data_p1670a _audit_creation_method 'SHELXL-2016/6' _shelx_SHELXL_version_number '2016/6' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C17 H18 N4 O3' _chemical_formula_sum 'C17 H18 N4 O3' _chemical_formula_weight 326.35 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 1 _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' _cell_length_a 8.8973(5) _cell_length_b 10.3854(6) _cell_length_c 10.5682(5) _cell_angle_alpha 113.149(2) _cell_angle_beta 92.819(2) _cell_angle_gamma 112.907(2) _cell_volume 803.17(8) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9957 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 31.5 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.349 _exptl_crystal_F_000 344 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.742 _exptl_crystal_size_mid 0.543 _exptl_crystal_size_min 0.076 _exptl_absorpt_coefficient_mu 0.095 _shelx_estimated_absorpt_T_min 0.933 _shelx_estimated_absorpt_T_max 0.993 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7219 _exptl_absorpt_correction_T_max 0.7462 _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 0.71073 _diffrn_radiation_type 'MoK\a' _diffrn_source 'sealed tube' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device 'Bruker D8 Quest Apex3' _diffrn_radiation_detector 'Photon100' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 10.4 _diffrn_reflns_number 69117 _diffrn_reflns_av_unetI/netI 0.0157 _diffrn_reflns_av_R_equivalents 0.0219 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.381 _diffrn_reflns_theta_max 31.605 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 10730 _reflns_number_gt 9906 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.995 _reflns_Friedel_fraction_max 0.991 _reflns_Friedel_fraction_full 1.000 _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' _computing_cell_refinement 'Peakref' _computing_data_reduction 'SAINT,SADABS-2014/5' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_molecular_graphics 'PLATON, Shelxle' _computing_publication_material ? _refine_special_details ? _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^)+(0.0781P)^2^+0.1336P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Flack x determined using 4575 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.16(12) _chemical_absolute_configuration ad _refine_ls_number_reflns 10730 _refine_ls_number_parameters 437 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0476 _refine_ls_R_factor_gt 0.0429 _refine_ls_wR_factor_ref 0.1200 _refine_ls_wR_factor_gt 0.1156 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.027 _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 O01 O 0.90115(16) 0.81680(15) 0.21975(14) 0.0218(2) Uani 1 1 d . . . . . O02 O 0.58044(18) 0.60611(18) 0.85547(16) 0.0291(3) Uani 1 1 d . . . . . O03 O 0.09961(19) 0.23926(16) 0.78389(16) 0.0287(3) Uani 1 1 d . . . . . O04 O 0.4228(2) 0.16930(18) 0.39400(18) 0.0330(3) Uani 1 1 d . . . . . N05 N 0.66458(18) 0.64955(17) 0.26546(15) 0.0194(3) Uani 1 1 d . . . . . N06 N 0.57827(18) 0.73952(18) 0.72537(16) 0.0207(3) Uani 1 1 d . . . . . O07 O 0.86182(18) 0.64827(17) 0.51483(16) 0.0293(3) Uani 1 1 d . . . . . O08 O 0.5745(2) 0.87653(19) 0.60221(18) 0.0376(4) Uani 1 1 d . . . . . N09 N 0.3530(2) 0.6386(2) 0.53068(16) 0.0237(3) Uani 1 1 d . . . . . N0A N 0.6409(2) 0.40791(18) 0.45147(16) 0.0207(3) Uani 1 1 d . . . . . N0B N 0.1354(2) 0.3793(2) 0.46752(18) 0.0300(3) Uani 1 1 d . . . . . N0C N 0.40455(18) 0.29223(17) 0.26152(17) 0.0210(3) Uani 1 1 d . . . . . N0D N 0.4200(2) 0.44196(19) 0.13024(17) 0.0242(3) Uani 1 1 d . . . . . N0E N 0.2473(2) 0.34747(19) 0.64384(18) 0.0264(3) Uani 1 1 d . . . . . C0F C 1.0909(2) 0.7491(2) 0.0911(2) 0.0217(3) Uani 1 1 d . . . . . C0G C 0.6301(2) 0.54526(19) 0.32371(17) 0.0170(3) Uani 1 1 d . . . . . C0H C 0.4796(2) 0.42151(19) 0.23830(18) 0.0182(3) Uani 1 1 d . . . . . C0I C 0.3540(2) 0.4922(2) 0.65808(17) 0.0184(3) Uani 1 1 d . . . . . C0J C 0.7244(2) 0.5460(2) 0.43688(17) 0.0193(3) Uani 1 1 d . . . . . C0K C 1.0927(3) 0.7460(2) -0.1389(2) 0.0267(4) Uani 1 1 d . . . . . H0K H 1.034327 0.727870 -0.226535 0.032 Uiso 1 1 calc R U . . . C0L C 0.5359(2) 0.5818(2) 0.15134(19) 0.0240(3) Uani 1 1 d . . . . . H0L H 0.528771 0.629274 0.092035 0.029 Uiso 1 1 calc R U . . . C0M C 0.8052(2) 0.80866(19) 0.31942(18) 0.0196(3) Uani 1 1 d . . . . . H0M H 0.877734 0.835333 0.409945 0.023 Uiso 1 1 calc R U . . . C0N C 1.0051(2) 0.7187(2) -0.0396(2) 0.0249(3) Uani 1 1 d . . . . . H0N H 0.886316 0.679170 -0.060691 0.030 Uiso 1 1 calc R U . . . C0O C 0.9952(3) 0.7281(3) 0.2003(2) 0.0303(4) Uani 1 1 d . . . . . H0O1 H 0.918357 0.616130 0.167553 0.036 Uiso 1 1 calc R U . . . H0O2 H 1.073680 0.766073 0.290732 0.036 Uiso 1 1 calc R U . . . C0P C 0.5052(2) 0.7584(2) 0.61768(19) 0.0233(3) Uani 1 1 d . . . . . C0Q C 1.2637(2) 0.8011(2) 0.1187(2) 0.0244(3) Uani 1 1 d . . . . . H0Q H 1.322527 0.820018 0.206469 0.029 Uiso 1 1 calc R U . . . C0R C 0.4839(2) 0.2824(2) 0.37041(19) 0.0221(3) Uani 1 1 d . . . . . C0S C 0.2809(2) 0.5063(2) 0.54915(18) 0.0222(3) Uani 1 1 d . . . . . C0T C 0.5090(2) 0.6111(2) 0.75531(18) 0.0196(3) Uani 1 1 d . . . . . C0U C 0.2421(2) 0.1636(2) 0.1707(2) 0.0289(4) Uani 1 1 d . . . . . H0U1 H 0.151306 0.182565 0.210536 0.043 Uiso 1 1 calc R U . . . H0U2 H 0.235260 0.065083 0.165370 0.043 Uiso 1 1 calc R U . . . H0U3 H 0.231063 0.157263 0.075431 0.043 Uiso 1 1 calc R U . . . C0V C 0.7314(2) 0.9224(2) 0.3459(2) 0.0244(3) Uani 1 1 d . . . . . H0V H 0.669379 0.933678 0.416837 0.029 Uiso 1 1 calc R U . . . C0W C 0.7467(3) 1.0072(2) 0.2775(2) 0.0288(4) Uani 1 1 d . . . . . H0W1 H 0.807853 0.998900 0.205807 0.035 Uiso 1 1 calc R U . . . H0W2 H 0.696630 1.076753 0.299783 0.035 Uiso 1 1 calc R U . . . C0X C 1.2663(3) 0.8000(2) -0.1096(2) 0.0280(4) Uani 1 1 d . . . . . H0X H 1.326535 0.819242 -0.177043 0.034 Uiso 1 1 calc R U . . . C0Y C 1.3511(2) 0.8257(2) 0.0180(2) 0.0283(4) Uani 1 1 d . . . . . H0Y H 1.469252 0.860193 0.036938 0.034 Uiso 1 1 calc R U . . . C0Z C 0.7282(3) 0.3933(2) 0.5632(2) 0.0299(4) Uani 1 1 d . . . . . H0Z1 H 0.845209 0.420005 0.557249 0.045 Uiso 1 1 calc R U . . . H0Z2 H 0.672249 0.285605 0.550569 0.045 Uiso 1 1 calc R U . . . H0Z3 H 0.725226 0.464726 0.656113 0.045 Uiso 1 1 calc R U . . . C10 C -0.0629(3) 0.3255(2) 0.9374(2) 0.0287(4) Uani 1 1 d . . . . . C11 C 0.2696(3) 0.1290(3) 0.6662(3) 0.0336(4) Uani 1 1 d . . . . . H11 H 0.351159 0.130765 0.611306 0.040 Uiso 1 1 calc R U . . . C12 C 0.2687(3) 0.6540(3) 0.4194(2) 0.0336(5) Uani 1 1 d . . . . . H12A H 0.309210 0.765032 0.443417 0.050 Uiso 1 1 calc R U . . . H12B H 0.147122 0.606698 0.410695 0.050 Uiso 1 1 calc R U . . . H12C H 0.292993 0.600749 0.329172 0.050 Uiso 1 1 calc R U . . . C13 C 0.7405(2) 0.8690(2) 0.8169(2) 0.0298(4) Uani 1 1 d . . . . . H13A H 0.726094 0.963688 0.867262 0.045 Uiso 1 1 calc R U . . . H13B H 0.821311 0.887657 0.758726 0.045 Uiso 1 1 calc R U . . . H13C H 0.782423 0.842053 0.885657 0.045 Uiso 1 1 calc R U . . . C14 C -0.3078(3) 0.2278(3) 1.0751(3) 0.0357(5) Uani 1 1 d . . . . . H14 H -0.391811 0.193242 1.122153 0.043 Uiso 1 1 calc R U . . . C15 C 0.1221(3) 0.2854(3) 0.5292(2) 0.0340(4) Uani 1 1 d . . . . . H15 H 0.031859 0.183631 0.494796 0.041 Uiso 1 1 calc R U . . . C16 C -0.0210(3) 0.3332(2) 1.0689(3) 0.0310(4) Uani 1 1 d . . . . . H16 H 0.093818 0.372375 