N1A H1NA N5A 0.903(19) 2.219(19) 3.0994(16) 164.8(16) 2_756 yes N2A H2NA O1 0.92(2) 1.86(2) 2.7636(18) 167.0(19) 1_655 yes N4A H4NA N2B 0.91(2) 1.96(2) 2.8321(17) 161.2(17) 2_656 yes N4A H4NA N3B 0.91(2) 2.569(19) 3.2869(17) 136.5(15) 2_656 yes N1B H1NB O3 0.92(2) 2.22(2) 3.054(9) 151.5(16) . yes N1B H1NB O6 0.92(2) 2.16(4) 2.98(3) 149(2) . yes N3B H3NB O2 0.90(2) 1.90(2) 2.7939(18) 171.9(18) . yes N4B H4NB N3A 0.94(2) 1.93(2) 2.8467(18) 164.4(19) 2_665 yes O1 H1 N1B 0.91 1.91 2.8100(18) 171.0 . yes O2 H2 O4 0.89 1.84 2.709(6) 165.4 . yes O3 H3 N5B 0.84 2.01 2.841(11) 168.0 2_665 yes O6 H6 N5B 0.84 2.12 2.87(4) 148.8 2_665 yes O4 H4 N1A 0.84 2.03 2.858(6) 168.2 . yes O5 H5 N1A 0.84 2.05 2.867(13) 164.9 . yes _refine_diff_density_max 0.291 _refine_diff_density_min -0.259 _refine_diff_density_rms 0.052 _shelx_res_file ; TITL 75_0m in P-1 75_0m.res created by SHELXL-2018/3 at 07:34:21 on 05-Feb-2019 CELL 1.54178 9.8976 15.4264 16.4770 105.039 105.423 93.516 ZERR 4 0.0005 0.0008 0.0009 0.002 0.002 0.002 LATT 1 SFAC C H F N O UNIT 92 120 12 20 8 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -123.150 SIZE 0.31 0.20 0.04 OMIT -2 -9 20 L.S. 15 FMAP 2 PLAN -20 ACTA BOND $H CONF HTAB EQIV $1 -x+2, -y, -z+1 HTAB N1A N5A_$1 EQIV $2 x+1, y, z HTAB N2A O1_$2 EQIV $3 -x+1, -y, -z+1 HTAB N4A N2B_$3 HTAB N4A N3B_$3 HTAB N1B O3 HTAB N1B O6 HTAB N3B O2 EQIV $4 -x+1, -y+1, -z HTAB N4B N3A_$4 HTAB O1 N1B HTAB O2 O4 HTAB O3 N5B_$4 HTAB O6 N5B_$4 HTAB O4 N1A HTAB O5 N1A EADP C19A C19C EXYZ C19A C19C EADP C19B C19D EXYZ C19B C19D SIMU 0.01 O4 > C10 SIMU 0.01 O3 > C12 SIMU 0.01 C19A > F3C SIMU 0.01 C19B > F3D WGHT 0.064600 0.594900 EXTI 0.002087 FVAR 0.50924 0.61891 0.75882 0.80677 0.55525 N1A 4 0.888916 0.159747 0.406575 11.00000 0.02488 0.02802 = 0.02522 0.01365 0.00506 0.00273 H1NA 2 0.972342 0.155118 0.443124 11.00000 -1.20000 N2A 4 0.934918 0.404110 0.220595 11.00000 0.04500 0.02695 = 0.03708 0.01685 0.01508 0.00251 H2NA 2 1.005268 0.443939 0.217778 11.00000 -1.20000 N3A 4 0.809937 0.381342 0.156027 11.00000 0.04889 0.03208 = 0.03833 0.02111 0.01314 0.00609 N4A 4 0.799285 -0.042181 0.519500 11.00000 0.02948 0.03461 = 0.02718 0.01774 0.00822 0.00364 H4NA 2 0.791794 -0.048712 0.571344 11.00000 -1.20000 N5A 4 0.852136 -0.107917 0.471182 11.00000 0.02712 0.02954 = 0.02929 0.01565 0.00399 0.00266 C1A 1 0.907475 0.219711 0.356717 11.00000 0.02718 0.02468 = 0.02667 0.01154 0.01144 0.00579 C2A 1 1.033835 0.282020 0.387378 11.00000 0.02786 0.02790 = 0.02875 0.01009 0.00823 0.00381 AFIX 43 H2A 2 1.105258 0.279074 0.437768 11.00000 -1.20000 AFIX 0 C3A 1 1.056629 0.346382 0.346894 11.00000 0.03275 0.02617 = 0.03392 0.00920 0.01314 0.00129 AFIX 43 H3A 2 1.142040 0.387523 0.367451 11.00000 -1.20000 AFIX 0 C4A 1 0.946831 0.348160 0.273393 11.00000 0.03771 0.02424 = 0.03063 0.01239 0.01607 0.00652 C5A 1 0.821914 0.286283 0.241487 11.00000 0.03242 0.02601 = 0.02780 0.01316 0.01213 0.00774 C6A 1 0.800882 0.218176 0.282313 11.00000 0.02633 0.02518 = 0.02648 0.01217 0.01112 0.00688 C7A 1 0.665335 0.153134 0.250459 11.00000 0.02372 0.02980 = 0.02578 0.01386 0.00940 0.00759 AFIX 13 H7A 2 0.587866 0.188911 0.261547 11.00000 -1.20000 AFIX 0 C8A 1 0.618892 0.098248 0.151420 11.00000 0.02753 0.03420 = 0.02509 0.01526 0.00831 0.00532 AFIX 13 H8A 2 0.649715 0.129806 0.112114 11.00000 -1.20000 AFIX 0 C9A 1 0.459275 0.067094 0.125004 11.00000 0.02862 0.04027 = 0.02900 0.01580 0.00394 0.00623 AFIX 23 H9A 2 0.420725 0.038962 0.060789 11.00000 -1.20000 H9B 2 0.407843 0.118323 0.143065 11.00000 -1.20000 AFIX 0 C10A 1 0.449444 -0.003571 0.176236 11.00000 0.02530 0.04032 = 0.03353 0.01697 0.00339 0.00076 AFIX 23 H10A 2 0.399057 0.017203 0.220694 11.00000 -1.20000 H10B 2 0.400082 -0.063110 0.135836 11.00000 -1.20000 AFIX 0 C11A 1 0.605539 -0.009107 0.220229 11.00000 0.02713 0.02753 = 0.02863 0.01307 0.00667 0.00340 AFIX 13 H11A 2 0.622332 -0.067156 0.235099 11.00000 -1.20000 AFIX 0 C12A 1 0.667144 0.076654 0.297499 11.00000 0.02280 0.02781 = 0.02444 0.01256 0.00927 0.00526 AFIX 13 H12A 2 0.603714 0.087124 0.336249 11.00000 -1.20000 AFIX 0 C13A 1 0.816477 0.068995 0.350946 11.00000 0.02414 0.02484 = 0.02383 0.01176 0.00814 0.00432 AFIX 13 H13A 2 0.871107 0.044278 0.309112 11.00000 -1.20000 AFIX 0 C14A 1 0.740143 0.311674 0.168000 11.00000 0.04006 0.03084 = 0.03426 0.01893 0.00956 0.00621 AFIX 43 H14A 2 0.648179 0.282630 0.132457 11.00000 -1.20000 AFIX 0 C15A 1 0.676145 0.008316 0.152224 11.00000 0.02823 0.03454 = 0.02426 0.00858 0.00734 0.00681 AFIX 23 H15A 2 0.780774 0.015591 0.173470 11.00000 -1.20000 H15B 2 0.640830 -0.038387 0.094610 11.00000 -1.20000 AFIX 0 C16A 1 0.776061 0.027308 0.484760 11.00000 0.03041 0.03056 = 0.02971 0.01632 0.01073 0.00525 AFIX 43 H16A 2 0.739064 0.080336 0.508429 11.00000 -1.20000 AFIX 0 C17A 1 0.815809 0.007577 0.408314 11.00000 0.02218 0.02777 = 0.02430 0.01252 0.00533 0.00267 C18A 1 0.861739 -0.077660 0.403445 11.00000 0.02294 0.02743 = 0.02701 0.01296 0.00354 0.00262 PART 1 41 C19A 1 