data_global data_[C6NH3][OAc] _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C8 H19 N O2' _chemical_formula_weight 161.24 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 5.6471(7) _cell_length_b 20.606(4) _cell_length_c 9.0626(13) _cell_angle_alpha 90.00 _cell_angle_beta 103.672(12) _cell_angle_gamma 90.00 _cell_volume 1024.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 804 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 26.39 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.045 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 360 _exptl_absorpt_coefficient_mu 0.074 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5023 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_process_details 'Bruker AXScale' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 6443 _diffrn_reflns_av_R_equivalents 0.0912 _diffrn_reflns_av_sigmaI/netI 0.0856 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.52 _diffrn_reflns_theta_max 26.61 _reflns_number_total 2069 _reflns_number_gt 1138 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2069 _refine_ls_number_parameters 113 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1220 _refine_ls_R_factor_gt 0.0552 _refine_ls_wR_factor_ref 0.1483 _refine_ls_wR_factor_gt 0.1237 _refine_ls_goodness_of_fit_ref 0.996 _refine_ls_restrained_S_all 0.996 _refine_ls_shift/su_max 0.000 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.3293(4) 0.35478(11) 0.2697(3) 0.0310(6) Uani 1 1 d . . . H1D H 0.2929 0.3934 0.2032 0.037 Uiso 1 1 calc R . . H1E H 0.5082 0.3523 0.3091 0.037 Uiso 1 1 calc R . . C2 C 0.2109(4) 0.36250(11) 0.4003(2) 0.0299(6) Uani 1 1 d . . . H2A H 0.2431 0.3232 0.4648 0.036 Uiso 1 1 calc R . . H2B H 0.0324 0.3661 0.3604 0.036 Uiso 1 1 calc R . . C3 C 0.3016(4) 0.42168(11) 0.4971(2) 0.0315(6) Uani 1 1 d . . . H3A H 0.4811 0.4189 0.5325 0.038 Uiso 1 1 calc R . . H3B H 0.2633 0.4610 0.4330 0.038 Uiso 1 1 calc R . . C4 C 0.1935(4) 0.42934(11) 0.6339(2) 0.0317(6) Uani 1 1 d . . . H4A H 0.0142 0.4330 0.5986 0.038 Uiso 1 1 calc R . . H4B H 0.2294 0.3898 0.6973 0.038 Uiso 1 1 calc R . . C5 C 0.2884(4) 0.48778(12) 0.7308(3) 0.0373(6) Uani 1 1 d . . . H5A H 0.2513 0.5274 0.6677 0.045 Uiso 1 1 calc R . . H5B H 0.4678 0.4843 0.7656 0.045 Uiso 1 1 calc R . . C6 C 0.1811(5) 0.49499(15) 0.8684(3) 0.0514(8) Uani 1 1 d . . . H6A H 0.248(3) 0.5345(8) 0.9256(14) 0.077 Uiso 1 1 calc R . . H6B H 0.224(3) 0.4564(7) 0.9347(14) 0.077 Uiso 1 1 calc R . . H6C H 0.002(3) 0.4988(9) 0.8347(6) 0.077 Uiso 1 1 calc R . . C7 C -0.3663(4) 0.30870(10) -0.0491(2) 0.0263(5) Uani 1 1 d . . . C8 C -0.2354(4) 0.32248(14) -0.1722(3) 0.0464(8) Uani 1 1 d . . . H8A H -0.281(2) 0.2929(7) -0.2480(15) 0.070 Uiso 1 1 calc R . . H8B H -0.072(3) 0.3199(8) -0.1332(8) 0.070 Uiso 1 1 calc R . . H8C H -0.274(2) 0.3630(7) -0.2098(15) 0.070 Uiso 1 1 calc R . . N1 N 0.2432(3) 0.29542(10) 0.1788(2) 0.0267(5) Uani 1 1 d . . . H1A H 0.070(5) 0.2971(12) 0.146(3) 0.040 Uiso 1 1 d . . . H1C H 0.284(4) 0.2590(12) 0.251(3) 0.040 Uiso 1 1 d . . . H1B H 0.317(4) 0.2936(12) 0.083(3) 0.040 Uiso 1 1 d . . . O1 O -0.2505(3) 0.31172(9) 0.08579(18) 0.0436(5) Uani 1 1 d . . . O2 O -0.5920(2) 0.29582(8) -0.08849(17) 0.0317(4) 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 C1 0.0343(12) 0.0299(14) 0.0305(13) -0.0041(11) 0.0111(11) -0.0023(10) C2 