data_exp_9043_auto _audit_creation_date 2023-05-18 _audit_creation_method ; Olex2 1.5 (compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439) ; _shelxl_version_number 2014-3 _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C28 H27 B N2' _chemical_formula_sum 'C29 H27 B0.25 N2' _chemical_formula_weight 406.23 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 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' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.4557(3) _cell_length_b 6.00320(10) _cell_length_c 24.5572(5) _cell_angle_alpha 90 _cell_angle_beta 90.757(2) _cell_angle_gamma 90 _cell_volume 2130.90(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6321 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 71.5670 _cell_measurement_theta_min 3.0390 _shelx_estimated_absorpt_T_max 0.978 _shelx_estimated_absorpt_T_min 0.946 _exptl_absorpt_coefficient_mu 0.560 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.76847 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.266 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 865 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.04 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0383 _diffrn_reflns_av_unetI/netI 0.0409 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.946 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -2 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 12832 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.946 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 71.679 _diffrn_reflns_theta_min 3.057 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.946 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w 143.00 178.00 1.00 1.00 -- 102.50 125.00 120.00 35 2 \w 93.00 118.00 1.00 1.00 -- 102.50 125.00 120.00 25 3 \w 103.00 128.00 1.00 1.00 -- 102.50 38.00 -68.00 25 4 \w 26.00 52.00 1.00 0.20 -- 43.34 38.00 -68.00 26 5 \w -38.00 26.00 1.00 0.20 -- 43.34 -19.00 0.00 64 6 \w -20.00 5.00 1.00 0.20 -- 43.34 -38.00 136.00 25 7 \w 35.00 67.00 1.00 1.00 -- 102.50 -77.00 30.00 32 8 \w 32.00 105.00 1.00 1.00 -- 102.50 -77.00-120.00 73 9 \w 29.00 94.00 1.00 1.00 -- 102.50 -77.00-150.00 65 10 \w -97.00 -59.00 1.00 1.00 -- -96.00 77.00-120.00 38 11 \w -70.00 -22.00 1.00 1.00 -- -96.00 61.00-120.00 48 12 \w -65.00 -26.00 1.00 1.00 -- -96.00 61.00 30.00 39 13 \w -50.00 -21.00 1.00 1.00 -- -96.00 45.00 30.00 29 14 \w -44.00 -19.00 1.00 1.00 -- -96.00 45.00 60.00 25 15 \w -41.00 34.00 1.00 0.20 -- -43.34 38.00 -68.00 75 16 \w -43.00 -17.00 1.00 1.00 -- -96.00 38.00 -68.00 26 17 \w -69.00 -30.00 1.00 1.00 -- -96.00 61.00 90.00 39 18 \w -48.00 -19.00 1.00 1.00 -- -96.00 45.00 120.00 29 19 \w -49.00 -19.00 1.00 1.00 -- -96.00 45.00 150.00 30 20 \w -122.00 -18.00 1.00 0.20 -- -43.34 -38.00 136.00 104 21 \w -173.00 -71.00 1.00 1.00 -- -96.00 -38.00 136.00 102 22 \w -118.00 -93.00 1.00 0.20 -- -43.34-125.00 -30.00 25 23 \w -120.00 -81.00 1.00 1.00 -- -96.00 -94.00-150.00 39 24 \w -171.00-126.00 1.00 1.00 -- -96.00 -94.00-150.00 45 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0501530000 _diffrn_orient_matrix_UB_12 0.1009577000 _diffrn_orient_matrix_UB_13 0.0491604000 _diffrn_orient_matrix_UB_21 0.0938220000 _diffrn_orient_matrix_UB_22 0.0694156000 _diffrn_orient_matrix_UB_23 0.0252084000 _diffrn_orient_matrix_UB_31 -0.0063640000 _diffrn_orient_matrix_UB_32 0.2254770000 _diffrn_orient_matrix_UB_33 -0.0297425000 _diffrn_oxdiff_digest_frames ; 017418376213189ad52fce726149aeaecd000357edd ; _diffrn_oxdiff_digest_hkl ; 015eff9563fe2f6fd9595eb785c7e1b70c1e49 ; _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3334 _reflns_number_total 3950 _reflns_odcompleteness_completeness 99.83 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 64.99 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 0.361 _refine_diff_density_min -0.216 _refine_diff_density_rms 0.045 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 285 _refine_ls_number_reflns 3950 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0510 _refine_ls_R_factor_gt 0.0428 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.8140P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1105 _refine_ls_wR_factor_ref 0.1167 _refine_special_details ; ? ; _olex2_refinement_description ; 1.a Aromatic/amide H refined with riding coordinates: C006(H006), C00A(H00A), C00C(H00C), C00F(H00F), C00H(H00H), C00I(H00I), C00K(H00K), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R) 1.b Idealised Me refined as rotating group: C00J(H00B,H00D,H00E), C00L(H00G,H00J,H00L), C00S(H00N,H00S,H00T), C00T(H00U, H00V,H00W), C00U(H00X,H00Y,H) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N001 N 0.66924(8) 0.89619(19) 0.69616(5) 0.0187(3) Uani 1 1 d . . . . . N002 N 0.86304(8) 0.2557(2) 0.73374(5) 0.0196(3) Uani 1 1 d . . . . . C003 C 0.72096(9) 0.7170(2) 0.67681(6) 0.0179(3) Uani 1 1 d . . . . . C004 C 0.76347(9) 0.5727(2) 0.71532(6) 0.0184(3) Uani 1 1 d . . . . . C005 C 0.87313(9) 0.3090(2) 0.78892(6) 0.0194(3) Uani 1 1 d . . . . . C006 C 0.73424(10) 0.6832(2) 0.62094(6) 0.0204(3) Uani 1 1 d . . . . . H006 H 0.7022 0.7740 0.5952 0.025 Uiso 1 1 calc R . . . . C007 C 0.82206(9) 0.4864(2) 0.81181(6) 0.0196(3) Uani 1 1 d . . . . . C008 C 0.82239(9) 0.4020(2) 0.69619(6) 0.0189(3) Uani 1 1 d . . . . . C009 C 0.63871(9) 0.9098(2) 0.74993(6) 0.0188(3) Uani 1 1 d . . . . . C00A C 0.84689(10) 0.5564(3) 0.86483(6) 0.0223(3) Uani 1 1 d . . . . . H00A H 0.8162 0.6814 0.8800 0.027 Uiso 1 1 calc R . . . . C00B C 0.66872(9) 0.7594(2) 