0.912715 -0.137700 0.334529 41.00000 0.03585 0.03384 = 0.03182 0.01327 0.00532 0.01046 F1A 3 0.988939 -0.196622 0.363921 41.00000 0.08173 0.04724 = 0.05207 0.02581 0.02344 0.03947 F2A 3 0.998008 -0.089445 0.304951 41.00000 0.05817 0.04823 = 0.04897 0.01471 0.03283 0.01381 F3A 3 0.809973 -0.185111 0.264536 41.00000 0.05007 0.07278 = 0.03797 -0.01385 -0.00417 0.01290 PART 2 -41 SAME C19A > F3A C19C 1 0.912715 -0.137700 0.334529 -41.00000 0.03585 0.03384 = 0.03182 0.01327 0.00532 0.01046 F1C 3 1.009265 -0.184234 0.366546 -41.00000 0.02769 0.05594 = 0.03772 -0.00524 -0.00818 0.02422 F2C 3 0.945573 -0.101671 0.279157 -41.00000 0.09128 0.04136 = 0.04340 0.02299 0.03784 0.02711 F3C 3 0.801048 -0.200447 0.281997 -41.00000 0.06780 0.06402 = 0.04458 -0.01677 0.00751 -0.00429 PART 0 N1B 4 0.318589 0.377035 0.153013 11.00000 0.03364 0.02717 = 0.02657 0.01278 0.00683 -0.00029 H1NB 2 0.404427 0.411351 0.165866 11.00000 -1.20000 N2B 4 0.217904 0.103542 0.335301 11.00000 0.03812 0.03549 = 0.03188 0.01873 0.01403 0.00611 N3B 4 0.332076 0.167513 0.378377 11.00000 0.03688 0.03973 = 0.02836 0.02023 0.00984 0.00651 H3NB 2 0.388487 0.170466 0.432305 11.00000 -1.20000 N4B 4 0.266855 0.485957 -0.066539 11.00000 0.05057 0.02999 = 0.03702 0.02088 0.01165 0.00347 H4NB 2 0.248190 0.537415 -0.085812 11.00000 -1.20000 N5B 4 0.349612 0.432223 -0.102020 11.00000 0.04230 0.03285 = 0.03120 0.01710 0.00856 -0.00119 C1B 1 0.324685 0.322408 0.211329 11.00000 0.03287 0.02674 = 0.02610 0.01209 0.01013 0.00364 C2B 1 0.435708 0.348975 0.291630 11.00000 0.03549 0.03304 = 0.03093 0.01284 0.00707 -0.00147 AFIX 43 H2B 2 0.503159 0.400533 0.303299 11.00000 -1.20000 AFIX 0 C3B 1 0.447787 0.301977 0.352652 11.00000 0.03442 0.03934 = 0.02789 0.01434 0.00539 0.00200 AFIX 43 H3B 2 0.521018 0.320205 0.406859 11.00000 -1.20000 AFIX 0 C4B 1 0.347117 0.225984 0.331182 11.00000 0.03231 0.03422 = 0.02737 0.01596 0.01222 0.00775 C5B 1 0.236016 0.197903 0.252043 11.00000 0.02996 0.02743 = 0.02486 0.01205 0.01178 0.00672 C6B 1 0.222919 0.247820 0.189301 11.00000 0.02865 0.02654 = 0.02525 0.01146 0.01096 0.00645 C7B 1 0.095809 0.229730 0.109112 11.00000 0.02786 0.02571 = 0.02770 0.01281 0.01065 0.00489 AFIX 13 H7B 2 0.014594 0.251822 0.129960 11.00000 -1.20000 AFIX 0 C8B 1 0.046247 0.130210 0.051120 11.00000 0.03181 0.02688 = 0.02764 0.01270 0.00896 0.00293 AFIX 13 H8B 2 0.065222 0.083735 0.083696 11.00000 -1.20000 AFIX 0 C9B 1 -0.108958 0.124154 -0.001396 11.00000 0.03140 0.03389 = 0.03506 0.01092 0.00988 -0.00122 AFIX 23 H9C 2 -0.165454 0.152208 0.037187 11.00000 -1.20000 H9D 2 -0.151693 0.060419 -0.032427 11.00000 -1.20000 AFIX 0 C10B 1 -0.098396 0.178465 -0.067513 11.00000 0.03129 0.03853 = 0.03711 0.01706 0.00278 0.00211 AFIX 23 H10C 2 -0.140194 0.140356 -0.128951 11.00000 -1.20000 H10D 2 -0.146967 0.232799 -0.057748 11.00000 -1.20000 AFIX 0 C11B 1 0.061834 0.205199 -0.047144 11.00000 0.03168 0.03131 = 0.02628 0.01404 0.00761 0.00221 AFIX 13 H11B 2 0.091484 0.218822 -0.096509 11.00000 -1.20000 AFIX 0 C12B 1 0.115000 0.280536 0.040576 11.00000 0.02909 0.02637 = 0.02782 0.01388 0.00801 0.00538 AFIX 13 H12B 2 0.052419 0.329013 0.040306 11.00000 -1.20000 AFIX 0 C13B 1 0.268750 0.322302 0.060011 11.00000 0.03233 0.02616 = 0.02545 0.01313 0.00794 0.00334 AFIX 13 H13B 2 0.327643 0.272191 0.051347 11.00000 -1.20000 AFIX 0 C14B 1 0.158968 0.120960 0.259728 11.00000 0.03412 0.03019 = 0.02830 0.01443 0.01248 0.00445 AFIX 43 H14B 2 0.076113 0.086473 0.216461 11.00000 -1.20000 AFIX 0 C15B 1 0.119544 0.123008 -0.020873 11.00000 0.03085 0.02747 = 0.02920 0.00855 0.00914 0.00380 AFIX 23 H15C 2 0.086115 0.065701 -0.068968 11.00000 -1.20000 H15D 2 0.224061 0.131898 0.002313 11.00000 -1.20000 AFIX 0 C16B 1 0.225672 0.457469 -0.005243 11.00000 0.04629 0.03158 = 0.03445 0.01889 0.01328 0.00640 AFIX 43 H16B 2 0.166418 0.485507 0.027609 11.00000 -1.20000 AFIX 0 C17B 1 0.285426 0.379761 0.001260 11.00000 0.03416 0.02741 = 0.02763 0.01383 0.00653 0.00063 C18B 1 0.361701 0.367749 -0.060833 11.00000 0.03208 0.02957 = 0.02768 0.01449 0.00473 -0.00263 PART 1 51 C19B 1 0.452124 0.297127 -0.082968 51.00000 0.03768 0.03680 = 0.03278 0.01641 0.00984 0.00062 F1B 3 0.398975 0.214570 -0.084295 51.00000 0.08949 0.03100 = 0.07612 0.02232 0.05337 0.01023 F2B 3 0.581497 0.313089 -0.025794 51.00000 0.04900 0.05539 = 0.06356 0.00070 -0.00517 0.01498 F3B 3 0.471040 0.286812 -0.161980 51.00000 0.05018 0.05737 = 0.03560 0.01655 0.02335 0.00984 PART 2 -51 SAME C19B > F3B C19D 1 0.452124 0.297127 -0.082968 -51.00000 0.03768 0.03680 = 0.03278 0.01641 0.00984 0.00062 F1D 3 0.387196 0.215357 -0.096850 -51.00000 0.04406 0.03172 = 0.04301 0.00455 0.01311 0.00276 F2D 3 0.569137 0.309067 -0.015940 -51.00000 0.04067 0.07199 = 0.05364 0.03142 -0.00898 0.01488 F3D 3 0.495913 0.302074 -0.150520 -51.00000 0.05867 0.07892 = 0.06898 0.04977 0.03879 0.02462 PART 0 O1 5 0.139047 0.507587 0.186134 11.00000 0.04962 0.03013 = 0.07309 0.01906 0.03031 0.00614 AFIX 148 H1 2 0.204647 0.469533 