1.112260 0.037 Uiso 1 1 calc R U . . . C17 C 0.2510(2) 0.2771(2) 0.7411(2) 0.0262(3) Uani 1 1 d . . . . . H17 H 0.346997 0.353123 0.825900 0.031 Uiso 1 1 calc R U . . . C18 C -0.1419(3) 0.2853(3) 1.1377(2) 0.0340(4) Uani 1 1 d . . . . . H18 H -0.110976 0.291801 1.228155 0.041 Uiso 1 1 calc R U . . . C19 C -0.3541(3) 0.2197(3) 0.9452(3) 0.0422(5) Uani 1 1 d . . . . . H19 H -0.469304 0.181185 0.903413 0.051 Uiso 1 1 calc R U . . . C1A C 0.1798(3) -0.0023(3) 0.6721(3) 0.0387(5) Uani 1 1 d . . . . . H1A1 H 0.097195 -0.007758 0.726125 0.046 Uiso 1 1 calc R U . . . H1A2 H 0.197419 -0.091853 0.622502 0.046 Uiso 1 1 calc R U . . . C1B C -0.2314(4) 0.2684(3) 0.8750(3) 0.0405(5) Uani 1 1 d . . . . . H1B H -0.262635 0.262479 0.784957 0.049 Uiso 1 1 calc R U . . . C1C C 0.0774(4) 0.3758(3) 0.8679(3) 0.0422(6) Uani 1 1 d . . . . . H1C1 H 0.048626 0.418825 0.806835 0.051 Uiso 1 1 calc R U . . . H1C2 H 0.182108 0.457662 0.940525 0.051 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 O01 0.0207(5) 0.0269(6) 0.0288(6) 0.0197(5) 0.0114(5) 0.0130(5) O02 0.0224(6) 0.0377(8) 0.0300(7) 0.0212(6) 0.0017(5) 0.0103(5) O03 0.0312(7) 0.0210(6) 0.0374(8) 0.0152(5) 0.0199(6) 0.0114(5) O04 0.0417(8) 0.0237(6) 0.0346(7) 0.0184(6) 0.0125(6) 0.0097(6) N05 0.0180(6) 0.0204(6) 0.0191(6) 0.0118(5) 0.0022(5) 0.0051(5) N06 0.0184(6) 0.0216(6) 0.0239(7) 0.0123(6) 0.0078(5) 0.0080(5) O07 0.0269(7) 0.0275(7) 0.0258(7) 0.0134(5) -0.0036(5) 0.0044(5) O08 0.0508(10) 0.0332(8) 0.0360(8) 0.0241(7) 0.0158(7) 0.0161(7) N09 0.0308(8) 0.0306(8) 0.0179(6) 0.0135(6) 0.0078(6) 0.0187(6) N0A 0.0252(7) 0.0207(6) 0.0185(6) 0.0111(5) 0.0061(5) 0.0098(5) N0B 0.0280(8) 0.0300(8) 0.0230(7) 0.0084(6) -0.0012(6) 0.0087(7) N0C 0.0181(6) 0.0168(6) 0.0261(7) 0.0094(5) 0.0056(5) 0.0062(5) N0D 0.0211(7) 0.0227(7) 0.0245(7) 0.0097(6) -0.0008(5) 0.0073(6) N0E 0.0249(7) 0.0231(7) 0.0261(7) 0.0111(6) 0.0065(6) 0.0056(6) C0F 0.0202(7) 0.0225(7) 0.0294(8) 0.0154(7) 0.0086(6) 0.0119(6) C0G 0.0170(6) 0.0172(6) 0.0176(7) 0.0090(5) 0.0051(5) 0.0070(5) C0H 0.0170(7) 0.0174(7) 0.0207(7) 0.0086(6) 0.0060(6) 0.0079(6) C0I 0.0161(7) 0.0224(7) 0.0172(7) 0.0099(6) 0.0050(5) 0.0080(6) C0J 0.0222(7) 0.0202(7) 0.0173(7) 0.0094(6) 0.0064(6) 0.0099(6) C0K 0.0278(8) 0.0281(8) 0.0236(8) 0.0102(7) 0.0028(6) 0.0136(7) C0L 0.0220(7) 0.0258(8) 0.0225(7) 0.0136(6) -0.0001(6) 0.0068(6) C0M 0.0182(7) 0.0187(7) 0.0203(7) 0.0114(6) 0.0045(5) 0.0041(5) C0N 0.0175(7) 0.0255(8) 0.0331(9) 0.0155(7) 0.0037(6) 0.0088(6) C0O 0.0323(9) 0.0418(10) 0.0442(11) 0.0338(9) 0.0204(8) 0.0263(8) C0P 0.0294(9) 0.0268(8) 0.0203(7) 0.0132(7) 0.0123(7) 0.0155(7) C0Q 0.0215(8) 0.0270(8) 0.0275(8) 0.0127(7) 0.0040(6) 0.0132(6) C0R 0.0263(8) 0.0194(7) 0.0226(8) 0.0103(6) 0.0107(6) 0.0107(6) C0S 0.0256(8) 0.0284(8) 0.0162(7) 0.0093(6) 0.0057(6) 0.0159(7) C0T 0.0148(6) 0.0220(7) 0.0233(8) 0.0116(6) 0.0070(6) 0.0077(6) C0U 0.0217(8) 0.0184(7) 0.0374(10) 0.0094(7) 0.0017(7) 0.0037(6) C0V 0.0249(8) 0.0210(7) 0.0250(8) 0.0091(6) 0.0102(6) 0.0089(6) C0W 0.0316(9) 0.0270(8) 0.0323(9) 0.0148(7) 0.0095(7) 0.0156(7) C0X 0.0292(9) 0.0330(9) 0.0288(9) 0.0145(7) 0.0143(7) 0.0187(7) C0Y 0.0182(7) 0.0314(9) 0.0374(10) 0.0155(8) 0.0089(7) 0.0128(7) C0Z 0.0405(11) 0.0309(9) 0.0254(9) 0.0180(8) 0.0063(8) 0.0175(8) C10 0.0365(10) 0.0246(8) 0.0364(10) 0.0177(7) 0.0204(8) 0.0192(7) C11 0.0339(10) 0.0389(11) 0.0419(11) 0.0243(9) 0.0209(9) 0.0218(9) C12 0.0507(13) 0.0419(11) 0.0199(8) 0.0154(8) 0.0058(8) 0.0303(10) C13 0.0202(8) 0.0237(8) 0.0373(10) 0.0141(8) 0.0030(7) 0.0021(6) C14 0.0360(11) 0.0362(10) 0.0446(12) 0.0198(9) 0.0244(9) 0.0218(9) C15 0.0266(9) 0.0313(9) 0.0307(9) 0.0107(8) -0.0006(7) 0.0044(7) C16 0.0262(9) 0.0267(9) 0.0417(11) 0.0167(8) 0.0055(8) 0.0122(7) C17 0.0239(8) 0.0246(8) 0.0269(8) 0.0135(7) 0.0070(6) 0.0057(6) C18 0.0457(12) 0.0304(9) 0.0290(10) 0.0147(8) 0.0093(9) 0.0183(9) C19 0.0256(10) 0.0501(13) 0.0532(14) 0.0231(12) 0.0039(9) 0.0196(9) C1A 0.0469(13) 0.0304(10) 0.0465(13) 0.0191(9) 0.0243(11) 0.0212(9) C1B 0.0506(14) 0.0471(13) 0.0325(11) 0.0215(10) 0.0059(10) 0.0268(11) C1C 0.0570(14) 0.0259(9) 0.0549(14) 0.0222(10) 0.0374(12) 0.0219(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O01 C0M 1.3956(19) . ? O01 C0O 1.435(2) . ? O02 C0T 1.237(2) . ? O03 C17 1.400(2) . ? O03 C1C 1.444(3) . ? O04 C0R 1.218(2) . ? N05 C0L 1.353(2) . ? N05 C0G 1.389(2) . ? N05 C0M 1.483(2) . ? N06 C0P 1.399(2) . ? N06 C0T 1.404(2) . ? N06 C13 1.468(2) . ? O07 C0J 1.226(2) . ? O08 C0P 1.221(2) . ? N09 C0S 1.369(2) . ? N09 C0P 1.376(3) . ? N09 C12 1.459(2) . ? N0A C0R 1.404(2) . ? N0A C0J 1.410(2) . ? N0A C0Z 1.470(2) . ? N0B C15 1.344(3) . ? N0B C0S 1.351(3) . ? N0C C0H 1.373(2) . ? N0C C0R 1.379(2) . ? N0C C0U 1.465(2) . ? N0D C0L 1.334(2) . ? N0D C0H 1.360(2) . ? N0E C15 1.349(3) . ? N0E C0I 1.371(2) . ? N0E C17 1.482(3) . ? C0F C0Q 1.388(2) . ? C0F C0N 1.399(3) . ? C0F C0O 1.501(3) . ? C0G C0H 1.374(2) . ? C0G C0J 1.423(2) . ? C0I C0S 1.380(2) . ? C0I C0T 1.421(2) . ? C0K C0N 1.389(3) . ? C0K C0X 1.392(3) . ? C0K H0K 0.9500 . ? C0L H0L 0.9500 . ? C0M C0V 1.505(3) . ? C0M H0M 1.0000 . ? C0N H0N 0.9500 . ? C0O H0O1 0.9900 . ? C0O H0O2 0.9900 . ? C0Q C0Y 1.394(3) . ? C0Q H0Q 0.9500 . ? C0U H0U1 0.9800 . ? C0U H0U2 0.9800 . ? C0U H0U3 0.9800 . ? C0V C0W 1.317(3) . ? C0V H0V 0.9500 . ? C0W H0W1 0.9500 . ? C0W H0W2 0.9500 . ? C0X C0Y 1.385(3) . ? C0X H0X 0.9500 . ? C0Y H0Y 0.9500 . ? C0Z H0Z1 0.9800 . ? C0Z H0Z2 0.9800 . ? C0Z H0Z3 0.9800 . ? C10 C16 1.384(3) . ? C10 C1B 1.392(4) . ? C10 C1C 1.501(3) . ? C11 C1A 1.315(3) . ? C11 C17 1.508(3) . ? C11 H11 0.9500 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C18 1.372(4) . ? C14 C19 1.374(4) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C18 1.371(3) . ? C16 H16 0.9500 . ? C17 H17 1.0000 . ? C18 H18 0.9500 . ? C19 C1B 1.394(4) . ? C19 H19 0.9500 . ? C1A H1A1 0.9500 . ? C1A H1A2 0.9500 . ? C1B H1B 0.9500 . ? C1C H1C1 0.9900 . ? C1C H1C2 0.9900 . ? 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 C0M O01 C0O 113.80(13) . . ? C17 O03 C1C 112.44(15) . . ? C0L N05 C0G 106.15(14) . . ? C0L N05 C0M 125.17(14) . . ? C0G N05 C0M 128.54(14) . . ? C0P N06 C0T 126.08(15) . . ? C0P N06 C13 116.18(16) . . ? C0T N06 C13 117.72(16) . . ? C0S N09 C0P 120.15(16) . . ? C0S N09 C12 120.29(18) . . ? C0P N09 C12 119.56(18) . . ? C0R N0A C0J 127.07(15) . . ? C0R N0A C0Z 116.45(15) . . ? C0J N0A C0Z 116.48(16) . . ? C15 N0B C0S 101.71(17) . . ? C0H N0C C0R 119.65(15) . . ? C0H N0C C0U 120.74(16) . . ? C0R N0C C0U 119.61(16) . . ? C0L N0D C0H 103.35(14) . . ? C15 N0E C0I 105.67(17) . . ? C15 N0E C17 125.07(17) . . ? C0I N0E C17 128.83(17) . . ? C0Q C0F C0N 119.35(17) . . ? C0Q C0F C0O 121.11(18) . . ? C0N C0F C0O 119.53(16) . . ? C0H C0G N05 104.66(14) . . ? C0H C0G C0J 123.04(15) . . ? N05 C0G C0J 132.11(15) . . ? N0D C0H N0C 125.60(15) . . ? N0D C0H C0G 112.43(15) . . ? N0C C0H C0G 121.95(16) . . ? N0E C0I C0S 104.89(16) . . ? N0E C0I C0T 132.54(17) . . ? C0S C0I C0T 122.56(17) . . ? O07 C0J N0A 121.14(16) . . ? O07 C0J C0G 127.44(16) . . ? N0A C0J C0G 111.42(15) . . ? C0N C0K C0X 119.81(18) . . ? C0N C0K H0K 120.1 . . ? C0X C0K H0K 120.1 . . ? N0D C0L N05 113.41(15) . . ? N0D C0L H0L 123.3 . . ? N05 C0L H0L 123.3 . . ? O01 C0M N05 110.44(13) . . ? O01 C0M C0V 109.23(13) . . ? N05 C0M C0V 108.02(14) . . ? O01 C0M H0M 109.7 . . ? N05 C0M H0M 