data_dm-skp2-150_mo _audit_creation_date 2022-01-04 _audit_creation_method ; Olex2 1.3 (compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003) ; _shelx_SHELXL_version_number '2014/7' _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. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety '0.444(C25 H27 N O3)' _chemical_formula_sum 'C11.11 H12 N0.44 O1.33' _chemical_formula_weight 173.10 _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' 0.0033 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' _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 18.0220(18) _cell_length_b 7.3120(6) _cell_length_c 16.2331(14) _cell_angle_alpha 90 _cell_angle_beta 101.134(9) _cell_angle_gamma 90 _cell_volume 2098.9(3) _cell_formula_units_Z 9 _cell_measurement_reflns_used 3912 _cell_measurement_temperature 150 _cell_measurement_theta_max 30.6310 _cell_measurement_theta_min 2.2890 _shelx_estimated_absorpt_T_max 0.995 _shelx_estimated_absorpt_T_min 0.994 _exptl_absorpt_coefficient_mu 0.080 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.74877 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.233 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 832 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.078 _exptl_crystal_size_min 0.062 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.1246 _diffrn_reflns_av_unetI/netI 0.1019 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 17235 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 24.998 _diffrn_reflns_theta_max 24.998 _diffrn_reflns_theta_min 2.304 _diffrn_ambient_temperature 150 _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 -110.00 19.00 1.00 8.00 -- -20.00 -72.00 108.00 129 2 \w -41.00 69.00 1.00 8.00 -- -20.00 0.00-108.00 110 3 \w -44.00 -14.00 1.00 8.00 -- -20.00 72.00-108.00 30 4 \w -110.00 70.00 1.00 8.00 -- -20.00 0.00-180.00 180 ; _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0142822000 _diffrn_orient_matrix_UB_12 0.0879466000 _diffrn_orient_matrix_UB_13 -0.0129691000 _diffrn_orient_matrix_UB_21 -0.0372056000 _diffrn_orient_matrix_UB_22 -0.0360812000 _diffrn_orient_matrix_UB_23 -0.0093959000 _diffrn_orient_matrix_UB_31 -0.0045736000 _diffrn_orient_matrix_UB_32 0.0192616000 _diffrn_orient_matrix_UB_33 0.0415571000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2147 _reflns_number_total 3693 _reflns_odcompleteness_completeness 91.67 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 31.13 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 0.381 _refine_diff_density_min -0.394 _refine_diff_density_rms 0.109 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 267 _refine_ls_number_reflns 3693 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1281 _refine_ls_R_factor_gt 0.0703 _refine_ls_restrained_S_all 1.060 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+0.4301P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1574 _refine_ls_wR_factor_ref 0.2087 _refine_special_details ? _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C00D(H00D), C00E(H00E) 2.b Aromatic/amide H refined with riding coordinates: C008(H008), C00C(H00C), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N) 2.c Idealised Me refined as rotating group: C00P(H00A,H00B,H00M), C00Q(H00O,H00P,H00Q), C00R(H00R,H00S,H00T), C00S(H00U, H00V,H00W), C00T(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 O001 O 0.15709(14) 0.4348(3) 0.02823(13) 0.0319(6) Uani 