0.180045 11.00000 -1.50000 AFIX 0 C1 1 0.206147 0.598941 0.214941 11.00000 0.05492 0.03282 = 0.05745 0.01051 0.02216 -0.00064 AFIX 23 H1A 2 0.274970 0.606229 0.182408 11.00000 -1.20000 H1B 2 0.257617 0.615835 0.278414 11.00000 -1.20000 AFIX 0 C2 1 0.094524 0.658069 0.198330 11.00000 0.08727 0.03676 = 0.07399 0.01923 0.00409 0.01211 AFIX 137 H2C 2 0.049647 0.644328 0.134924 11.00000 -1.50000 H2D 2 0.137417 0.721791 0.221998 11.00000 -1.50000 H2E 2 0.023085 0.646982 0.227142 11.00000 -1.50000 AFIX 0 O2 5 0.528441 0.181129 0.539793 11.00000 0.03948 0.06650 = 0.03933 0.02807 0.00524 -0.00374 AFIX 148 H2 2 0.608033 0.214023 0.542707 11.00000 -1.50000 AFIX 0 C3 1 0.524267 0.184674 0.626611 11.00000 0.03377 0.05903 = 0.03760 0.01771 0.00944 -0.00082 AFIX 23 H3C 2 0.425100 0.169239 0.625518 11.00000 -1.20000 H3D 2 0.558915 0.247185 0.665511 11.00000 -1.20000 AFIX 0 C4 1 0.612259 0.120992 0.662899 11.00000 0.06086 0.07975 = 0.05151 0.04001 0.02100 0.01471 AFIX 137 H4D 2 0.577611 0.058946 0.624888 11.00000 -1.50000 H4E 2 0.606115 0.124972 0.722116 11.00000 -1.50000 H4F 2 0.711005 0.137115 0.665595 11.00000 -1.50000 AFIX 0 PART 1 31 SAME O1 > C2 O3 5 0.561040 0.533679 0.242406 31.00000 0.04914 0.07643 = 0.05418 0.03874 0.01349 -0.01358 AFIX 147 H3 2 0.579041 0.549370 0.200818 31.00000 -1.50000 AFIX 0 C5 1 0.680714 0.558623 0.315433 31.00000 0.06625 0.11198 = 0.06484 0.05019 -0.00435 -0.02716 AFIX 23 H5A 2 0.745861 0.606429 0.309613 31.00000 -1.20000 H5B 2 0.731112 0.505632 0.319052 31.00000 -1.20000 AFIX 0 C6 1 0.636279 0.593993 0.399199 31.00000 0.15876 0.05805 = 0.05721 0.00557 -0.01431 -0.00202 AFIX 137 H6A 2 0.603709 0.652969 0.400791 31.00000 -1.50000 H6B 2 0.717357 0.600637 0.450862 31.00000 -1.50000 H6C 2 0.559409 0.550949 0.399408 31.00000 -1.50000 AFIX 0 PART 2 -31 SAME O1 > C2 O6 5 0.547796 0.534161 0.240226 -31.00000 0.05496 0.08147 = 0.05726 0.04036 -0.00078 -0.01315 AFIX 147 H6 2 0.594268 0.527066 0.203673 -31.00000 -1.50000 AFIX 0 C11 1 0.631103 0.594481 0.321375 -31.00000 0.07148 0.07877 = 0.06578 0.01970 0.02942 0.02797 AFIX 23 H11C 2 0.579204 0.600301 0.365829 -31.00000 -1.20000 H11D 2 0.651384 0.655235 0.314170 -31.00000 -1.20000 AFIX 0 C12 1 0.766192 0.558224 0.350991 -31.00000 0.08953 0.12153 = 0.11731 -0.01324 -0.00922 0.00534 AFIX 137 H12C 2 0.826280 0.565062 0.313786 -31.00000 -1.50000 H12D 2 0.745528 0.493902 0.346444 -31.00000 -1.50000 H12E 2 0.815520 0.591888 0.412200 -31.00000 -1.50000 AFIX 0 PART 1 21 SAME O1 > C2 O4 5 0.752860 0.272484 0.518259 21.00000 0.04258 0.04346 = 0.05372 0.01295 0.03371 0.00999 AFIX 147 H4 2 0.781193 0.234868 0.481760 21.00000 -1.50000 AFIX 0 C7 1 0.851046 0.354044 0.553676 21.00000 0.05514 0.05446 = 0.04114 0.00255 0.01628 -0.00273 AFIX 23 H7C 2 0.947642 0.339048 0.556236 21.00000 -1.20000 H7D 2 0.849738 0.383486 0.614426 21.00000 -1.20000 AFIX 0 C8 1 0.817141 0.418965 0.499814 21.00000 0.06141 0.03795 = 0.07324 0.00700 0.02766 0.00441 AFIX 137 H8C 2 0.889737 0.472461 0.524372 21.00000 -1.50000 H8D 2 0.724503 0.437526 0.500760 21.00000 -1.50000 H8E 2 0.815016 0.389347 0.439100 21.00000 -1.50000 AFIX 0 PART 2 -21 SAME O1 > C2 O5 5 0.749865 0.272362 0.517169 -21.00000 0.05156 0.04676 = 0.04773 0.01921 0.00876 -0.00431 AFIX 147 H5 2 0.801463 0.239342 0.493617 -21.00000 -1.50000 AFIX 0 C9 1 0.794425 0.365501 0.525630 -21.00000 0.04332 0.04199 = 0.05386 0.01343 0.01519 0.01079 AFIX 23 H9E 2 0.731659 0.404336 0.551472 -21.00000 -1.20000 H9F 2 0.787161 0.373066 0.466831 -21.00000 -1.20000 AFIX 0 C10 1 0.945398 0.394428 0.583531 -21.00000 0.04913 0.05150 = 0.05506 0.00351 0.01883 0.00006 AFIX 137 H10E 2 0.975715 0.457313 0.587041 -21.00000 -1.50000 H10F 2 1.007011 0.354979 0.558571 -21.00000 -1.50000 H10G 2 0.951427 0.389762 0.642549 -21.00000 -1.50000 AFIX 0 HKLF 4 REM 75_0m in P-1 REM wR2 = 0.1338, GooF = S = 1.105, Restrained GooF = 1.114 for all data REM R1 = 0.0467 for 8494 Fo > 4sig(Fo) and 0.0531 for all 10031 data REM 740 parameters refined using 390 restraints END WGHT 0.0651 0.5907 REM Instructions for potential hydrogen bonds HTAB N1A N5A_$1 HTAB N2A O1_$2 HTAB N4A N2B_$3 HTAB N4A N3B_$3 HTAB C13A F2A HTAB C13A F2C HTAB C14A F2D HTAB N1B O3 HTAB N1B O6 HTAB N3B O2 HTAB N4B N3A_$4 HTAB C2B O3 HTAB C2B O6 HTAB C13B F1B HTAB C13B F1D HTAB C16B O1 HTAB O1 N1B HTAB O2 O4 HTAB O3 N5B_$4 HTAB O6 N5B_$4 HTAB O4 N1A HTAB O5 N1A REM Highest difference peak 0.291, deepest hole -0.259, 1-sigma level 0.052 Q1 1 0.7508 0.0770 0.3308 11.00000 0.05 0.29 Q2 1 0.3522 0.3870 -0.0112 11.00000 0.05 0.26 Q3 1 0.8144 0.0360 0.3903 11.00000 0.05 0.26 Q4 1 0.2951 0.2549 0.1891 11.00000 0.05 0.26 Q5 1 0.3150 0.2042 0.2935 11.00000 0.05 0.25 Q6 1 0.8480 -0.1206 0.2500 11.00000 0.05 0.25 Q7 1 0.3291 0.3731 -0.0293 11.00000 0.05 0.24 Q8 1 0.7853 0.2995 0.2153 11.00000 0.05 0.24 Q9 1 0.8994 0.2979 0.2406 11.00000 0.05 0.24 Q10 1 0.7174 0.6441 0.3673 11.00000 0.05 0.23 Q11 1 0.2852 0.4276 0.0167 11.00000 0.05 0.23 Q12 1 0.7609 0.0109 0.4239 11.00000 0.05 0.23 