0.79053(6) 0.0191(3) Uani 1 1 d . . . . . C00C C 0.57429(10) 1.0820(2) 0.76328(6) 0.0227(3) Uani 1 1 d . . . . . H00C H 0.5556 1.1861 0.7362 0.027 Uiso 1 1 calc R . . . . C00D C 0.62278(10) 0.7651(2) 0.84257(6) 0.0205(3) Uani 1 1 d . . . . . C00E C 0.79424(10) 0.5171(2) 0.60275(6) 0.0208(3) Uani 1 1 d . . . . . C00F C 0.83928(10) 0.3798(2) 0.64051(6) 0.0204(3) Uani 1 1 d . . . . . H00F H 0.8817 0.2704 0.6283 0.024 Uiso 1 1 calc R . . . . C00G C 0.56023(10) 0.9397(2) 0.85527(6) 0.0220(3) Uani 1 1 d . . . . . C00H C 0.93766(10) 0.1919(2) 0.82158(6) 0.0223(3) Uani 1 1 d . . . . . H00H H 0.9678 0.0641 0.8075 0.027 Uiso 1 1 calc R . . . . C00I C 0.63310(10) 0.5923(3) 0.88162(6) 0.0229(3) Uani 1 1 d . . . . . H00I H 0.6715 0.4685 0.8735 0.028 Uiso 1 1 calc R . . . . C00J C 0.64113(10) 1.0698(2) 0.65727(6) 0.0220(3) Uani 1 1 d . . . . . H00B H 0.6854 1.0753 0.6274 0.033 Uiso 1 1 calc GR . . . . H00D H 0.6399 1.2143 0.6758 0.033 Uiso 1 1 calc GR . . . . H00E H 0.5793 1.0357 0.6427 0.033 Uiso 1 1 calc GR . . . . C00K C 0.91421(10) 0.4497(3) 0.89556(6) 0.0247(3) Uani 1 1 d . . . . . H00K H 0.9309 0.5029 0.9308 0.030 Uiso 1 1 calc R . . . . C00L C 0.90915(10) 0.0570(2) 0.71318(6) 0.0228(3) Uani 1 1 d . . . . . H00G H 0.9738 0.0921 0.7053 0.034 Uiso 1 1 calc GR . . . . H00J H 0.8778 0.0065 0.6798 0.034 Uiso 1 1 calc GR . . . . H00L H 0.9068 -0.0612 0.7407 0.034 Uiso 1 1 calc GR . . . . C00M C 0.53959(10) 1.0983(3) 0.81427(6) 0.0241(3) Uani 1 1 d . . . . . H00M H 0.5002 1.2199 0.8226 0.029 Uiso 1 1 calc R . . . . C00N C 0.80830(11) 0.4842(3) 0.54137(6) 0.0239(3) Uani 1 1 d . . . . . C00O C 0.51676(10) 0.9455(3) 0.90664(6) 0.0260(3) Uani 1 1 d . . . . . H00O H 0.4770 1.0662 0.9152 0.031 Uiso 1 1 calc R . . . . C00P C 0.53112(11) 0.7803(3) 0.94411(6) 0.0274(3) Uani 1 1 d . . . . . H00P H 0.5025 0.7872 0.9787 0.033 Uiso 1 1 calc R . . . . C00Q C 0.58894(11) 0.5993(3) 0.93086(6) 0.0265(3) Uani 1 1 d . . . . . H00Q H 0.5974 0.4812 0.9562 0.032 Uiso 1 1 calc R . . . . C00R C 0.95708(10) 0.2626(3) 0.87386(6) 0.0248(3) Uani 1 1 d . . . . . H00R H 1.0006 0.1821 0.8955 0.030 Uiso 1 1 calc R . . . . C00S C 0.82880(12) 0.7061(3) 0.51326(7) 0.0311(4) Uani 1 1 d . . . . . H00N H 0.7756 0.8060 0.5170 0.047 Uiso 1 1 calc GR . . . . H00S H 0.8403 0.6797 0.4746 0.047 Uiso 1 1 calc GR . . . . H00T H 0.8835 0.7746 0.5302 0.047 Uiso 1 1 calc GR . . . . C00T C 0.88998(12) 0.3285(3) 0.52930(6) 0.0306(4) Uani 1 1 d . . . . . H00U H 0.9464 0.3880 0.5464 0.046 Uiso 1 1 calc GR . . . . H00V H 0.8983 0.3183 0.4898 0.046 Uiso 1 1 calc GR . . . . H00W H 0.8772 0.1800 0.5440 0.046 Uiso 1 1 calc GR . . . . C00U C 0.72053(12) 0.3819(3) 0.51633(7) 0.0354(4) Uani 1 1 d . . . . . H00X H 0.7087 0.2371 0.5333 0.053 Uiso 1 1 calc GR . . . . H00Y H 0.7288 0.3618 0.4771 0.053 Uiso 1 1 calc GR . . . . H H 0.6679 0.4813 0.5226 0.053 Uiso 1 1 calc GR . . . . B00V B 0.74867(11) 0.6034(3) 0.77548(7) 0.0188(3) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N001 0.0161(6) 0.0200(6) 0.0201(6) 0.0019(5) -0.0004(4) 0.0010(5) N002 0.0166(6) 0.0197(6) 0.0225(6) -0.0005(5) 0.0023(5) 0.0021(4) C003 0.0134(6) 0.0189(7) 0.0216(7) -0.0009(5) 0.0005(5) -0.0027(5) C004 0.0129(6) 0.0195(7) 0.0229(7) 0.0000(6) 0.0005(5) -0.0020(5) C005 0.0143(6) 0.0219(7) 0.0220(7) 0.0018(6) 0.0026(5) -0.0026(5) C006 0.0182(7) 0.0229(7) 0.0202(7) 0.0020(6) -0.0016(5) -0.0030(6) C007 0.0159(7) 0.0227(7) 0.0203(7) 0.0020(6) 0.0025(5) -0.0009(5) C008 0.0132(6) 0.0203(7) 0.0231(7) -0.0003(6) 0.0003(5) -0.0031(5) C009 0.0142(6) 0.0207(7) 0.0216(7) -0.0017(6) -0.0004(5) -0.0019(5) C00A 0.0200(7) 0.0264(7) 0.0204(7) 0.0003(6) 0.0027(5) 0.0010(6) C00B 0.0164(7) 0.0207(7) 0.0203(7) -0.0022(6) -0.0014(5) -0.0017(5) C00C 0.0196(7) 0.0223(7) 0.0261(8) 0.0004(6) -0.0021(6) 0.0021(6) C00D 0.0158(7) 0.0239(7) 0.0217(7) -0.0036(6) -0.0010(5) -0.0026(5) C00E 0.0182(7) 0.0236(7) 0.0208(7) -0.0024(6) 0.0026(5) -0.0072(6) C00F 0.0164(7) 0.0212(7) 0.0236(7) -0.0027(6) 0.0031(5) -0.0019(5) C00G 0.0166(7) 0.0255(7) 0.0237(7) -0.0051(6) -0.0007(5) -0.0002(6) C00H 0.0184(7) 0.0216(7) 0.0272(8) 0.0032(6) 0.0040(6) 0.0020(6) C00I 0.0179(7) 0.0272(8) 0.0238(7) -0.0010(6) 0.0026(6) 0.0025(6) C00J 0.0196(7) 0.0220(7) 0.0245(7) 0.0041(6) -0.0004(6) -0.0010(6) C00K 0.0230(7) 0.0312(8) 0.0198(7) 0.0024(6) -0.0001(6) 0.0006(6) C00L 0.0209(7) 0.0208(7) 0.0267(8) -0.0025(6) 0.0031(6) 0.0016(6) C00M 0.0196(7) 0.0243(7) 0.0284(8) -0.0050(6) -0.0007(6) 0.0060(6) C00N 0.0265(8) 0.0264(8) 0.0188(7) -0.0009(6) 0.0031(6) -0.0044(6) C00O 0.0196(7) 0.0304(8) 0.0279(8) -0.0083(6) 0.0021(6) 0.0037(6) C00P 0.0220(7) 0.0385(9) 0.0217(7) -0.0043(7) 0.0054(6) 0.0007(6) C00Q 0.0235(8) 0.0326(8) 0.0235(8) 0.0027(6) 0.0028(6) 0.0006(6) C00R 0.0207(7) 0.0290(8) 0.0248(8) 0.0080(6) 0.0002(6) 0.0023(6) C00S 0.0366(9) 0.0316(8) 0.0250(8) 0.0011(7) 0.0052(7) -0.0016(7) C00T 0.0365(9) 0.0331(8) 0.0225(8) -0.0033(7) 0.0059(6) 0.0006(7) C00U 0.0339(9) 0.0484(10) 0.0237(8) -0.0028(7) -0.0017(7) -0.0119(8) B00V 0.0153(7) 0.0193(7) 0.0219(8) 0.0008(6) 0.0004(6) -0.0025(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N001 C003 1.3971(18) . ? N001 C009 1.4002(18) . ? N001 C00J 1.4672(18) . ? N002 C005 1.3981(19) . ? N002 C008 1.3975(19) . ? N002 C00L 1.4600(18) . ? C003 C004 1.417(2) . ? C003 C006 1.403(2) . ? C004 C008 1.416(2) . ? C004 B00V 1.507(2) . ? C005 C007 1.417(2) . ? C005 C00H 1.410(2) . ? C006 H006 0.9500 . ? C006 C00E 1.399(2) . ? C007 C00A 1.410(2) . ? C007 B00V 1.546(2) . ? C008 C00F 1.399(2) . ? C009 