####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_moc93sol1 _audit_block_doi 10.5517/ccdc.csd.cc2dj7nv _database_code_depnum_ccdc_archive 'CCDC 2220147' loop_ _audit_author_name _audit_author_address 'Jakob Kljun' 'University of Ljubljana' _audit_update_record ; 2022-11-16 deposited with the CCDC. 2023-02-07 downloaded from the CCDC. ; _audit_creation_date 2022-10-25 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _shelx_SHELXL_version_number 2018/3 _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C27 H24 Cu F3 N6 O12 S, H2 O' _chemical_formula_sum 'C27 H26 Cu F3 N6 O13 S' _chemical_formula_weight 795.14 _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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' S S 0.1246 0.1234 '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 triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.2856(3) _cell_length_b 12.1191(5) _cell_length_c 19.2393(6) _cell_angle_alpha 82.105(3) _cell_angle_beta 86.220(3) _cell_angle_gamma 77.071(3) _cell_volume 1863.83(12) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6040 _cell_measurement_temperature 150.05(10) _cell_measurement_theta_max 29.2120 _cell_measurement_theta_min 3.1880 _shelx_estimated_absorpt_T_max 0.931 _shelx_estimated_absorpt_T_min 0.869 _exptl_absorpt_coefficient_mu 0.723 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.95122 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'dull light blue' _exptl_crystal_colour_lustre dull _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary blue _exptl_crystal_density_diffrn 1.417 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 812 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0272 _diffrn_reflns_av_unetI/netI 0.0516 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.835 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 14431 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.835 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.459 _diffrn_reflns_theta_min 2.581 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.05(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.4933 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.835 _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 -44.00 20.00 1.00 14.72 -- -11.01 77.00 120.00 64 2 \w -34.00 56.00 1.00 14.72 -- -11.01 37.00 0.00 90 3 \w -13.00 25.00 1.00 14.72 -- -11.01 -99.00 0.00 38 4 \w -35.00 52.00 1.00 14.72 -- -11.01 57.00-120.00 87 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0423338000 _diffrn_orient_matrix_UB_12 0.0343808000 _diffrn_orient_matrix_UB_13 0.0157868000 _diffrn_orient_matrix_UB_21 -0.0763988000 _diffrn_orient_matrix_UB_22 0.0289814000 _diffrn_orient_matrix_UB_23 0.0142310000 _diffrn_orient_matrix_UB_31 0.0097957000 _diffrn_orient_matrix_UB_32 -0.0405244000 _diffrn_orient_matrix_UB_33 0.0305848000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 7132 _reflns_number_total 8653 _reflns_odcompleteness_completeness 99.58 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _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 1.171.40.68a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _refine_diff_density_max 0.402 _refine_diff_density_min -0.435 _refine_diff_density_rms 0.062 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 468 _refine_ls_number_reflns 8653 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0508 _refine_ls_R_factor_gt 0.0390 _refine_ls_restrained_S_all 1.026 _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^)+(0.0313P)^2^+0.8339P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0861 _refine_ls_wR_factor_ref 0.0916 _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, All O(H,H) groups 2.a Free rotating group: O1W(H1WA,H1WB) 2.b Rotating group: O1C(H1CA,H1CB) 2.c Aromatic/amide H refined with riding coordinates: C2A(H2A), C5A(H5A), C2B(H2B), C12A(H12A), C12B(H12B), C9B(H9B), C5B(H5B), C11B(H11B), C9A(H9A), C11A(H11A) 2.d