1 1 d . . . . . O002 O 0.52548(16) 0.1518(4) 0.66596(15) 0.0446(7) Uani 1 1 d . . . . . O003 O 0.47264(16) -0.1242(4) 0.63680(16) 0.0468(8) Uani 1 1 d . . . . . N004 N 0.17384(16) 0.7356(3) 0.06385(15) 0.0247(7) Uani 1 1 d . . . . . C005 C 0.2172(2) 0.3549(4) 0.30233(19) 0.0230(8) Uani 1 1 d . . . . . C006 C 0.34148(19) 0.2765(4) 0.4006(2) 0.0258(8) Uani 1 1 d . . . . . C007 C 0.18100(19) 0.5546(4) 0.0802(2) 0.0240(8) Uani 1 1 d . . . . . C008 C 0.1725(2) 0.2875(4) 0.3595(2) 0.0257(8) Uani 1 1 d . . . . . H008 H 0.1971 0.2372 0.4116 0.031 Uiso 1 1 calc R U . . . C009 C 0.29789(19) 0.3556(4) 0.3215(2) 0.0238(8) Uani 1 1 d . . . . . C00A C 0.2216(2) 0.4971(4) 0.16631(19) 0.0239(8) Uani 1 1 d . . . . . C00B C 0.17864(19) 0.4299(4) 0.22470(19) 0.0213(8) Uani 1 1 d . . . . . C00C C 0.0985(2) 0.4348(4) 0.2079(2) 0.0253(8) Uani 1 1 d . . . . . H00C H 0.0725 0.4852 0.1564 0.030 Uiso 1 1 calc R U . . . C00D C 0.1974(2) 0.8747(4) 0.1294(2) 0.0288(9) Uani 1 1 d . . . . . H00D H 0.2208 0.8091 0.1821 0.035 Uiso 1 1 calc R U . . . C00E C 0.1348(2) 0.7994(5) -0.02010(18) 0.0269(8) Uani 1 1 d . . . . . H00E H 0.1358 0.9361 -0.0184 0.032 Uiso 1 1 calc R U . . . C00F C 0.0956(2) 0.2935(5) 0.3409(2) 0.0287(8) Uani 1 1 d . . . . . H00F H 0.0672 0.2469 0.3798 0.034 Uiso 1 1 calc R U . . . C00G C 0.3365(2) 0.4278(4) 0.2639(2) 0.0278(8) Uani 1 1 d . . . . . H00G H 0.3902 0.4314 0.2767 0.033 Uiso 1 1 calc R U . . . C00H C 0.3917(2) 0.3836(5) 0.4561(2) 0.0303(9) Uani 1 1 d . . . . . H00H H 0.3960 0.5101 0.4445 0.036 Uiso 1 1 calc R U . . . C00I C 0.3358(2) 0.0922(5) 0.4190(2) 0.0286(8) Uani 1 1 d . . . . . H00I H 0.3013 0.0169 0.3823 0.034 Uiso 1 1 calc R U . . . C00J C 0.0580(2) 0.3685(5) 0.2644(2) 0.0296(9) Uani 1 1 d . . . . . H00J H 0.0043 0.3731 0.2519 0.035 Uiso 1 1 calc R U . . . C00K C 0.2985(2) 0.4961(4) 0.1867(2) 0.0272(8) Uani 1 1 d . . . . . H00K H 0.3269 0.5426 0.1478 0.033 Uiso 1 1 calc R U . . . C00L C 0.4356(2) 0.3105(5) 0.5278(2) 0.0319(9) Uani 1 1 d . . . . . H00L H 0.4689 0.3867 0.5655 0.038 Uiso 1 1 calc R U . . . C00M C 0.4309(2) 0.1251(5) 0.5444(2) 0.0291(9) Uani 1 1 d . . . . . C00N C 0.3803(2) 0.0168(5) 0.4904(2) 0.0301(9) Uani 1 1 d . . . . . H00N H 0.3760 -0.1096 0.5023 0.036 Uiso 1 1 calc R U . . . C00O C 0.4774(2) 0.0355(6) 0.6198(2) 0.0365(9) Uani 1 1 d . . . . . C00P C 0.1765(2) 0.7423(5) -0.0893(2) 0.0355(10) Uani 1 1 d . . . . . H00A H 0.2291 0.7841 -0.0751 0.053 Uiso 1 1 calc R U . . . H00B H 0.1518 0.7974 -0.1426 0.053 Uiso 1 1 calc R U . . . H00M H 0.1754 0.6088 -0.0947 0.053 Uiso 1 1 calc R U . . . C00Q C 0.0519(2) 0.7436(6) -0.0401(2) 0.0428(10) Uani 1 1 d . . . . . H00O H 0.0482 0.6101 -0.0443 0.064 Uiso 1 1 calc R U . . . H00P H 0.0275 0.7986 -0.0936 0.064 Uiso 1 1 calc R U . . . H00Q H 0.0267 0.7863 0.0046 0.064 Uiso 1 1 calc R U . . . C00R C 0.2572(2) 1.0027(5) 0.1065(2) 0.0418(10) Uani 1 1 d . . . . . H00R H 0.2991 0.9304 0.0932 0.063 Uiso 1 1 calc R U . . . H00S H 0.2761 1.0836 0.1541 0.063 Uiso 1 1 calc R U . . . H00T H 0.2347 1.0764 0.0576 0.063 Uiso 1 1 calc R U . . . C00S C 0.1289(2) 0.9808(5) 0.1473(2) 0.0470(11) Uani 1 1 d . . . . . H00U H 0.1089 1.0597 0.0993 0.071 Uiso 1 1 calc R U . . . H00V H 0.1444 1.0560 0.1976 0.071 Uiso 1 1 calc R U . . . H00W H 0.0897 0.8944 0.1564 0.071 Uiso 1 1 calc R U . . . C00T C 0.5723(3) 0.0731(6) 0.7405(2) 0.0520(12) Uani 1 1 d . . . . . H00X H 0.6000 -0.0323 0.7244 0.078 Uiso 1 1 calc