109.7 . . ? C0V C0M H0M 109.7 . . ? C0K C0N C0F 120.37(17) . . ? C0K C0N H0N 119.8 . . ? C0F C0N H0N 119.8 . . ? O01 C0O C0F 107.22(14) . . ? O01 C0O H0O1 110.3 . . ? C0F C0O H0O1 110.3 . . ? O01 C0O H0O2 110.3 . . ? C0F C0O H0O2 110.3 . . ? H0O1 C0O H0O2 108.5 . . ? O08 C0P N09 121.76(19) . . ? O08 C0P N06 121.00(19) . . ? N09 C0P N06 117.23(16) . . ? C0F C0Q C0Y 120.24(18) . . ? C0F C0Q H0Q 119.9 . . ? C0Y C0Q H0Q 119.9 . . ? O04 C0R N0C 121.92(18) . . ? O04 C0R N0A 121.29(18) . . ? N0C C0R N0A 116.77(15) . . ? N0B C0S N09 125.46(17) . . ? N0B C0S C0I 113.18(18) . . ? N09 C0S C0I 121.36(17) . . ? O02 C0T N06 121.74(16) . . ? O02 C0T C0I 125.73(17) . . ? N06 C0T C0I 112.53(15) . . ? N0C C0U H0U1 109.5 . . ? N0C C0U H0U2 109.5 . . ? H0U1 C0U H0U2 109.5 . . ? N0C C0U H0U3 109.5 . . ? H0U1 C0U H0U3 109.5 . . ? H0U2 C0U H0U3 109.5 . . ? C0W C0V C0M 124.57(17) . . ? C0W C0V H0V 117.7 . . ? C0M C0V H0V 117.7 . . ? C0V C0W H0W1 120.0 . . ? C0V C0W H0W2 120.0 . . ? H0W1 C0W H0W2 120.0 . . ? C0Y C0X C0K 120.04(18) . . ? C0Y C0X H0X 120.0 . . ? C0K C0X H0X 120.0 . . ? C0X C0Y C0Q 120.15(17) . . ? C0X C0Y H0Y 119.9 . . ? C0Q C0Y H0Y 119.9 . . ? N0A C0Z H0Z1 109.5 . . ? N0A C0Z H0Z2 109.5 . . ? H0Z1 C0Z H0Z2 109.5 . . ? N0A C0Z H0Z3 109.5 . . ? H0Z1 C0Z H0Z3 109.5 . . ? H0Z2 C0Z H0Z3 109.5 . . ? C16 C10 C1B 118.85(19) . . ? C16 C10 C1C 117.6(2) . . ? C1B C10 C1C 123.5(2) . . ? C1A C11 C17 123.97(19) . . ? C1A C11 H11 118.0 . . ? C17 C11 H11 118.0 . . ? N09 C12 H12A 109.5 . . ? N09 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? N09 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? N06 C13 H13A 109.5 . . ? N06 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? N06 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C18 C14 C19 120.8(2) . . ? C18 C14 H14 119.6 . . ? C19 C14 H14 119.6 . . ? N0B C15 N0E 114.53(18) . . ? N0B C15 H15 122.7 . . ? N0E C15 H15 122.7 . . ? C18 C16 C10 121.3(2) . . ? C18 C16 H16 119.4 . . ? C10 C16 H16 119.4 . . ? O03 C17 N0E 109.32(16) . . ? O03 C17 C11 108.28(15) . . ? N0E C17 C11 110.13(16) . . ? O03 C17 H17 109.7 . . ? N0E C17 H17 109.7 . . ? C11 C17 H17 109.7 . . ? C16 C18 C14 119.5(2) . . ? C16 C18 H18 120.2 . . ? C14 C18 H18 120.2 . . ? C14 C19 C1B 119.7(2) . . ? C14 C19 H19 120.1 . . ? C1B C19 H19 120.1 . . ? C11 C1A H1A1 120.0 . . ? C11 C1A H1A2 120.0 . . ? H1A1 C1A H1A2 120.0 . . ? C10 C1B C19 119.8(2) . . ? C10 C1B H1B 120.1 . . ? C19 C1B H1B 120.1 . . ? O03 C1C C10 107.20(16) . . ? O03 C1C H1C1 110.3 . . ? C10 C1C H1C1 110.3 . . ? O03 C1C H1C2 110.3 . . ? C10 C1C H1C2 110.3 . . ? H1C1 C1C H1C2 108.5 . . ? 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 C0L N05 C0G C0H -0.42(18) . . . . ? C0M N05 C0G C0H 175.43(15) . . . . ? C0L N05 C0G C0J 174.38(18) . . . . ? C0M N05 C0G C0J -9.8(3) . . . . ? C0L N0D C0H N0C -179.06(17) . . . . ? C0L N0D C0H C0G -0.6(2) . . . . ? C0R N0C C0H N0D 176.03(16) . . . . ? C0U N0C C0H N0D -3.2(3) . . . . ? C0R N0C C0H C0G -2.3(2) . . . . ? C0U N0C C0H C0G 178.53(17) . . . . ? N05 C0G C0H N0D 0.66(19) . . . . ? C0J C0G C0H N0D -174.75(15) . . . . ? N05 C0G C0H N0C 179.18(15) . . . . ? C0J C0G C0H N0C 3.8(3) . . . . ? C15 N0E C0I C0S 0.8(2) . . . . ? C17 N0E C0I C0S -171.84(17) . . . . ? C15 N0E C0I C0T -178.1(2) . . . . ? C17 N0E C0I C0T 9.2(3) . . . . ? C0R N0A C0J O07 179.69(17) . . . . ? C0Z N0A C0J O07 -0.6(3) . . . . ? C0R N0A C0J C0G -1.0(2) . . . . ? C0Z N0A C0J C0G 178.62(16) . . . . ? C0H C0G C0J O07 177.19(18) . . . . ? N05 C0G C0J O07 3.2(3) . . . . ? C0H C0G C0J N0A -2.0(2) . . . . ? N05 C0G C0J N0A -176.02(17) . . . . ? C0H N0D C0L N05 0.3(2) . . . . ? C0G N05 C0L N0D 0.1(2) . . . . ? C0M N05 C0L N0D -175.96(16) . . . . ? C0O O01 C0M N05 -69.03(19) . . . . ? C0O O01 C0M C0V 172.31(16) . . . . ? C0L N05 C0M O01 -64.4(2) . . . . ? C0G N05 C0M O01 120.49(18) . . . . ? C0L N05 C0M C0V 55.0(2) . . . . ? C0G N05 C0M C0V -120.11(18) . . . . ? C0X C0K C0N C0F 1.7(3) . . . . ? C0Q C0F C0N C0K -2.5(3) . . . . ? C0O C0F C0N C0K 176.33(18) . . . . ? C0M O01 C0O C0F -179.88(15) . . . . ? C0Q C0F C0O O01 125.78(18) . . . . ? C0N C0F C0O O01 -53.0(2) . . . . ? C0S N09 C0P O08 178.52(17) . . . . ? C12 N09 C0P O08 -1.9(3) . . . . ? C0S N09 C0P N06 -1.5(2) . . . . ? C12 N09 C0P N06 178.14(16) . . . . ? C0T N06 C0P O08 178.46(17) . . . . ? C13 N06 C0P O08 0.1(3) . . . . ? C0T N06 C0P N09 -1.5(3) . . . . ? C13 N06 C0P N09 -179.91(16) . . . . ? C0N C0F C0Q C0Y 1.3(3) . . . . ? C0O C0F C0Q C0Y -177.51(18) . . . . ? C0H N0C C0R O04 -179.23(17) . . . . ? C0U N0C C0R O04 0.0(3) . . . . ? C0H N0C C0R N0A -0.6(2) . . . . ? C0U N0C C0R N0A 178.59(16) . . . . ? C0J N0A C0R O04 -179.01(17) . . . . ? C0Z N0A C0R O04 1.3(3) . . . . ? C0J N0A C0R N0C 2.4(3) . . . . ? C0Z N0A C0R N0C -177.31(16) . . . . ? C15 N0B C0S N09 179.79(18) . . . . ? C15 N0B C0S C0I -0.6(2) . . . . ? C0P N09 C0S N0B -177.52(17) . . . . ? C12 N09 C0S N0B 2.9(3) . . . . ? C0P N09 C0S C0I 2.9(2) . . . . ? C12 N09 C0S C0I -176.71(17) . . . . ? N0E C0I C0S N0B -0.1(2) . . . . ? C0T C0I C0S N0B 178.96(16) . . . . ? N0E C0I C0S N09 179.49(15) . . . . ? C0T C0I C0S N09 -1.4(3) . . . . ? C0P N06 C0T O02 -177.95(17) . . . . ? C13 N06 C0T O02 0.4(3) . . . . ? C0P N06 C0T C0I 2.9(2) . . . . ? C13 N06 C0T C0I -178.81(16) . . . . ? N0E C0I C0T O02 -1.7(3) . . . . ? C0S C0I C0T O02 179.50(17) . . . . ? N0E C0I C0T N06 177.48(18) . . . . ? C0S C0I C0T N06 -1.3(2) . . . . ? O01 C0M C0V C0W 4.3(3) . . . . ? N05 C0M C0V C0W -115.9(2) . . . . ? C0N C0K C0X C0Y 0.3(3) . . . . ? C0K C0X C0Y C0Q -1.5(3) . . . . ? C0F C0Q C0Y C0X 0.7(3) . . . . ? C0S N0B C15 N0E 1.2(2) . . . . ? C0I N0E C15 N0B -1.3(3) . . . . ? C17 N0E C15 N0B 171.70(19) . . . . ? C1B C10 C16 C18 0.2(3) . . . . ? C1C C10 C16 C18 -178.13(19) . . . . ? C1C O03 C17 N0E -65.1(2) . . . . ? C1C O03 C17 C11 174.9(2) . . . . ? C15 N0E C17 O03 -50.5(2) . . . . ? C0I N0E C17 O03 120.9(2) . . . . ? C15 N0E C17 C11 68.4(2) . . . . ? C0I N0E C17 C11 -120.3(2) . . . . ? C1A C11 C17 O03 -14.9(3) . . . . ? C1A C11 C17 N0E -134.4(3) . . . . ? C10 C16 C18 C14 0.3(3) . . . . ? C19 C14 C18 C16 -0.9(3) . . . . ? C18 C14 C19 C1B 0.9(4) . . . . ? C16 C10 C1B C19 -0.2(3) . . . . ? C1C C10 C1B C19 178.0(2) . . . . ? C14 C19 C1B C10 -0.4(4) . . . . ? C17 O03 C1C C10 -165.76(19) . . . . ? C16 C10 C1C O03 89.8(3) . . . . ? C1B C10 C1C O03 -88.5(3) . . . . ? _refine_diff_density_max 0.574 _refine_diff_density_min -0.301 _refine_diff_density_rms 0.053 _shelx_res_file ; TITL p1670a_b.res in P1 p1670a.res created by SHELXL-2016/6 at 10:11:48 on 18-May-2017 CELL 0.71073 8.8973 10.3854 10.5682 113.1494 92.8185 112.9070 ZERR 2.000 0.0005 0.0006 0.0005 0.0021 0.0023 0.0022 LATT -1 SFAC C H N O UNIT 34 36 8 6 L.S. 20 BOND $H CONF ACTA TEMP -123 SIZE 0.076 0.543 0.742 rem LIST 6 FMAP 2 PLAN 20 WGHT 0.078100 0.133600 FVAR 0.86418 O01 4 0.901151 0.816795 0.219748 11.00000 0.02067 0.02695 = 0.02881 0.01973 0.01136 0.01302 O02 4 0.580443 0.606108 0.855468 11.00000 0.02245 0.03766 = 0.03002 0.02123 0.00165 0.01031 O03 4 0.099606 0.239258 0.783887 11.00000 0.03122 0.02096 = 0.03736 0.01517 0.01994 0.01138 O04 4 0.422814 0.169303 0.394004 11.00000 0.04168 0.02370 = 0.03456 0.01836 0.01249 0.00974 N05 3 0.664579 0.649554 0.265462 11.00000 0.01800 0.02043 = 0.01906 0.01179 0.00224 0.00505 N06 3 0.578275 0.739517 0.725374 