C00B 1.409(2) . ? C009 C00C 1.432(2) . ? C00A H00A 0.9500 . ? C00A C00K 1.381(2) . ? C00B C00D 1.448(2) . ? C00B B00V 1.536(2) . ? C00C H00C 0.9500 . ? C00C C00M 1.358(2) . ? C00D C00G 1.422(2) . ? C00D C00I 1.419(2) . ? C00E C00F 1.395(2) . ? C00E C00N 1.537(2) . ? C00F H00F 0.9500 . ? C00G C00M 1.414(2) . ? C00G C00O 1.417(2) . ? C00H H00H 0.9500 . ? C00H C00R 1.377(2) . ? C00I H00I 0.9500 . ? C00I C00Q 1.375(2) . ? C00J H00B 0.9800 . ? C00J H00D 0.9800 . ? C00J H00E 0.9800 . ? C00K H00K 0.9500 . ? C00K C00R 1.392(2) . ? C00L H00G 0.9800 . ? C00L H00J 0.9800 . ? C00L H00L 0.9800 . ? C00M H00M 0.9500 . ? C00N C00S 1.531(2) . ? C00N C00T 1.538(2) . ? C00N C00U 1.531(2) . ? C00O H00O 0.9500 . ? C00O C00P 1.367(2) . ? C00P H00P 0.9500 . ? C00P C00Q 1.411(2) . ? C00Q H00Q 0.9500 . ? C00R H00R 0.9500 . ? C00S H00N 0.9800 . ? C00S H00S 0.9800 . ? C00S H00T 0.9800 . ? C00T H00U 0.9800 . ? C00T H00V 0.9800 . ? C00T H00W 0.9800 . ? C00U H00X 0.9800 . ? C00U H00Y 0.9800 . ? C00U H 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 C003 N001 C009 122.85(12) . . ? C003 N001 C00J 118.06(12) . . ? C009 N001 C00J 118.97(12) . . ? C005 N002 C00L 118.69(12) . . ? C008 N002 C005 122.23(12) . . ? C008 N002 C00L 118.38(12) . . ? N001 C003 C004 118.24(12) . . ? N001 C003 C006 121.65(13) . . ? C006 C003 C004 120.06(13) . . ? C003 C004 B00V 120.90(13) . . ? C008 C004 C003 118.57(13) . . ? C008 C004 B00V 120.51(13) . . ? N002 C005 C007 120.56(12) . . ? N002 C005 C00H 119.81(13) . . ? C00H C005 C007 119.57(13) . . ? C003 C006 H006 119.7 . . ? C00E C006 C003 120.58(13) . . ? C00E C006 H006 119.7 . . ? C005 C007 B00V 118.02(13) . . ? C00A C007 C005 117.56(13) . . ? C00A C007 B00V 124.20(13) . . ? N002 C008 C004 119.02(13) . . ? N002 C008 C00F 120.52(13) . . ? C00F C008 C004 120.46(13) . . ? N001 C009 C00B 122.12(12) . . ? N001 C009 C00C 118.17(13) . . ? C00B C009 C00C 119.71(13) . . ? C007 C00A H00A 118.8 . . ? C00K C00A C007 122.37(14) . . ? C00K C00A H00A 118.8 . . ? C009 C00B C00D 117.94(13) . . ? C009 C00B B00V 116.48(13) . . ? C00D C00B B00V 125.58(13) . . ? C009 C00C H00C 119.6 . . ? C00M C00C C009 120.81(14) . . ? C00M C00C H00C 119.6 . . ? C00G C00D C00B 120.74(13) . . ? C00I C00D C00B 122.25(13) . . ? C00I C00D C00G 116.89(13) . . ? C006 C00E C00N 119.69(13) . . ? C00F C00E C006 119.67(13) . . ? C00F C00E C00N 120.63(13) . . ? C008 C00F H00F 119.8 . . ? C00E C00F C008 120.48(13) . . ? C00E C00F H00F 119.8 . . ? C00M C00G C00D 117.96(13) . . ? C00M C00G C00O 121.69(13) . . ? C00O C00G C00D 120.26(14) . . ? C005 C00H H00H 119.9 . . ? C00R C00H C005 120.13(14) . . ? C00R C00H H00H 119.9 . . ? C00D C00I H00I 119.1 . . ? C00Q C00I C00D 121.72(14) . . ? C00Q C00I H00I 119.1 . . ? N001 C00J H00B 109.5 . . ? N001 C00J H00D 109.5 . . ? N001 C00J H00E 109.5 . . ? H00B C00J H00D 109.5 . . ? H00B C00J H00E 109.5 . . ? H00D C00J H00E 109.5 . . ? C00A C00K H00K 120.7 . . ? C00A C00K C00R 118.63(14) . . ? C00R C00K H00K 120.7 . . ? N002 C00L H00G 109.5 . . ? N002 C00L H00J 109.5 . . ? N002 C00L H00L 109.5 . . ? H00G C00L H00J 109.5 . . ? H00G C00L H00L 109.5 . . ? H00J C00L H00L 109.5 . . ? C00C C00M C00G 122.04(13) . . ? C00C C00M H00M 119.0 . . ? C00G C00M H00M 119.0 . . ? C00E C00N C00T 112.27(13) . . ? C00S C00N C00E 111.07(12) . . ? C00S C00N C00T 106.75(13) . . ? C00U C00N C00E 109.02(12) . . ? C00U C00N C00S 109.40(13) . . ? C00U C00N C00T 108.25(13) . . ? C00G C00O H00O 119.5 . . ? C00P C00O C00G 121.09(14) . . ? C00P C00O H00O 119.5 . . ? C00O C00P H00P 120.4 . . ? C00O C00P C00Q 119.23(14) . . ? C00Q C00P H00P 120.4 . . ? C00I C00Q C00P 120.63(15) . . ? C00I C00Q H00Q 119.7 . . ? C00P C00Q H00Q 119.7 . . ? C00H C00R C00K 121.25(14) . . ? C00H C00R H00R 119.4 . . ? C00K C00R H00R 119.4 . . ? C00N C00S H00N 109.5 . . ? C00N C00S H00S 109.5 . . ? C00N C00S H00T 109.5 . . ? H00N C00S H00S 109.5 . . ? H00N C00S H00T 109.5 . . ? H00S C00S H00T 109.5 . . ? C00N C00T H00U 109.5 . . ? C00N C00T H00V 109.5 . . ? C00N C00T H00W 109.5 . . ? H00U C00T H00V 109.5 . . ? H00U C00T H00W 109.5 . . ? H00V C00T H00W 109.5 . . ? C00N C00U H00X 109.5 . . ? C00N C00U H00Y 109.5 . . ? C00N C00U H 109.5 . . ? H00X C00U H00Y 109.5 . . ? H00X C00U H 109.5 . . ? H00Y C00U H 109.5 . . ? C004 B00V C007 113.89(13) . . ? C004 B00V C00B 115.31(13) . . ? C00B B00V C007 130.60(13) . . ? loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma 0 0 -2 4888.85 217.6 0 0 -3 0.78 0.8 0 0 -4 1.64 1.06 0 0 -5 0.56 1.22 0 0 -6 577.45 27.52 0 0 -7 -0.27 1.69 0 0 -8 121.36 7.75 0 0 -9 0.72 2.04 0 0 10 329.42 17.75 0 0 -10 343.01 18.18 0 0 11 0.83 1.51 0 0 -11 -0.46 2.01 0 0 12 929.15 45.04 0 0 13 -0.52 1.83 0 0 14 41.82 5.09 0 0 15 0.63 2.21 0 0 15 2.34 2.75 0 0 16 15.57 3.64 0 0 16 18.96 4.71 0 0 17 0.73 1.86 0 0 17 1.89 2.9 0 0 -18 44.74 3.3 0 0 18 52.21 7.69 0 0 -19 -0.66 1.27 0 0 19 1.1 3.12 0 0 -20 0.17 1.36 0 0 20 -4.69 5.4 0 0 -21 0.55 1.28 0 0 21 1.23 3.48 0 0 -22 6.37 1.69 0 0 -23 0.19 1.43 0 0 -24 52.22 3.83 0 0 -25 0.18 1.36 0 0 -26 22.09 2.09 0 0 -26 21.2 2.33 0 0 -27 0.65 1.22 0 0 -27 1.05 1.18 0 0 -28 4.43 1.27 0 0 -28 4.43 1.26 0 0 -29 0.12 0.89 0 0 -29 0.21 0.87 0 0 -30 17.52 1.55 0 1 0 0.1 0.71 0 1 -1 503.4 23.71 0 1 1 511.24 24.18 0 -1 1 532.98 23.43 0 1 2 132.27 6.63 0 1 2 132.63 7.08 0 1 -2 131.79 6.4 0 -1 -2 125.83 6.37 0 1 3 845.03 37.1 0 -1 -3 817.11 37.22 0 1 -3 786.2 37.2 0 1 4 628.67 28.19 0 1 -4 606.93 28.7 0 -1 -4 611.27 28.72 0 1 5 100.3 5.2 0 1 -5 102.27 6.07 0 -1 -5 106.21 6.1 0 1 6 158.46 7.58 