Q13 1 0.4412 0.3459 -0.0539 11.00000 0.05 0.23 Q14 1 0.6323 0.0331 0.2608 11.00000 0.05 0.22 Q15 1 0.8991 -0.1046 0.3721 11.00000 0.05 0.22 Q16 1 0.1976 0.3017 0.0489 11.00000 0.05 0.22 Q17 1 0.0937 0.1245 0.0202 11.00000 0.05 0.22 Q18 1 0.4250 0.2538 0.3253 11.00000 0.05 0.22 Q19 1 0.7588 0.1794 0.2589 11.00000 0.05 0.22 Q20 1 0.9422 0.2508 0.3744 11.00000 0.05 0.22 ; _shelx_res_checksum 41540 _shelx_hkl_file ; -1 0 0 217.379 16.1371 24 -1 0 0 252.724 18.7362 1 1 0 0 225.209 16.2831 6 1 0 0 216.593 16.1379 24 1 0 0 253.036 18.3441 1 1 0 0 220.464 16.3236 10 -2 0 0 227.733 16.0319 10 -2 0 0 211.035 15.9698 6 -2 0 0 212.033 15.7172 24 -2 0 0 224.187 19.2887 1 2 0 0 225.025 19.3630 1 -3 0 0 502.488 34.2055 10 -3 0 0 459.952 33.7060 24 -3 0 0 496.249 40.0126 1 -3 0 0 461.480 34.1134 6 3 0 0 524.337 39.0275 1 3 0 0 424.282 33.4702 20 -4 0 0 150.287 12.3929 6 -4 0 0 166.924 12.5067 10 -4 0 0 165.809 16.0006 1 -4 0 0 150.730 11.7890 24 4 0 0 137.503 11.4079 20 4 0 0 161.594 14.6160 1 -5 0 0 97.0655 8.50979 6 -5 0 0 86.3295 7.47592 24 5 0 0 89.1498 7.01932 20 5 0 0 81.8597 7.99747 14 -6 0 0 0.02219 0.89762 11 -6 0 0 1.52482 1.16230 16 -6 0 0 0.30910 0.50427 23 -6 0 0 1.65549 1.22506 6 -6 0 0 0.38247 1.08892 18 -6 0 0 0.65866 0.67049 19 -6 0 0 0.59910 1.15992 7 -6 0 0 0.39402 0.58821 15 -6 0 0 0.74542 0.84074 24 6 0 0 0.34900 0.90238 14 6 0 0 0.25139 0.52014 20 -7 0 0 96.6552 7.53616 15 -7 0 0 92.3416 8.02882 19 -7 0 0 96.8930 9.68170 6 -7 0 0 84.8004 8.46344 11 -7 0 0 92.1070 9.33969 18 -7 0 0 92.8931 8.42573 22 -7 0 0 102.976 7.21945 23 -7 0 0 94.2396 9.77678 7 -7 0 0 96.2185 8.42789 16 -7 0 0 90.8353 8.45439 3 -7 0 0 100.567 7.68778 5 7 0 0 94.3590 9.38519 14 7 0 0 85.6524 6.90523 4 -8 0 0 65.5286 4.82804 23 -8 0 0 56.8624 5.59573 19 -8 0 0 57.6987 5.12417 15 -8 0 0 54.6741 5.97314 16 -8 0 0 52.5502 6.83137 18 -8 0 0 55.3196 7.35940 7 -8 0 0 57.4242 5.90094 22 -8 0 0 60.8528 5.21939 5 -8 0 0 54.9811 5.94794 3 -8 0 0 49.0433 6.02021 11 -8 0 0 50.0729 9.72930 6 8 0 0 54.1689 4.48271 4 -9 0 0 135.729 10.6792 19 -9 0 0 135.062 12.8833 7 -9 0 0 132.320 12.3214 18 -9 0 0 127.515 10.7121 3 -9 0 0 99.0561 12.0960 6 -9 0 0 123.895 10.8703 16 -9 0 0 120.616 11.2391 11 9 0 0 124.545 9.38732 4 -10 0 0 5.71972 1.86805 19 -10 0 0 3.62239 2.50750 7 -10 0 0 4.28230 1.72406 16 -10 0 0 4.43028 2.31339 18 -10 0 0 2.93427 1.39297 3 -10 0 0 3.80531 1.94251 11 10 0 0 2.37773 0.83504 4 -11 0 0 5.56161 1.62502 16 -11 0 0 4.49355 1.62001 11 -11 0 0 6.99040 2.20758 18 -11 0 0 6.60555 2.33164 7 -12 0 0 2.37315 0.85431 11 -12 1 0 3.77548 0.98445 11 -11 1 0 6.81123 2.25597 18 -11 1 0 4.08377 1.39395 16 -11 1 0 4.57219 1.68952 11 -11 1 0 4.05028 2.16133 7 10 -1 0 86.5029 7.28116 4 -10 1 0 107.747 10.0237 18 -10 1 0 113.790 8.72056 19 -10 1 0 93.1472 8.91848 11 -10 1 0 111.968 10.5811 7 -10 1 0 88.3965 8.50188 3 -10 1 0 98.0663 8.77306 16 9 -1 0 86.2034 6.45652 4 -9 1 0 90.4449 8.17071 22 -9 1 0 78.4048 9.80480 18 -9 1 0 97.5641 9.46758 19 -9 1 0 74.3552 7.95441 16 -9 1 0 76.6762 10.0661 6 -9 1 0 87.1332 11.5785 7 -9 1 0 81.2800 9.11600 11 -9 1 0 88.0788 8.21629 3 8 -1 0 8.30095 2.66906 14 8 -1 0 11.6229 1.25980 4 -8 1 0 10.0805 3.42705 7 -8 1 0 10.9013 3.39594 18 -8 1 0 8.59140 2.54276 3 -8 1 0 10.8576 2.70078 22 -8 1 0 9.56931 2.65417 11 -8 1 0 10.9854 2.16190 15 -8 1 0 12.6116 1.85130 23 -8 1 0 6.42694 2.23898 16 -8 1 0 9.54193 2.37754 19 -8 1 0 12.7694 2.02093 5 7 -1 0 8.19579 0.93387 4 7 -1 0 6.09322 2.35721 14 7 -1 0 6.02980 3.32790 8 -7 1 0 7.18679 2.05836 16 -7 1 0 8.68971 1.49961 5 -7 1 0 7.29750 1.91900 19 -7 1 0 7.24298 2.27474 3 -7 1 0 7.32730 2.69926 18 -7 1 0 9.38009 2.71866 6 -7 1 0 7.49972 2.77568 7 -7 1 0 8.65663 2.24741 22 -7 1 0 7.94954 1.71406 15 -7 1 0 7.84754 1.42228 23 -7 1 0 9.19236 2.41613 11 6 -1 0 97.9978 8.99353 14 -6 1 0 112.010 8.99336 19 -6 1 0 99.6408 9.47492 6 -6 1 0 95.7795 8.62114 3 -6 1 0 84.1795 8.78135 11 -6 1 0 94.0759 9.23452 18 -6 1 0 102.166 8.74153 24 -6 1 0 98.0566 8.37404 16 5 -1 0 139.233 12.6468 14 5 -1 0 151.387 11.7972 20 -5 1 0 159.316 12.7243 24 -5 1 0 183.290 13.3309 10 -5 1 0 168.051 13.3561 6 4 -1 0 11.0285 1.52099 20 -4 1 0 12.8481 2.64610 6 -4 1 0 14.7358 2.37990 10 -4 1 0 18.6296 2.47168 24 -3 1 0 20.7849 2.67745 6 -3 1 0 23.7198 2.58202 24 -3 1 0 20.5711 2.51856 10 2 -1 0 100.433 8.56117 1 2 -1 0 97.3357 8.41836 1 -2 1 0 82.8697 6.95380 10 -2 1 0 84.5494 7.06036 6 -2 1 0 91.3115 7.05780 24 1 -1 0 1080.53 84.3245 10 1 -1 0 1307.36 86.9592 1 -1 1 0 1267.65 86.9323 1 0 -1 0 543.062 37.8318 20 0 -1 0 543.868 41.6153 1 0 1 0 544.151 41.5874 1 -1 -1 0 110.970 7.59063 10 -1 -1 0 107.260 12.0771 1 -1 -1 0 93.4170 7.42536 20 -1 -1 0 102.060 7.02307 17 1 1 0 101.694 11.9938 1 1 1 0 91.8677 7.10103 24 1 1 0 101.493 7.55448 8 1 1 0 104.313 7.39779 20 -2 -1 0 1126.27 84.7887 1 -2 -1 0 1185.96 77.2766 10 -2 -1 0 1112.65 77.1148 6 2 1 0 1088.26 76.8258 20 2 1 0 1076.93 76.3754 17 2 1 0 983.242 76.5835 24 2 1 0 1169.05 85.1989 1 -3 -1 0 458.397 33.2420 24 -3 -1 0 