Idealised Me refined as rotating group: C20A(H20A,H20B,H20C), C16A(H16A,H16B,H16C), C20B(H20D,H20E,H20F), C16B(H16D, H16E,H16F) ; _atom_sites_solution_hydrogens mixed _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 Cu1 Cu 0.52379(3) 0.65781(2) 0.71416(2) 0.01636(7) Uani 1 1 d . . . . . S2D S 0.21707(7) 0.51496(5) 0.67237(3) 0.02415(12) Uani 1 1 d . . . . . O1C O 0.37135(18) 0.78467(11) 0.75547(7) 0.0179(3) Uani 1 1 d . . . . . H1CA H 0.404204 0.792029 0.796289 0.027 Uiso 1 1 d R U . . . H1CB H 0.274374 0.768781 0.765120 0.027 Uiso 1 1 d R U . . . O15A O 0.13660(19) 1.02077(12) 0.55671(8) 0.0256(3) Uani 1 1 d . . . . . O14A O 0.2962(2) 1.06339(13) 0.46242(8) 0.0282(4) Uani 1 1 d . . . . . O19A O 0.5878(2) 0.88682(13) 0.37379(8) 0.0291(4) Uani 1 1 d . . . . . O1D O 0.28682(19) 0.57483(13) 0.71928(8) 0.0263(3) Uani 1 1 d . . . . . O19B O 0.8579(2) 0.26998(13) 0.98507(8) 0.0300(4) Uani 1 1 d . . . . . O14B O 0.5049(2) 0.33201(14) 1.01159(8) 0.0316(4) Uani 1 1 d . . . . . O18B O 0.8403(2) 0.41908(14) 1.04472(8) 0.0315(4) Uani 1 1 d . . . . . N1A N 0.4771(2) 0.72926(13) 0.61556(8) 0.0157(3) Uani 1 1 d . . . . . O15B O 0.3776(2) 0.33567(14) 0.91153(8) 0.0306(4) Uani 1 1 d . . . . . N1B N 0.6045(2) 0.57623(14) 0.80824(8) 0.0166(3) Uani 1 1 d . . . . . O4D O 0.3271(2) 0.47784(17) 0.61547(9) 0.0398(4) Uani 1 1 d . . . . . N7A N 0.6526(2) 0.53003(14) 0.66228(9) 0.0183(4) Uani 1 1 d . . . . . N7B N 0.7430(2) 0.73285(14) 0.73081(9) 0.0183(4) Uani 1 1 d . . . . . F6D F 0.1509(2) 0.31185(13) 0.69298(10) 0.0577(5) Uani 1 1 d . . . . . F8D F 0.3536(3) 0.32995(13) 0.75138(10) 0.0634(5) Uani 1 1 d . . . . . O3D O 0.0489(2) 0.56428(16) 0.65532(10) 0.0414(5) Uani 1 1 d . . . . . O18A O 0.3188(2) 0.88778(16) 0.36699(8) 0.0391(4) Uani 1 1 d . . . . . N10B N 1.0400(2) 0.78020(15) 0.76301(9) 0.0230(4) Uani 1 1 d . . . . . F7D F 0.1046(3) 0.40337(16) 0.78353(10) 0.0721(6) Uani 1 1 d . . . . . C8B C 0.8275(3) 0.67567(17) 0.78691(10) 0.0168(4) Uani 1 1 d . . . . . C6B C 0.7497(3) 0.58933(17) 0.83009(10) 0.0169(4) Uani 1 1 d . . . . . C6A C 0.5606(2) 0.66936(17) 0.56504(10) 0.0173(4) Uani 1 1 d . . . . . C3A C 0.3616(2) 0.87939(17) 0.52747(10) 0.0172(4) Uani 1 1 d . . . . . C2A C 0.3790(2) 0.83080(16) 0.59668(10) 0.0167(4) Uani 1 1 d . . . . . H2A H 0.319687 0.870723 0.631547 0.020 Uiso 1 1 calc R U . . . C4B C 0.7378(3) 0.44813(17) 0.92927(10) 0.0190(4) Uani 1 1 d . . . . . C5A C 0.5518(3) 0.71309(17) 0.49446(10) 0.0194(4) Uani 1 1 d . . . . . H5A H 0.611285 0.671235 0.460466 0.023 Uiso 1 1 calc R U . . . N10A N 0.8087(3) 0.36808(17) 0.57628(10) 0.0382(5) Uani 1 1 d . . . . . C13A C 0.2621(3) 0.99793(18) 0.51079(11) 0.0207(4) Uani 1 1 d . . . . . C2B C 0.5246(3) 0.50325(17) 0.84625(10) 0.0194(4) Uani 1 1 d . . . . . H2B H 0.423071 0.496598 0.831319 0.023 Uiso 1 1 calc R U . . . C4A C 0.4530(3) 0.81994(17) 0.47552(10) 0.0180(4) Uani 1 1 d . . . . . C12A C 0.7259(3) 0.42470(18) 0.68880(11) 0.0250(5) Uani 1 1 d . . . . . H12A H 0.726369 0.404746 0.737228 0.030 Uiso 1 1 calc R U . . . C3B C 0.5867(3) 0.43700(17) 0.90704(10) 0.0184(4) Uani 1 1 d . . . . . C17A C 0.4423(3) 0.86918(18) 0.39889(11) 0.0226(5) Uani 1 1 d . . . . . C8A C 0.6558(3) 0.55489(17) 0.59188(10) 0.0188(4) Uani 1 1 d . . . . . C12B C 0.8055(3) 0.81426(18) 0.69250(11) 0.0240(5) Uani 1 1 d . . . . . H12B H 0.749823 0.855170 0.653413 0.029 Uiso 1 1 calc R U . . . C9B C 0.9779(3) 0.69789(18) 0.80118(11) 0.0201(4) Uani 1 1 d . . . . . H9B H 1.037339 0.654116 0.838506 0.024 Uiso 1 1 calc R U . . . C5B C 0.8194(3) 0.52564(17) 0.89089(10) 0.0193(4) Uani 1 1 d . . . . . H5B H 0.919620 0.535128 0.905532 0.023 Uiso 1 1 calc R U . . . C13B C 0.4872(3) 0.36157(18) 0.94965(11) 0.0226(5) Uani 1 1 d . . . . . C11B C 0.9519(3) 0.83947(19) 0.70963(12) 0.0265(5) Uani 1 1 d . . . . . H11B H 0.989536 0.899449 0.683055 0.032 Uiso 1 1 calc R U . . . C17B C 0.8164(3) 0.37780(19) 0.99418(11) 0.0227(5) Uani 1 1 d . . . . . C9A