0 1 -6 155.08 8.79 0 -1 -6 150.59 8.75 0 1 7 111.07 5.4 0 1 7 116.88 7.48 0 1 -7 105.31 6.9 0 -1 -7 95.7 6.72 0 1 8 196.88 9.29 0 1 8 203.95 11.77 0 1 -8 198.86 11.29 0 -1 -8 197.14 11.3 0 1 9 0.43 1.66 0 -1 9 0.63 1.02 0 1 -9 0.74 1.81 0 -1 -9 0.73 1.59 0 -1 10 262.66 12.73 0 1 10 221.47 14.02 0 -1 -10 227.91 13.67 0 1 -10 230.18 13.73 0 1 11 10.75 3.06 0 -1 11 13.27 2.11 0 1 12 1499.06 70.78 0 -1 12 1474.8 68.48 0 1 13 -0.64 2.56 0 -1 13 -1.28 2.32 0 1 13 -0.65 2.23 0 1 14 176.43 12.16 0 -1 14 153.01 11.74 0 1 14 145.12 11.56 0 1 15 274.48 17.73 0 1 15 271.21 17.77 0 -1 15 260.57 17.66 0 1 16 15.61 4.67 0 -1 16 21.61 5.05 0 1 16 32.81 5.37 0 -1 17 50.88 7.17 0 1 17 36 6.34 0 1 17 41.59 6.31 0 1 18 193.24 15.62 0 -1 18 186.69 15.56 0 1 18 182.98 14.78 0 1 -18 196.32 9.97 0 1 19 14.15 4.5 0 1 -19 23.09 2.41 0 -1 19 21.86 5.67 0 1 19 16.55 5.24 0 1 20 2.1 2.97 0 -1 20 -3.47 5.49 0 1 20 -7.01 6.23 0 -1 -20 1.78 1.29 0 1 -20 0.37 1.6 0 -1 21 127.63 13.3 0 1 21 117.18 12.87 0 -1 -21 130.94 7.29 0 1 -21 141.3 7.63 0 1 -22 29.2 2.89 0 -1 -22 29.58 2.63 0 -1 -23 2.03 1.28 0 1 -23 3.81 1.75 0 -1 -24 56.11 3.98 0 1 -24 65.87 4.41 0 1 -25 15.32 2.17 0 -1 -25 15.19 1.92 0 1 26 1.07 1.08 0 1 -26 3.13 1.47 0 -1 -26 1.57 1.09 0 1 -26 2.67 1.32 0 1 -27 7.47 1.64 0 -1 -27 5.14 1.24 0 1 -27 6.11 1.33 0 1 -28 14.54 1.69 0 -1 -28 9.58 1.35 0 1 -28 12.62 1.51 0 -1 -28 13.31 1.65 0 1 -29 6.64 1.22 0 -1 -29 8.07 1.19 0 2 0 78.46 4.96 0 2 1 163.52 9.11 0 2 -1 165.75 8.64 0 2 -2 39.39 2.79 0 2 2 40.37 3.56 0 2 3 12.67 1.31 0 -2 3 14.36 1.36 0 2 3 13.36 1.23 0 -2 3 14.86 1.3 0 2 4 427.92 21.28 0 -2 4 431.81 19.6 0 2 4 396.12 19.43 0 2 5 110.58 7.67 0 -2 5 115.78 6.45 0 2 5 108.39 6.3 0 2 6 412.17 22.07 0 -2 6 430.18 20.73 0 2 6 419.74 20.56 0 2 7 110.62 8.32 0 -2 7 120.08 7.44 0 2 7 119.74 7.37 0 -2 8 2.73 1.52 0 2 8 1.31 1.19 0 -2 9 57.83 5.01 0 2 9 44.3 4.6 0 2 10 59.78 5.74 0 -2 10 77.46 6.26 0 2 10 65.44 6.62 0 2 11 50 5.94 0 2 11 58.56 5.65 0 -2 11 53.84 5.51 0 2 12 7.46 2.71 0 2 12 3.95 2.22 0 -2 12 2.88 2.21 0 2 -13 15.07 1.69 0 2 13 13.71 3.77 0 2 13 16.45 3.72 0 -2 13 13.45 3.44 0 2 -14 7.52 1.4 0 2 14 4.35 2.69 0 -2 14 7.1 3.04 0 2 14 6.34 3.08 0 2 -15 18.09 2.06 0 2 15 21.53 4.59 0 2 15 14.79 3.96 0 -2 15 15.6 4.13 0 2 -16 25.3 2.45 0 2 -16 25.52 2.4 0 2 16 16.99 4.39 0 2 16 15.32 4.42 0 -2 16 22.9 5.13 0 2 -17 58.77 3.94 0 2 17 48.9 6.91 0 -2 17 48.53 6.95 0 2 -17 53.97 3.84 0 2 17 68.86 8.31 0 2 18 96.07 10.08 0 -2 18 93.01 10.02 0 2 18 97.87 5.89 0 2 -18 110.78 6.1 0 2 18 93.46 10.5 0 2 -18 98.39 5.88 0 2 19 648.59 38.47 0 -2 19 641.4 38.19 0 2 19 640.55 38.27 0 2 19 675.66 32.15 0 2 -19 741.11 32.35 0 2 19 711.28 39.55 0 2 -19 679.76 32.17 0 2 20 191.16 17.41 0 -2 20 213.56 17.89 0 2 20 234.8 18.54 0 -2 20 200.74 17.75 0 2 20 235.36 12.37 0 2 -20 258.23 12.52 0 2 -20 267.89 12.6 0 2 21 137.9 8.36 0 2 -21 161.39 8.35 0 2 -21 162.95 8.63 0 2 -21 167.53 8.66 0 2 22 20.16 2.29 0 2 -22 18.86 2.09 0 2 -22 21.7 2.52 0 2 -22 24.68 2.56 0 2 23 1.21 1.01 0 2 -23 0.99 1.35 0 2 -23 0.98 1.41 0 2 -24 54.25 3.85 0 2 -24 52.75 3.91 0 2 -24 51.85 3.88 0 2 -25 1.38 1.39 0 2 -25 0.88 1.25 0 2 -25 1.57 1.42 0 2 -26 17.48 2 0 2 -26 21.3 2.13 0 2 -26 16.54 2.03 0 2 -27 6.29 1.33 0 2 -27 6.27 1.29 0 2 -27 5.09 1.31 0 2 -28 64.88 3.65 0 2 -28 60.08 3.58 0 -2 -28 56.72 3.41 0 2 -28 59.38 3.64 0 3 0 -0.61 1.32 0 3 1 322.55 16.63 0 3 -1 303.05 15.84 0 3 2 603.52 29.95 0 3 3 111.97 7.95 0 3 4 34.03 4.36 0 3 5 264.65 15.71 0 3 6 736.01 37.27 0 3 7 336.01 19.63 0 3 8 353.17 20.84 0 3 9 61.43 6.84 0 3 9 53.87 3.17 0 3 10 29.26 2.12 0 3 -10 28.69 2.09 0 3 10 22.71 4.66 0 3 11 34.4 2.47 0 3 -11 41.57 2.54 0 3 11 36.74 6.01 0 3 -11 34.05 2.82 0 3 12 -0.94 2.53 0 3 12 -0.09 1.18 0 3 -12 1.81 1.19 0 3 -12 0.97 1.04 0 3 13 8.54 1.42 0 3 -13 13.51 1.83 0 3 -13 10.86 1.7 0 3 -14 7.36 1.52 0 3 -14 5.2 1.41 0 3 -15 14.79 2.04 0 3 -15 13.31 1.96 0 3 -16 242.26 12.13 0 3 -16 239.43 12.04 0 3 -17 53.88 4.01 0 3 -17 59.87 4.08 0 3 17 49.37 8.15 0 3 -18 33.05 3.04 0 3 -18 36.89 3.11 0 3 -19 132.07 7.53 0 3 -19 127.51 7.52 0 3 -19 146.6 7.77 0 3 -20 5.51 1.63 0 3 -20 5.72 1.57 0 3 -21 2.67 1.32 0 3 -21 1.48 1.37 0 3 21 3.09 1.29 0 3 -22 112.68 6.32 0 3 -22 99.28 6.18 0 3 22 112.93 5.94 0 3 -23 5.7 1.46 0 3 -23 4.78 1.45 0 3 -24 91.99 5.1 0 3 -24 80.53 5 0 3 -25 30.24 2.54 0 3 -25 30.42 2.36 0 3 -25 24.31 2.31 0 3 -26 1.45 1.05 0 3 -26 0.74 1.02 0 3 -27 -0.3 0.79 0 4 0 42.08 2.88 0 4 0 53.56 3.02 0 4 -1 44.87 2.96 0 4 1 48.46 3.01 0 4 -1 49.47 2.92 0 4 1 46.99 2.89 0 4 -1 41.85 3.06 0 4 -2 12.88 1.65 0 4 -2 12.15 1.52 0 4 -2 12.9 1.34 0 4 -2 17.93 1.59 0 4 2 13.69 1.54 0 4 2 12.7 1.58 0 4 -2 14.09 1.55 0 4 -3 52.07 3.22 0 4 -3 57.1 3.36 0 4 -3 58.04 3.34 0 4 3 51.78 5.72 0 4 -3 55 3.44 0 4 -4 48.7 3.01 0 4 4 48.75 5.6 0 4 -4 46.62 3.08 0 4 -4 47.13 2.86 0 4 -5 86.07 4.7 0 4 5 78.43 7.78 0 4 -5 92.46 4.87 0 4 -5 79.21 4.51 0 4 5 92.32 4.86 0 4 6 -0.11 1.38 0 4 -6 -0.22 1.14 0 4 -6 -0.4 1.15 0 4 6 -0.72 2.04 0 4 7 1.61 1.37 0 4 -7 1.12 1.24 0 4 -7 1.63 1.2 0 4 7 2.35 2.59 0 4 8 3.39 2.17 0 4 -8 1.15 1.17 0 4 -8 0.47 1.22 0 4 8 2.47 1.37 0 4 -9 11.48 1.88 0 4 9 14.21 1.81 0 4 10 7.86 3.26 0 4 -10 5.57 1.6 0 4 10 4.65 1.44 0 4 11 -1.05 2.69 0 4 -11 0.57 1.29 0 4 11 -0.25 1.29 0 4 12 -3.33 3.29 0 4 12 0.25 1.39 0 4 -12 -0.98 1.45 0 4 -12 0.19 1.1 0 4 13 375.83 16.57 0 4 -13 348.37 17.09 0 4 -13 323.63 16.93 0 4 14 45.22 2.97 0 4 14 36.34 6.95 0 4 -14 33.88 3.21 0 4 -14 46.17 3.54 0 4 -15 191.14 10.61 0 4 15 202.62 10.1 0 4 -16 