0.0355(13) 0.0316(14) 0.0264(12) -0.0010(10) 0.0152(10) -0.0009(10) C3 0.0337(12) 0.0311(14) 0.0313(13) 0.0004(11) 0.0106(10) 0.0010(10) C4 0.0372(12) 0.0326(14) 0.0283(13) 0.0005(11) 0.0138(10) 0.0017(11) C5 0.0467(14) 0.0389(15) 0.0292(13) -0.0060(12) 0.0148(11) -0.0027(12) C6 0.0650(18) 0.0573(19) 0.0361(16) -0.0104(14) 0.0206(14) -0.0025(15) C7 0.0253(11) 0.0234(12) 0.0313(12) -0.0007(10) 0.0089(10) 0.0025(9) C8 0.0332(13) 0.066(2) 0.0412(15) 0.0058(14) 0.0123(12) -0.0047(13) N1 0.0254(10) 0.0332(12) 0.0234(10) -0.0012(9) 0.0093(8) 0.0010(9) O1 0.0275(9) 0.0730(14) 0.0295(9) -0.0044(9) 0.0054(7) 0.0009(8) O2 0.0244(8) 0.0402(10) 0.0322(9) -0.0049(8) 0.0100(7) -0.0037(7) _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 C1 N1 1.490(3) . ? C1 C2 1.498(3) . ? C2 C3 1.519(3) . ? C3 C4 1.515(3) . ? C4 C5 1.512(3) . ? C5 C6 1.517(3) . ? C7 O1 1.245(2) . ? C7 O2 1.268(2) . ? C7 C8 1.503(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 112.04(18) . . ? C1 C2 C3 112.89(19) . . ? C4 C3 C2 114.24(19) . . ? C5 C4 C3 113.73(19) . . ? C4 C5 C6 113.6(2) . . ? O1 C7 O2 123.1(2) . . ? O1 C7 C8 118.88(19) . . ? O2 C7 C8 117.97(19) . . ? _diffrn_measured_fraction_theta_max 0.965 _diffrn_reflns_theta_full 26.61 _diffrn_measured_fraction_theta_full 0.965 _refine_diff_density_max 0.249 _refine_diff_density_min -0.292 _refine_diff_density_rms 0.070 data_global data_[C8NH3][OAc] _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C10 H23 N O2' _chemical_formula_weight 189.29 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 5.4838(8) _cell_length_b 26.117(4) _cell_length_c 8.2280(12) _cell_angle_alpha 90.00 _cell_angle_beta 100.331(5) _cell_angle_gamma 90.00 _cell_volume 1159.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 2829 _cell_measurement_theta_min 2.63 _cell_measurement_theta_max 27.09 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.54 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.085 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 424 _exptl_absorpt_coefficient_mu 0.074 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5593 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_process_details 'Bruker AXScale' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 13248 _diffrn_reflns_av_R_equivalents 0.0694 _diffrn_reflns_av_sigmaI/netI 0.0447 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 2.63 _diffrn_reflns_theta_max 27.21 _reflns_number_total 2526 _reflns_number_gt 1904 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0738P)^2^+0.0692P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2526 _refine_ls_number_parameters 127 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0614 _refine_ls_R_factor_gt 0.0406 _refine_ls_wR_factor_ref 0.1276 _refine_ls_wR_factor_gt 0.1108 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.014 _refine_ls_shift/su_max 0.000 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.4528(2) 0.18554(5) 0.44332(15) 0.0211(3) Uani 1 1 d . . . H1D H 0.5584 0.1974 0.5469 0.025 Uiso 1 1 calc R . . H1E H 0.5438 0.1584 0.3952 0.025 Uiso 1 1 calc R . . C2 C 0.2128(2) 0.16374(5) 0.48179(15) 0.0225(3) Uani 1 1 d . . . H2A H 0.1021 0.1548 0.3769 0.027 Uiso 1 1 calc R . . H2B H 0.1288 0.1903 0.5374 0.027 Uiso 1 1 calc R . . C3 C 0.2535(3) 0.11634(5) 0.59177(16) 0.0229(3) Uani 1 1 d . . . H3A H 0.3540 0.1259 