R U . . . H00Y H 0.5402 0.0335 0.7794 0.078 Uiso 1 1 calc R U . . . H H 0.6084 0.1651 0.7678 0.078 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 O001 0.0474(17) 0.0243(13) 0.0234(13) -0.0040(10) 0.0055(12) -0.0011(12) O002 0.0468(18) 0.0495(17) 0.0297(14) -0.0043(12) -0.0121(13) 0.0152(14) O003 0.0394(18) 0.0522(19) 0.0459(16) 0.0208(14) 0.0006(13) -0.0006(14) N004 0.0347(18) 0.0201(15) 0.0187(14) 0.0004(12) 0.0037(13) 0.0034(13) C005 0.028(2) 0.0180(17) 0.0237(18) -0.0068(14) 0.0073(16) -0.0023(15) C006 0.026(2) 0.0259(19) 0.0260(19) 0.0029(15) 0.0071(16) -0.0004(15) C007 0.025(2) 0.0244(19) 0.0228(18) -0.0021(15) 0.0048(15) -0.0005(15) C008 0.033(2) 0.0225(18) 0.0224(18) -0.0026(14) 0.0078(16) -0.0009(16) C009 0.0250(19) 0.0212(18) 0.0250(18) 0.0006(14) 0.0039(15) -0.0023(15) C00A 0.027(2) 0.0217(18) 0.0219(18) 0.0019(14) 0.0030(15) 0.0047(15) C00B 0.0247(19) 0.0160(17) 0.0235(18) -0.0044(14) 0.0053(15) 0.0024(14) C00C 0.028(2) 0.0264(19) 0.0203(18) -0.0005(14) 0.0020(15) 0.0042(16) C00D 0.038(2) 0.0197(18) 0.0262(19) -0.0036(14) 0.0012(17) 0.0017(16) C00E 0.030(2) 0.0265(19) 0.0220(19) 0.0048(15) 0.0003(16) 0.0026(16) C00F 0.031(2) 0.031(2) 0.0260(19) -0.0032(16) 0.0107(16) -0.0032(16) C00G 0.022(2) 0.032(2) 0.030(2) -0.0003(16) 0.0066(16) 0.0002(16) C00H 0.027(2) 0.031(2) 0.033(2) 0.0029(16) 0.0052(17) -0.0028(16) C00I 0.027(2) 0.033(2) 0.0251(19) 0.0017(15) 0.0028(16) -0.0043(16) C00J 0.023(2) 0.035(2) 0.030(2) -0.0046(16) 0.0057(17) -0.0027(16) C00K 0.033(2) 0.0245(19) 0.0248(19) 0.0024(15) 0.0080(16) -0.0001(16) C00L 0.029(2) 0.040(2) 0.0252(19) -0.0031(17) 0.0018(17) -0.0052(17) C00M 0.027(2) 0.039(2) 0.0234(19) 0.0034(16) 0.0098(16) 0.0075(17) C00N 0.029(2) 0.032(2) 0.0303(19) 0.0095(16) 0.0076(17) 0.0037(17) C00O 0.030(2) 0.052(3) 0.030(2) 0.0034(19) 0.0126(18) 0.010(2) C00P 0.050(3) 0.030(2) 0.028(2) 0.0055(16) 0.0111(18) 0.0050(18) C00Q 0.027(2) 0.057(3) 0.042(2) 0.0025(19) -0.0010(18) 0.001(2) C00R 0.037(3) 0.036(2) 0.048(2) 0.0004(19) -0.0037(19) -0.0085(19) C00S 0.054(3) 0.039(2) 0.050(3) -0.017(2) 0.013(2) 0.002(2) C00T 0.061(3) 0.060(3) 0.027(2) -0.0015(19) -0.011(2) 0.023(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O001 C007 1.234(4) . ? O002 C00O 1.336(5) . ? O002 C00T 1.453(4) . ? O003 C00O 1.206(4) . ? N004 C007 1.351(4) . ? N004 C00D 1.474(4) . ? N004 C00E 1.483(4) . ? C005 C008 1.429(4) . ? C005 C009 1.427(5) . ? C005 C00B 1.426(4) . ? C006 C009 1.488(4) . ? C006 C00H 1.389(5) . ? C006 C00I 1.388(4) . ? C007 C00A 1.507(4) . ? C008 H008 0.9500 . ? C008 C00F 1.362(5) . ? C009 C00G 1.374(4) . ? C00A C00B 1.423(4) . ? C00A C00K 1.360(5) . ? C00B C00C 1.417(4) . ? C00C H00C 0.9500 . ? C00C C00J 1.366(4) . ? C00D H00D 1.0000 . ? C00D C00R 1.526(5) . ? C00D C00S 1.532(5) . ? C00E H00E 1.0000 . ? C00E C00P 1.525(4) . ? C00E C00Q 1.522(5) . ? C00F H00F 0.9500 . ? C00F C00J 1.407(5) . ? C00G H00G 0.9500 . ? C00G C00K 1.399(4) . ? C00H H00H 0.9500 . ? C00H C00L 1.382(5) . ? C00I H00I 0.9500 . ? C00I C00N 1.391(5) . ? C00J H00J 0.9500 . ? C00K H00K 0.9500 . ? C00L H00L 0.9500 . ? C00L C00M 1.388(5) . ? C00M C00N 1.384(5) . ? C00M C00O 1.495(5) . ? C00N H00N 0.9500 . ? C00P H00A 0.9800 . ? C00P H00B 0.9800 . ? C00P H00M 0.9800 . ? C00Q H00O 0.9800 . ? C00Q H00P 0.9800 . ? C00Q H00Q 0.9800 . ? C00R H00R 0.9800 . ? C00R H00S 0.9800 . ? C00R H00T 0.9800 . ? C00S H00U 0.9800 . ? C00S H00V 0.9800 . ? C00S H00W 0.9800 . ? C00T H00X 0.9800 . ? C00T H00Y 0.9800 . ? C00T 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 C00O O002 C00T 115.1(3) . . ? C007 N004 C00D 122.1(3) . . ? C007 N004 C00E 119.9(3) . . ? C00D N004 C00E 117.8(3) . . ? C009 C005 C008 122.6(3) . . ? C00B C005 C008 117.8(3) . . ? C00B C005 C009 119.6(3) . . ? C00H C006 C009 120.7(3) . . ? C00I C006 C009 121.0(3) . . ? C00I C006 C00H 118.3(3) . . ? O001 C007 N004 123.6(3) . . ? O001 C007 C00A 118.6(3) . . ? N004 C007 C00A 117.8(3) . . ? C005 C008 H008 119.2 . . ? C00F C008 C005 121.5(3) . . ? C00F C008 H008 119.2 . . ? C005 C009 C006 122.2(3) . . ? C00G C009 C005 118.8(3) . . ? C00G C009 C006 119.0(3) . . ? C00B C00A C007 119.0(3) . . ? C00K C00A C007 121.1(3) . . ? C00K C00A C00B 119.7(3) . . ? C00A C00B C005 119.1(3) . . ? C00C C00B C005 119.0(3) . . ? C00C C00B C00A 121.9(3) . . ? C00B C00C H00C 119.4 . . ? C00J C00C C00B 121.2(3) . . ? C00J C00C H00C 119.4 . . ? N004 C00D H00D 107.6 . . ? N004 C00D C00R 111.5(3) . . ? N004 C00D C00S 110.8(3) . . ? C00R C00D H00D 107.6 . . ? C00R C00D C00S 111.6(3) . . ? C00S C00D H00D 107.6 . . ? N004 C00E H00E 106.6 . . ? N004 C00E C00P 112.2(3) . . ? N004 C00E C00Q 112.6(3) . . ? C00P C00E H00E 106.6 . . ? C00Q C00E H00E 106.6 . . ? C00Q C00E C00P 111.8(3) . . ? C008 C00F H00F 119.9 . . ? C008 C00F C00J 120.3(3) . . ? C00J C00F H00F 119.9 . . ? C009 C00G H00G 119.3 . . ? C009 C00G C00K 121.4(3) . . ? C00K C00G H00G 119.3 . . ? C006 C00H H00H 119.2 . . ? C00L C00H C006 121.5(3) . . ? C00L C00H H00H 119.2 . . ? C006 C00I H00I 119.7 . . ? C006 C00I C00N 120.6(3) . . ? C00N C00I H00I 119.7 . . ? C00C C00J C00F 120.2(3) . . ? C00C C00J H00J 119.9 . . ? C00F C00J H00J 119.9 . . ? C00A C00K C00G 121.3(3) . . ? C00A C00K H00K 119.3 . . ? C00G C00K H00K 119.3 . . ? C00H C00L H00L 120.2 . . ? C00H C00L C00M 119.6(3) . . ? C00M C00L H00L 120.2 . . ? C00L C00M C00O 122.8(3) . . ? C00N C00M C00L 119.6(3) . . ? C00N C00M C00O 117.6(3) . . ? C00I C00N H00N 119.9 . . ? C00M C00N C00I 120.3(3) . . ? C00M C00N H00N 119.9 . . ? O002 C00O C00M 112.4(3) . . ? O003 C00O O002 123.7(4) . . ? O003 C00O C00M 123.9(4) . . ? C00E C00P H00A 109.5 . . ? C00E C00P H00B 109.5 . . ? C00E C00P H00M 109.5 . . ? H00A C00P H00B 109.5 . . ? H00A C00P H00M 109.5 . . ? H00B C00P H00M 109.5 . . ? C00E C00Q H00O 109.5 . . ? C00E C00Q H00P 109.5 . . ? C00E C00Q H00Q 109.5 . . ? H00O C00Q H00P 109.5 . . ? H00O C00Q H00Q 109.5 . . ? H00P C00Q H00Q 109.5 . . ? C00D C00R H00R 109.5 . . ? C00D C00R H00S 109.5 . . ? C00D C00R H00T 109.5 . . ? H00R C00R H00S 109.5 . . ? H00R C00R H00T 109.5 . . ? H00S C00R H00T 109.5 . . ? C00D C00S H00U 109.5 . . ? C00D C00S H00V 109.5 . . ? C00D C00S H00W 109.5 . . ? H00U C00S H00V 109.5 . . ? H00U C00S H00W 109.5 . . ? H00V C00S H00W 109.5 . . ? O002 C00T H00X 109.5 . . ? O002 C00T H00Y 109.5 . . ? O002 C00T H 109.5 . . ? H00X C00T H00Y 109.5 . . ? H00X C00T H 109.5 . . ? H00Y C00T H 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O001 C007 C00A C00B -76.0(4) . . . . ? O001 C007 C00A C00K 99.1(4) . . . . ? N004 C007 C00A C00B 105.0(4) . . . . ? N004 C007 C00A C00K -79.9(4) . . . . ? C005 C008 C00F C00J -0.5(5) . . . . ? C005 C009 C00G C00K -1.5(5) . . . . ? C005 C00B C00C C00J -0.3(5) . . . . ? C006 C009 C00G C00K 176.9(3) . . . . ? C006 C00H C00L C00M 1.3(5) . . . . ? C006 C00I C00N C00M 0.1(5) . . . . ? C007 N004 C00D C00R 121.2(3) . . . . ? C007 N004 C00D