44.2 3.42 0 4 -16 47.47 3.57 0 4 -16 46.94 3.72 0 4 -17 124.2 6.6 0 4 -17 121.34 6.7 0 4 -18 116.59 6.74 0 4 -18 114.58 6.62 0 4 18 118.98 6.54 0 4 -19 65.19 4.36 0 4 19 63.38 4.13 0 4 20 2.65 1.41 0 4 -20 2.95 1.48 0 4 21 3.38 1.29 0 4 -21 1.76 1.23 0 4 22 26.07 2.14 0 4 -22 26.12 2.37 0 4 23 60.77 3.59 0 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4 1 35.93 2.6 1 4 -1 34.32 2.36 1 4 -1 38.47 2.44 -1 4 1 36.44 2.55 -1 4 1 33.63 2.45 1 4 -1 35.52 2.6 1 4 0 172.84 8.81 -1 4 0 175.2 8.68 -1 4 0 174.85 8.87 1 4 0 168.9 8.55 -1 4 0 191.38 8.69 1 4 0 178.54 8.63 -1 4 0 169.55 8.6 -1 4 0 176.24 8.75 -1 4 -1 47.17 3.15 -1 4 -1 49.39 3.24 -1 4 -1 43.55 2.98 1 4 1 50.22 3.07 -1 4 -1 56.23 3.12 -1 4 -1 46.38 2.96 -1 4 -1 46.81 3.11 -1 4 -2 141.99 6.99 -1 4 -2 132.84 7.12 -1 4 -2 142.97 6.88 1 4 2 131.85 6.9 -1 4 -2 135.12 7.01 1 4 2 125.06 9.63 -1 4 -2 135.65 6.96 -1 4 -3 53.23 3.36 -1 4 -3 58.52 3.64 -1 4 -3 54.57 3.36 -1 4 -3 56.93 3.3 -1 4 -3 58.36 3.52 1 4 3 49.92 5.82 -1 4 -3 55.09 3.4 -1 4 -4 260.36 12.86 -1 4 -4 267.62 13.09 -1 4 -4 267.13 12.8 -1 4 -4 272.75 12.68 -1 4 -4 277.23 12.8 1 4 4 246.7 16.41 -1 4 -4 269.92 12.89 -1 4 -5 23.4 2.15 -1 4 -5 26.47 2.35 -1 4 -5 27.76 2.19 1 4 5 28.92 2.32 -1 4 -5 26.75 2.06 -1 4 -5 28.92 2.21 1 4 5 31.64 4.71 1 4 6 74.64 4.5 -1 4 -6 83.13 4.78 -1 4 -6 84.64 4.5 1 4 6 68.5 7.59 -1 4 -6 76.59 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46.71 3.23 -1 6 8 54.28 3.4 -1 6 7 1.52 1.08 -1 6 7 2.67 1.27 -1 6 7 0.26 1.18 -1 6 7 0.57 1.25 1 6 -6 131.19 6.49 -1 6 6 120.78 6.36 -1 6 6 122.91 6.58 -1 6 6 120.51 6.65 1 6 -5 32.82 2.43 -1 6 5 32.76 2.36 -1 6 5 25.06 2.36 -1 6 5 30.24 2.56 1 6 -4 112 5.66 -1 6 4 112.43 5.63 -1 6 4 106.89 5.81 1 6 -3 54.99 3.35 -1 6 3 51.59 3.31 -1 6 3 50.88 3.33 1 6 -3 42.43 3.12 -1 6 3 53.8 3.48 1 6 -3 62.64 3.58 1 6 -2 25.83 2.32 -1 6 2 32.4 2.46 1 6 -2 33.22 2.43 -1 6 2 30.65 2.53 1 6 -2 32.19 2.6 1 6 -1 263.84 12.61 -1 6 1 265.67 12.64 1 6 -1 263.23 12.55 -1 6 1 251.39 12.74 1 6 -1 271.94 12.85 1 6 0 214.49 10.86 1 6 0 232.45 10.82 -1 6 0 224.04 10.9 -1 6 0 223.78 10.99 1 6 0 222.44 11.08 1 6 1 42.56 3.01 1 6 1 42.94 2.79 -1 6 -1 39.84 2.89 -1 6 -1 41.32 2.94 1 6 1 37.46 2.97 1 6 2 5.24 1.37 -1 6 -2 2.89 1.28 1 6 2 3.12 1.13 -1 6 -2 2.43 1.15 1 6 2 0.56 1.21 1 6 3 235.3 11.48 1 6 3 229.89 11.21 -1 6 -3 235.66 11.38 1 6 3 229.07 11.58 -1 6 -3 244.64 11.44 1 6 4 152.72 7.89 -1 6 -4 159.17 7.79 1 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7.1 1.54 2 4 -7 6.9 1.44 -2 4 7 11.65 3.59 -2 4 7 10.17 1.57 -2 4 7 6.31 1.57 -2 4 6 78.99 4.7 2 4 -6 70.49 4.9 2 4 -6 86.25 4.6 -2 4 6 87.14 4.8 -2 4 6 91.83 4.91 2 4 -6 87.68 4.83 -2 4 6 82.24 8.01 -2 4 5 38.46 2.78 2 4 -5 30.41 2.82 -2 4 5 44.07 2.85 2 4 -5 38.42 2.54 -2 4 5 43.81 2.94 2 4 -5 41.77 2.88 2 4 -5 43.71 2.7 -2 4 5 36.18 5.02 -2 4 4 2.19 1.13 2 4 -4 1.56 1.32 2 4 -4 2.12 1.08 -2 4 4 -1.13 1.6 -2 4 4 1.25 0.93 2 4 -4 0.17 0.96 -2 4 4 0.72 1.13 -2 4 3 12.33 1.54 2 4 -3 8.72 1.53 -2 4 3 9.62 1.32 2 4 -3 8.38 1.27 2 4 -3 8.98 1.13 2 4 -3 7.8 1.25 -2 4 3 9.44 1.44 -2 4 2 16.56 1.71 -2 4 2 21.88 2.01 2 4 -2 17.74 1.64 2 4 -2 19.11 1.56 2 4 -2 17.35 1.72 -2 4 2 22.04 1.93 -2 4 2 17.8 1.85 2 4 -2 17.76 1.92 2 4 -1 25.95 2.29 -2 4 1 27.6 2.24 -2 4 1 28.49 2.37 2 4 -1 31.09 2.06 2 4 -1 28.67 2.2 -2 4 1 27.98 2.21 -2 4 1 28.72 2.35 -2 4 1 27.73 2.23 2 4 -1 28.56 2.08 -2 4 0 1.71 1.01 2 4 0 2.19 0.96 -2 4 0 1.83 0.93 2 4 0 2.67 0.91 -2 4 0 1.78 1.16 2 4 0 1.78 1.12 -2 4 0 1.54 0.93 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6.71 1.57 2 4 9 6.8 1.5 2 4 9 6.64 3.26 -2 4 -9 8.16 1.6 -2 4 -9 7.67 1.46 -2 4 -10 4.6 1.54 2 4 10 4.2 1.51 -2 4 -10 4.18 1.46 -2 4 -10 5.35 1.41 -2 4 -11 16.56 2.08 -2 4 -11 17.02 2.22 2 4 11 14.88 4.22 -2 4 -11 16.9 2.02 2 4 11 16.52 2.02 -2 4 -11 16.26 2.15 2 4 12 58.49 3.73 2 4 12 47.96 7.57 -2 4 -12 67.81 3.7 -2 4 -12 51.14 3.94 -2 4 -12 52.74 4.06 -2 4 -12 54.48 4.07 2 4 13 34.15 2.67 2 4 13 40.65 6.82 -2 4 -13 32.03 3.02 -2 4 -13 32.5 2.97 -2 4 -13 32.93 2.89 2 4 14 306.94 14.11 -2 4 -14 295.3 14.58 -2 4 -14 268.85 14.67 -2 4 -14 296.02 14.67 2 4 15 5.29 1.34 -2 4 -15 7.44 1.56 -2 4 -15 4.34 1.53 -2 4 -16 7.76 1.48 -2 4 -16 8.23 1.66 -2 4 -16 9.46 1.77 -2 4 -17 1.33 1.03 -2 4 -17 -0.18 1.21 -2 4 -17 1.04 1.28 -2 4 -18 65.25 4.56 -2 4 -18 72.12 4.53 -2 4 -19 49.55 3.6 -2 4 -19 46.69 3.51 -2 4 -20 21.76 2.22 -2 4 -20 20.81 2.27 -2 4 -21 26.56 2.35 -2 4 -21 24.64 2.31 2 4 21 24.98 2.25 2 4 22 0.43 1.07 -2 4 -22 1.17 1.15 2 4 23 0.71 0.92 -2 4 -23 -0.34 0.91 -2 4 -24 -0.1 0.85 -2 5 21 8.49 1.15 -2 5 20 10.42 1.38 -2 5 19 44.15 2.93 -2 5 18 2.45 1.19 -2 5 17 7.43 1.56 2 5 -17 6.84 1.46 -2 5 16 0.44 1.36 2 5 -16 0.17 1.26 -2 5 15 1.38 1.51 2 5 -15 -0.36 1.2 -2 5 14 16.83 2.11 2 5 -14 8.04 1.64 -2 5 13 20 2.42 2 5 -13 25.02 2.61 2 5 -12 0.99 1.37 2 5 -11 31.51 2.91 2 5 -10 0.39 1.3 -2 5 10 0.49 1.45 -2 5 10 2.28 1.55 -2 5 9 31.83 2.68 -2 5 9 27.34 2.63 2 5 -9 24.53 2.56 -2 5 8 8.88 1.8 2 5 -8 9.98 1.81 -2 5 8 11.14 1.96 -2 5 7 -0.31 1.44 2 5 -7 0.58 1.26 -2 5 7 0.57 1.41 -2 5 6 5.3 1.51 -2 5 6 7.29 1.78 2 5 -6 4.59 1.42 2 5 -5 26.5 2.24 -2 5 5 21.55 1.98 2 5 -5 24.09 2.02 -2 5 5 25.12 2.42 -2 5 5 20.79 2.33 2 5 -5 27.43 2.48 2 5 -4 2.8 1.45 2 5 -4 2.46 1.3 -2 5 4 0.52 0.77 2 5 -4 0.1 1.08 -2 5 4 0.47 1.3 -2 5 4 -0.14 1.06 -2 5 4 -0.57 1.41 2 5 -3 34.81 2.87 2 5 -3 33.4 2.54 -2 5 3 32.96 2.51 2 5 -3 32.48 2.54 -2 5 3 34.44 2.81 -2 5 3 43.16 2.89 -2 5 3 39.54 2.98 -2 5 3 31.26 2.63 2 5 -2 23.52 2.31 -2 5 2 19.7 2.14 2 5 -2 