11.00000 0.01844 0.02156 = 0.02392 0.01233 0.00784 0.00802 O07 4 0.861816 0.648271 0.514834 11.00000 0.02688 0.02753 = 0.02580 0.01340 -0.00357 0.00444 O08 4 0.574499 0.876535 0.602211 11.00000 0.05079 0.03317 = 0.03596 0.02415 0.01582 0.01607 N09 3 0.352974 0.638596 0.530676 11.00000 0.03081 0.03064 = 0.01790 0.01348 0.00781 0.01866 N0A 3 0.640946 0.407913 0.451469 11.00000 0.02518 0.02066 = 0.01852 0.01113 0.00609 0.00980 N0B 3 0.135352 0.379298 0.467519 11.00000 0.02801 0.03005 = 0.02295 0.00841 -0.00125 0.00874 N0C 3 0.404552 0.292226 0.261521 11.00000 0.01814 0.01685 = 0.02608 0.00936 0.00557 0.00622 N0D 3 0.420006 0.441960 0.130236 11.00000 0.02115 0.02269 = 0.02453 0.00968 -0.00085 0.00725 N0E 3 0.247334 0.347467 0.643839 11.00000 0.02492 0.02307 = 0.02606 0.01111 0.00654 0.00557 C0F 1 1.090879 0.749128 0.091140 11.00000 0.02019 0.02251 = 0.02940 0.01542 0.00864 0.01193 C0G 1 0.630066 0.545260 0.323711 11.00000 0.01705 0.01716 = 0.01755 0.00897 0.00507 0.00705 C0H 1 0.479643 0.421513 0.238295 11.00000 0.01701 0.01743 = 0.02070 0.00856 0.00603 0.00791 C0I 1 0.353978 0.492213 0.658085 11.00000 0.01611 0.02235 = 0.01724 0.00988 0.00502 0.00796 C0J 1 0.724385 0.545967 0.436879 11.00000 0.02217 0.02015 = 0.01733 0.00937 0.00642 0.00986 C0K 1 1.092718 0.746010 -0.138896 11.00000 0.02782 0.02810 = 0.02363 0.01022 0.00279 0.01359 AFIX 43 H0K 2 1.034327 0.727870 -0.226535 11.00000 -1.20000 AFIX 0 C0L 1 0.535903 0.581850 0.151338 11.00000 0.02196 0.02579 = 0.02254 0.01362 -0.00007 0.00685 AFIX 43 H0L 2 0.528771 0.629274 0.092035 11.00000 -1.20000 AFIX 0 C0M 1 0.805215 0.808659 0.319424 11.00000 0.01817 0.01865 = 0.02035 0.01140 0.00449 0.00407 AFIX 13 H0M 2 0.877734 0.835333 0.409945 11.00000 -1.20000 AFIX 0 C0N 1 1.005115 0.718711 -0.039642 11.00000 0.01751 0.02548 = 0.03312 0.01552 0.00365 0.00878 AFIX 43 H0N 2 0.886316 0.679170 -0.060691 11.00000 -1.20000 AFIX 0 C0O 1 0.995160 0.728066 0.200313 11.00000 0.03233 0.04179 = 0.04423 0.03384 0.02040 0.02632 AFIX 23 H0O1 2 0.918357 0.616130 0.167553 11.00000 -1.20000 H0O2 2 1.073680 0.766073 0.290732 11.00000 -1.20000 AFIX 0 C0P 1 0.505229 0.758357 0.617682 11.00000 0.02938 0.02679 = 0.02029 0.01317 0.01232 0.01546 C0Q 1 1.263654 0.801119 0.118689 11.00000 0.02150 0.02704 = 0.02749 0.01269 0.00400 0.01319 AFIX 43 H0Q 2 1.322527 0.820018 0.206469 11.00000 -1.20000 AFIX 0 C0R 1 0.483858 0.282398 0.370414 11.00000 0.02635 0.01942 = 0.02257 0.01026 0.01072 0.01075 C0S 1 0.280851 0.506312 0.549153 11.00000 0.02556 0.02842 = 0.01617 0.00932 0.00565 0.01585 C0T 1 0.508990 0.611069 0.755309 11.00000 0.01481 0.02201 = 0.02331 0.01160 0.00697 0.00772 C0U 1 0.242094 0.163638 0.170694 11.00000 0.02168 0.01835 = 0.03735 0.00944 0.00172 0.00365 AFIX 137 H0U1 2 0.151306 0.182565 0.210536 11.00000 -1.50000 H0U2 2 0.235260 0.065083 0.165370 11.00000 -1.50000 H0U3 2 0.231063 0.157263 0.075431 11.00000 -1.50000 AFIX 0 C0V 1 0.731371 0.922352 0.345862 11.00000 0.02493 0.02103 = 0.02503 0.00905 0.01017 0.00892 AFIX 43 H0V 2 0.669379 0.933678 0.416837 11.00000 -1.20000 AFIX 0 C0W 1 0.746710 1.007222 0.277461 11.00000 0.03162 0.02699 = 0.03235 0.01478 0.00955 0.01558 AFIX 93 H0W1 2 0.807853 0.998900 0.205807 11.00000 -1.20000 H0W2 2 0.696630 1.076753 0.299783 11.00000 -1.20000 AFIX 0 C0X 1 1.266255 0.800005 -0.109554 11.00000 0.02919 0.03295 = 0.02876 0.01453 0.01430 0.01867 AFIX 43 H0X 2 1.326535 0.819242 -0.177043 11.00000 -1.20000 AFIX 0 C0Y 1 1.351150 0.825720 0.018016 11.00000 0.01821 0.03145 = 0.03739 0.01551 0.00889 0.01275 AFIX 43 H0Y 2 1.469252 0.860193 0.036938 11.00000 -1.20000 AFIX 0 C0Z 1 0.728173 0.393349 0.563153 11.00000 0.04054 0.03086 = 0.02538 0.01799 0.00628 0.01746 AFIX 137 H0Z1 2 0.845209 0.420005 0.557249 11.00000 -1.50000 H0Z2 2 0.672249 0.285605 0.550569 11.00000 -1.50000 H0Z3 2 0.725226 0.464726 0.656113 11.00000 -1.50000 AFIX 0 C10 1 -0.062863 0.325545 0.937381 11.00000 0.03652 0.02465 = 0.03643 0.01766 0.02041 0.01921 C11 1 0.269587 0.129037 0.666156 11.00000 0.03394 0.03887 = 0.04195 0.02429 0.02091 0.02183 AFIX 43 H11 2 0.351159 0.130765 0.611306 11.00000 -1.20000 AFIX 0 C12 1 0.268658 0.654035 0.419358 11.00000 0.05074 0.04189 = 0.01985 0.01538 0.00577 0.03029 AFIX 137 H12A 2 0.309210 0.765032 0.443417 11.00000 -1.50000 H12B 2 0.147122 0.606698 0.410695 11.00000 -1.50000 H12C 2 0.292993 0.600749 0.329172 11.00000 -1.50000 AFIX 0 C13 1 0.740516 0.868995 0.816862 11.00000 0.02017 0.02367 = 0.03733 0.01412 0.00296 0.00206 AFIX 137 H13A 2 0.726094 0.963688 0.867262 11.00000 -1.50000 H13B 2 0.821311 0.887657 0.758726 11.00000 -1.50000 H13C 2 0.782423 0.842053 0.885657 11.00000 -1.50000 AFIX 0 C14 1 -0.307840 0.227847 1.075110 11.00000 0.03600 0.03619 = 0.04457 0.01983 0.02443 0.02185 AFIX 43 H14 2 -0.391811 0.193242 1.122153 11.00000 -1.20000 AFIX 0 C15 1 0.122089 0.285406 0.529175 11.00000 0.02658 0.03132 = 0.03068 0.01071 -0.00057 0.00437 AFIX 43 H15 2 0.031859 0.183631 0.494796 11.00000 -1.20000 AFIX 0 C16 1 -0.020967 0.333177 1.068873 11.00000 0.02623 0.02669 = 0.04171 0.01672 0.00554 0.01221 AFIX 43 H16 2 0.093818 0.372375 1.112260 11.00000 -1.20000 AFIX 0 C17 1 0.250989 0.277120 0.741056 11.00000 0.02386 0.02457 = 0.02692 0.01354 0.00704 0.00566 AFIX 13 H17 2 0.346997 0.353123 0.825900 11.00000 -1.20000 AFIX 0 C18 1 -0.141892 0.285273 1.137713 11.00000 0.04571 0.03039 = 0.02897 0.01469 0.00928 0.01827 AFIX 43 H18 2 -0.110976 0.291801 1.228155 11.00000 -1.20000 AFIX 0 C19 1 -0.354131 0.219749 0.945212 11.00000 0.02558 0.05006 = 0.05319 0.02309 0.00387 0.01956 AFIX 43 H19 2 -0.469304 0.181185 0.903413 11.00000 -1.20000 AFIX 0 C1A 1 0.179762 -0.002338 0.672148 11.00000 0.04695 0.03041 = 0.04649 0.01914 0.02430 0.02115 AFIX 93 H1A1 2 0.097195 -0.007758 0.726125 11.00000 -1.20000 H1A2 2 0.197419 -0.091853 0.622502 11.00000 -1.20000 AFIX 0 C1B 1 -0.231378 0.268360 0.875044 11.00000 0.05063 0.04710 = 0.03255 0.02145 0.00593 0.02678 AFIX 43 H1B 2 -0.262635 0.262479 0.784957 11.00000 -1.20000 AFIX 0 C1C 1 0.077363 0.375844 0.867892 11.00000 0.05703 0.02585 = 0.05492 0.02225 0.03737 0.02194 AFIX 23 H1C1 2 0.048626 0.418825 0.806835 11.00000 -1.20000 H1C2 2 0.182108 0.457662 0.940525 11.00000 -1.20000 AFIX 0 HKLF 4 REM p1670a_b.res in P1 REM R1 = 0.0429 for 9906 Fo > 4sig(Fo) and 0.0476 for all 10730 data REM 437 parameters refined using 3 restraints END WGHT 0.0767 0.1382 REM Highest difference peak 0.574, deepest hole -0.301, 1-sigma level 0.053 Q1 1 0.3245 0.3723 0.7103 11.00000 0.05 0.57 Q2 1 0.4406 0.4229 0.8021 11.00000 0.05 0.55 Q3 1 0.1584 0.2076 0.6445 11.00000 0.05 0.45 Q4 1 -0.0422 0.3076 0.9922 11.00000 0.05 0.42 Q5 1 -0.0061 0.3195 0.7828 11.00000 0.05 0.41 Q6 1 -0.0968 0.3006 1.0874 11.00000 0.05 0.34 Q7 1 -0.1191 0.2807 0.8783 11.00000 0.05 0.33 Q8 1 0.2008 0.0815 0.6045 11.00000 0.05 0.33 Q9 1 0.6024 0.6325 0.2201 11.00000 0.05 0.32 Q10 1 0.1947 0.4494 0.5034 11.00000 0.05 0.30 Q11 1 0.5530 0.4883 0.2810 11.00000 0.05 0.30 Q12 1 0.4359 0.5599 0.7062 11.00000 0.05 0.28 Q13 1 0.0420 0.1821 0.7297 11.00000 0.05 0.28 Q14 1 0.6756 0.5451 0.3764 11.00000 0.05 0.28 Q15 1 0.5375 0.6875 0.7401 11.00000 0.05 0.26 Q16 1 1.0461 0.7284 0.0248 11.00000 0.05 0.25 Q17 1 1.1814 0.7741 0.1003 11.00000 0.05 0.25 Q18 1 0.5672 0.3401 0.4100 11.00000 0.05 0.24 Q19 1 0.5504 0.7394 0.6759 11.00000 0.05 0.24 Q20 1 