C 0.7365(3) 0.47427(19) 0.54987(12) 0.0301(5) Uani 1 1 d . . . . . H9A H 0.740732 0.494565 0.501487 0.036 Uiso 1 1 calc R U . . . C11A C 0.8012(3) 0.3447(2) 0.64555(12) 0.0335(6) Uani 1 1 d . . . . . H11A H 0.848546 0.271412 0.665873 0.040 Uiso 1 1 calc R U . . . C20A C 0.5935(4) 0.9330(2) 0.29961(12) 0.0398(7) Uani 1 1 d . . . . . H20A H 0.555423 0.884266 0.272060 0.060 Uiso 1 1 calc R U . . . H20B H 0.705352 0.937115 0.285101 0.060 Uiso 1 1 calc R U . . . H20C H 0.523552 1.008088 0.292957 0.060 Uiso 1 1 calc R U . . . C16A C 0.0418(3) 1.13799(19) 0.54859(14) 0.0342(6) Uani 1 1 d . . . . . H16A H 0.009022 1.159825 0.500840 0.051 Uiso 1 1 calc R U . . . H16B H 0.108850 1.187491 0.560261 0.051 Uiso 1 1 calc R U . . . H16C H -0.055061 1.144026 0.579299 0.051 Uiso 1 1 calc R U . . . C20B C 0.9234(4) 0.1885(2) 1.04475(13) 0.0393(6) Uani 1 1 d . . . . . H20D H 0.954649 0.113365 1.030769 0.059 Uiso 1 1 calc R U . . . H20E H 0.840112 0.189623 1.081924 0.059 Uiso 1 1 calc R U . . . H20F H 1.018730 0.208859 1.060916 0.059 Uiso 1 1 calc R U . . . C5D C 0.2053(4) 0.3828(2) 0.72815(15) 0.0410(6) Uani 1 1 d . . . . . C16B C 0.2701(4) 0.2669(3) 0.94840(16) 0.0550(9) Uani 1 1 d . . . . . H16D H 0.192274 0.255890 0.916579 0.082 Uiso 1 1 calc R U . . . H16E H 0.211311 0.304881 0.986160 0.082 Uiso 1 1 calc R U . . . H16F H 0.335107 0.194184 0.967020 0.082 Uiso 1 1 calc R U . . . O1W O 0.5034(3) 0.82799(16) 0.86681(9) 0.0398(4) Uani 1 1 d G . . . . H1WA H 0.424057 0.880183 0.879116 0.060 Uiso 1 1 d G U . . . H1WB H 0.582149 0.861739 0.854478 0.060 Uiso 1 1 d G 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 Cu1 0.01839(13) 0.01636(13) 0.01319(12) -0.00047(9) -0.00428(9) -0.00116(10) S2D 0.0214(3) 0.0268(3) 0.0253(3) -0.0091(2) -0.0052(2) -0.0027(2) O1C 0.0184(7) 0.0205(7) 0.0158(7) -0.0031(5) -0.0017(6) -0.0053(6) O15A 0.0263(8) 0.0184(8) 0.0279(8) -0.0036(6) -0.0013(7) 0.0044(6) O14A 0.0345(9) 0.0217(8) 0.0251(8) 0.0065(6) -0.0059(7) -0.0034(7) O19A 0.0341(10) 0.0311(9) 0.0180(8) 0.0030(6) 0.0037(7) -0.0039(7) O1D 0.0265(9) 0.0279(9) 0.0275(8) -0.0116(6) -0.0022(7) -0.0069(7) O19B 0.0389(10) 0.0236(9) 0.0225(8) 0.0039(6) -0.0071(7) 0.0011(7) O14B 0.0383(10) 0.0358(10) 0.0212(8) 0.0037(7) 0.0000(7) -0.0139(8) O18B 0.0443(11) 0.0324(9) 0.0202(8) 0.0012(7) -0.0150(7) -0.0117(8) N1A 0.0182(9) 0.0131(8) 0.0155(8) -0.0021(6) -0.0024(7) -0.0019(7) O15B 0.0337(9) 0.0374(10) 0.0266(8) -0.0012(7) -0.0003(7) -0.0222(8) N1B 0.0156(8) 0.0194(9) 0.0146(8) -0.0003(6) -0.0025(7) -0.0037(7) O4D 0.0353(10) 0.0609(12) 0.0291(9) -0.0223(8) 0.0025(8) -0.0136(9) N7A 0.0190(9) 0.0164(9) 0.0190(9) -0.0023(7) -0.0060(7) -0.0012(7) N7B 0.0166(9) 0.0207(9) 0.0169(8) -0.0014(7) -0.0011(7) -0.0028(7) F6D 0.0593(12) 0.0333(9) 0.0887(13) -0.0193(8) -0.0178(10) -0.0162(8) F8D 0.0810(14) 0.0312(9) 0.0760(13) -0.0027(8) -0.0451(11) 0.0016(9) O3D 0.0272(10) 0.0425(11) 0.0547(12) -0.0139(9) -0.0173(8) 0.0014(8) O18A 0.0428(11) 0.0547(12) 0.0217(9) 0.0065(8) -0.0132(8) -0.0182(9) N10B 0.0196(9) 0.0238(10) 0.0267(10) -0.0035(7) -0.0003(8) -0.0068(8) F7D 0.1063(17) 0.0567(12) 0.0575(12) -0.0045(9) 0.0288(11) -0.0369(12) C8B 0.0179(10) 0.0170(10) 0.0148(9) -0.0023(7) -0.0018(8) -0.0016(8) C6B 0.0185(10) 0.0181(10) 0.0135(9) -0.0022(7) -0.0007(8) -0.0028(8) C6A 0.0154(10) 0.0183(10) 0.0181(10) -0.0043(8) -0.0029(8) -0.0017(8) C3A 0.0149(10) 0.0178(10) 0.0188(10) -0.0020(8) -0.0041(8) -0.0027(8) C2A 0.0172(10) 0.0161(10) 0.0163(10) -0.0033(7) -0.0018(8) -0.0016(8) C4B 0.0206(11) 0.0194(10) 0.0160(10) -0.0010(8) -0.0032(8) -0.0022(8) C5A 0.0203(11) 0.0205(11) 0.0173(10) -0.0049(8) 0.0004(8) -0.0029(8) N10A 0.0554(15) 0.0230(11) 0.0285(11) -0.0078(8) -0.0098(10) 0.0128(10) C13A 0.0227(11) 0.0203(11) 0.0192(10) -0.0037(8) -0.0078(9) -0.0018(9) C2B 0.0185(10) 0.0234(11) 0.0182(10) -0.0020(8) -0.0046(8) -0.0073(9) C4A 0.0203(11) 0.0193(10) 0.0157(10) -0.0013(8) -0.0050(8) -0.0064(8) C12A 0.0296(12) 