20.8 1.91 -2 5 2 19.57 1.9 2 5 -2 23.78 2.01 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4.98 2 5 5 89.17 5.28 -2 5 -5 88.07 4.91 -2 5 -6 97.2 5.42 2 5 6 79.12 5.2 2 5 6 85.83 5.12 -2 5 -7 2.19 1.24 2 5 7 2.02 1.57 2 5 7 3.52 1.52 -2 5 -8 0.37 1.13 2 5 8 0.28 1.51 -2 5 -8 1.1 1.05 2 5 9 36.2 2.89 -2 5 -9 34.15 2.88 -2 5 -9 36.39 3.01 2 5 10 63 4.1 -2 5 -10 71.94 4.11 -2 5 -10 58.09 4.23 -2 5 -10 63.84 4.21 2 5 11 97.37 5.38 -2 5 -11 84.63 5.43 -2 5 -11 87.49 5.53 -2 5 -11 104.6 5.37 2 5 12 4.04 1.48 2 5 13 -0.25 1.37 2 5 14 29.58 2.45 2 5 15 116.85 6.14 2 5 16 9.75 1.78 2 5 16 11.31 1.47 2 5 17 103.51 5.88 2 5 17 116.19 6.04 2 5 18 65.98 3.98 2 5 18 70.36 4.09 2 5 19 118.26 6.08 2 5 19 120.88 6.23 2 5 20 4.2 1.08 2 5 20 3.9 0.9 2 5 21 0.39 0.77 -2 6 17 42.55 2.6 -2 6 16 16.79 1.62 -2 6 14 14.23 1.6 -2 6 13 5.59 1.27 -2 6 12 21.65 2.04 -2 6 12 21.54 2.08 -2 6 11 2.82 1.22 -2 6 11 1.6 1.28 -2 6 10 8.93 1.53 -2 6 10 6.93 1.51 -2 6 10 7.54 1.22 -2 6 9 81.13 4.64 -2 6 9 81.21 4.7 -2 6 9 76.36 4.35 -2 6 8 144.61 7.45 -2 6 8 147.71 7.53 -2 6 8 137.34 7.18 -2 6 7 3.67 1.26 -2 6 7 4.64 1.45 -2 6 7 4.73 1.28 -2 6 6 76.42 4.55 -2 6 6 75.74 4.55 -2 6 6 79.83 4.4 -2 6 5 19.04 2.01 -2 6 5 19.67 2.04 -2 6 5 16.9 1.87 -2 6 4 1.84 1.21 -2 6 4 2.11 1.35 -2 6 4 2.59 1.35 2 6 -4 3.46 1.32 -2 6 3 26.49 2.29 2 6 -3 22.92 2.06 -2 6 3 28.82 2.42 2 6 -3 27.77 2.2 -2 6 3 27.81 2.26 -2 6 2 1.73 1.12 2 6 -2 1.66 1.13 2 6 -2 0.95 1.23 -2 6 2 0.38 1.12 2 6 -2 2.23 1.12 -2 6 2 0.23 1.3 -2 6 1 94.06 5.24 -2 6 1 97.21 5.29 2 6 -1 99.37 5.11 2 6 -1 104.15 5.56 -2 6 1 98.6 5.31 2 6 -1 84.74 5.14 -2 6 0 12.97 1.68 2 6 0 11.06 1.43 -2 6 0 8.62 1.38 2 6 0 10.08 1.72 2 6 0 9.96 1.6 -2 6 -1 22.54 2.09 2 6 1 20.88 1.75 2 6 1 18.73 2 2 6 1 23.52 2.15 -2 6 -1 16.65 1.82 2 6 2 149.97 7.64 -2 6 -2 149.3 7.6 2 6 2 146.96 7.77 2 6 3 127 6.7 -2 6 -3 126.05 6.62 2 6 4 292.73 14.61 -2 6 -4 318.77 14.58 -2 6 -5 14.75 1.88 -2 6 -6 16.55 1.95 -2 6 -7 12.37 1.82 2 6 7 13.71 1.83 2 6 7 12.39 1.82 2 6 8 36.05 2.77 2 6 8 39.95 2.95 2 6 8 38.63 2.85 2 6 9 104.45 5.41 2 6 9 95.61 5.23 2 6 10 2.75 1.14 2 6 10 2.17 1.31 2 6 10 -0.11 1.33 2 6 11 12.5 1.68 2 6 11 14.52 1.85 2 6 12 21.37 2.08 2 6 12 24.49 2.07 2 6 12 22.13 1.97 2 6 13 2.55 1.1 2 6 13 3.84 1.15 2 6 14 31.59 2.25 2 6 14 28.75 2.18 2 6 15 0.09 0.91 2 6 15 0.65 0.98 2 6 15 0.65 0.87 2 6 16 16.78 1.47 2 6 16 14.37 1.42 -2 7 5 19.69 1.39 -2 7 4 1.73 0.69 -2 7 3 23.53 1.63 -2 7 2 122.81 5.97 -2 7 1 10.09 1.17 -2 7 0 38.87 2.33 -2 7 -1 65.91 3.48 -2 7 -2 3.63 0.93 -2 7 -3 1.51 0.84 2 7 5 31.31 2.13 2 7 9 4.19 0.83 3 0 -29 0.63 0.82 -3 0 29 -0.23 0.79 3 0 -28 9.13 1.46 3 0 -28 8.43 1.31 -3 0 28 7.34 1.37 3 0 -27 0.96 1.11 -3 0 27 0.5 1.19 3 0 -26 10.48 1.65 3 0 -25 0.35 1.31 3 0 -24 333.55 16.31 3 0 -23 0.57 1.47 3 0 -22 230.8 11.82 3 0 -21 0.38 1.43 -3 0 21 -1.28 3.94 3 0 -20 3.85 1.51 -3 0 20 -1.23 3.64 3 0 -19 1.05 1.31 -3 0 19 -1.17 3.3 -3 0 18 373.76 24.19 -3 0 18 347.67 22.53 3 0 -18 359.48 17.32 -3 0 17 -1.01 3 3 0 -17 -0.92 1.19 -3 0 17 -0.86 2.33 -3 0 16 0.93 2.98 3 0 -16 3.4 1.24 -3 0 15 -0.85 3 3 0 -15 0.92 1.05 -3 0 14 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3.05 -15 1 11 43.45 3.09 -15 -1 10 1.66 1.14 -15 1 10 2.62 1.24 -15 -1 9 9.92 1.65 -15 1 9 12.54 1.76 -15 -1 8 0.9 1.23 -15 1 8 2.32 1.23 -15 -1 7 24.4 2.5 15 1 -7 23.96 2.19 -15 -1 6 29.75 2.67 -15 1 6 27.97 2.69 15 1 -6 29.45 2.37 -15 -1 5 7.95 1.68 -15 1 5 8.09 1.74 15 1 -5 6.25 1.34 -15 -1 4 121.14 7.05 -15 1 4 127.14 7.12 15 1 -4 125.75 6.63 -15 -1 3 114.21 6.66 -15 1 3 116.69 6.7 15 1 -3 113.74 6.14 -15 -1 2 72.75 4.79 -15 1 2 76.26 4.85 15 1 -2 71.88 4.25 -15 -1 1 90.56 5.31 -15 1 1 78.61 5.16 15 1 -1 80.93 4.64 -15 -1 0 8.54 1.66 -15 1 0 6.14 1.56 15 1 0 5.34 1.45 15 -1 0 7.99 1.6 15 1 0 5.08 1.13 15 1 1 1.78 1.14 15 -1 1 3.72 1.29 -15 -1 -1 3.16 1.41 -15 1 -1 3.55 1.41 15 1 2 45.65 3.24 15 -1 2 40.07 3.16 -15 -1 -2 36.65 3.22 -15 1 -2 45.36 3.4 15 1 3 84.83 5.08 15 -1 3 84.27 5.09 -15 -1 -3 81.17 5.21 -15 1 -3 84.1 5.24 15 1 4 29.17 2.64 15 -1 4 26.84 2.57 -15 -1 -4 37.21 2.98 -15 1 -4 33.75 2.89 15 1 5 184.77 9.2 15 -1 5 170.88 9.11 -15 -1 -5 173.31 9.24 -15 1 -5 169 9.2 15 1 6 36.41 2.81 15 -1 6 35.17 2.76 -15 -1 -6 31.97 2.83 -15 1 -6 26.75 2.73 15 1 7 -0.16 1.05 15 -1 7 0.81 1.07 -15 -1 -7 2.59 1.22 -15 1 -7 2.4 1.18 15 1 8 134.3 7.34 15 -1 8 133.98 7.33 -15 -1 -8 141 7.51 -15 1 -8 142.01 7.49 15 1 9 1.2 1.04 15 -1 9 2.41 1.2 -15 -1 -9 1.72 1.14 -15 1 -9 1.72 1.16 15 1 10 54.08 3.51 15 -1 10 57.99 3.57 -15 -1 -10 56.31 3.61 -15 1 -10 48.59 3.52 15 1 11 8.93 1.38 15 -1 11 9.67 1.4 -15 -1 -11 6.42 1.37 -15 1 -11 8.73 1.45 -15 1 -12 69 3.93 -15 -1 -12 64.28 3.9 15 1 12 67.85 3.97 15 -1 12 65.75 3.96 -15 1 -13 38.8 2.64 -15 -1 -13 37.6 2.6 15 1 13 40.06 2.65 15 -1 13 37.27 2.61 -15 1 -14 1.34 0.84 -15 -1 -14 1.94 0.85 15 1 14 1.77 0.77 15 -1 14 1.4 0.83 15 1 15 19.07 1.6 15 -1 15 22.34 1.68 15 2 -13 1.12 0.66 -15 -2 11 -1.71 0.97 -15 -2 10 1.18 0.91 15 2 -10 1.12 0.88 -15 -2 9 8.62 1.31 15 2 -9 6.64 1.19 -15 -2 8 0.4 0.97 15 2 -8 0.92 0.95 -15 -2 7 30.82 2.45 15 2 -7 31.27 2.35 -15 -2 6 -0.29 1.05 15 2 -6 0.36 0.95 -15 -2 5 1.35 1.04 15 2 -5 0.49 0.95 -15 -2 4 22.04 2.13 15 2 -4 21.27 1.95 -15 -2 3 2.17 1.13 15 2 -3 -0.37 1.06 -15 -2 2 415.06 19.68 -15 2 2 414.2 19.62 15 2 -2 413.78 19.41 -15 -2 1 5.46 1.18 -15 2 1 3.58 1.21 -15 -2 0 146.41 7.85 -15 2 0 142.38 7.79 15 2 0 158.1 7.62 -15 2 -1 1.04 0.94 15 2 1 -0.11 0.88 -15 -2 -2 41.92 2.93 -15 2 -2 36.49 2.83 15 2 2 38.98 2.62 -15 -2 -3 59.91 3.97 15 2 3 65.83 3.9 15 -2 3 63.93 3.89 -15 -2 -4 7.19 1.44 15 -2 4 11.15 1.38 -15 -2 -5 57.88 3.72 15 -2 5 58.2 3.6 -15 -2 -6 11.81 1.57 15 -2 6 13.6 1.54 15 2 6 13.23 1.37 -15 -2 -7 27.4 2.29 15 -2 7 32.59 2.33 15 2 7 28.19 1.98 -15 -2 -8 3.65 1 15 -2 8 3.52 1.07 15 2 8 4.25 0.86 15 -2 9 5.61 1.03 -15 -2 -9 5.68 1.1 -15 -2 -10 -0.61 0.87 15 -2 10 -0.58 0.78 15 -2 11 105.54 5.4 15 3 -7 13.77 1.36 15 3 -6 8.61 1.01 15 3 -6 7.72 1.13 15 3 -5 0.59 0.83 15 3 -4 29.47 2.16 15 3 -3 -0.7 0.83 15 3 -2 137.86 6.96 15 3 -1 16.22 1.56 15 3 0 7.26 1.12 15 3 1 -0.09 0.81 15 3 2 30.07 2.1 15 3 3 2.41 0.89 15 3 4 9.6 1.15 15 3 5 16.2 1.43 15 3 6 2.12 0.78 15 3 7 71.42 3.71 -16 0 12 4.58 1.04 -16 0 11 -0.38 0.85 -16 0 10 7.52 1.27 -16 0 9 -0.58 1.04 -16 0 8 83.22 4.69 16 0 -8 73.95 4.2 -16 0 7 0.48 1.16 16 0 -7 -1.07 0.81 -16 0 6 47.22 3.29 16 0 -6 44.17 2.85 -16 0 5 1.2 1.21 16 0 -5 -0.87 0.87 -16 0 4 -0.17 1.26 -16 0 3 -1.59 1.19 -16 0 2 138.42 7.56 -16 0 1 1.6 1.07 -16 0 0 0.53 1.06 -16 0 -1 2.29 1.14 16 0 2 30.71 2.47 -16 0 -2 25.17 2.41 16 0 3 1.38 1 -16 0 -3 -1.02 1.15 16 0 4 112.14 5.98 -16 0 -4 100.64 6 16 0 5 0.15 0.98 -16 0 -5 0.16 1.1 16 0 6 31.76 2.48 -16 0 -6 30.2 2.57 16 0 7 0.14 0.9 -16 0 -7 0.44 1.03 16 0 8 45.71 3.06 -16 0 -8 45.2 3.16 16 0 9 -0.12 0.87 -16 0 -9 -0.52 0.93 16 0 10 3.14 0.91 -16 0 -10 3.83 1.02 -16 0 -11 0.58 0.83 16 0 11 0.43 0.76 -16 0 -12 6.31 1.02 16 0 12 5.28 0.96 16 1 -11 10.36 1.14 -16 -1 11 8.5 1.21 -16 1 11 8.48 1.25 16 1 -10 1.8 0.78 -16 -1 10 0.6 0.96 16 1 -9 88.28 4.59 -16 -1 9 85.52 4.84 -16 1 9 83.29 4.8 16 1 -8 14.31 1.46 -16 -1 8 14.74 1.69 -16 1 8 14.07 1.62 16 1 -7 124.88 6.17 -16 -1 7 113.98 6.42 -16 1 7 119.08 6.46 16 1 -6 117.59 6.3 -16 -1 6 125.15 6.72 -16 1 6 133.29 6.76 16 1 -5 11.19 1.37 -16 -1 5 14.35 1.77 -16 1 5 13.13 1.73 16 1 -4 8.81 1.23 -16 -1 4 8.67 1.57 -16 1 4 5.47 1.39 16 1 -3 45.36 2.85 -16 -1 3 43.82 3.23 -16 1 3 47.31 3.3 16 1 -2 4.28 0.99 -16 -1 2 6.29 1.42 -16 1 2 5.61 1.35 -16 -1 1 9.68 1.62 -16 1 1 11.89 1.69 -16 -1 0 13.17 1.8 -16 1 0 15.05 1.87 -16 -1 -1 -0.8 1.25 -16 1 -1 0.16 1.28 -16 -1 -2 -0.47 1.21 -16 1 -2 0.63 1.12 16 1 3 15.38 1.72 16 -1 3 13.94 1.66 -16 -1 -3 12.73 1.74 -16 1 -3 14.19 1.8 16 1 4 104.86 5.72 16 -1 4 108.23 5.76 -16 -1 -4 102.17 5.79 -16 1 -4 100.43 5.78 16 1 5 0.4 0.9 16 -1 5 0.67 0.92 -16 -1 -5 -0.29 0.99 -16 1 -5 -0.14 1.04 16 1 6 0.65 0.92 16 -1 6 0.13 0.97 -16 -1 -6 0.96 1.09 -16 1 -6 1.37 1.08 16 1 7 165.55 8.08 16 -1 7 154.17 8.01 -16 -1 -7 150.18 8.08 -16 1 -7 163.56 8.14 16 1 8 0.23 0.85 16 -1 8 -0.59 0.93 -16 -1 -8 1.22 0.9 -16 1 -8 0.37 0.91 16 1 9 27.09 2.04 16 -1 9 27.91 2.07 -16 -1 -9 26.2 2.11 -16 1 -9 24.39 2.11 16 1 10 -0.2 0.71 16 -1 10 0.1 0.74 -16 -1 -10 -1.24 0.85 -16 1 -10 -0.72 0.88 16 1 11 115.7 5.85 16 -1 11 113.41 5.84 16 2 -9 44.88 2.64 16 2 -8 -0.32 0.67 16 2 -7 4.63 0.92 16 2 -6 24.63 1.83 -16 -2 6 24.38 1.91 16 2 -5 16.01 1.47 -16 -2 5 15.13 1.53 16 2 -4 1.26 0.83 -16 -2 4 0.11 0.81 16 2 -3 2.5 0.82 -16 -2 3 2.47 0.92 16 2 -2 7.27 1.08 -16 -2 2 7.5 1.2 16 2 -1 0.51 0.75 -16 -2 1 -1.83 1.02 16 2 0 -0.57 0.72 -16 -2 0 -0.68 0.94 -16 -2 -1 6.7 1.18 -16 -2 -2 6.55 1.1 -16 -2 -3 -0.53 0.84 16 2 4 14.23 1.29 -16 -2 -4 13.93 1.46 16 2 5 37.85 2.18 -16 -2 -5 31.61 2.33 16 2 6 30.54 1.91 16 3 0 5.97 0.85 -17 0 7 -1.34 0.84 -17 0 6 11.19 1.4 -17 0 5 -0.49 0.89 -17 0 4 51 3.26 -17 0 3 0.26 0.91 -17 0 2 44.82 3 -17 0 1 -0.79 0.9 -17 0 0 3.8 1.07 -17 0 -1 -0.26 0.9 -17 0 -2 33.63 2.5 -17 0 -3 -0.86 0.95 -17 0 -4 189.34 9.38 -17 0 -5 -0.11 0.82 -17 0 -6 1.28 0.8 -17 0 -7 -0.1 0.69 17 0 7 -0.19 0.71 17 0 8 99.87 5.15 -17 -1 5 18.15 1.67 -17 1 5 19.05 1.69 -17 -1 4 199.75 9.82 -17 1 4 201.65 9.81 -17 -1 3 2.93 0.99 -17 1 3 2.44 0.93 -17 -1 2 29.14 2.28 -17 1 2 32.79 2.3 -17 -1 1 -1.49 1.02 -17 1 1 0.11 0.82 -17 -1 0 0.91 0.92 -17 1 0 1.47 0.94 -17 -1 -1 -0.79 0.95 -17 1 -1 -0.45 0.94 -17 -1 -2 30.13 2.28 -17 1 -2 31.93 2.3 -17 -1 -3 4.99 1.09 -17 1 -3 6.12 1.11 -17 -1 -4 7.83 1.13 -17 1 -4 8.59 1.21 _iucr_refine_instructions_details ; TITL exp_9043_auto_a.res in P2(1)/c REM Old TITL exp_9043_auto in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.127, Rweak 0.108, Alpha 0.023, Orientation as input REM Formula found by SHELXT: C29 N2 CELL 1.54184 14.4557 6.0032 24.5572 90 90.757 90 ZERR 4 0.0003 0.0001 0.0005 0 0.002 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N B UNIT 116 108 8 1 L.S. 14 PLAN 20 SIZE 0.1 0.04 0.04 TEMP -173 BOND $H list 4 fmap 2 53 acta OMIT 0 2 3 OMIT 2 2 4 OMIT 3 0 10 OMIT 3 0 12 OMIT -3 0 6 OMIT -1 2 9 OMIT 5 2 9 OMIT 6 0 2 OMIT 3 0 8 REM REM REM WGHT 0.054300 0.814000 FVAR 0.51963 N001 3 0.669238 0.896186 0.696161 11.00000 0.01612 0.01998 = 0.02007 0.00189 -0.00036 0.00104 N002 3 0.863042 0.255709 0.733740 11.00000 0.01658 0.01970 = 0.02245 -0.00045 0.00231 0.00211 C003 1 0.720964 0.716964 0.676812 11.00000 0.01340 0.01888 = 0.02156 -0.00085 0.00050 -0.00271 C004 1 0.763474 0.572681 0.715322 11.00000 0.01288 0.01948 = 0.02294 -0.00003 0.00055 -0.00202 C005 1 0.873134 0.309018 0.788921 11.00000 0.01432 0.02187 = 0.02195 0.00179 0.00265 -0.00263 C006 1 0.734241 0.683212 0.620937 11.00000 0.01815 0.02288 = 0.02021 0.00201 -0.00162 -0.00301 AFIX 43 H006 2 0.702209 0.773987 0.595220 11.00000 -1.20000 AFIX 0 C007 1 0.822055 0.486430 0.811814 11.00000 0.01587 0.02268 = 0.02026 0.00204 0.00253 -0.00088 C008 1 0.822387 0.402022 0.696189 11.00000 0.01322 0.02034 = 0.02313 -0.00033 0.00033 -0.00307 C009 1 0.638709 0.909812 