0.3209 0.5063 0.6071 11.00000 0.05 0.24 ; _shelx_res_checksum 72842 _shelx_hkl_file ; -1 0 0 349.063 8.27990 11 -1 0 0 428.977 8.28570 11 -1 0 0 418.500 8.28349 8 -1 0 0 423.440 8.27835 9 -1 0 0 417.313 8.27104 1 1 0 0 457.863 8.76800 9 1 0 0 408.265 8.76432 9 1 0 0 442.805 8.76115 7 1 0 0 405.362 8.76588 8 1 0 0 446.473 8.74816 1 1 0 0 392.759 8.76444 11 1 0 0 450.083 8.76846 11 1 0 0 452.636 8.75405 10 -2 0 0 424.563 9.21789 7 -2 0 0 463.613 9.23529 8 -2 0 0 467.601 9.22862 9 -2 0 0 459.227 9.19458 1 -2 0 0 458.070 9.19049 1 -2 0 0 449.140 9.22862 9 -2 0 0 441.771 9.19821 10 2 0 0 461.800 9.24968 7 2 0 0 453.182 9.27779 8 2 0 0 452.916 9.27232 9 2 0 0 445.481 9.27696 9 2 0 0 459.912 9.23815 1 2 0 0 444.821 9.24139 1 2 0 0 443.615 9.27676 11 2 0 0 474.109 9.28109 11 2 0 0 452.915 9.24500 10 -3 0 0 43.6332 1.05146 10 -3 0 0 45.6992 1.13619 11 -3 0 0 43.0866 1.11193 11 -3 0 0 44.3932 1.05352 1 -3 0 0 44.3518 1.12043 9 -3 0 0 42.8654 1.03180 1 -3 0 0 45.6476 1.11278 9 -3 0 0 44.6918 1.07452 7 -3 0 0 43.6273 1.12060 8 3 0 0 44.2555 1.04472 1 3 0 0 43.2538 1.06413 1 3 0 0 44.2888 1.05210 10 3 0 0 43.6584 1.13272 11 3 0 0 43.9668 1.10474 9 3 0 0 45.2504 1.11935 11 3 0 0 44.3762 1.14812 8 3 0 0 45.3696 1.06482 7 -4 0 0 25.5666 0.75809 10 -4 0 0 25.4366 0.76082 1 -4 0 0 25.2319 0.79107 7 -4 0 0 25.0736 0.87242 11 -4 0 0 24.4693 0.83754 9 -4 0 0 24.5087 0.85974 9 -4 0 0 24.1719 0.86464 8 -4 0 0 25.2985 0.85451 11 -4 0 0 23.8373 0.72372 1 4 0 0 24.2659 0.79271 1 4 0 0 25.3383 0.76427 7 4 0 0 25.1588 0.90287 8 4 0 0 25.1591 0.83951 9 4 0 0 24.1549 0.88784 9 4 0 0 25.5302 0.75243 10 4 0 0 25.4761 0.84844 11 4 0 0 25.1107 0.74402 1 -5 0 0 130.024 2.93858 9 -5 0 0 130.023 2.97051 11 -5 0 0 129.098 2.85853 10 -5 0 0 129.403 2.84313 1 -5 0 0 130.290 2.95340 9 -5 0 0 127.987 2.94378 11 -5 0 0 129.205 2.89011 7 -5 0 0 127.306 2.82118 1 5 0 0 128.358 2.99002 11 5 0 0 131.908 2.97659 11 5 0 0 130.299 2.99587 8 5 0 0 129.318 2.89728 1 5 0 0 129.285 2.96030 9 5 0 0 133.426 2.87335 1 5 0 0 129.943 2.88072 10 5 0 0 130.581 2.88949 7 -6 0 0 133.987 3.10363 11 -6 0 0 134.065 2.94189 1 -6 0 0 134.468 2.97292 1 -6 0 0 129.318 2.82585 4 -6 0 0 130.597 3.08012 9 -6 0 0 130.447 2.98202 10 6 0 0 133.219 3.03670 1 6 0 0 134.507 3.02952 7 6 0 0 134.723 3.16448 8 6 0 0 134.867 3.01888 10 6 0 0 135.509 3.14459 11 6 0 0 132.222 3.15879 11 6 0 0 134.469 3.01039 1 6 0 0 133.972 3.17074 9 6 0 0 131.235 3.11583 9 -7 0 0 62.0888 1.80111 3 -7 0 0 61.2599 1.84398 9 -7 0 0 59.5745 1.45795 4 -7 0 0 62.2052 1.63904 1 -7 0 0 62.3097 1.70335 1 -7 0 0 61.1929 1.94920 11 -7 0 0 62.8863 1.89049 11 -7 0 0 64.0745 1.91781 9 7 0 0 62.0709 1.74393 1 7 0 0 62.8957 1.67919 1 7 0 0 61.7987 1.88774 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1.24244 11 5 2 0 36.2843 1.24524 9 5 2 0 36.1445 1.10780 1 5 2 0 37.2599 1.34530 9 5 2 0 35.6766 1.16585 1 5 2 0 35.9856 1.10011 7 5 2 0 34.7948 1.30264 8 5 2 0 35.0815 1.28738 11 -6 -2 0 67.0708 2.01895 9 -6 -2 0 67.4466 1.83565 1 -6 -2 0 65.5570 1.76095 1 -6 -2 0 67.4803 2.04106 8 -6 -2 0 67.2349 2.00575 11 -6 -2 0 67.9743 1.90642 3 -6 -2 0 67.4001 1.97248 9 -6 -2 0 68.9466 2.06326 11 -6 -2 0 69.4490 1.61851 4 6 2 0 67.5667 1.87146 10 6 2 0 68.1117 1.68561 13 6 2 0 70.4089 2.07213 9 6 2 0 68.0561 1.82500 1 6 2 0 67.2517 1.98298 11 6 2 0 69.9646 1.81215 7 6 2 0 67.1200 1.85943 1 6 2 0 69.0034 2.03952 8 6 2 0 68.3710 1.97217 9 6 2 0 65.4654 2.01802 11 -7 -2 0 85.6822 2.47710 9 -7 -2 0 88.3423 2.21881 1 -7 -2 0 85.2249 2.56418 9 -7 -2 0 82.4236 2.58996 11 -7 -2 0 85.6449 2.00154 4 -7 -2 0 89.7930 2.53665 11 -7 -2 0 85.5205 2.31768 1 -7 -2 0 85.1022 2.37983 3 -7 -2 0 86.1465 2.57907 8 7 2 0 88.0200 2.51887 8 7 2 0 87.5984 2.57232 9 7 2 0 85.9368 2.49823 11 7 2 0 87.3652 2.24930 7 7 2 0 83.4383 2.07450 13 7 2 0 84.2585 2.47462 9 7 2 0 90.4939 2.34223 1 7 2 0 82.4181 2.28949 1 7 2 0 87.0969 2.54650 11 7 2 0 85.0975 2.34478 10 -8 -2 0 24.0582 1.52691 1 -8 -2 0 21.9758 1.53442 3 -8 -2 0 21.2708 1.73739 9 -8 -2 0 22.8424 1.77137 11 -8 -2 0 20.5665 2.01316 1 8 2 0 22.9204 1.39587 7 8 2 0 25.9396 1.50829 1 8 2 0 24.7421 1.83228 11 8 2 0 21.3102 1.53299 10 8 2 0 20.2022 1.09353 13 8 2 0 22.0592 1.74642 8 8 2 0 22.8841 1.82889 11 -9 -2 0 5.92436 1.10383 1 -9 -2 0 6.96473 1.33592 9 -9 -2 0 6.78722 0.79971 5 -9 -2 0 6.95199 0.85841 1 -9 -2 0 7.44519 1.54328 11 -9 -2 0 6.07920 1.09792 3 9 2 0 7.30796 0.76714 13 9 2 0 6.32457 1.30348 9 9 2 0 4.81988 1.47269 11 9 2 0 7.49245 1.04218 1 9 2 0 8.75881 1.35694 9 9 2 0 5.15175 1.07865 8 9 2 0 7.59003 1.05478 7 9 2 0 7.63201 1.20959 11 -10 -2 0 13.4874 1.53964 11 -10 -2 0 15.0977 1.82041 1 -10 -2 0 18.4139 2.32355 3 10 2 0 14.4027 1.72163 8 10 2 0 12.8423 1.65900 11 10 2 0 14.1208 1.79919 9 10 2 0 12.0316 1.43999 1 12 -3 0 13.0569 1.40884 1 12 -3 0 13.7400 1.83610 9 12 -3 0 12.1022 1.72993 8 12 -3 0 13.7696 1.80340 11 -12 3 0 13.3811 1.18380 1 -12 3 0 13.5442 1.76829 11 -12 3 0 12.5040 1.38068 3 11 -3 0 43.1602 2.47276 8 11 -3 0 45.2183 2.47843 9 11 -3 0 39.7650 2.41298 11 11 -3 0 37.8715 3.07479 9 11 -3 0 38.9371 2.55461 11 11 -3 0 41.8788 1.96462 10 11 -3 0 44.4849 2.11913 1 -11 3 0 43.0884 2.51866 11 -11 3 0 42.0401 2.47960 9 -11 3 0 45.0344 2.07833 3 -11 3 0 45.0473 1.73695 1 -11 3 0 41.6489 2.15485 7 -11 3 0 41.4332 1.98330 1 10 -3 0 30.7956 2.00879 11 10 -3 0 25.2961 1.73929 9 10 -3 0 28.7076 1.69252 1 10 -3 0 28.1567 1.91490 9 10 -3 0 26.0056 1.91117 8 10 -3 0 25.9117 1.87200 11 10 -3 0 28.4976 1.44212 10 -10 3 0 28.5368 1.70158 7 -10 3 0 28.9643 1.81559 9 -10 3 0 29.0261 1.52929 3 -10 3 0 27.2438 1.02671 4 -10 3 0 29.3362 1.29038 1 -10 3 0 25.4780 1.44042 1 -10 3 0 29.5801 1.84727 11 9 -3 0 29.2468 1.48667 1 9 -3 0 27.0376 1.37659 1 9 -3 0 30.2671 1.68016 8 9 -3 0 32.9012 1.87263 11 9 -3 0 29.5635 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94.0146 2.08652 1 0 3 0 95.8286 2.07551 6 0 3 0 100.133 2.10760 10 0 3 0 97.5295 2.08364 1 0 3 0 96.7193 2.14030 9 0 3 0 98.3770 2.14144 11 -1 -3 0 72.1530 1.59620 3 -1 -3 0 71.9079 1.68512 11 -1 -3 0 71.0962 1.61639 1 -1 -3 0 70.4607 1.61767 4 -1 -3 0 71.6065 1.67950 9 -1 -3 0 68.8602 1.66617 8 -1 -3 0 73.4427 1.54057 13 -1 -3 0 72.8663 1.69024 9 -1 -3 0 70.8141 1.68133 11 -1 -3 0 71.5480 1.60704 1 1 3 0 72.7802 1.66386 11 1 3 0 71.5058 1.65874 9 1 3 0 70.0473 1.61945 10 1 3 0 71.4639 1.59769 4 1 3 0 69.7875 1.67104 11 1 3 0 69.2398 1.65519 8 1 3 0 68.8808 1.66567 9 1 3 0 71.6251 1.58702 1 -2 -3 0 354.482 7.20006 1 -2 -3 0 353.405 7.20990 3 -2 -3 0 346.846 7.17798 4 -2 -3 0 347.844 7.27420 9 -2 -3 0 339.145 7.18574 1 -2 -3 0 341.584 7.27420 11 -2 -3 0 346.918 7.26353 8 -2 -3 0 348.584 7.26770 11 -2 -3 0 351.009 7.27116 9 2 3 0 321.164 7.05928 13 2 3 0 343.228 7.20816 9 2 3 0 346.621 7.12331 1 2 3 0 348.747 7.20323 11 2 3 0 347.041 7.16991 10 2 3 0 345.616 7.11292 4 2 3 0 345.951 7.21452 11 2 3 0 349.222 7.19865 9 2 3 0 348.884 7.19809 8 2 3 0 347.339 7.13237 1 -3 -3 0 34.3158 1.12105 11 -3 -3 0 34.8854 0.93469 4 -3 -3 0 33.6720 1.10383 9 -3 -3 0 34.2062 1.10381 9 -3 -3 0 34.3272 1.10121 11 -3 -3 0 33.5966 1.01031 3 -3 -3 0 34.6522 1.12619 8 -3 -3 0 34.4432 1.00723 1 -3 -3 0 33.0761 0.96720 1 3 3 0 34.2338 0.85344 13 3 3 0 35.0111 1.08469 9 3 3 0 34.8187 1.12868 11 3 3 0 34.9356 0.97192 1 3 3 0 34.4248 1.02719 10 3 3 0 34.0971 1.08937 11 3 3 0 34.9433 1.11511 8 3 3 0 34.4007 1.00105 