C00S -113.8(4) . . . . ? C007 N004 C00E C00P -63.9(4) . . . . ? C007 N004 C00E C00Q 63.3(4) . . . . ? C007 C00A C00B C005 172.5(3) . . . . ? C007 C00A C00B C00C -7.4(4) . . . . ? C007 C00A C00K C00G -174.3(3) . . . . ? C008 C005 C009 C006 3.4(5) . . . . ? C008 C005 C009 C00G -178.2(3) . . . . ? C008 C005 C00B C00A -179.6(3) . . . . ? C008 C005 C00B C00C 0.3(4) . . . . ? C008 C00F C00J C00C 0.4(5) . . . . ? C009 C005 C008 C00F 177.9(3) . . . . ? C009 C005 C00B C00A 2.5(4) . . . . ? C009 C005 C00B C00C -177.6(3) . . . . ? C009 C006 C00H C00L -176.6(3) . . . . ? C009 C006 C00I C00N 175.9(3) . . . . ? C009 C00G C00K C00A 1.4(5) . . . . ? C00A C00B C00C C00J 179.6(3) . . . . ? C00B C005 C008 C00F 0.1(5) . . . . ? C00B C005 C009 C006 -178.9(3) . . . . ? C00B C005 C009 C00G -0.4(4) . . . . ? C00B C00A C00K C00G 0.8(5) . . . . ? C00B C00C C00J C00F 0.0(5) . . . . ? C00D N004 C007 O001 174.8(3) . . . . ? C00D N004 C007 C00A -6.2(4) . . . . ? C00D N004 C00E C00P 121.7(3) . . . . ? C00D N004 C00E C00Q -111.1(3) . . . . ? C00E N004 C007 O001 0.6(5) . . . . ? C00E N004 C007 C00A 179.6(3) . . . . ? C00E N004 C00D C00R -64.5(4) . . . . ? C00E N004 C00D C00S 60.5(4) . . . . ? C00H C006 C009 C005 -121.5(4) . . . . ? C00H C006 C009 C00G 60.1(4) . . . . ? C00H C006 C00I C00N -1.0(5) . . . . ? C00H C00L C00M C00N -2.2(5) . . . . ? C00H C00L C00M C00O 179.0(3) . . . . ? C00I C006 C009 C005 61.7(4) . . . . ? C00I C006 C009 C00G -116.7(4) . . . . ? C00I C006 C00H C00L 0.3(5) . . . . ? C00K C00A C00B C005 -2.7(4) . . . . ? C00K C00A C00B C00C 177.4(3) . . . . ? C00L C00M C00N C00I 1.5(5) . . . . ? C00L C00M C00O O002 -2.9(5) . . . . ? C00L C00M C00O O003 177.8(3) . . . . ? C00N C00M C00O O002 178.2(3) . . . . ? C00N C00M C00O O003 -1.0(5) . . . . ? C00O C00M C00N C00I -179.7(3) . . . . ? C00T O002 C00O O003 -0.9(5) . . . . ? C00T O002 C00O C00M 179.9(3) . . . . ? _shelx_res_file ; dm-skp2-150_mo.res created by SHELXL-2014/7 TITL dm-skp2-150_mo_a.res in P2(1)/c REM Old TITL DM-SKP2-150_Mo in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.324, Rweak 0.112, Alpha 0.043, Orientation as input REM Formula found by SHELXT: C25 N2 O2 CELL 0.71073 18.022 7.312 16.2331 90 101.134 90 ZERR 9 0.0018 0.0006 0.0014 0 0.009 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O UNIT 100 108 4 12 L.S. 20 PLAN 2 SIZE 0.062 0.078 0.08 TEMP -123.15 CONF BOND $H list 4 fmap 2 acta MORE -1 OMIT -3 50 OMIT -2 0 2 OMIT 1 0 2 OMIT 2 0 2 OMIT 0 0 2 REM REM REM WGHT 0.081400 0.430100 FVAR 0.53253 O001 4 0.157090 0.434844 0.028230 11.00000 0.04742 0.02428 = 0.02337 -0.00401 0.00554 -0.00112 O002 4 0.525475 0.151758 0.665962 11.00000 0.04683 0.04947 = 0.02968 -0.00430 -0.01205 0.01522 O003 4 0.472640 -0.124174 0.636803 11.00000 0.03936 0.05219 = 0.04594 0.02075 0.00065 -0.00057 N004 3 0.173837 0.735594 0.063847 11.00000 0.03466 0.02012 = 0.01868 0.00042 0.00373 0.00341 C005 1 0.217211 0.354941 0.302327 11.00000 0.02837 0.01801 = 0.02369 -0.00680 0.00732 -0.00231 C006 1 0.341484 0.276469 0.400644 11.00000 0.02646 0.02585 = 0.02604 0.00285 0.00711 -0.00041 C007 1 0.180998 0.554565 0.080185 11.00000 0.02487 0.02439 = 0.02282 -0.00208 0.00479 -0.00046 C008 1 0.172534 0.287463 0.359470 11.00000 0.03328 0.02246 = 0.02244 -0.00257 0.00778 -0.00093 AFIX 43 H008 2 0.197067 0.237194 0.411613 11.00000 -1.20000 AFIX 0 C009 1 0.297890 0.355596 0.321456 11.00000 0.02495 0.02122 = 0.02498 0.00063 0.00388 -0.00227 C00A 1 0.221636 0.497141 0.166314 11.00000 0.02735 0.02166 = 0.02188 0.00188 0.00297 0.00469 C00B 1 0.178643 0.429850 0.224704 11.00000 0.02465 0.01597 = 0.02350 -0.00438 0.00527 0.00244 C00C 1 0.098546 0.434820 0.207900 11.00000 0.02819 0.02636 = 0.02028 -0.00053 0.00205 0.00419 AFIX 43 H00C 2 0.072532 0.485180 0.156418 11.00000 -1.20000 AFIX 0 C00D 1 0.197421 0.874693 0.129377 11.00000 0.03835 0.01971 = 0.02619 -0.00364 0.00119 0.00166 AFIX 13 H00D 2 0.220783 0.809122 0.182081 11.00000 -1.20000 AFIX 0 C00E 1 0.134793 0.799393 -0.020103 11.00000 0.03023 0.02654 = 0.02197 0.00482 0.00030 0.00261 AFIX 13 H00E 2 0.135799 0.936091 -0.018350 11.00000 -1.20000 AFIX 0 C00F 1 0.095597 0.293536 0.340921 11.00000 0.03071 0.03144 = 0.02598 -0.00315 0.01071 -0.00319 AFIX 43 H00F 2 0.067176 0.246940 0.379838 11.00000 -1.20000 AFIX 0 C00G 1 0.336489 0.427795 0.263869 11.00000 0.02182 0.03236 = 0.02975 -0.00026 0.00663 0.00016 AFIX 43 H00G 2 0.390179 0.431418 0.276734 11.00000 -1.20000 AFIX 0 C00H 1 0.391713 0.383604 0.456095 11.00000 0.02729 0.03083 = 0.03255 0.00295 0.00519 -0.00280 AFIX 43 H00H 2 0.396001 0.510089 0.444483 11.00000 -1.20000 AFIX 0 C00I 1 0.335847 0.092222 0.418968 11.00000 0.02686 0.03307 = 0.02505 0.00170 0.00281 -0.00432 AFIX 43 H00I 2 0.301254 0.016891 0.382336 11.00000 -1.20000 AFIX 0 C00J 1 0.058026 0.368543 0.264351 11.00000 0.02334 0.03547 = 0.03008 -0.00460 0.00566 -0.00271 AFIX 43 H00J 2 0.004342 0.373115 0.251869 11.00000 -1.20000 AFIX 0 C00K 1 0.298455 0.496075 0.186715 11.00000 0.03334 0.02449 = 0.02479 0.00237 0.00798 -0.00009 AFIX 43 H00K 2 0.326859 0.542649 0.147776 11.00000 -1.20000 AFIX 0 C00L 1 0.435617 0.310480 0.527796 11.00000 0.02932 0.03966 = 0.02523 -0.00306 0.00177 -0.00517 AFIX 43 H00L 2 0.468854 0.386708 0.565501 11.00000 -1.20000 AFIX 0 C00M 1 0.430875 0.125093 0.544400 11.00000 0.02662 0.03927 = 0.02337 0.00338 0.00977 0.00755 C00N 1 0.380342 0.016761 0.490433 11.00000 0.02923 0.03170 = 0.03027 0.00948 0.00764 0.00367 AFIX 43 H00N 2 0.376041 -0.109615 0.502259 11.00000 -1.20000 AFIX 0 C00O 1 0.477368 0.035485 0.619839 11.00000 0.03020 0.05192 = 0.03022 0.00342 0.01260 0.00953 C00P 1 0.176475 0.742349 -0.089313 11.00000 0.05026 0.03016 = 0.02757 0.00554 0.01110 0.00495 AFIX 137 H00A 2 0.229065 0.784145 -0.075140 11.00000 -1.50000 H00B 2 0.151752 0.797420 -0.142613 11.00000 -1.50000 H00M 2 0.175389 0.608829 -0.094654 11.00000 -1.50000 AFIX 0 C00Q 1 0.051902 0.743646 -0.040136 11.00000 0.02708 0.05669 = 0.04155 0.00249 -0.00104 0.00137 AFIX 137 H00O 2 0.048153 0.610140 -0.044338 11.00000 -1.50000 H00P 2 0.027518 0.798553 -0.093606 11.00000 -1.50000 H00Q 2 0.026657 0.786346 0.004636 11.00000 -1.50000 AFIX 0 C00R 1 0.257214 1.002725 0.106511 11.00000 0.03708 0.03566 = 0.04790 0.00038 -0.00369 -0.00847 AFIX 137 H00R 2 0.299146 0.930410 0.093203 11.00000 -1.50000 H00S 2 0.276143 1.083617 0.154064 11.00000 -1.50000 H00T 2 0.234742 1.076351 0.057584 11.00000 -1.50000 AFIX 0 C00S 1 0.128937 0.980755 0.147295 11.00000 0.05381 0.03851 = 0.05012 -0.01733 0.01338 0.00190 AFIX 137 H00U 2 0.108944 1.059677 0.099344 11.00000 -1.50000 H00V 2 0.144364 1.056017 0.197644 11.00000 -1.50000 H00W 2 0.089703 0.894405 0.156355 11.00000 -1.50000 AFIX 0 C00T 1 0.572313 0.073106 0.740477 11.00000 0.06134 0.05993 = 0.02690 -0.00154 -0.01067 0.02350 AFIX 137 H00X 2 0.599959 -0.032309 0.724425 11.00000 -1.50000 H00Y 2 0.540182 