0.0215(11) 0.0214(11) -0.0008(8) -0.0105(9) 0.0012(9) C3B 0.0205(11) 0.0176(10) 0.0167(10) -0.0026(8) -0.0003(8) -0.0029(8) C17A 0.0333(13) 0.0170(11) 0.0167(10) -0.0019(8) -0.0030(9) -0.0034(9) C8A 0.0190(10) 0.0192(10) 0.0181(10) -0.0037(8) -0.0036(8) -0.0022(8) C12B 0.0237(11) 0.0222(11) 0.0239(11) 0.0056(9) -0.0037(9) -0.0050(9) C9B 0.0185(10) 0.0218(11) 0.0205(10) -0.0026(8) -0.0024(8) -0.0047(8) C5B 0.0191(11) 0.0227(11) 0.0170(10) -0.0019(8) -0.0049(8) -0.0055(9) C13B 0.0234(11) 0.0227(11) 0.0220(11) -0.0031(8) -0.0009(9) -0.0055(9) C11B 0.0265(12) 0.0217(11) 0.0300(12) 0.0049(9) -0.0015(10) -0.0076(9) C17B 0.0195(11) 0.0278(12) 0.0204(11) 0.0037(9) -0.0035(9) -0.0076(9) C9A 0.0407(14) 0.0244(12) 0.0197(11) -0.0045(9) -0.0038(10) 0.0061(10) C11A 0.0448(15) 0.0204(12) 0.0301(13) -0.0024(9) -0.0149(11) 0.0074(11) C20A 0.0633(19) 0.0326(14) 0.0180(12) 0.0043(10) 0.0109(12) -0.0072(13) C16A 0.0315(14) 0.0203(12) 0.0470(15) -0.0081(10) -0.0070(11) 0.0065(10) C20B 0.0486(17) 0.0311(14) 0.0304(13) 0.0136(11) -0.0095(12) -0.0004(12) C5D 0.0454(17) 0.0295(14) 0.0522(17) -0.0155(12) -0.0064(14) -0.0095(12) C16B 0.062(2) 0.068(2) 0.0508(18) -0.0024(15) 0.0028(15) -0.0514(18) O1W 0.0466(12) 0.0507(12) 0.0274(9) -0.0064(8) -0.0043(9) -0.0199(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 O1C 1.9812(14) . ? Cu1 O1D 2.3889(16) . ? Cu1 N1A 1.9983(15) . ? Cu1 N1B 2.0182(16) . ? Cu1 N7A 2.0195(17) . ? Cu1 N7B 2.2641(17) . ? S2D O1D 1.4530(16) . ? S2D O4D 1.4324(17) . ? S2D O3D 1.4282(17) . ? S2D C5D 1.820(3) . ? O1C H1CA 0.8702 . ? O1C H1CB 0.8700 . ? O15A C13A 1.325(3) . ? O15A C16A 1.454(3) . ? O14A C13A 1.199(3) . ? O19A C17A 1.320(3) . ? O19A C20A 1.461(3) . ? O19B C17B 1.308(3) . ? O19B C20B 1.456(3) . ? O14B C13B 1.205(2) . ? O18B C17B 1.199(3) . ? N1A C6A 1.353(3) . ? N1A C2A 1.333(2) . ? O15B C13B 1.319(3) . ? O15B C16B 1.441(3) . ? N1B C6B 1.349(3) . ? N1B C2B 1.333(3) . ? N7A C12A 1.332(3) . ? N7A C8A 1.346(3) . ? N7B C8B 1.346(2) . ? N7B C12B 1.327(3) . ? F6D C5D 1.332(3) . ? F8D C5D 1.327(3) . ? O18A C17A 1.190(3) . ? N10B C9B 1.334(3) . ? N10B C11B 1.329(3) . ? F7D C5D 1.325(3) . ? C8B C6B 1.481(3) . ? C8B C9B 1.384(3) . ? C6B C5B 1.392(3) . ? C6A C5A 1.389(3) . ? C6A C8A 1.477(3) . ? C3A C2A 1.383(3) . ? C3A C13A 1.491(3) . ? C3A C4A 1.395(3) . ? C2A H2A 0.9300 . ? C4B C3B 1.389(3) . ? C4B C5B 1.383(3) . ? C4B C17B 1.509(3) . ? C5A H5A 0.9300 . ? C5A C4A 1.384(3) . ? N10A C9A 1.337(3) . ? N10A C11A 1.324(3) . ? C2B H2B 0.9300 . ? C2B C3B 1.383(3) . ? C4A C17A 1.513(3) . ? C12A H12A 0.9300 . ? C12A C11A 1.380(3) . ? C3B C13B 1.493(3) . ? C8A C9A 1.382(3) . ? C12B H12B 0.9300 . ? C12B C11B 1.386(3) . ? C9B H9B 0.9300 . ? C5B H5B 0.9300 . ? C11B H11B 0.9300 . ? C9A H9A 0.9300 . ? C11A H11A 0.9300 . ? C20A H20A 0.9600 . ? C20A H20B 0.9600 . ? C20A H20C 0.9600 . ? C16A H16A 0.9600 . ? C16A H16B 0.9600 . ? C16A H16C 0.9600 . ? C20B H20D 0.9600 . ? C20B H20E 0.9600 . ? C20B H20F 0.9600 . ? C16B H16D 0.9600 . ? C16B H16E 0.9600 . ? C16B H16F 0.9600 . ? O1W H1WA 0.8501 . ? O1W H1WB 0.8498 . ? 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 O1C Cu1 O1D 84.90(6) . . ? O1C Cu1 N1A 93.39(6) . . ? O1C Cu1 N1B 93.70(6) . . ? O1C Cu1 N7A 171.64(6) . . ? O1C Cu1 N7B 90.49(6) . . ? N1A Cu1 O1D 90.90(6) . . ? N1A Cu1 N1B 171.63(7) . . ? N1A Cu1 N7A 80.63(7) . . ? N1A Cu1 N7B 98.69(6) . . ? N1B Cu1 O1D 94.16(6) . . ? N1B Cu1 N7A 92.75(7) . . ? N1B Cu1 N7B 76.81(6) . . ? N7A Cu1 O1D 89.33(6) . . ? N7A Cu1 N7B 96.16(7) . . ? N7B Cu1 O1D 169.60(5) . . ? O1D S2D C5D 101.55(11) . . ? O4D S2D O1D 114.11(10) . . ? O4D S2D C5D 103.61(12) . . ? O3D S2D O1D 114.80(10) . . ? O3D S2D O4D 116.30(11) . . ? O3D S2D C5D 103.89(13) . . ? Cu1 O1C H1CA 110.7 . . ? Cu1 O1C H1CB 110.6 . . ? H1CA O1C H1CB 103.3 . . ? C13A O15A C16A 115.32(18) . . ? C17A O19A C20A 115.34(19) . . ? S2D O1D Cu1 134.95(9) . . ? C17B O19B C20B 117.47(18) . . ? C6A N1A Cu1 115.32(13) . . ? C2A