1 -4 -3 0 2.09936 0.35402 1 -4 -3 0 1.48776 0.43632 9 -4 -3 0 1.48399 0.43378 9 -4 -3 0 1.91908 0.52250 11 -4 -3 0 1.88338 0.39055 3 -4 -3 0 2.10150 0.40936 1 -4 -3 0 1.78701 0.52214 8 -4 -3 0 1.31940 0.41772 11 -4 -3 0 2.60661 0.32452 4 4 3 0 1.68932 0.35153 10 4 3 0 1.37004 0.39824 11 4 3 0 2.22524 0.44113 8 4 3 0 1.35198 0.43343 9 4 3 0 1.35652 0.41207 9 4 3 0 2.37430 0.33936 1 4 3 0 1.77555 0.36812 7 4 3 0 1.56563 0.36715 1 4 3 0 2.75954 0.48123 11 4 3 0 2.00686 0.26071 13 -5 -3 0 19.6683 1.12795 11 -5 -3 0 21.5324 1.16378 11 -5 -3 0 20.9201 1.14284 9 -5 -3 0 22.6946 1.02581 1 -5 -3 0 19.9869 0.78489 4 -5 -3 0 20.9261 1.02565 3 -5 -3 0 21.3698 1.17595 9 -5 -3 0 18.9894 1.16604 8 -5 -3 0 21.0865 0.88825 1 5 3 0 23.0151 0.96515 1 5 3 0 21.2371 0.92909 7 5 3 0 21.7663 1.08630 9 5 3 0 21.6232 1.16209 8 5 3 0 21.9356 1.18678 9 5 3 0 20.8650 0.97645 1 5 3 0 19.9584 1.14741 11 5 3 0 20.5061 0.97607 10 5 3 0 20.5064 0.75565 13 5 3 0 21.5025 1.14487 11 -6 -3 0 75.2622 1.83252 4 -6 -3 0 76.0968 2.29846 8 -6 -3 0 73.1963 2.32449 11 -6 -3 0 77.5169 2.08654 1 -6 -3 0 77.6740 2.27758 11 -6 -3 0 75.1388 2.23906 9 -6 -3 0 73.9088 2.11955 3 -6 -3 0 75.2508 1.98618 1 -6 -3 0 75.9951 2.28234 9 6 3 0 76.3846 2.05767 1 6 3 0 75.3743 2.21770 9 6 3 0 76.5474 2.24590 8 6 3 0 73.7353 2.10209 10 6 3 0 73.6672 1.77752 13 6 3 0 73.5249 2.03640 1 6 3 0 75.8501 2.24103 11 6 3 0 79.0849 2.30542 9 6 3 0 69.2208 2.16285 7 6 3 0 76.7491 2.25363 11 -7 -3 0 4.24712 0.63603 1 -7 -3 0 5.50187 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965.532 19.6299 6 -3 4 0 955.494 19.6428 12 -3 4 0 959.458 19.6780 11 -3 4 0 960.816 19.6041 1 2 -4 0 227.882 4.67250 9 2 -4 0 221.033 4.67495 9 2 -4 0 222.680 4.60700 1 2 -4 0 220.359 4.62355 12 2 -4 0 215.877 4.65708 4 2 -4 0 220.024 4.61299 1 2 -4 0 221.855 4.66935 11 2 -4 0 218.797 4.67282 11 2 -4 0 223.595 4.60316 6 -2 4 0 220.782 4.64778 11 -2 4 0 218.446 4.57823 6 -2 4 0 221.610 4.64932 9 -2 4 0 216.312 4.62888 4 -2 4 0 220.171 4.60771 12 -2 4 0 215.276 4.63295 11 -2 4 0 230.562 4.64919 9 -2 4 0 218.011 4.57605 1 1 -4 0 198.080 4.32242 11 1 -4 0 208.974 4.33201 9 1 -4 0 207.203 4.32988 11 1 -4 0 203.741 4.32063 8 1 -4 0 200.836 4.30743 4 1 -4 0 205.499 4.24609 6 1 -4 0 207.499 4.33292 9 1 -4 0 195.827 4.25766 1 1 -4 0 204.500 4.17248 3 1 -4 0 206.435 4.26351 1 -1 4 0 204.333 4.35041 9 -1 4 0 199.402 4.28019 1 -1 4 0 205.401 4.31410 12 -1 4 0 207.590 4.28136 1 -1 4 0 210.239 4.19489 3 -1 4 0 213.090 4.35343 9 -1 4 0 198.094 4.26253 6 -1 4 0 206.435 4.33173 4 -1 4 0 202.158 4.35061 11 -1 4 0 203.897 4.34568 11 0 -4 0 70.2497 1.70416 9 0 -4 0 71.1751 1.62475 1 0 -4 0 69.8461 1.70375 11 0 -4 0 69.6993 1.70109 11 0 -4 0 71.1901 1.69347 8 0 -4 0 69.4110 1.62026 1 0 -4 0 74.6335 1.56770 3 0 -4 0 73.3731 1.71289 9 0 -4 0 69.7687 1.65889 4 0 4 0 69.5301 1.68400 8 0 4 0 71.0575 1.69206 9 0 4 0 72.8000 1.60231 1 0 4 0 70.5368 1.63722 4 0 4 0 68.5276 1.60618 1 0 4 0 71.6792 1.59481 6 0 4 0 69.3066 1.61980 10 0 4 0 69.6297 1.67314 11 0 4 0 70.8270 1.68212 9 -1 -4 0 192.130 3.92628 13 -1 -4 0 187.089 4.09689 11 -1 -4 0 190.259 4.01315 1 -1 -4 0 190.135 3.98456 3 -1 -4 0 185.273 4.08478 11 -1 -4 0 185.735 4.08966 9 -1 -4 0 189.704 4.09757 9 -1 -4 0 190.233 4.00517 1 -1 -4 0 190.991 4.02633 4 -1 -4 0 186.441 4.07736 8 1 4 0 187.233 4.05844 11 1 4 0 186.991 4.01555 10 1 4 0 187.698 4.06906 11 1 4 0 190.509 4.06292 9 1 4 0 189.395 3.97988 6 1 4 0 183.314 3.96862 1 1 4 0 189.607 3.99735 4 1 4 0 186.595 4.05683 8 1 4 0 186.514 3.98046 1 1 4 0 187.506 4.06866 9 -2 -4 0 88.5420 2.04823 3 -2 -4 0 88.1926 2.05053 1 -2 -4 0 86.7426 2.14683 11 -2 -4 0 90.9483 2.18234 11 -2 -4 0 88.3155 2.04337 4 -2 -4 0 89.4748 2.15296 8 -2 -4 0 89.2290 2.04474 1 -2 -4 0 88.8960 1.91504 13 -2 -4 0 90.4061 2.17253 9 2 4 0 90.2126 2.05265 4 2 4 0 86.9081 2.06637 1 2 4 0 91.5316 2.16575 8 2 4 0 91.1365 2.19106 11 2 4 0 88.9827 2.04884 1 2 4 0 88.9400 2.15251 9 2 4 0 90.8896 2.10800 10 2 4 0 88.6514 2.18152 9 -3 -4 0 105.927 3.00382 1 -3 -4 0 118.760 2.98825 8 -3 -4 0 122.707 2.81645 9 -3 -4 0 111.841 3.00432 11 -3 -4 0 120.426 2.63944 4 -3 -4 0 117.097 2.78602 9 -3 -4 0 119.031 2.70012 3 -3 -4 0 119.577 2.66805 1 -3 -4 0 121.988 2.80901 11 3 4 0 120.773 2.86206 9 3 4 0 121.046 2.78997 10 3 4 0 119.350 2.83249 8 3 4 0 122.300 2.72823 1 3 4 0 121.673 2.69481 4 3 4 0 120.494 2.87032 11 3 4 0 120.181 2.83611 11 3 4 0 117.834 2.73378 1 3 4 0 120.920 2.82869 9 -4 -4 0 39.7145 1.44715 11 -4 -4 0 38.8264 1.40090 11 -4 -4 0 37.9876 1.14966 4 -4 -4 0 38.9974 1.20908 1 -4 -4 0 38.1426 1.28214 3 -4 -4 0 38.5962 1.43291 9 -4 -4 0 37.1009 1.41266 9 -4 -4 0 37.8539 1.38652 8 -4 -4 0 39.1384 1.27049 1 4 4 0 38.9319 1.26401 1 4 4 0 39.5323 1.21549 7 4 4 0 38.1190 1.37452 11 4 4 0 37.7820 1.35020 9 4 4 0 38.3820 1.28346 10 4 4 0 39.6249 1.40176 8 4 4 0 38.5331 1.41191 9 4 4 0 39.3022 1.23102 1 4 4 0 38.1570 1.43329 11 -5 -4 0 18.8595 1.32318 8 -5 -4 0 19.4949 1.27678 11 -5 -4 0 19.5397 1.39493 11 -5 -4 0 20.2425 1.14196 1 -5 -4 0 20.6464 1.23694 9 -5 -4 0 19.9233 1.01731 1 -5 -4 0 18.6711 0.88564 4 -5 -4 0 19.9191 1.13132 3 -5 -4 0 20.4381 1.33009 9 5 4 0 20.9373 1.07110 7 5 4 0 20.9903 1.08910 1 5 4 0 20.7354 1.08572 1 5 4 0 21.1267 1.28285 9 5 4 0 20.4904 1.11621 10 5 4 0 20.4814 1.27090 8 5 4 0 22.0305 1.30835 11 5 4 0 20.8751 1.23459 9 5 4 0 20.3367 1.25063 11 -6 -4 0 22.3106 1.19608 1 -6 -4 0 21.9615 1.36651 3 -6 -4 0 22.2575 1.50110 9 -6 -4 0 21.3570 1.61267 9 -6 -4 0 21.9693 1.00506 4 -6 -4 0 20.6948 1.67746 11 -6 -4 0 23.4169 1.61069 11 -6 -4 0 21.0343 1.63389 8 -6 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5 0 29.9156 1.50339 3 -10 5 0 32.4389 1.85798 11 -10 5 0 28.7655 1.37325 1 -10 5 0 26.5650 1.26460 1 9 -5 0 13.6621 1.38303 12 9 -5 0 11.7975 1.46953 9 9 -5 0 11.8484 1.23932 1 9 -5 0 12.4445 1.16248 1 9 -5 0 10.4122 1.26122 9 9 -5 0 12.1758 1.28054 6 9 -5 0 13.8163 1.52479 8 9 -5 0 9.84328 0.97217 11 9 -5 0 12.3284 1.29064 11 -9 5 0 13.3423 0.93768 1 -9 5 0 11.3499 1.36513 9 -9 5 0 10.6582 0.97065 1 -9 5 0 13.3481 1.23185 7 -9 5 0 12.9324 1.34199 11 -9 5 0 11.9407 1.33739 11 -9 5 0 13.2768 1.32537 9 -9 5 0 12.8760 0.84289 4 8 -5 0 16.6419 1.28278 9 8 -5 0 16.8168 1.13663 1 8 -5 0 16.3784 1.13480 6 8 -5 0 19.0486 1.18529 12 8 -5 0 17.3985 1.18072 11 8 -5 0 18.7319 1.00718 1 8 -5 0 16.0874 1.11657 9 -8 5 0 15.5261 1.14485 9 -8 5 0 15.9716 0.87927 1 -8 5 0 18.0897 0.83359 4 -8 5 0 17.7882 0.91384 1 -8 5 0 18.7904 1.16560 9 -8 5 0 17.0368 0.66403 10 -8 5 0 16.6168 1.10098 7 -8 5 0 17.4037 1.20126 11 -8 5 0 16.7103 1.13450 11 7 -5 0 33.9602 1.19213 1 7 -5 0 33.9401 1.23733 6 7 -5 0 34.1199 1.36775 9 7 -5 0 34.4216 1.13916 1 7 -5 0 32.6649 1.37223 11 7 -5 0 30.6168 1.41706 12 7 -5 0 34.9150 1.28669 11 7 -5 0 35.2523 1.27593 9 -7 5 0 34.7078 1.32647 11 -7 5 0 34.8367 1.06348 1 -7 5 0 34.5005 1.08221 1 -7 5 0 34.8178 1.27616 9 -7 5 0 33.3027 0.87838 10 -7 5 0 33.7520 1.28090 9 -7 5 0 33.4040 1.06553 4 -7 5 0 33.4858 1.28271 11 -7 5 0 33.7258 1.26131 7 6 -5 0 68.0815 1.81592 9 6 -5 0 65.8735 1.70424 12 6 -5 0 67.3147 1.67987 1 6 -5 0 62.8532 1.47162 5 6 -5 0 62.6088 1.78529 6 6 -5 0 66.1309 1.74951 11 6 -5 0 65.5497 1.73836 9 6 -5 0 59.1649 1.98605 1 6 -5 0 66.7927 1.80793 11 -6 5 0 65.8393 1.62703 4 -6 5 0 64.4995 1.73666 7 -6 5 0 65.3120 1.59846 1 -6 5 0 64.7404 1.44424 10 -6 5 0 