0.749934 11.00000 0.01421 0.02069 = 0.02157 -0.00167 -0.00039 -0.00186 C00A 1 0.846890 0.556392 0.864829 11.00000 0.02002 0.02643 = 0.02040 0.00032 0.00272 0.00102 AFIX 43 H00A 2 0.816213 0.681432 0.879957 11.00000 -1.20000 AFIX 0 C00B 1 0.668717 0.759374 0.790528 11.00000 0.01635 0.02073 = 0.02030 -0.00217 -0.00139 -0.00174 C00C 1 0.574292 1.081975 0.763285 11.00000 0.01964 0.02228 = 0.02608 0.00036 -0.00207 0.00212 AFIX 43 H00C 2 0.555601 1.186055 0.736155 11.00000 -1.20000 AFIX 0 C00D 1 0.622784 0.765085 0.842574 11.00000 0.01584 0.02391 = 0.02166 -0.00357 -0.00097 -0.00264 C00E 1 0.794237 0.517058 0.602755 11.00000 0.01816 0.02358 = 0.02085 -0.00239 0.00259 -0.00719 C00F 1 0.839283 0.379792 0.640507 11.00000 0.01639 0.02123 = 0.02358 -0.00268 0.00309 -0.00189 AFIX 43 H00F 2 0.881742 0.270426 0.628300 11.00000 -1.20000 AFIX 0 C00G 1 0.560232 0.939731 0.855268 11.00000 0.01664 0.02550 = 0.02370 -0.00508 -0.00066 -0.00023 C00H 1 0.937656 0.191935 0.821584 11.00000 0.01838 0.02158 = 0.02715 0.00319 0.00404 0.00198 AFIX 43 H00H 2 0.967797 0.064064 0.807512 11.00000 -1.20000 AFIX 0 C00I 1 0.633095 0.592283 0.881619 11.00000 0.01794 0.02717 = 0.02378 -0.00101 0.00259 0.00248 AFIX 43 H00I 2 0.671496 0.468518 0.873535 11.00000 -1.20000 AFIX 0 C00J 1 0.641135 1.069782 0.657274 11.00000 0.01956 0.02200 = 0.02455 0.00413 -0.00038 -0.00102 AFIX 137 H00B 2 0.685358 1.075260 0.627399 11.00000 -1.50000 H00D 2 0.639944 1.214338 0.675794 11.00000 -1.50000 H00E 2 0.579332 1.035699 0.642657 11.00000 -1.50000 AFIX 0 C00K 1 0.914205 0.449696 0.895555 11.00000 0.02303 0.03124 = 0.01977 0.00243 -0.00014 0.00064 AFIX 43 H00K 2 0.930911 0.502874 0.930769 11.00000 -1.20000 AFIX 0 C00L 1 0.909151 0.056967 0.713176 11.00000 0.02093 0.02079 = 0.02669 -0.00252 0.00305 0.00157 AFIX 137 H00G 2 0.973803 0.092130 0.705281 11.00000 -1.50000 H00J 2 0.877752 0.006548 0.679780 11.00000 -1.50000 H00L 2 0.906847 -0.061177 0.740664 11.00000 -1.50000 AFIX 0 C00M 1 0.539590 1.098277 0.814267 11.00000 0.01962 0.02434 = 0.02837 -0.00499 -0.00067 0.00598 AFIX 43 H00M 2 0.500235 1.219940 0.822644 11.00000 -1.20000 AFIX 0 C00N 1 0.808300 0.484200 0.541366 11.00000 0.02646 0.02639 = 0.01885 -0.00094 0.00308 -0.00442 C00O 1 0.516762 0.945511 0.906636 11.00000 0.01961 0.03042 = 0.02794 -0.00830 0.00212 0.00366 AFIX 43 H00O 2 0.476988 1.066190 0.915168 11.00000 -1.20000 AFIX 0 C00P 1 0.531121 0.780291 0.944112 11.00000 0.02197 0.03850 = 0.02173 -0.00433 0.00543 0.00074 AFIX 43 H00P 2 0.502512 0.787207 0.978676 11.00000 -1.20000 AFIX 0 C00Q 1 0.588939 0.599322 0.930860 11.00000 0.02347 0.03263 = 0.02355 0.00265 0.00276 0.00064 AFIX 43 H00Q 2 0.597441 0.481247 0.956192 11.00000 -1.20000 AFIX 0 C00R 1 0.957079 0.262594 0.873863 11.00000 0.02067 0.02896 = 0.02484 0.00797 0.00016 0.00230 AFIX 43 H00R 2 1.000555 0.182127 0.895526 11.00000 -1.20000 AFIX 0 C00S 1 0.828802 0.706080 0.513262 11.00000 0.03665 0.03163 = 0.02503 0.00113 0.00520 -0.00164 AFIX 137 H00N 2 0.775638 0.805954 0.517000 11.00000 -1.50000 H00S 2 0.840346 0.679747 0.474558 11.00000 -1.50000 H00T 2 0.883548 0.774571 0.530237 11.00000 -1.50000 AFIX 0 C00T 1 0.889984 0.328507 0.529295 11.00000 0.03646 0.03309 = 0.02249 -0.00333 0.00590 0.00056 AFIX 137 H00U 2 0.946446 0.387997 0.546366 11.00000 -1.50000 H00V 2 0.898311 0.318277 0.489834 11.00000 -1.50000 H00W 2 0.877250 0.180031 0.543994 11.00000 -1.50000 AFIX 0 C00U 1 0.720526 0.381905 0.516326 11.00000 0.03394 0.04836 = 0.02373 -0.00281 -0.00167 -0.01193 AFIX 137 H00X 2 0.708685 0.237124 0.533302 11.00000 -1.50000 H00Y 2 0.728772 0.361815 0.477085 11.00000 -1.50000 H 2 0.667944 0.481307 0.522565 11.00000 -1.50000 AFIX 0 B00V 4 0.748669 0.603440 0.775478 11.00000 0.01529 0.01929 = 0.02193 0.00084 0.00036 -0.00253 HKLF 4 REM exp_9043_auto_a.res in P2(1)/c REM R1 = 0.0428 for 3334 Fo > 4sig(Fo) and 0.0510 for all 3950 data REM 285 parameters refined using 0 restraints END WGHT 0.0530 0.8449 REM Highest difference peak 0.361, deepest hole -0.216, 1-sigma level 0.045 Q1 1 0.7247 0.6602 0.5020 11.00000 0.05 0.36 Q2 1 0.8902 0.5387 0.5187 11.00000 0.05 0.28 Q3 1 0.7627 0.2416 0.5233 11.00000 0.05 0.28 Q4 1 0.7500 0.5732 0.7408 11.00000 0.05 0.22 Q5 1 0.7832 0.5392 0.7977 11.00000 0.05 0.20 Q6 1 0.7992 0.4998 0.5754 11.00000 0.05 0.18 Q7 1 0.7142 0.7319 0.7836 11.00000 0.05 0.18 Q8 1 0.7019 0.6475 0.7849 11.00000 0.05 0.16 Q9 1 0.8426 0.4033 0.7995 11.00000 0.05 0.16 Q10 1 0.8003 0.4082 0.6222 11.00000 0.05 0.16 Q11 1 0.4612 1.1855 0.8154 11.00000 0.05 0.15 Q12 1 0.7791 0.5523 0.5192 11.00000 0.05 0.15 Q13 1 0.7764 0.4272 0.7015 11.00000 0.05 0.14 Q14 1 0.8391 0.5249 0.8373 11.00000 0.05 0.13 Q15 1 0.5636 1.0500 0.8397 11.00000 0.05 0.13 Q16 1 0.7390 0.6193 0.6994 11.00000 0.05 0.13 Q17 1 0.8189 0.3736 0.6603 11.00000 0.05 0.13 Q18 1 0.7991 0.5237 0.7051 11.00000 0.05 0.13 Q19 1 0.6006 0.9059 0.8577 11.00000 0.05 0.13 Q20 1 0.7448 0.5360 0.6179 11.00000 0.05 0.13 REM The information below was added by Olex2. REM REM R1 = 0.0428 for 3334 Fo > 4sig(Fo) and 0.0510 for all 13601 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.36, deepest hole -0.22 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0510 REM R1_gt = 0.0428 REM wR_ref = 0.1167 REM GOOF = 1.053 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 13601 REM Reflections_gt = 3334 REM Parameters = n/a REM Hole = -0.22 REM Peak = 0.36 REM Flack = n/a ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.302 _oxdiff_exptl_absorpt_empirical_full_min 0.556