N1A Cu1 125.65(13) . . ? C2A N1A C6A 118.95(17) . . ? C13B O15B C16B 116.09(19) . . ? C6B N1B Cu1 118.77(13) . . ? C2B N1B Cu1 121.46(13) . . ? C2B N1B C6B 119.55(16) . . ? C12A N7A Cu1 128.20(15) . . ? C12A N7A C8A 117.25(18) . . ? C8A N7A Cu1 114.46(13) . . ? C8B N7B Cu1 111.08(13) . . ? C12B N7B Cu1 131.23(14) . . ? C12B N7B C8B 117.45(18) . . ? C11B N10B C9B 116.91(19) . . ? N7B C8B C6B 115.71(18) . . ? N7B C8B C9B 120.50(19) . . ? C9B C8B C6B 123.78(18) . . ? N1B C6B C8B 116.50(16) . . ? N1B C6B C5B 120.94(18) . . ? C5B C6B C8B 122.55(18) . . ? N1A C6A C5A 121.65(18) . . ? N1A C6A C8A 114.06(17) . . ? C5A C6A C8A 124.28(18) . . ? C2A C3A C13A 119.76(18) . . ? C2A C3A C4A 118.29(18) . . ? C4A C3A C13A 121.58(18) . . ? N1A C2A C3A 122.84(18) . . ? N1A C2A H2A 118.6 . . ? C3A C2A H2A 118.6 . . ? C3B C4B C17B 121.96(19) . . ? C5B C4B C3B 119.30(18) . . ? C5B C4B C17B 118.73(18) . . ? C6A C5A H5A 120.5 . . ? C4A C5A C6A 118.94(19) . . ? C4A C5A H5A 120.5 . . ? C11A N10A C9A 116.1(2) . . ? O15A C13A C3A 111.43(18) . . ? O14A C13A O15A 125.5(2) . . ? O14A C13A C3A 123.1(2) . . ? N1B C2B H2B 118.7 . . ? N1B C2B C3B 122.59(19) . . ? C3B C2B H2B 118.7 . . ? C3A C4A C17A 121.03(18) . . ? C5A C4A C3A 119.26(18) . . ? C5A C4A C17A 119.70(18) . . ? N7A C12A H12A 119.5 . . ? N7A C12A C11A 121.0(2) . . ? C11A C12A H12A 119.5 . . ? C4B C3B C13B 121.35(18) . . ? C2B C3B C4B 118.34(19) . . ? C2B C3B C13B 120.19(19) . . ? O19A C17A C4A 110.27(18) . . ? O18A C17A O19A 126.14(19) . . ? O18A C17A C4A 123.6(2) . . ? N7A C8A C6A 115.06(17) . . ? N7A C8A C9A 120.52(19) . . ? C9A C8A C6A 124.34(19) . . ? N7B C12B H12B 119.4 . . ? N7B C12B C11B 121.29(19) . . ? C11B C12B H12B 119.4 . . ? N10B C9B C8B 121.97(19) . . ? N10B C9B H9B 119.0 . . ? C8B C9B H9B 119.0 . . ? C6B C5B H5B 120.4 . . ? C4B C5B C6B 119.25(19) . . ? C4B C5B H5B 120.4 . . ? O14B C13B O15B 125.6(2) . . ? O14B C13B C3B 122.7(2) . . ? O15B C13B C3B 111.60(17) . . ? N10B C11B C12B 121.7(2) . . ? N10B C11B H11B 119.1 . . ? C12B C11B H11B 119.1 . . ? O19B C17B C4B 110.16(18) . . ? O18B C17B O19B 126.91(19) . . ? O18B C17B C4B 122.9(2) . . ? N10A C9A C8A 122.4(2) . . ? N10A C9A H9A 118.8 . . ? C8A C9A H9A 118.8 . . ? N10A C11A C12A 122.7(2) . . ? N10A C11A H11A 118.7 . . ? C12A C11A H11A 118.7 . . ? O19A C20A H20A 109.5 . . ? O19A C20A H20B 109.5 . . ? O19A C20A H20C 109.5 . . ? H20A C20A H20B 109.5 . . ? H20A C20A H20C 109.5 . . ? H20B C20A H20C 109.5 . . ? O15A C16A H16A 109.5 . . ? O15A C16A H16B 109.5 . . ? O15A C16A H16C 109.5 . . ? H16A C16A H16B 109.5 . . ? H16A C16A H16C 109.5 . . ? H16B C16A H16C 109.5 . . ? O19B C20B H20D 109.5 . . ? O19B C20B H20E 109.5 . . ? O19B C20B H20F 109.5 . . ? H20D C20B H20E 109.5 . . ? H20D C20B H20F 109.5 . . ? H20E C20B H20F 109.5 . . ? F6D C5D S2D 111.0(2) . . ? F8D C5D S2D 110.6(2) . . ? F8D C5D F6D 107.8(2) . . ? F7D C5D S2D 110.74(19) . . ? F7D C5D F6D 108.7(2) . . ? F7D C5D F8D 107.8(2) . . ? O15B C16B H16D 109.5 . . ? O15B C16B H16E 109.5 . . ? O15B C16B H16F 109.5 . . ? H16D C16B H16E 109.5 . . ? H16D C16B H16F 109.5 . . ? H16E C16B H16F 109.5 . . ? H1WA O1W H1WB 104.5 . . ? 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 Cu1 N1A C6A C5A -174.24(15) . . . . ? Cu1 N1A C6A C8A 7.2(2) . . . . ? Cu1 N1A C2A C3A 174.94(15) . . . . ? Cu1 N1B C6B C8B 8.0(2) . . . . ? Cu1 N1B C6B C5B -173.12(15) . . . . ? Cu1 N1B C2B C3B 172.76(15) . . . . ? Cu1 N7A C12A C11A 176.03(18) . . . . ? Cu1 N7A C8A C6A -1.8(2) . . . . ? Cu1 N7A C8A C9A -178.58(18) . . . . ? Cu1 N7B C8B C6B -7.8(2) . . . . ? Cu1 N7B C8B C9B 171.64(15) . . . . ? Cu1 N7B C12B C11B -173.76(16) . . . . ? O1D S2D C5D F6D -176.84(19) . . . . ? O1D S2D C5D F8D -57.2(2) . . . . ? O1D S2D C5D F7D 62.2(2) . . . . ? N1A C6A C5A C4A -1.0(3) . . . . ? N1A C6A C8A N7A -3.5(3) . . . . ? N1A C6A C8A C9A 173.1(2) . . . . ? N1B C6B C5B C4B -0.1(3) . . . . ? N1B C2B C3B C4B 0.5(3) . . . . ? N1B C2B C3B C13B 