493.397 42.7124 1 -3 -1 0 524.431 34.1851 10 -3 -1 0 481.515 33.9777 6 3 1 0 416.926 32.8912 17 3 1 0 461.457 33.3853 20 3 1 0 488.106 42.6394 1 -4 -1 0 768.064 54.2729 24 -4 -1 0 799.046 55.3101 6 -4 -1 0 820.911 65.3680 1 4 1 0 803.698 64.6166 1 4 1 0 750.739 54.3043 20 4 1 0 708.543 55.4156 8 -5 -1 0 101.929 8.01991 24 -5 -1 0 106.562 9.28732 6 5 1 0 99.8323 7.94320 20 5 1 0 100.382 9.98713 8 5 1 0 96.0605 7.17189 4 5 1 0 96.2052 9.06891 14 -6 -1 0 40.2551 4.44452 16 -6 -1 0 42.1435 5.50648 7 -6 -1 0 41.8994 4.26908 19 -6 -1 0 41.2742 5.33685 18 -6 -1 0 46.6682 3.56201 23 -6 -1 0 43.4244 3.81570 15 -6 -1 0 42.0998 5.90041 6 -6 -1 0 48.3777 4.06945 5 -6 -1 0 42.2261 4.74156 11 6 1 0 39.5082 3.34191 4 6 1 0 39.9632 3.90731 20 -7 -1 0 106.407 10.8445 18 -7 -1 0 120.100 9.79790 22 -7 -1 0 110.643 9.63562 3 -7 -1 0 115.136 9.47776 19 -7 -1 0 127.808 9.17902 5 -7 -1 0 118.940 8.89712 15 -7 -1 0 101.679 9.85520 11 -7 -1 0 100.652 9.50042 16 -7 -1 0 129.361 8.63018 23 -7 -1 0 105.268 10.8454 6 -7 -1 0 108.852 11.3070 7 7 1 0 104.413 10.8466 14 -8 -1 0 11.9581 2.43444 3 -8 -1 0 9.55302 2.43966 16 -8 -1 0 11.3392 3.66901 7 -8 -1 0 9.84094 2.36904 19 -8 -1 0 10.8559 2.85983 11 -8 -1 0 8.26663 2.76157 6 -8 -1 0 13.0596 2.22740 15 -8 -1 0 10.6622 3.46008 18 -8 -1 0 13.6457 2.55783 22 8 1 0 8.20835 2.74182 14 8 1 0 9.18814 1.43754 4 -9 -1 0 0.01602 1.70575 7 -9 -1 0 1.22023 1.19245 3 -9 -1 0 0.09628 1.25594 19 -9 -1 0 0.31232 1.14563 16 -9 -1 0 0.34310 1.40566 11 -9 -1 0 0.64852 1.93815 18 9 1 0 -1.2196 0.50398 4 -10 -1 0 -0.2212 1.65400 18 -10 -1 0 1.11848 1.91135 7 -10 -1 0 -0.1993 1.25474 19 -10 -1 0 -0.0807 1.30709 16 -10 -1 0 -0.2468 1.35389 11 10 1 0 1.73990 0.67319 4 -11 -1 0 8.11796 2.36689 18 -11 -1 0 7.84944 1.79192 11 -11 -1 0 6.93686 2.17468 7 -12 2 0 29.3740 2.75746 11 -11 2 0 34.2007 3.87132 16 -11 2 0 36.6310 4.11576 11 -11 2 0 39.0382 4.71270 18 -10 2 0 1.72937 1.51612 16 -10 2 0 2.12725 2.02239 18 -10 2 0 1.92904 1.58051 11 -10 2 0 2.91812 2.45164 7 -10 2 0 1.72763 1.47202 3 9 -2 0 23.3350 1.98705 4 -9 2 0 18.9520 5.43009 18 -9 2 0 22.2449 4.05443 22 -9 2 0 18.0389 5.33693 11 -9 2 0 20.8985 6.56519 7 -9 2 0 22.6582 5.72516 3 -9 2 0 22.0590 5.62689 19 -9 2 0 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288.966 22.9684 20 5 -2 0 303.856 23.6964 14 -5 2 0 338.286 24.3597 24 -5 2 0 361.294 24.3855 10 -5 2 0 319.282 24.4815 6 4 -2 0 541.703 41.8520 14 -4 2 0 620.352 42.6438 6 -4 2 0 613.367 42.3159 10 -4 2 0 587.857 42.4460 24 -3 2 0 73.4274 6.26130 24 -3 2 0 73.5759 6.01876 10 -3 2 0 69.7477 6.19561 6 2 -2 0 1699.63 116.649 1 2 -2 0 1745.58 116.647 1 2 -2 0 1521.45 112.176 8 -2 2 0 1592.21 111.694 6 -2 2 0 1473.32 111.369 10 1 -2 0 66.4256 8.92129 1 1 -2 0 58.2141 5.02137 8 -1 2 0 61.2797 4.69865 24 -1 2 0 63.3345 4.68887 6 -1 2 0 55.1539 4.34222 10 -1 2 0 54.7051 5.06149 8 -1 2 0 56.9510 8.29393 1 0 -2 0 1383.50 97.5611 24 0 -2 0 1451.90 105.904 1 0 2 0 1389.59 105.420 1 -1 -2 0 202.902 22.2993 1 -1 -2 0 203.708 14.8686 8 1 2 0 201.298 22.3229 1 1 2 0 195.668 14.7821 8 1 2 0 205.083 14.5506 20 -2 -2 0 9704.89 693.831 1 2 2 0 9999.99 694.177 1 -3 -2 0 42.8761 10.0750 1 -3 -2 0 37.9837 3.91658 6 3 2 0 41.2557 4.16717 8 3 2 0 40.4851 3.62721 20 3 2 0 48.7047 10.5391 1 3 2 0 38.9584 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29.7468 8 -1 3 3 440.353 28.5507 14 -1 3 3 354.590 41.5320 1 0 -3 -3 2122.83 171.654 1 0 -3 -3 2244.85 153.412 8 0 3 3 2134.62 172.021 1 0 3 3 2241.08 153.457 8 -1 -3 -3 68.5655 5.63455 17 -1 -3 -3 66.2733 5.05684 4 -1 -3 -3 72.5296 17.1874 1 1 3 3 64.2978 4.99640 4 1 3 3 70.3705 6.05958 14 1 3 3 61.0926 6.51701 8 1 3 3 74.6200 16.1288 1 -2 -3 -3 81.5123 19.7014 1 -2 -3 -3 87.0317 6.62919 17 2 3 3 81.3339 7.42760 14 2 3 3 75.8347 8.04939 8 2 3 3 83.5735 6.13923 4 2 3 3 73.8054 21.6177 1 -3 -3 -3 29.1516 4.12949 6 -3 -3 -3 26.7268 13.0538 1 -3 -3 -3 28.2432 2.71831 17 3 3 3 29.8848 3.87886 14 3 3 3 19.1543 10.9666 1 3 3 3 30.6644 2.58637 4 -4 -3 -3 601.067 42.2294 6 4 3 3 562.396 38.2007 4 4 3 3 472.178 41.0864 14 -5 -3 -3 390.718 26.5392 16 -5 -3 -3 347.525 27.5293 6 -5 -3 -3 317.331 26.5365 18 -5 -3 -3 331.521 25.1004 2 -5 -3 -3 370.346 24.9247 19 -5 -3 -3 320.433 27.5575 7 5 3 3 328.626 25.2627 9 5 3 3 331.664 24.8985 13 5 3 3 355.498 27.1583 14 -6 -3 -3 21.3209 3.96148 7 -6 -3 -3 25.4378 2.79583 19 -6 -3 -3 28.6474 5.56569 6 -6 -3 -3 21.4059 3.25067 16 -6 -3 -3 22.6317 3.91283 11 -6 -3 -3 20.1664 4.07678 18 6 3 3 25.9571 4.45791 14 6 3 3 21.5938 3.04914 9 6 3 3 24.2047 2.54988 4 6 3 3 19.1963 2.68084 13 -7 -3 -3 555.104 40.2876 2 -7 -3 -3 547.837 42.9300 18 -7 -3 -3 574.559 42.7800 7 -7 -3 -3 554.462 44.1722 6 -7 -3 -3 531.593 41.8593 11 -7 -3 -3 669.951 40.7367 19 -7 -3 -3 532.556 41.0413 16 7 3 3 576.463 43.6839 14 7 3 3 584.417 40.3276 4 7 3 3 540.121 40.9825 9 -8 -3 -3 10.7618 2.91567 7 -8 -3 -3 11.1062 3.45377 18 -8 -3 -3 8.14993 2.64954 11 -8 -3 -3 7.62904 1.90184 16 8 3 3 7.72671 1.66553 13 8 3 3 8.61602 1.61023 4 -9 -3 -3 