65.8869 1.77035 9 -6 5 0 64.9623 1.73337 11 -6 5 0 62.4111 2.19732 9 -6 5 0 64.7786 1.75052 11 -6 5 0 66.7608 1.59201 1 5 -5 0 70.2595 1.73870 9 5 -5 0 66.5595 1.68185 12 5 -5 0 68.1890 1.68692 6 5 -5 0 67.5123 1.73387 11 5 -5 0 69.0959 1.63511 1 5 -5 0 68.0108 1.78293 11 5 -5 0 66.8735 1.66519 1 5 -5 0 68.4563 1.77900 9 5 -5 0 66.4646 1.68882 4 -5 5 0 65.7509 1.59781 1 -5 5 0 67.9080 1.74309 11 -5 5 0 64.9772 1.50726 10 -5 5 0 68.5197 1.73953 9 -5 5 0 68.2913 1.59775 1 -5 5 0 70.1906 1.72732 9 -5 5 0 68.3796 1.65198 4 -5 5 0 67.9245 1.71684 11 -5 5 0 65.3973 1.72052 7 4 -5 0 263.779 5.48402 6 4 -5 0 256.560 5.48627 12 4 -5 0 260.619 5.56370 9 4 -5 0 262.147 5.54310 9 4 -5 0 262.013 5.47690 1 4 -5 0 263.258 5.46122 1 4 -5 0 259.241 5.52857 4 4 -5 0 259.963 5.53785 11 -4 5 0 258.981 5.51790 12 -4 5 0 263.289 5.56698 9 -4 5 0 259.518 5.55401 11 -4 5 0 265.385 5.55922 9 -4 5 0 259.227 5.46980 1 -4 5 0 266.476 5.46704 1 -4 5 0 262.733 5.50596 6 -4 5 0 259.648 5.56744 11 -4 5 0 262.828 5.53728 4 3 -5 0 48.5307 1.28305 11 3 -5 0 48.7250 1.22464 12 3 -5 0 47.0916 1.27598 4 3 -5 0 48.3111 1.28156 9 3 -5 0 48.5617 1.20620 6 3 -5 0 48.4314 1.22943 1 3 -5 0 47.4881 1.19779 1 -3 5 0 48.1848 1.29181 9 -3 5 0 48.5506 1.21618 6 -3 5 0 47.4762 1.23729 12 -3 5 0 46.9543 1.29653 11 -3 5 0 49.4940 1.18737 1 -3 5 0 48.5595 1.28359 11 -3 5 0 48.5470 1.19933 1 -3 5 0 49.0783 1.26451 4 -3 5 0 49.6754 1.28549 9 2 -5 0 655.135 13.2497 1 2 -5 0 654.882 13.3294 9 2 -5 0 658.004 13.3262 8 2 -5 0 659.604 13.3326 11 2 -5 0 637.146 13.2526 1 2 -5 0 652.583 13.2353 6 2 -5 0 648.358 13.3317 11 2 -5 0 620.060 13.3100 4 2 -5 0 651.235 13.3330 9 -2 5 0 654.792 13.4192 1 -2 5 0 654.688 13.5054 11 -2 5 0 697.593 13.5126 9 -2 5 0 652.527 13.4565 12 -2 5 0 644.960 13.4090 6 -2 5 0 655.115 13.4981 11 -2 5 0 649.192 13.4209 1 -2 5 0 666.594 13.5064 9 -2 5 0 640.694 13.4872 4 1 -5 0 302.298 6.41561 11 1 -5 0 272.124 6.25506 3 1 -5 0 313.137 6.31624 6 1 -5 0 310.686 6.33528 1 1 -5 0 304.501 6.41666 9 1 -5 0 314.168 6.40423 4 1 -5 0 303.473 6.33572 1 1 -5 0 307.875 6.40444 8 1 -5 0 312.701 6.42462 9 -1 5 0 317.990 6.53811 9 -1 5 0 306.098 6.48684 12 -1 5 0 307.285 6.53706 11 -1 5 0 310.003 6.42814 6 -1 5 0 308.258 6.53387 9 -1 5 0 312.243 6.45803 10 -1 5 0 307.279 6.50216 4 -1 5 0 311.094 6.52970 11 -1 5 0 308.042 6.44900 1 -1 5 0 317.269 6.44997 1 0 -5 0 148.585 3.27935 4 0 -5 0 149.527 3.31336 8 0 -5 0 149.238 3.33809 11 0 -5 0 150.098 3.33613 9 0 -5 0 148.913 3.17585 13 0 -5 0 149.946 3.23619 1 0 -5 0 147.024 3.33212 11 0 -5 0 149.670 3.33263 9 0 -5 0 147.934 3.15450 3 0 -5 0 150.014 3.23331 1 0 5 0 149.128 3.25617 10 0 5 0 148.457 3.32475 8 0 5 0 148.266 3.27072 4 0 5 0 147.425 3.23374 1 0 5 0 150.676 3.22875 1 0 5 0 148.712 3.32938 9 0 5 0 151.864 3.34304 11 0 5 0 154.029 3.32893 9 0 5 0 147.196 3.20832 6 0 5 0 148.424 3.31874 11 -1 -5 0 76.7901 1.76331 3 -1 -5 0 74.3217 1.80435 1 -1 -5 0 74.7483 1.82836 4 -1 -5 0 75.6147 1.93501 9 -1 -5 0 75.5637 1.93523 11 -1 -5 0 74.7308 1.93608 11 -1 -5 0 76.1755 1.69662 13 -1 -5 0 78.3212 1.94262 9 -1 -5 0 75.6904 1.82209 1 -1 -5 0 74.4765 1.90338 8 1 5 0 75.5215 1.80127 1 1 5 0 74.5407 1.91472 9 1 5 0 73.2828 1.89299 8 1 5 0 74.8008 1.81218 4 1 5 0 75.3556 1.83129 10 1 5 0 74.5687 1.78501 6 1 5 0 76.5336 1.78690 1 1 5 0 78.4215 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0 812.632 17.0765 4 2 -6 0 823.714 17.0973 11 -2 6 0 850.721 16.9279 1 -2 6 0 823.064 16.9242 1 -2 6 0 819.735 16.9722 12 -2 6 0 823.919 17.0236 11 -2 6 0 842.421 17.0255 11 -2 6 0 848.596 17.0147 4 -2 6 0 816.275 16.9049 6 -2 6 0 803.631 17.0119 9 -2 6 0 833.925 17.0294 9 1 -6 0 20.6313 0.87899 8 1 -6 0 20.0579 0.92352 11 1 -6 0 19.4914 0.72079 6 1 -6 0 20.3605 0.78522 1 1 -6 0 20.0536 0.59840 3 1 -6 0 20.4802 0.89557 11 1 -6 0 19.5337 0.90942 9 1 -6 0 19.7715 0.93532 9 1 -6 0 20.7600 0.84634 4 1 -6 0 19.6417 0.78064 1 -1 6 0 20.6807 0.74072 6 -1 6 0 21.4053 0.74963 10 -1 6 0 19.3468 0.80899 12 -1 6 0 21.2988 0.89030 9 -1 6 0 21.2429 0.81061 4 -1 6 0 21.0306 0.88312 11 -1 6 0 21.8794 0.92962 9 -1 6 0 20.5798 0.74550 1 -1 6 0 19.8025 0.77953 1 -1 6 0 19.9097 0.90447 11 0 -6 0 47.8016 1.45161 9 0 -6 0 49.2824 1.46819 11 0 -6 0 49.1313 1.23046 13 0 -6 0 49.7511 1.70463 8 0 -6 0 49.3004 1.47013 11 0 -6 0 45.0591 1.44596 1 0 -6 0 47.9099 1.19269 3 0 -6 0 47.3368 1.35080 4 0 -6 0 47.7637 1.45418 9 0 6 0 47.7585 1.42830 8 0 6 0 48.1147 1.31389 1 0 6 0 49.5302 1.32370 10 0 6 0 46.8821 1.43957 11 0 6 0 49.2711 1.44067 11 0 6 0 49.4693 1.41144 9 0 6 0 47.5090 1.43901 9 0 6 0 48.7024 1.28007 6 0 6 0 49.1570 1.34937 4 -1 -6 0 317.673 6.64292 3 -1 -6 0 320.160 6.85044 11 -1 -6 0 327.436 6.85870 9 -1 -6 0 313.072 6.70410 1 -1 -6 0 314.704 6.73947 4 -1 -6 0 312.146 6.57879 13 -1 -6 0 313.832 6.83093 9 -1 -6 0 315.381 6.81589 8 -1 -6 0 318.678 6.84076 11 -1 -6 0 324.623 6.71995 1 1 6 0 323.541 6.80633 4 1 6 0 319.477 6.87804 8 1 6 0 321.029 6.76240 1 1 6 0 318.225 6.74409 6 1 6 0 318.786 6.90333 11 1 6 0 316.326 6.87890 11 1 6 0 328.783 6.89122 9 1 6 0 318.250 6.81591 10 1 6 0 326.043 6.90892 9 1 6 0 320.049 6.77250 1 -2 -6 0 824.792 16.6639 3 -2 -6 0 822.922 16.8367 11 -2 -6 0 817.839 16.6910 1 -2 -6 0 835.113 16.6973 1 -2 -6 0 691.937 17.3291 9 -2 -6 0 824.210 16.7058 4 -2 -6 0 827.593 16.8501 11 -2 -6 0 837.633 16.8439 9 -2 -6 0 826.565 16.8234 8 -2 -6 0 807.459 16.5064 13 2 6 0 826.233 16.9098 1 2 6 0 830.577 16.9200 1 2 6 0 821.076 17.0326 8 2 6 0 801.647 17.0377 11 2 6 0 815.663 17.0502 11 2 6 0 838.065 17.0663 9 2 6 0 806.948 16.9728 10 2 6 0 833.499 16.9106 6 2 6 0 833.784 17.0481 9 -3 -6 0 -0.3065 0.48319 4 -3 -6 0 1.20738 0.74604 11 -3 -6 0 -0.4064 0.47624 3 -3 -6 0 0.49684 0.63477 9 -3 -6 0 -0.0373 0.52106 1 -3 -6 0 0.06813 0.57795 8 -3 -6 0 -0.8888 0.60160 11 -3 -6 0 -0.2222 0.62722 9 3 6 0 0.05394 0.54672 8 3 6 0 -0.1182 0.45177 1 3 6 0 -0.1406 0.41941 4 3 6 0 -0.7514 0.43823 10 3 6 0 0.25600 0.58129 11 3 6 0 0.41112 0.52217 6 3 6 0 -0.3394 0.56146 11 3 6 0 -0.8401 0.41595 1 3 6 0 0.40445 0.57406 9 -4 -6 0 5.36339 0.86956 11 -4 -6 0 5.70030 0.87613 9 -4 -6 0 5.23672 0.64362 4 -4 -6 0 4.18240 0.71326 1 -4 -6 0 4.58821 0.85390 8 -4 -6 0 5.74784 0.89673 11 -4 -6 0 5.22335 0.85429 9 -4 -6 0 4.95125 0.69230 3 -4 -6 0 6.35322 0.65969 1 4 6 0 4.12520 0.76956 9 4 6 0 5.92622 0.88670 9 4 6 0 5.41125 0.75915 8 4 6 0 5.56033 0.72559 6 4 6 0 4.15223 0.66861 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41.4801 1.57667 2 5 -6 9 42.5714 1.55291 6 5 -6 9 44.3129 1.29900 4 5 -6 9 45.2674 1.73698 8 5 -6 9 40.5045 1.74201 12 5 -6 9 43.7073 1.73498 5 5 -6 9 40.6080 1.61156 3 5 -6 9 43.6996 1.48437 10 5 -6 9 40.6786 1.79219 7 5 -6 9 41.9975 1.63330 13 -6 6 -9 3.39095 0.72933 2 6 -6 9 5.58572 1.09464 12 6 -6 9 3.43949 0.42253 1 6 -6 9 3.57592 0.44686 4 6 -6 9 3.86801 0.78905 13 6 -6 9 3.75358 0.80179 5 6 -6 9 1.94263 0.81891 8 6 -6 9 4.13491 0.61994 10 6 -6 9 2.47190 1.04507 7 6 -6 9 4.07806 0.83089 3 6 -6 9 4.33732 0.40271 1 -7 6 -9 0.57589 0.81592 2 -7 6 -9 0.56054 0.86871 3 7 -6 9 1.56534 0.50968 1 7 -6 9 3.33295 0.96193 8 7 -6 9 1.16684 0.85641 13 7 -6 9 3.15736 0.96757 1 -8 6 -9 2.75903 1.05656 3 -8 6 -9 2.56319 0.91750 2 8 -6 9 2.13525 0.66171 1 8 -6 9 1.23048 1.15948 8 8 -6 9 2.00134 1.01885 13 8 -6 9 0.34682 0.74566 1 8 -6 9 3.44968 0.99851 10 -9 6 -9 78.1659 2.50268 2 -9 6 -9 79.7367 