176.53(19) . . . . ? O4D S2D O1D Cu1 13.76(17) . . . . ? O4D S2D C5D F6D -58.2(2) . . . . ? O4D S2D C5D F8D 61.4(2) . . . . ? O4D S2D C5D F7D -179.16(19) . . . . ? N7A C12A C11A N10A 1.7(4) . . . . ? N7A C8A C9A N10A 2.6(4) . . . . ? N7B C8B C6B N1B 0.8(3) . . . . ? N7B C8B C6B C5B -178.06(19) . . . . ? N7B C8B C9B N10B 3.9(3) . . . . ? N7B C12B C11B N10B 3.1(4) . . . . ? O3D S2D O1D Cu1 -124.10(14) . . . . ? O3D S2D C5D F6D 63.7(2) . . . . ? O3D S2D C5D F8D -176.67(18) . . . . ? O3D S2D C5D F7D -57.2(2) . . . . ? C8B N7B C12B C11B 0.0(3) . . . . ? C8B C6B C5B C4B 178.72(19) . . . . ? C6B N1B C2B C3B -1.8(3) . . . . ? C6B C8B C9B N10B -176.67(19) . . . . ? C6A N1A C2A C3A -1.6(3) . . . . ? C6A C5A C4A C3A -1.8(3) . . . . ? C6A C5A C4A C17A 179.79(19) . . . . ? C6A C8A C9A N10A -173.9(2) . . . . ? C3A C4A C17A O19A 116.9(2) . . . . ? C3A C4A C17A O18A -63.5(3) . . . . ? C2A N1A C6A C5A 2.7(3) . . . . ? C2A N1A C6A C8A -175.87(18) . . . . ? C2A C3A C13A O15A -33.3(3) . . . . ? C2A C3A C13A O14A 145.3(2) . . . . ? C2A C3A C4A C5A 2.7(3) . . . . ? C2A C3A C4A C17A -178.83(19) . . . . ? C4B C3B C13B O14B 20.9(3) . . . . ? C4B C3B C13B O15B -160.95(19) . . . . ? C5A C6A C8A N7A 177.98(19) . . . . ? C5A C6A C8A C9A -5.4(3) . . . . ? C5A C4A C17A O19A -64.7(3) . . . . ? C5A C4A C17A O18A 114.9(3) . . . . ? C13A C3A C2A N1A -174.22(19) . . . . ? C13A C3A C4A C5A 175.77(19) . . . . ? C13A C3A C4A C17A -5.8(3) . . . . ? C2B N1B C6B C8B -177.32(18) . . . . ? C2B N1B C6B C5B 1.6(3) . . . . ? C2B C3B C13B O14B -155.0(2) . . . . ? C2B C3B C13B O15B 23.2(3) . . . . ? C4A C3A C2A N1A -1.1(3) . . . . ? C4A C3A C13A O15A 153.78(19) . . . . ? C4A C3A C13A O14A -27.6(3) . . . . ? C12A N7A C8A C6A 174.96(19) . . . . ? C12A N7A C8A C9A -1.8(3) . . . . ? C3B C4B C5B C6B -1.2(3) . . . . ? C3B C4B C17B O19B 65.8(3) . . . . ? C3B C4B C17B O18B -116.6(3) . . . . ? C8A N7A C12A C11A -0.2(3) . . . . ? C8A C6A C5A C4A 177.4(2) . . . . ? C12B N7B C8B C6B 177.26(18) . . . . ? C12B N7B C8B C9B -3.3(3) . . . . ? C9B N10B C11B C12B -2.5(3) . . . . ? C9B C8B C6B N1B -178.59(19) . . . . ? C9B C8B C6B C5B 2.5(3) . . . . ? C5B C4B C3B C2B 1.0(3) . . . . ? C5B C4B C3B C13B -174.99(19) . . . . ? C5B C4B C17B O19B -114.0(2) . . . . ? C5B C4B C17B O18B 63.5(3) . . . . ? C11B N10B C9B C8B -0.9(3) . . . . ? C17B C4B C3B C2B -178.9(2) . . . . ? C17B C4B C3B C13B 5.2(3) . . . . ? C17B C4B C5B C6B 178.68(19) . . . . ? C9A N10A C11A C12A -1.0(4) . . . . ? C11A N10A C9A C8A -1.1(4) . . . . ? C20A O19A C17A O18A -0.3(3) . . . . ? C20A O19A C17A C4A 179.21(18) . . . . ? C16A O15A C13A O14A -4.1(3) . . . . ? C16A O15A C13A C3A 174.43(18) . . . . ? C20B O19B C17B O18B 7.5(4) . . . . ? C20B O19B C17B C4B -175.1(2) . . . . ? C5D S2D O1D Cu1 124.54(14) . . . . ? C16B O15B C13B O14B 0.6(4) . . . . ? C16B O15B C13B C3B -177.5(2) . . . . ? _smtbx_masks_special_details ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.200 0.000 0.000 339.0 156.4 ? _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL moc93_a.res in P-1 moc93.res created by SHELXL-2018/3 at 11:27:51 on 25-Oct-2022 REM Old TITL moc93_a.res in P-1 REM SHELXT solution in P-1: R1 0.132, Rweak 0.011, Alpha 0.058 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C33 Cu F6 O8 S N12 CELL 0.71073 8.2856 12.1191 19.2393 82.105 86.22 77.071 ZERR 2 0.0003 0.0005 0.0006 0.003 0.003 0.003 LATT 1 SFAC C H Cu F N O S UNIT 54 52 2 6 12 26 2 L.S. 24 PLAN 15 SIZE 0.2 0.15 0.1 TEMP 150 CONF list 4 MORE -1 BOND $H ABIN fmap 2 53 acta REM REM REM WGHT 0.031300 0.833900 FVAR 0.43518 CU1 3 0.523786 0.657815 0.714156 11.00000 0.01839 0.01636 = 0.01319 -0.00047 -0.00428 -0.00116 S2D 7 0.217070 0.514961 0.672369 11.00000 0.02142 0.02684 = 0.02526 -0.00909 -0.00519 -0.00271 O1C 6 0.371345 0.784671 0.755467 11.00000 0.01841 0.02048 = 0.01577 -0.00309 -0.00174 -0.00525 AFIX 7 H1CA 2 0.404204 0.792029 0.796289 11.00000 -1.50000 H1CB 2 0.274374 0.768781 0.765120 