22.4961 2.96831 16 -9 -3 -3 31.4121 4.16472 11 -9 -3 -3 33.4678 5.03752 18 -9 -3 -3 31.3843 4.22256 7 9 3 3 33.5861 3.30619 13 9 3 3 34.7247 3.04087 4 -10 -3 -3 33.3562 3.66591 11 -10 -3 -3 27.9976 3.74020 18 10 3 3 33.1688 2.92947 13 -11 4 3 27.3991 3.76224 22 -11 4 3 29.1554 4.27614 18 -11 4 3 29.2473 3.60726 11 -11 4 3 27.2039 3.56347 16 -11 4 3 23.4824 3.52968 3 -10 4 3 -1.0666 1.44943 3 -10 4 3 0.78971 1.77929 18 -10 4 3 -0.2307 1.20486 15 -10 4 3 0.59454 1.99013 7 -10 4 3 0.12512 1.39617 16 -10 4 3 0.67918 1.70154 22 -10 4 3 -1.0529 1.20846 19 -10 4 3 -0.0430 1.42128 11 -10 4 3 -0.9406 0.95730 12 -10 4 3 0.12659 0.94773 23 -9 4 3 2.47151 1.94585 22 -9 4 3 0.87580 1.01800 23 -9 4 3 3.11051 1.68026 12 -9 4 3 3.64225 1.93183 11 -9 4 3 2.27769 1.41958 15 -9 4 3 2.26782 2.38597 18 -9 4 3 0.92621 2.17807 7 -9 4 3 2.42519 1.30547 21 -9 4 3 1.12486 1.30567 5 -9 4 3 1.13387 1.49387 19 -9 4 3 2.65058 2.11547 3 -9 4 3 2.39418 1.78590 16 8 -4 -3 58.6346 7.16501 17 -8 4 3 63.3531 9.03176 24 -8 4 3 69.6441 7.36604 3 -8 4 3 66.7075 7.65825 22 -8 4 3 79.3365 8.09046 18 -8 4 3 70.9448 6.03918 15 -8 4 3 62.5473 6.30157 21 -8 4 3 78.8614 8.48733 7 -8 4 3 68.2890 6.83999 16 -8 4 3 66.2380 5.63457 23 -8 4 3 70.1919 7.23958 12 -8 4 3 73.6322 7.10218 11 -8 4 3 68.3567 6.43868 19 -8 4 3 63.5576 6.14237 5 7 -4 -3 154.473 14.5800 8 -7 4 3 174.929 13.7484 18 -7 4 3 159.323 12.5205 16 -7 4 3 144.707 14.1431 24 -7 4 3 157.464 13.6881 10 -7 4 3 176.094 14.2167 7 -7 4 3 150.167 13.0430 3 -7 4 3 146.954 13.2581 22 -7 4 3 159.390 12.2658 19 -7 4 3 146.074 11.3950 23 -7 4 3 170.727 12.8123 11 -7 4 3 152.189 13.1274 12 -7 4 3 141.230 12.1763 21 -7 4 3 131.730 11.9225 5 -7 4 3 149.181 11.6967 15 6 -4 -3 44.3648 5.80043 8 -6 4 3 41.8098 4.71752 3 -6 4 3 42.6581 5.30348 7 -6 4 3 36.8415 5.27693 24 -6 4 3 42.7139 4.39821 16 -6 4 3 43.3916 5.04714 10 -6 4 3 40.6922 4.85668 22 -6 4 3 36.7945 3.46932 23 -6 4 3 44.4157 4.52153 11 -6 4 3 36.5648 3.97914 5 -6 4 3 42.4733 4.84162 12 -6 4 3 41.7608 4.97201 18 5 -4 -3 30.5933 4.37137 8 -5 4 3 36.0411 4.62185 24 -5 4 3 34.6124 4.22598 10 4 -4 -3 618.335 45.4639 8 4 -4 -3 639.652 53.9091 1 -4 4 3 640.637 54.4498 1 -4 4 3 598.275 45.0325 24 -4 4 3 603.470 44.6937 10 3 -4 -3 118.134 19.1596 1 3 -4 -3 101.475 8.90795 8 3 -4 -3 89.5217 6.90072 4 -3 4 3 88.3504 16.8779 1 -3 4 3 93.8319 8.49414 24 -3 4 3 102.110 9.69369 8 2 -4 -3 11.9157 1.16808 4 2 -4 -3 9.50340 2.29034 8 2 -4 -3 14.6384 7.57685 1 -2 4 3 13.9756 2.08043 10 -2 4 3 11.0066 1.54918 14 -2 4 3 11.1040 2.27174 24 -2 4 3 5.65322 3.60751 1 -2 4 3 13.3227 3.03008 8 1 -4 -3 64.6387 5.00900 4 1 -4 -3 67.5364 6.61703 8 1 -4 -3 62.3226 23.5289 1 -1 4 3 60.9489 5.71563 24 -1 4 3 65.7490 6.94528 8 -1 4 3 75.5932 5.75438 14 -1 4 3 59.5075 15.1971 1 0 -4 -3 2008.20 164.855 1 0 -4 -3 1998.62 139.784 17 0 -4 -3 1923.51 138.894 4 0 -4 -3 2079.38 141.122 8 0 4 3 1965.37 141.137 8 0 4 3 2009.85 163.542 1 0 4 3 2049.93 139.419 24 -1 -4 -3 37.5335 15.3477 1 -1 -4 -3 39.2148 2.81098 4 -1 -4 -3 30.1189 4.44860 8 -1 -4 -3 29.9219 3.27479 17 1 4 3 41.2431 15.9815 1 1 4 3 27.0334 3.95534 8 1 4 3 28.7966 2.61826 4 1 4 3 28.8629 3.61134 14 -2 -4 -3 422.458 28.6868 17 -2 -4 -3 368.225 50.1414 1 2 4 3 397.375 28.0822 4 2 4 3 402.105 52.5410 1 2 4 3 390.189 29.5636 14 -3 -4 -3 243.234 18.3190 6 -3 -4 -3 207.348 15.9993 17 3 4 3 224.578 15.9086 4 3 4 3 218.567 17.7393 14 -4 -4 -3 42.7245 5.68911 6 4 4 3 45.8681 5.47620 14 4 4 3 42.5714 3.72173 4 -5 -4 -3 11.7591 2.24431 2 -5 -4 -3 9.61431 2.59179 7 -5 -4 -3 13.1621 3.50866 18 -5 -4 -3 8.94513 2.83557 16 -5 -4 -3 13.6925 2.04470 19 -5 -4 -3 12.5689 3.32004 6 5 4 3 10.1842 1.81411 13 5 4 3 12.1666 2.10616 9 5 4 3 11.2531 1.70256 4 5 4 3 9.81228 2.98951 14 -6 -4 -3 188.932 16.6238 11 -6 -4 -3 215.134 18.7739 6 -6 -4 -3 206.761 16.9128 19 -6 -4 -3 209.408 15.7385 2 -6 -4 -3 190.495 17.4564 18 -6 -4 -3 196.364 17.1793 7 6 4 3 216.687 15.0319 4 6 4 3 205.491 15.9219 9 6 4 3 200.880 15.2722 13 6 4 3 206.896 18.8356 14 -7 -4 -3 296.497 22.7345 16 -7 -4 -3 319.241 22.4918 2 -7 -4 -3 283.732 25.8128 6 -7 -4 -3 297.554 23.9505 11 -7 -4 -3 308.249 25.0445 18 -7 -4 -3 316.743 24.5237 7 7 4 3 302.012 23.0263 9 7 4 3 311.804 25.4560 14 -8 -4 -3 44.8316 5.80828 11 -8 -4 -3 50.8483 6.65600 18 -8 -4 -3 46.3776 5.18518 16 -8 -4 -3 51.3831 6.18810 7 8 4 3 60.2816 6.27332 9 8 4 3 52.4788 4.82700 13 8 4 3 55.6002 4.61698 4 -9 -4 -3 11.0648 2.23906 7 -9 -4 -3 12.0558 3.76466 18 -9 -4 -3 14.0493 3.43199 11 9 4 3 12.9990 1.67185 4 9 4 3 12.7149 1.83160 13 -10 -4 -3 -0.2484 0.90075 11 -10 -4 -3 0.53286 1.19476 18 10 4 3 -0.1591 0.43149 13 -11 5 3 1.04893 1.33322 16 -11 5 3 -0.3023 1.15736 22 -11 5 3 0.98839 1.47684 3 -10 5 3 -0.0027 1.60359 3 -10 5 3 -0.3367 1.35695 11 -10 5 3 -0.3773 1.24790 19 -10 5 3 0.24143 1.96958 7 -10 5 3 -0.6908 0.87656 21 -10 5 3 0.00288 1.11826 15 -10 5 3 0.31737 0.95097 12 -10 5 3 -0.3558 0.82709 23 -10 5 3 0.55972 2.02581 18 -10 5 3 -0.3385 1.45750 22 -10 5 3 -0.2149 1.37533 16 -9 5 3 