0.6998 0.027 Uiso 1 1 calc R . . H3B H 0.3485 0.0907 0.5400 0.027 Uiso 1 1 calc R . . C4 C 0.0108(3) 0.09215(5) 0.62030(16) 0.0229(3) Uani 1 1 d . . . H4A H -0.1014 0.0882 0.5125 0.027 Uiso 1 1 calc R . . H4B H -0.0703 0.1156 0.6889 0.027 Uiso 1 1 calc R . . C5 C 0.0464(3) 0.03993(5) 0.70531(15) 0.0226(3) Uani 1 1 d . . . H5A H 0.1296 0.0167 0.6373 0.027 Uiso 1 1 calc R . . H5B H 0.1575 0.0441 0.8134 0.027 Uiso 1 1 calc R . . C6 C -0.1940(2) 0.01494(5) 0.73312(16) 0.0229(3) Uani 1 1 d . . . H6A H -0.2709 0.0368 0.8084 0.027 Uiso 1 1 calc R . . H6B H -0.3103 0.0131 0.6263 0.027 Uiso 1 1 calc R . . C7 C -0.1568(3) -0.03875(5) 0.80624(16) 0.0232(3) Uani 1 1 d . . . H7A H -0.0385 -0.0369 0.9122 0.028 Uiso 1 1 calc R . . H7B H -0.0817 -0.0606 0.7302 0.028 Uiso 1 1 calc R . . C8 C -0.3955(3) -0.06391(6) 0.83679(17) 0.0291(3) Uani 1 1 d . . . H8A H -0.3583 -0.0981 0.8838 0.044 Uiso 1 1 calc R . . H8B H -0.5123 -0.0668 0.7321 0.044 Uiso 1 1 calc R . . H8C H -0.4694 -0.0430 0.9141 0.044 Uiso 1 1 calc R . . C9 C 0.7841(3) 0.33349(6) 0.52248(17) 0.0279(3) Uani 1 1 d . . . H9A H 0.6119 0.3303 0.4654 0.042 Uiso 1 1 calc R . . H9B H 0.8372 0.3692 0.5191 0.042 Uiso 1 1 calc R . . H9C H 0.7967 0.3226 0.6377 0.042 Uiso 1 1 calc R . . C10 C 0.9486(2) 0.29997(5) 0.43785(14) 0.0187(3) Uani 1 1 d . . . N1 N 0.4031(2) 0.22922(5) 0.32496(13) 0.0197(3) Uani 1 1 d . . . H1A H 0.551(3) 0.2454(7) 0.3107(19) 0.030 Uiso 1 1 d . . . H1B H 0.316(3) 0.2181(6) 0.225(2) 0.030 Uiso 1 1 d . . . H1C H 0.307(3) 0.2543(7) 0.3683(19) 0.030 Uiso 1 1 d . . . O1 O 1.17880(16) 0.30023(4) 0.49866(10) 0.0224(2) Uani 1 1 d . . . O2 O 0.85590(17) 0.27398(4) 0.31385(10) 0.0237(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 C1 0.0187(7) 0.0237(8) 0.0201(6) 0.0003(5) 0.0008(5) 0.0004(5) C2 0.0207(7) 0.0218(8) 0.0243(6) 0.0023(5) 0.0024(5) -0.0008(5) C3 0.0217(7) 0.0241(8) 0.0215(6) 0.0024(5) 0.0003(5) -0.0013(5) C4 0.0238(7) 0.0222(8) 0.0227(6) 0.0017(5) 0.0046(5) 0.0003(5) C5 0.0225(7) 0.0238(8) 0.0208(6) 0.0024(5) 0.0018(5) 0.0001(6) C6 0.0231(7) 0.0237(8) 0.0216(6) 0.0012(5) 0.0034(5) -0.0004(5) C7 0.0250(8) 0.0221(8) 0.0224(6) -0.0005(5) 0.0041(5) -0.0016(5) C8 0.0303(8) 0.0272(9) 0.0300(7) 0.0003(6) 0.0061(6) -0.0063(6) C9 0.0176(7) 0.0345(9) 0.0312(7) -0.0078(6) 0.0032(5) 0.0012(6) C10 0.0158(6) 0.0208(7) 0.0191(6) 0.0044(5) 0.0024(5) -0.0004(5) N1 0.0158(6) 0.0231(7) 0.0198(5) -0.0002(4) 0.0023(4) -0.0014(5) O1 0.0143(5) 0.0277(6) 0.0239(5) 0.0000(4) 0.0005(3) 0.0005(4) O2 0.0185(5) 0.0291(6) 0.0229(5) -0.0028(4) 0.0020(4) -0.0023(4) _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 C1 N1 1.4929(17) . ? C1 C2 1.5187(19) . ? C2 C3 1.5261(18) . ? C3 C4 1.5291(19) . ? C4 C5 1.5291(19) . ? C5 C6 1.5245(19) . ? C6 C7 1.5251(19) . ? C7 C8 1.5251(19) . ? C9 C10 1.5136(19) . ? C10 O2 1.2547(15) . ? C10 O1 1.2715(15) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 C1 C2 111.01(10) . . ? C1 C2 C3 112.81(11) . . ? C2 C3 C4 112.79(11) . . ? C3 C4 C5 113.29(11) . . ? C6 C5 C4 114.04(11) . . ? C7 C6 C5 113.25(11) . . ? C6 C7 C8 113.78(12) . . ? O2 C10 O1 123.50(12) . . ? O2 C10 C9 119.92(11) . . ? O1 C10 C9 116.58(11) . . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 27.21 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 0.279 _refine_diff_density_min -0.250 _refine_diff_density_rms 0.051