0.033516 0.779431 11.00000 -1.50000 H 2 0.608384 0.165074 0.767823 11.00000 -1.50000 AFIX 0 HKLF 4 REM dm-skp2-150_mo_a.res in P2(1)/c REM R1 = 0.0703 for 2147 Fo > 4sig(Fo) and 0.1281 for all 3693 data REM 267 parameters refined using 0 restraints END WGHT 0.0815 0.3711 REM Highest difference peak 0.381, deepest hole -0.394, 1-sigma level 0.109 Q1 1 0.3801 0.9237 0.0959 11.00000 0.05 0.38 Q2 1 0.2145 -0.0688 0.3047 11.00000 0.05 0.38 ; _shelx_res_checksum 65562 _shelx_hkl_file ; -2 0 0 755.17 26.80 2 0 0 725.90 27.65 3 0 0 6709.79 103.52 -3 0 0 6747.09 98.24 4 0 0 1137.56 47.24 4 0 0 1081.55 48.60 -4 0 0 1105.40 48.56 -4 0 0 1064.51 45.34 -5 0 0 129.40 18.75 5 0 0 111.40 16.09 5 0 0 134.57 19.72 6 0 0 1436.08 65.24 6 0 0 1497.84 70.50 -6 0 0 1479.61 69.59 7 0 0 55.64 14.61 -7 0 0 54.49 14.17 7 0 0 55.27 14.85 8 0 0 1561.90 78.52 8 0 0 1579.48 83.45 -8 0 0 1612.20 84.78 9 0 0 145.42 26.33 -9 0 0 110.05 24.21 10 0 0 8.01 6.63 -10 0 0 16.04 12.73 11 0 0 38.53 15.02 -11 0 0 79.58 22.86 -12 0 0 11.92 9.72 12 0 0 31.61 14.25 13 0 0 -0.98 4.51 -13 0 0 -0.83 6.12 -14 0 0 134.15 33.39 14 0 0 141.86 32.30 -15 0 0 -1.75 8.36 15 0 0 10.62 11.81 -16 0 0 -3.16 8.11 16 0 0 -6.12 14.42 16 0 0 2.66 9.60 17 0 0 142.99 37.68 -17 0 0 82.42 30.37 17 0 0 81.87 35.96 18 0 0 84.37 29.29 -18 0 0 69.85 30.59 18 0 0 66.87 29.45 -19 0 0 6.85 7.67 19 0 0 -5.19 11.07 19 0 0 16.72 23.14 -20 0 0 47.14 24.56 20 0 0 19.41 11.92 20 0 0 9.09 12.61 21 0 0 128.78 40.28 21 0 0 116.54 45.39 -21 0 0 233.86 59.84 22 0 0 60.46 35.87 22 0 0 21.92 15.24 -22 0 0 59.67 32.50 23 0 0 476.13 85.37 -23 0 0 404.82 82.80 23 0 0 350.79 81.73 -24 0 0 25.05 26.92 24 0 0 -8.10 11.81 24 0 0 32.12 27.65 0 1 0 -1.14 1.79 0 -1 0 -0.95 1.76 0 -1 0 -0.83 1.76 -1 -1 0 606.67 24.34 1 1 0 641.39 32.79 1 1 0 548.82 23.24 -1 1 0 620.84 32.68 1 -1 0 579.80 29.95 1 1 0 567.96 29.44 2 1 0 1500.01 45.74 2 -1 0 1482.89 51.08 -2 -1 0 1525.75 46.19 2 1 0 1321.55 47.44 -2 1 0 1451.04 35.33 2 1 0 1259.63 48.98 -2 1 0 1465.77 55.83 -3 -1 0 96.17 13.62 -3 1 0 101.07 14.62 -3 -1 0 70.71 12.29 -3 1 0 87.53 15.26 3 1 0 87.40 13.93 3 -1 0 94.67 11.03 3 -1 0 77.23 12.80 3 -1 0 106.85 16.73 -3 1 0 90.40 10.54 3 1 0 97.31 12.94 -4 -1 0 1077.39 50.37 -4 1 0 1207.87 45.15 4 -1 0 1099.49 43.84 -4 -1 0 1072.46 52.27 -4 1 0 1067.48 52.22 4 -1 0 1128.23 59.74 4 1 0 1138.59 54.72 -4 1 0 1106.00 61.22 4 1 0 1192.64 53.06 4 -1 0 1090.52 53.14 5 -1 0 55.05 13.22 -5 1 0 56.59 14.27 -5 -1 0 57.54 13.09 5 1 0 54.64 12.25 5 -1 0 65.62 16.92 5 -1 0 53.82 10.89 -5 1 0 53.93 10.62 5 1 0 41.19 11.30 -5 -1 0 28.34 9.85 -5 1 0 42.50 13.67 6 1 0 -2.07 1.49 6 -1 0 0.92 2.84 6 1 0 2.67 4.98 -6 1 0 -2.26 3.04 -6 1 0 -0.54 1.75 6 -1 0 2.16 1.99 6 -1 0 9.54 6.07 -6 -1 0 8.41 6.18 -6 -1 0 6.42 5.83 7 -1 0 452.66 38.67 7 1 0 387.27 37.93 -7 -1 0 413.74 42.68 -7 -1 0 432.40 40.78 7 -1 0 352.69 38.03 -7 1 0 376.19 39.47 7 -1 0 426.11 46.87 7 1 0 399.17 40.03 -7 1 0 388.81 35.10 -8 -1 0 90.40 20.95 -8 1 0 97.68 18.54 8 -1 0 112.28 25.12 8 1 0 135.79 24.33 8 -1 0 95.45 18.66 -8 1 0 88.14 20.59 9 1 0 485.32 48.97 9 -1 0 546.32 49.15 -9 1 0 505.20 52.11 -9 -1 0 559.96 54.30 9 -1 0 436.83 54.70 10 -1 0 275.34 36.88 10 1 0 270.06 38.37 -10 1 0 244.62 38.24 10 -1 0 201.04 38.61 -10 -1 0 274.61 40.80 11 -1 0 204.54 40.65 -11 1 0 256.96 40.72 -11 -1 0 275.99 42.30 11 -1 0 228.54 35.40 11 1 0 221.40 37.06 -12 1 0 110.41 27.06 -12 -1 0 48.77 18.84 12 -1 0 92.87 25.14 