34.4020 6.01172 7 -9 5 3 30.7019 4.68067 3 -9 5 3 27.8673 5.59791 22 -9 5 3 31.5085 3.89948 19 -9 5 3 28.6011 3.07119 23 -9 5 3 33.8382 5.46083 11 -9 5 3 29.5959 4.30605 15 -9 5 3 28.7456 4.28658 12 -9 5 3 35.4333 5.47303 18 -9 5 3 31.7424 4.34134 16 -9 5 3 26.1816 3.47477 21 -9 5 3 31.6966 3.38562 5 -8 5 3 168.190 14.7481 5 -8 5 3 197.672 15.1019 19 -8 5 3 209.385 15.8173 11 -8 5 3 189.218 14.5315 15 -8 5 3 198.632 15.5587 16 -8 5 3 191.181 16.6540 22 -8 5 3 196.190 16.2527 3 -8 5 3 170.647 15.0285 21 -8 5 3 188.088 14.2442 23 -8 5 3 166.803 17.3738 24 -8 5 3 219.517 17.4613 7 -8 5 3 192.542 16.2283 12 -8 5 3 230.388 17.0537 18 7 -5 -3 33.2331 5.94554 8 7 -5 -3 23.1291 2.07896 4 -7 5 3 45.4623 8.01486 18 -7 5 3 23.3144 3.26867 21 -7 5 3 22.7931 4.85999 24 -7 5 3 26.6810 3.69251 10 -7 5 3 23.0183 2.52254 23 -7 5 3 23.8934 3.96683 22 -7 5 3 30.7835 4.95473 7 -7 5 3 23.1004 3.88610 3 -7 5 3 24.4787 2.78735 15 -7 5 3 29.4932 3.73314 16 -7 5 3 29.0040 3.68337 11 -7 5 3 26.0236 4.02944 12 -7 5 3 26.0888 3.15972 19 -7 5 3 22.1541 3.02394 5 6 -5 -3 50.8845 7.14203 8 6 -5 -3 51.5795 4.17869 4 -6 5 3 66.9341 6.76383 7 -6 5 3 51.7928 5.75747 3 -6 5 3 54.6738 6.11575 22 -6 5 3 58.7269 6.91111 24 -6 5 3 49.1589 5.32588 21 -6 5 3 64.2695 5.71260 11 -6 5 3 72.8723 6.63844 18 -6 5 3 58.2603 5.18991 19 -6 5 3 55.2278 5.42264 16 -6 5 3 53.4307 4.75904 15 -6 5 3 54.8287 6.16216 10 -6 5 3 55.9118 6.11263 12 -6 5 3 52.9568 4.57573 23 5 -5 -3 408.983 30.1229 4 -5 5 3 549.371 33.3047 18 -5 5 3 390.440 31.6239 12 -5 5 3 418.969 32.6229 24 -5 5 3 499.070 31.3186 11 -5 5 3 382.889 31.5629 22 -5 5 3 393.982 31.4716 3 -5 5 3 402.268 31.8081 10 -5 5 3 410.101 30.9266 16 4 -5 -3 18.5075 9.27267 1 4 -5 -3 18.1907 3.59286 8 4 -5 -3 11.2883 1.17566 4 -4 5 3 -7.0733 6.61925 1 -4 5 3 17.1101 2.54262 10 -4 5 3 9.75237 2.62348 24 3 -5 -3 1.42909 1.31128 8 3 -5 -3 1.83796 0.59947 4 3 -5 -3 6.90086 6.49512 1 -3 5 3 2.52108 1.63940 24 -3 5 3 4.17815 6.94586 1 -3 5 3 2.33839 1.23758 10 2 -5 -3 134.777 10.1040 4 2 -5 -3 141.662 12.2622 8 2 -5 -3 137.317 25.0007 1 -2 5 3 143.400 13.1416 8 -2 5 3 146.755 11.8823 10 -2 5 3 146.462 11.4631 24 -2 5 3 133.685 10.5256 14 1 -5 -3 20.9885 3.55990 8 1 -5 -3 12.2634 9.64506 1 1 -5 -3 19.7133 2.00115 4 -1 5 3 18.3063 9.44965 1 -1 5 3 22.1876 3.60674 8 -1 5 3 21.0483 2.47587 14 0 -5 -3 389.783 29.6162 8 0 -5 -3 337.083 47.2810 1 0 -5 -3 386.437 28.1619 17 0 -5 -3 382.157 27.1481 4 0 5 3 381.224 27.0231 4 0 5 3 364.833 49.5247 1 0 5 3 387.678 27.6829 24 0 5 3 413.704 28.1702 14 -1 -5 -3 158.031 30.6514 1 -1 -5 -3 176.789 12.9226 4 -1 -5 -3 181.190 15.6441 8 -1 -5 -3 189.725 13.8671 17 1 5 3 174.763 14.0727 14 1 5 3 180.244 12.8310 4 1 5 3 160.455 32.5634 1 -2 -5 -3 189.637 35.0145 1 -2 -5 -3 174.440 12.9162 17 2 5 3 158.402 13.7431 14 2 5 3 218.720 36.9858 1 2 5 3 161.161 12.2537 4 -3 -5 -3 131.419 12.9329 6 -3 -5 -3 123.036 10.2507 2 3 5 3 130.762 9.52571 4 3 5 3 129.643 12.4799 14 -4 -5 -3 1.10442 1.52009 6 -4 -5 -3 4.71160 1.69103 2 4 5 3 5.87370 2.28913 14 4 5 3 5.66502 1.38354 13 -5 -5 -3 1.14773 1.33122 2 -5 -5 -3 2.24687 1.45247 7 -5 -5 -3 3.47671 2.06174 6 -5 -5 -3 4.05772 3.04730 18 5 5 3 3.20223 1.58390 14 5 5 3 0.56305 0.95585 4 5 5 3 0.59430 0.95695 13 -6 -5 -3 118.707 12.8739 6 -6 -5 -3 129.114 10.5459 2 -6 -5 -3 118.346 11.6708 7 -6 -5 -3 125.156 12.3365 18 -6 -5 -3 118.959 11.3731 11 6 5 3 132.125 9.74774 4 6 5 3 123.646 12.4853 14 6 5 3 131.375 10.0262 13 6 5 3 127.587 10.6124 9 -7 -5 -3 2.38960 1.69520 7 -7 -5 -3 2.43469 1.31411 2 -7 -5 -3 1.00506 1.89820 18 -7 -5 -3 1.76271 2.09493 11 7 5 3 1.61765 1.28739 9 7 5 3 1.83374 1.08707 4 -8 -5 -3 32.9422 4.61074 11 -8 -5 -3 34.1072 5.19638 18 -8 -5 -3 28.9659 6.09465 7 8 5 3 29.9678 3.76112 9 8 5 3 36.6157 3.31480 4 8 5 3 34.7461 3.53929 13 -9 -5 -3 97.7663 8.89694 18 -9 -5 -3 87.4801 8.16347 11 9 5 3 90.1055 7.10201 4 9 5 3 93.6394 7.35470 13 -10 -5 -3 7.90103 1.47191 18 -10 -5 -3 6.87347 1.33409 11 -11 6 3 11.8479 2.57380 22 -11 6 3 12.9802 2.46757 3 -11 6 3 12.9582 2.50305 16 -10 6 3 27.9878 2.91762 21 -10 6 3 35.9196 4.22713 11 -10 6 3 25.0483 4.27445 22 -10 6 3 19.7701 3.85179 12 -10 6 3 30.8780 2.77929 23 -10 6 3 28.4228 3.89272 16 -10 6 3 25.2604 4.06923 3 -9 6 3 10.6228 3.58516 7 -9 6 3 10.0026 3.06721 3 -9 6 3 11.0961 1.86641 5 -9 6 3 9.38932 2.22717 21 -9 6 3 10.0116 1.66801 23 -9 6 3 14.1904 3.75200 18 -9 6 3 8.85092 1.86833 15 -9 6 3 6.22259 2.29346 16 -9 6 3 13.5754 3.09972 11 -9 6 3 9.17931 3.07497 22 -9 6 3 10.7980 4.00350 24 -9 6 3 9.49896 2.27311 19 -9 6 3 10.0626 2.87344 12 8 -6 -3 47.4473 5.86157 17 8 -6 -3 39.6429 3.21882 4 -8 6 3 36.7281 5.09461 3 -8 6 3 27.1522 6.13032 24 -8 6 3 36.2786 5.18940 12 -8 6 3 37.4210 4.71625 16 -8 6 3 36.4897 3.59426 23 -8 6 3 42.6891 3.92636 15 -8 6 3 54.1687 6.17058 18 -8 6 3 46.6236 6.26851 7 -8 6 3 36.7622 4.46204 21 -8 6 3 39.0792 4.29443 19 -8 6 3 48.2701 5.21163 11 -8 6 3 31.8093 3.94187 5 -8 6 3 37.5551 5.64327 22 7 -6 -3 6.46202 0.92848 4 -7 6 3 5.05538 