2.99616 3 9 -6 9 76.8825 2.29936 9 9 -6 9 82.8185 3.41127 8 9 -6 9 81.4957 2.47739 1 9 -6 9 85.1665 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1.23779 6 0 -2 14 3.61831 0.91431 1 0 -2 14 2.55638 1.34584 10 0 -2 14 2.73326 0.85685 9 -1 2 -14 1.67545 1.85016 5 -1 2 -14 0.42891 1.06438 2 1 -2 14 2.42552 1.52000 10 1 -2 14 1.10948 1.35690 6 1 -2 14 2.20511 0.93624 9 -2 2 -14 1.40512 1.36422 2 -2 2 -14 3.49158 2.17036 5 2 -2 14 -0.0912 1.57388 10 2 -2 14 0.57118 1.49325 6 5 1 -14 3.07740 1.09846 2 5 1 -14 5.33424 1.50870 13 -5 -1 14 4.50288 1.58055 10 -5 -1 14 4.80347 1.40748 11 -5 -1 14 4.29628 1.40953 9 -5 -1 14 4.66462 1.36096 6 -5 -1 14 2.58789 1.26123 1 4 1 -14 0.12129 1.04934 2 4 1 -14 2.35823 1.36921 13 -4 -1 14 2.84004 1.24766 9 -4 -1 14 5.96710 1.19238 1 -4 -1 14 2.51851 1.17726 11 -4 -1 14 1.58966 1.47669 10 -4 -1 14 2.33997 1.34759 6 3 1 -14 1.39392 1.37657 13 3 1 -14 -0.7683 1.01147 2 -3 -1 14 -0.2960 1.25987 6 -3 -1 14 -0.8507 1.37599 10 -3 -1 14 -0.2827 1.07738 1 -3 -1 14 0.02974 1.05618 11 -3 -1 14 0.64760 1.09396 9 2 1 -14 5.34102 1.14284 2 2 1 -14 4.61691 1.82216 5 2 1 -14 6.63409 1.36190 13 -2 -1 14 5.69091 1.47806 10 -2 -1 14 5.60673 1.40636 6 -2 -1 14 9.19827 1.10059 1 -2 -1 14 6.18650 1.10046 11 -2 -1 14 6.26002 1.20043 9 1 1 -14 2.92349 1.76466 5 1 1 -14 2.73871 1.24737 13 1 1 -14 3.16733 1.09115 2 -1 -1 14 3.55162 1.01562 11 -1 -1 14 2.10136 1.34457 6 -1 -1 14 2.06954 1.52637 10 -1 -1 14 1.90924 1.04912 9 -1 -1 14 1.30590 1.08692 1 0 1 -14 3.55483 1.44141 13 0 1 -14 2.15189 1.12660 2 0 1 -14 4.21310 1.98018 5 0 -1 14 3.16806 1.62264 10 0 -1 14 3.97126 1.41860 6 0 -1 14 4.16634 0.98083 11 0 -1 14 1.95593 1.05238 9 0 -1 14 3.34467 1.04983 1 -1 1 -14 13.9081 3.46058 5 -1 1 -14 8.67012 1.44368 2 1 -1 14 12.0090 1.22566 9 1 -1 14 13.1083 1.98055 10 1 -1 14 10.2473 1.59491 6 5 0 -14 9.62515 1.23640 2 5 0 -14 13.3150 1.71732 13 -5 0 14 10.7616 1.57597 6 -5 0 14 11.7941 1.65070 11 -5 0 14 13.6637 1.47822 1 4 0 -14 3.63886 1.58667 13 4 0 -14 4.23776 1.19393 2 -4 0 14 4.72121 1.34587 11 -4 0 14 5.27023 1.28124 1 -4 0 14 1.96533 1.82493 10 -4 0 14 4.24564 1.49414 9 -4 0 14 6.96504 1.61432 6 3 0 -14 1.78339 2.02874 5 3 0 -14 -0.0847 1.32142 13 3 0 -14 1.32215 0.98246 2 -3 0 14 -0.4363 1.11755 1 -3 0 14 0.23774 1.19775 11 -3 0 14 2.57870 1.26418 9 -3 0 14 -0.2667 1.53960 10 -3 0 14 2.08557 1.42334 6 2 0 -14 0.65101 2.05898 5 2 0 -14 0.60821 1.31474 13 2 0 -14 1.71878 1.05450 2 -2 0 14 -1.5205 1.40207 6 -2 0 14 1.27247 1.18464 11 -2 0 14 1.95839 1.24585 9 -2 0 14 1.10733 1.69080 10 -2 0 14 1.79129 1.13367 1 1 0 -14 6.96247 1.22813 2 1 0 -14 8.18662 1.61509 13 -1 0 14 8.66217 2.75918 10 -1 0 14 11.4541 1.28601 1 -1 0 14 8.70748 1.56639 6 -1 0 14 15.3077 1.99650 11 -1 0 14 10.6461 1.52928 9 0 9 -15 2.45215 1.45464 2 0 -9 15 4.18538 1.84587 4 0 -9 15 0.50568 1.61949 10 -1 9 -15 44.8634 3.07091 2 1 -9 15 41.2404 2.87396 10 1 -9 15 37.6833 2.91823 4 2 -9 15 7.15452 1.54240 10 2 -9 15 7.26315 1.74391 4 2 8 -15 7.47351 1.37923 2 -2 -8 15 8.21510 1.17589 9 -2 -8 15 5.88779 1.77693 10 -2 -8 15 7.90614 2.09980 4 1 8 -15 14.9651 1.95931 2 1 8 -15 16.8884 1.82065 13 -1 -8 15 16.1891 1.84628 4 -1 -8 15 16.8311 1.73297 10 0 8 -15 3.88022 1.24676 2 0 -8 15 2.10477 1.38771 10 0 -8 15 2.71023 1.53976 4 -1 8 -15 3.10161 1.14774 2 1 -8 15 5.11110 1.50918 4 1 -8 15 3.68115 1.47810 10 -2 8 -15 15.3832 1.75907 2 2 -8 15 17.8130 1.72253 4 2 -8 15 13.7517 1.65488 10 -3 -7 15 10.5528 1.39832 1 -3 -7 15 11.8256 1.22787 11 -3 -7 15 11.9450 1.69173 9 -3 -7 15 11.2042 1.96786 10 2 7 -15 15.8865 1.74630 13 2 7 -15 14.2091 1.43329 2 -2 -7 15 17.5199 1.86531 9 -2 -7 15 15.5633 1.72175 10 -2 -7 15 20.9529 2.79408 4 1 7 -15 13.5602 1.45775 2 1 7 -15 18.2987 1.78209 13 -1 -7 15 23.3185 2.91464 10 -1 -7 15 17.6466 1.80728 4 0 7 -15 6.66884 1.25659 2 0 -7 15 6.47178 1.58357 4 0 -7 15 7.51059 1.57397 10 -1 7 -15 1.49132 1.15993 2 1 -7 15 0.48363 1.39061 10 1 -7 15 2.14289 1.13988 6 1 -7 15 1.92022 1.46031 4 -2 7 -15 0.83777 1.21268 2 2 -7 15 0.42756 1.42994 10 2 -7 15 0.73181 1.14371 6 2 -7 15 0.13285 1.36044 4 3 6 -15 -2.0993 1.47153 13 3 6 -15 -0.3914 1.15187 2 -3 -6 15 0.31194 1.13237 9 -3 -6 15 0.48350 1.19058 1 -3 -6 15 -1.7756 1.35106 6 -3 -6 15 -0.7075 1.52938 10 -3 -6 15 0.10608 1.04867 11 2 6 -15 -1.5009 1.40727 13 2 6 -15 0.88885 1.12566 2 -2 -6 15 1.07583 0.93879 9 -2 -6 15 -1.2054 1.44534 10 -2 -6 15 2.10834 1.64196 1 -2 -6 15 1.20493 1.17717 6 1 6 -15 3.25139 1.42187 13 1 6 -15 2.36592 1.11375 2 -1 -6 15 3.81214 1.23251 6 -1 -6 15 3.23307 1.45353 10 -1 -6 15 3.73623 1.57689 4 0 6 -15 6.36991 1.22161 2 0 -6 15 4.18756 1.43645 10 0 -6 15 4.75405 1.20334 6 0 -6 15 4.73306 1.44643 4 -1 6 -15 2.02975 1.16470 2 1 -6 15 5.79640 1.48469 4 1 -6 15 2.46867 1.20050 6 1 -6 15 3.15730 1.42668 10 -2 6 -15 23.1109 2.15644 2 2 -6 15 22.9268 2.47653 4 2 -6 15 20.9632 2.30465 6 2 -6 15 22.4234 2.84935 10 3 5 -15 2.65382 1.54331 13 3 5 -15 1.97244 1.14577 2 -3 -5 15 3.27849 1.13879 1 -3 -5 15 3.29162 1.17161 9 -3 -5 15 4.55910 1.66217 10 -3 -5 15 3.33426 1.32747 6 -3 -5 15 1.30654 1.05430 11 2 5 -15 15.0723 1.65032 13 2 5 -15 15.5946 1.86542 2 -2 -5 15 16.6601 2.02435 1 -2 -5 15 16.1442 1.72749 9 -2 -5 15 19.6303 1.78339 10 -2 -5 15 16.7566 2.04906 6 1 5 -15 1.18849 1.36750 13 1 5 -15 -0.3486 1.05016 2 -1 -5 15 0.09659 1.15917 6 -1 -5 15 0.40017 1.34596 10 0 5 -15 4.66523 1.16173 2 0 5 -15 7.29890 1.54629 13 0 -5 15 7.23518 1.59964 10 0 -5 15 7.49020 1.30310 6 -1 5 -15 1.64594 1.10056 2 1 -5 15 1.00891 1.23553 6 1 -5 15 1.40504 1.40745 4 1 -5 15 2.48857 1.45576 10 -2 5 -15 38.8331 3.30964 2 2 -5 15 39.5821 2.62009 6 2 -5 15 40.7503 3.07002 10 4 4 -15 4.57698 1.68798 13 -4 -4 15 1.92419 1.35663 6 -4 -4 15 4.31522 1.39143 1 -4 -4 15 6.13693 1.32222 11 3 4 -15 7.19431 1.51002 13 3 4 -15 4.49025 1.12063 2 -3 -4 15 8.77515 1.15374 11 -3 -4 15 9.09054 1.25158 1 -3 -4 15 6.47402 1.70252 10 -3 -4 15 8.14038 1.21680 9 -3 -4 15 6.76767 1.35578 6 2 4 -15 1.16867 1.43607 13 2 4 -15 -0.8046 1.09141 2 -2 -4 15 0.15238 1.23296 6 -2 -4 15 -1.2073 1.15171 1 -2 -4 15 3.40123 1.47559 10 -2 -4 15 -0.1144 0.98172 9 -2 -4 15 1.99877 0.93692 11 1 4 -15 4.65527 1.54168 13 1 4 -15 1.68701 1.11427 2 -1 -4 15 1.84176 1.44346 10 -1 -4 15 4.67453 1.27579 6 -1 -4 15 3.86564 0.93974 9 0 4 -15 1.08240 1.07394 2 0 4 -15 4.00561 1.47765 13 0 -4 15 1.23651 1.48297 10 0 -4 15 1.96406 1.35022 6 -1 4 -15 0.66677 1.30186 2 1 -4 15 3.16842 1.61309 10 1 -4 15 0.67030 1.33831 6 3 3 -15 0.48148 1.47731 13 3 3 -15 2.52651 1.08375 2 -3 -3 15 3.19755 1.12408 11 -3 -3 15 5.99996 2.15288 10 -3 -3 15 2.05269 1.20232 9 -3 -3 15 3.76428 1.16680 1 -3 -3 15 0.34899 1.34619 6 2 3 -15 2.37729 1.60955 13 2 3 -15 3.73329 1.16469 2 -2 -3 15 4.09364 1.22218 1 -2 -3 15 4.71934 1.11294 9 -2 -3 15 5.53554 1.68287 10 -2 -3 15 5.08484 1.01602 11 -2 -3 15 4.19807 1.39379 6 1 3 -15 4.77769 1.25831 2 1 3 -15 4.56104 1.49602 13 -1 -3 15 1.71883 1.52736 10 -1 -3 15 4.58925 1.42765 6 -1 -3 15 5.42046 1.08709 9 0 3 -15 2.63795 1.23459 2 0 3 -15 4.95911 1.46624 13 0 -3 15 4.15851 1.47956 6 0 -3 15 3.37659 1.58886 10 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 0.7462 _exptl_absorpt_correction_T_min 0.7219 _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 0.71086 8.909 10.393 10.571 113.101 92.862 112.882 ) ; _shelx_hkl_checksum 84283