12 -1 0 71.92 23.08 12 1 0 96.33 26.10 13 -1 0 2.09 3.28 -13 -1 0 9.68 9.50 13 1 0 4.63 7.13 -13 1 0 -4.60 6.32 -14 -1 0 83.70 26.41 -14 1 0 127.08 35.36 14 -1 0 107.61 34.24 14 1 0 59.36 21.26 14 -1 0 80.92 24.48 15 -1 0 3.08 6.57 -15 -1 0 25.29 16.16 -15 1 0 8.98 7.61 15 1 0 28.42 14.31 15 -1 0 25.89 15.97 16 -1 0 -4.85 4.37 -16 1 0 3.50 2.13 -16 -1 0 18.55 17.86 16 -1 0 9.33 16.26 16 1 0 13.15 14.42 17 1 0 62.56 24.45 -17 1 0 64.07 25.85 17 -1 0 85.40 29.62 17 -1 0 133.40 42.80 -17 -1 0 146.32 38.62 -18 -1 0 16.27 16.45 18 -1 0 19.43 20.54 18 -1 0 -9.35 12.11 -18 1 0 37.59 24.14 18 1 0 37.48 21.49 -19 1 0 43.35 21.07 19 -1 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-8.47 8.77 11 2 -21 11.53 16.36 10 2 -21 2.87 14.49 9 2 -21 70.66 35.13 8 2 -21 -8.31 14.37 7 2 -21 23.29 19.72 7 -2 -21 21.31 15.83 6 -2 -21 -2.29 11.73 6 2 -21 24.65 22.37 5 -2 -21 4.48 11.47 5 2 -21 82.10 39.72 4 -2 -21 19.03 21.23 4 2 -21 16.54 17.81 3 -2 -21 -16.09 19.85 3 2 -21 -4.40 10.43 2 -2 -21 -0.13 2.77 2 2 -21 18.89 18.76 -1 2 21 27.52 18.79 1 -2 -21 76.47 33.61 1 2 -21 31.53 27.61 0 2 21 -7.01 14.33 0 -2 -21 -13.98 18.23 0 2 -21 10.43 14.48 1 2 21 28.06 19.73 -1 -2 -21 42.68 28.26 -1 2 -21 -12.29 17.52 2 2 21 -6.24 13.37 -2 -2 -21 -6.60 17.62 3 2 21 9.10 14.26 -3 -2 -21 0.60 4.41 4 2 21 -10.57 5.27 8 3 -21 55.44 34.00 7 3 -21 -3.59 12.99 6 3 -21 43.77 32.59 5 3 -21 -11.60 15.35 4 3 -21 14.40 21.61 3 3 -21 4.79 7.85 2 3 -21 -2.99 11.81 -1 3 21 0.66 8.82 0 3 21 -6.76 12.06 1 3 21 36.89 28.67 2 3 21 -1.29 7.74 3 3 21 35.03 24.24 4 3 21 -11.02 16.04 14 0 -22 20.85 19.14 13 0 -22 3.64 5.64 12 0 -22 15.83 10.22 11 0 -22 35.55 25.57 10 0 -22 -15.91 17.02 9 0 -22 40.48 28.87 8 0 -22 -12.86 14.30 7 0 -22 -4.09 12.84 6 0 -22 14.75 16.90 5 0 -22 61.17 34.27 4 0 -22 145.71 47.92 3 0 -22 -13.07 20.80 2 0 -22 12.48 20.46 1 0 -22 85.82 37.72 0 0 -22 -7.39 13.45 -1 0 -22 -22.35 25.92 11 1 -22 -7.43 4.64 11 -1 -22 1.74 13.63 10 1 -22 25.40 22.97 10 -1 -22 -4.63 12.95 9 1 -22 8.93 15.06 9 -1 -22 -4.91 7.88 8 1 -22 30.29 25.11 8 -1 -22 0.81 16.47 7 1 -22 11.44 7.69 7 -1 -22 4.80 16.04 6 -1 -22 15.34 14.25 6 1 -22 1.56 10.46 5 -1 -22 41.40 25.73 5 1 -22 -18.92 24.38 4 -1 -22 1.73 15.00 4 1 -22 8.07 11.26 3 -1 -22 13.61 12.93 3 1 -22 18.98 16.63 2 -1 -22 3.58 16.58 2 1 -22 -34.64 29.99 1 -1 -22 56.11 35.54 1 1 -22 36.08 24.15 0 -1 -22 41.78 25.89 0 1 -22 31.91 24.92 1 1 22 32.10 26.93 -1 -1 -22 18.04 18.56 -2 -1 -22 56.77 31.47 4 -2 -22 -7.99 4.52 3 -2 -22 10.51 13.34 2 -2 -22 -16.14 17.56 1 -2 -22 25.28 26.49 0 2 22 19.77 23.56 0 -2 -22 12.51 13.89 1 2 22 12.69 13.85 -1 -2 -22 11.46 15.50 -2 -2 -22 39.12 26.24 -3 -2 -22 -31.96 28.11 10 0 -23 -8.46 3.64 9 0 -23 25.47 23.27 8 0 -23 23.44 19.85 7 0 -23 9.62 16.34 6 0 -23 15.38 22.21 5 0 -23 17.83 21.40 4 0 -23 -6.46 17.66 3 0 -23 18.51 21.82 8 -1 -23 -12.33 10.54 7 -1 -23 17.43 21.55 6 -1 -23 1.94 6.37 5 -1 -23 7.86 13.20 4 -1 -23 10.70 9.52 3 -1 -23 2.69 10.37 2 -1 -23 27.91 28.92 1 -1 -23 -2.60 49.03 TITL DM-SKP2-150_Mo in P2(1)/c REM P2(1)/c (#14 in standard setting) CELL 0.71073 18.021955 7.311996 16.233145 90.0000 101.1338 90.0000 ZERR 9.00 0.001832 0.000621 0.001428 0.0000 0.0094 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N O UNIT 99.00 90.00 9.00 9.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 7258 _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 1.505 _oxdiff_exptl_absorpt_empirical_full_min 0.839