1.83684 21 -7 6 3 7.18811 2.73491 18 -7 6 3 8.66097 2.38992 11 -7 6 3 4.94570 2.23932 24 -7 6 3 5.27575 2.36184 22 -7 6 3 4.80669 1.57099 5 -7 6 3 4.43933 1.20903 23 -7 6 3 6.04465 2.09984 19 -7 6 3 6.49992 1.93239 10 -7 6 3 6.21562 2.34449 3 -7 6 3 6.10653 1.91385 16 -7 6 3 6.54209 2.67663 7 -7 6 3 4.30148 2.26506 12 6 -6 -3 158.637 15.8872 8 6 -6 -3 147.897 11.8913 4 -6 6 3 171.765 15.2866 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2 -2 2 19 3.75326 0.63141 23 -1 2 19 2.93436 0.97794 2 5 -3 -19 1.71596 0.59882 9 4 -3 -19 27.7906 2.69873 9 -4 3 19 36.0570 2.47921 23 3 -3 -19 2.60076 0.67775 9 -3 3 19 4.55291 0.72683 23 -2 3 19 28.3906 2.41838 2 4 10 -20 -0.0436 0.30263 9 -4 -10 20 1.29134 0.73898 2 3 10 -20 7.95727 0.98684 9 -2 -10 20 2.01758 0.91933 2 1 10 -20 1.06202 0.54453 3 5 9 -20 4.90159 0.97661 9 4 9 -20 2.28150 0.66923 9 -4 -9 20 2.50324 0.82846 2 3 9 -20 0.09384 0.43021 9 -3 -9 20 -0.2266 0.64682 2 2 9 -20 14.3157 1.59375 9 -1 -9 20 30.6426 2.86542 2 5 8 -20 0.96600 0.59985 9 4 8 -20 19.2003 1.96410 9 -4 -8 20 12.9544 1.60986 15 -4 -8 20 20.0016 2.03868 2 3 8 -20 3.42431 0.88333 9 -3 -8 20 4.47744 1.43734 2 -3 -8 20 3.41530 0.68166 15 2 8 -20 3.34289 0.77051 9 -2 -8 20 9.03786 1.51660 2 -2 -8 20 8.28360 0.95196 15 1 8 -20 10.8316 1.32518 2 -1 -8 20 10.0211 1.39502 2 -1 -8 20 5.69588 0.93148 15 6 7 -20 3.89635 0.73911 9 5 7 -20 6.78606 1.13501 9 -5 -7 20 6.72715 0.99964 15 4 7 -20 1.98630 0.96735 9 -4 -7 20 3.64967 0.81485 15 -4 -7 20 3.82844 1.26400 2 3 7 -20 1.05097 0.87770 9 -3 -7 20 2.33977 1.08308 2 -3 -7 20 1.75267 0.71718 15 2 7 -20 5.62286 1.02021 9 -2 -7 20 7.25744 1.11330 15 -2 -7 20 8.07323 1.82446 2 1 7 -20 1.72181 0.84470 2 -1 -7 20 2.67811 0.64762 15 -1 -7 20 3.68774 1.03226 2 0 7 -20 2.12878 0.72252 2 0 -7 20 3.26116 0.59527 15 6 6 -20 0.20398 0.43755 9 -6 -6 20 0.10892 0.37088 15 5 6 -20 3.68365 1.02508 9 -5 -6 20 4.30997 0.90669 2 -5 -6 20 5.06361 0.91647 15 4 6 -20 2.28135 0.97011 9 -4 -6 20 5.35294 1.47873 15 -4 -6 20 4.88562 1.35456 2 3 6 -20 17.1041 2.11287 9 -3 -6 20 22.4847 2.48873 2 -3 -6 20 19.7747 2.54883 15 2 6 -20 1.09603 0.62523 9 -2 -6 20 2.32382 1.27151 15 -2 -6 20 4.82749 1.92435 2 1 6 -20 15.2388 2.10995 2 -1 -6 20 15.7357 1.64050 15 -1 -6 20 16.1201 2.01566 2 0 -6 20 19.0860 1.73474 15 6 5 -20 1.99820 0.61823 9 -6 -5 20 2.69035 0.66216 15 5 5 -20 5.24494 1.10104 9 -5 -5 20 5.56458 1.08207 15 4 5 -20 -0.0908 0.63733 9 -4 -5 20 0.13620 0.85894 2 -4 -5 20 -0.2759 0.58705 15 3 5 -20 0.06754 0.61054 9 -3 -5 20 0.60312 0.71344 15 -3 -5 20 0.56236 0.91307 2 2 5 -20 4.30478 1.16127 9 -2 -5 20 8.00113 2.20777 2 -2 -5 20 6.15362 1.15698 15 1 5 -20 0.12962 0.47637 16 1 5 -20 0.71718 0.86703 2 -1 -5 20 0.42898 0.59447 15 -1 -5 20 0.51441 0.81718 2 0 -5 20 17.5352 1.63370 15 -7 -4 20 0.26137 0.39383 15 6 4 -20 29.9047 2.31146 13 -6 -4 20 29.1359 2.55953 15 5 4 -20 4.14334 1.05423 9 -5 -4 20 8.46002 1.48386 15 4 4 -20 3.75676 1.15053 9 -4 -4 20 5.24222 1.03532 15 -4 -4 20 2.46407 1.05996 2 3 4 -20 2.27409 0.92657 9 -3 -4 20 1.77930 0.99160 2 -3 -4 20 2.08648 0.83594 15 2 4 -20 1.98017 0.77199 9 -2 -4 20 2.22730 0.90064 15 -2 -4 20 2.93738 1.32850 2 1 4 -20 0.89744 0.73401 2 1 4 -20 0.12137 0.46351 16 -1 -4 20 0.68443 0.55157 15 -1 -4 20 1.34681 0.84193 2 0 4 -20 19.5959 2.55130 2 -7 -3 20 -0.0974 0.28477 15 6 3 -20 31.7986 3.17239 9 6 3 -20 37.6984 2.98375 13 -6 -3 20 48.3796 3.20733 15 5 3 -20 12.0246 1.71762 9 -5 -3 20 15.4665 1.64326 15 -5 -3 20 14.7672 1.44578 2 4 3 -20 3.79847 1.05370 9 -4 -3 20 5.90792 1.37318 15 -4 -3 20 4.52655 1.19344 2 3 3 -20 13.1364 2.06141 9 -3 -3 20 27.2412 2.56352 2 -3 -3 20 25.3885 2.22465 15 2 3 -20 0.58513 0.59178 9 -2 -3 20 0.61772 1.01051 2 -2 -3 20 0.31423 0.67753 15 -1 -3 20 11.3005 1.57900 2 0 3 -20 -0.0035 0.31582 16 0 -3 20 0.08357 0.33631 15 6 2 -20 1.86227 0.59279 9 -6 -2 20 5.26085 0.78377 15 5 2 -20 2.07584 0.79427 9 -5 -2 20 1.61761 0.69618 15 4 2 -20 1.40812 0.84885 9 -4 -2 20 3.03398 0.77445 15 -4 -2 20 3.61946 0.93535 2 3 2 -20 14.8234 2.06610 9 2 2 -20 7.29275 1.18463 9 -2 -2 20 11.2241 1.27636 15 -2 -2 20 11.4356 1.70997 2 -1 -2 20 17.5791 1.58214 15 -6 -1 20 18.8851 1.74188 15 5 1 -20 81.8791 6.34550 9 4 1 -20 3.31569 0.91393 9 3 1 -20 16.0781 1.97521 9 -3 -1 20 22.7876 2.19707 2 -3 -1 20 21.0702 1.81086 15 2 1 -20 0.25035 0.38391 9 -2 -1 20 0.18855 0.58807 2 -2 -1 20 0.10786 0.40644 15 -1 -1 20 2.26154 0.68173 2 5 0 -20 0.07771 0.50749 9 4 0 -20 2.16202 0.71310 9 -4 0 20 4.74888 0.93967 2 3 0 -20 2.77248 0.69882 9 -3 0 20 5.49012 0.85201 2 4 -1 -20 7.64930 1.08985 9 -3 -6 21 2.11460 0.58271 2 4 5 -21 0.96676 0.44565 9 -4 -5 21 1.08748 0.33228 15 -3 -5 21 9.45896 1.15648 15 -3 -5 21 13.7630 1.53371 2 4 4 -21 0.19518 0.37904 9 -4 -4 21 0.28438 0.30905 15 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7543 _exptl_absorpt_correction_T_min 0.5881 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 1.54175 9.905 15.426 16.481 105.034 105.431 93.517 ) ; _shelx_hkl_checksum 95721