11.00000 -1.50000 AFIX 0 O15A 6 0.136604 1.020771 0.556711 11.00000 0.02625 0.01840 = 0.02785 -0.00358 -0.00131 0.00437 O14A 6 0.296169 1.063393 0.462418 11.00000 0.03450 0.02172 = 0.02510 0.00645 -0.00593 -0.00344 O19A 6 0.587776 0.886816 0.373789 11.00000 0.03415 0.03114 = 0.01798 0.00304 0.00374 -0.00394 O1D 6 0.286823 0.574827 0.719277 11.00000 0.02653 0.02788 = 0.02753 -0.01162 -0.00217 -0.00694 O19B 6 0.857881 0.269982 0.985066 11.00000 0.03888 0.02361 = 0.02254 0.00389 -0.00711 0.00113 O14B 6 0.504942 0.332007 1.011591 11.00000 0.03828 0.03579 = 0.02123 0.00371 0.00003 -0.01386 O18B 6 0.840338 0.419080 1.044718 11.00000 0.04429 0.03242 = 0.02015 0.00120 -0.01504 -0.01173 N1A 5 0.477109 0.729255 0.615560 11.00000 0.01815 0.01308 = 0.01548 -0.00209 -0.00242 -0.00188 O15B 6 0.377631 0.335672 0.911530 11.00000 0.03367 0.03741 = 0.02656 -0.00122 -0.00028 -0.02217 N1B 5 0.604476 0.576227 0.808237 11.00000 0.01564 0.01937 = 0.01462 -0.00033 -0.00253 -0.00372 O4D 6 0.327063 0.477838 0.615467 11.00000 0.03527 0.06087 = 0.02912 -0.02228 0.00247 -0.01365 N7A 5 0.652622 0.530028 0.662280 11.00000 0.01899 0.01640 = 0.01900 -0.00231 -0.00597 -0.00120 N7B 5 0.743049 0.732852 0.730806 11.00000 0.01659 0.02065 = 0.01692 -0.00141 -0.00108 -0.00276 F6D 4 0.150906 0.311847 0.692975 11.00000 0.05928 0.03334 = 0.08866 -0.01926 -0.01782 -0.01618 F8D 4 0.353648 0.329948 0.751382 11.00000 0.08098 0.03122 = 0.07598 -0.00268 -0.04505 0.00164 O3D 6 0.048911 0.564281 0.655325 11.00000 0.02724 0.04251 = 0.05466 -0.01392 -0.01735 0.00139 O18A 6 0.318772 0.887782 0.366992 11.00000 0.04282 0.05474 = 0.02175 0.00655 -0.01324 -0.01818 N10B 5 1.040045 0.780202 0.763009 11.00000 0.01964 0.02376 = 0.02665 -0.00346 -0.00027 -0.00682 F7D 4 0.104573 0.403374 0.783525 11.00000 0.10625 0.05667 = 0.05747 -0.00452 0.02879 -0.03691 C8B 1 0.827530 0.675665 0.786912 11.00000 0.01790 0.01698 = 0.01478 -0.00232 -0.00183 -0.00159 C6B 1 0.749735 0.589330 0.830091 11.00000 0.01848 0.01810 = 0.01351 -0.00218 -0.00072 -0.00275 C6A 1 0.560601 0.669355 0.565040 11.00000 0.01539 0.01829 = 0.01812 -0.00427 -0.00286 -0.00173 C3A 1 0.361555 0.879390 0.527466 11.00000 0.01491 0.01775 = 0.01883 -0.00202 -0.00410 -0.00273 C2A 1 0.378994 0.830803 0.596677 11.00000 0.01716 0.01608 = 0.01634 -0.00331 -0.00183 -0.00160 AFIX 43 H2A 2 0.319687 0.870723 0.631547 11.00000 -1.20000 AFIX 0 C4B 1 0.737780 0.448132 0.929269 11.00000 0.02063 0.01944 = 0.01601 -0.00101 -0.00320 -0.00217 C5A 1 0.551769 0.713086 0.494462 11.00000 0.02026 0.02053 = 0.01725 -0.00495 0.00042 -0.00291 AFIX 43 H5A 2 0.611285 0.671235 0.460466 11.00000 -1.20000 AFIX 0 N10A 5 0.808748 0.368076 0.576284 11.00000 0.05545 0.02297 = 0.02854 -0.00777 -0.00979 0.01279 C13A 1 0.262120 0.997928 0.510791 11.00000 0.02270 0.02030 = 0.01919 -0.00371 -0.00783 -0.00179 C2B 1 0.524579 0.503253 0.846245 11.00000 0.01845 0.02339 = 0.01817 -0.00205 -0.00458 -0.00728 AFIX 43 H2B 2 0.423071 0.496598 0.831319 11.00000 -1.20000 AFIX 0 C4A 1 0.452991 0.819940 0.475519 11.00000 0.02035 0.01935 = 0.01572 -0.00129 -0.00497 -0.00644 C12A 1 0.725916 0.424700 0.688796 11.00000 0.02964 0.02151 = 0.02139 -0.00080 -0.01046 0.00119 AFIX 43 H12A 2 0.726369 0.404746 0.737228 11.00000 -1.20000 AFIX 0 C3B 1 0.586684 0.437000 0.907036 11.00000 0.02048 0.01763 = 0.01670 -0.00265 -0.00033 -0.00291 C17A 1 0.442271 0.869176 0.398887 11.00000 0.03333 0.01703 = 0.01667 -0.00193 -0.00300 -0.00338 C8A 1 0.655765 0.554887 0.591884 11.00000 0.01896 0.01922 = 0.01813 -0.00366 -0.00356 -0.00218 C12B 1 0.805462 0.814258 0.692501 11.00000 0.02370 0.02224 = 0.02391 0.00561 -0.00373 -0.00499 AFIX 43 H12B 2 0.749823 0.855170 0.653413 11.00000 -1.20000 AFIX 0 C9B 1 0.977877 0.697891 0.801180 11.00000 0.01850 0.02175 = 0.02048 -0.00264 -0.00243 -0.00467 AFIX 43 H9B 2 1.037339 0.654116 0.838506 11.00000 -1.20000 AFIX 0 C5B 1 0.819372 0.525645 0.890894 11.00000 0.01914 0.02272 = 0.01695 -0.00185 -0.00492 -0.00547 AFIX 43 H5B 2 0.919620 0.535128 0.905532 11.00000 -1.20000 AFIX 0 C13B 1 0.487235 0.361575 0.949651 11.00000 0.02337 0.02266 = 0.02204 -0.00309 -0.00092 -0.00555 C11B 1 0.951943 0.839474 0.709626 11.00000 0.02654 0.02170 = 0.03004 0.00487 -0.00150 -0.00763 AFIX 43 H11B 2 0.989536 0.899449 0.683055 11.00000 -1.20000 AFIX 0 C17B 1 0.816366 0.377802 0.994177 11.00000 0.01949 0.02781 = 0.02041 0.00374 -0.00349 -0.00758 C9A 1 0.736489 0.474266 0.549870 11.00000 0.04073 0.02441 = 0.01972 -0.00449 -0.00381 0.00612 AFIX 43 H9A 2 0.740732 0.494565 0.501487 11.00000 -1.20000 AFIX 0 C11A 1 0.801189 0.344716 0.645548 11.00000 0.04483 0.02035 = 0.03009 -0.00241 -0.01488 0.00740 AFIX 43 H11A 2 0.848546 0.271412 0.665873 11.00000 -1.20000 AFIX 0 C20A 1 0.593518 0.933036 0.299614 11.00000 0.06332 0.03262 = 0.01801 0.00432 0.01093 -0.00718 AFIX 137 H20A 2 0.555423 0.884266 0.272060 11.00000 -1.50000 H20B 2 0.705352 0.937115 0.285101 11.00000 -1.50000 H20C 2 0.523552 1.008088 0.292957 11.00000 -1.50000 AFIX 0 C16A 1 0.041796 1.137991 0.548587 11.00000 0.03146 0.02026 = 0.04699 -0.00806 -0.00705 0.00649 AFIX 137 H16A 2 0.009022 1.159825 0.500840 11.00000 -1.50000 H16B 2 0.108850 1.187491 0.560261 11.00000 -1.50000 H16C 2 -0.055061 1.144026 0.579299 11.00000 -1.50000 AFIX 0 C20B 1 0.923422 0.188523 1.044749 11.00000 0.04863 0.03109 = 0.03036 0.01356 -0.00950 -0.00035 AFIX 137 H20D 2 0.954649 0.113365 1.030769 11.00000 -1.50000 H20E 2 0.840112 0.189623 1.081924 11.00000 -1.50000 H20F 2 1.018730 0.208859 1.060916 11.00000 -1.50000 AFIX 0 C5D 1 0.205340 0.382751 0.728153 11.00000 0.04544 0.02951 = 0.05220 -0.01555 -0.00644 -0.00950 C16B 1 0.270102 0.266915 0.948401 11.00000 0.06204 0.06768 = 0.05081 -0.00236 0.00276 -0.05137 AFIX 137 H16D 2 0.192274 0.255890 0.916579 11.00000 -1.50000 H16E 2 0.211311 0.304881 0.986160 11.00000 -1.50000 H16F 2 0.335107 0.194184 0.967020 11.00000 -1.50000 AFIX 6 O1W 6 0.503361 0.827988 0.866807 11.00000 0.04664 0.05067 = 0.02736 -0.00639 -0.00433 -0.01986 H1WA 2 0.424057 0.880183 0.879116 11.00000 -1.50000 H1WB 2 0.582149 0.861739 0.854478 11.00000 -1.50000 AFIX 0 HKLF 4 REM moc93_a.res in P-1 REM wR2 = 0.0916, GooF = S = 1.026, Restrained GooF = 1.026 for all data REM R1 = 0.0390 for 7132 Fo > 4sig(Fo) and 0.0508 for all 8653 data REM 468 parameters refined using 0 restraints END WGHT 0.0307 0.8513 REM Highest difference peak 0.402, deepest hole -0.435, 1-sigma level 0.062 Q1 1 0.5020 0.7807 0.9156 11.00000 0.05 0.40 Q2 1 0.7989 0.6187 0.8013 11.00000 0.05 0.37 Q3 1 0.4071 0.3242 0.7077 11.00000 0.05 0.36 Q4 1 0.5841 0.6472 0.7660 11.00000 0.05 0.34 Q5 1 0.6118 0.6131 0.5788 11.00000 0.05 0.33 Q6 1 0.2041 0.4468 0.7048 11.00000 0.05 0.31 Q7 1 0.4830 0.6644 0.6589 11.00000 0.05 0.31 Q8 1 0.4425 0.8444 0.4385 11.00000 0.05 0.30 Q9 1 0.3101 0.9197 0.5201 11.00000 0.05 0.30 Q10 1 0.4099 0.7401 0.7012 11.00000 0.05 0.28 Q11 1 0.3936 0.8628 0.5574 11.00000 0.05 0.28 Q12 1 0.5538 0.5760 0.6793 11.00000 0.05 0.28 Q13 1 0.1892 0.3378 0.7775 11.00000 0.05 0.27 Q14 1 0.0180 0.4276 0.7519 11.00000 0.05 0.27 Q15 1 0.7801 0.3996 1.0342 11.00000 0.05 0.27 ; _shelx_res_checksum 28049 _shelx_hkl_file ; 0 0 -3 277.63 8.01 0 0 -4 193.00 6.85 0 0 4 192.95 5.38 0 0 -5 290.12 9.73 0 0 5 294.22 7.79 0 0 -6 96.49 5.39 0 0 6 96.27 3.89 0 0 -7 456.59 14.83 0 0 7 468.71 11.99 0 0 -8 161.81 8.23 0 0 -8 179.47 8.38 0 0 8 160.83 5.87 0 0 -9 587.24 19.22 0 0 9 606.15 15.42 0 0 -9 612.26 19.11 0 0 -10 17.43 2.95 0 0 10 17.15 2.00 0 0 -11 248.64 12.16 0 0 11 251.10 8.66 0 0 -12 51.12 5.56 0 0 12 56.38 3.78 0 0 -12 53.79 5.87 0 0 -13 58.33 6.10 0 0 13 55.71 3.90 0 0 -13 56.58 6.14 0 0 -14 62.70 6.70 0 0 14 68.89 4.49 0 0 -14 61.34 6.70 0 0 15 1.94 1.35 0 0 -15 -2.08 3.21 0 0 16 25.79 2.98 0 0 -16 24.64 4.59 0 0 17 26.66 3.04 0 0 -17 22.90 5.01 0 0 18 96.29 5.90 0 0 -18 94.23 9.42 0 0 -19 104.30 10.12 0 0 -20 2.91 3.17 0 0 -21 226.81 16.04 0 0 -22 -0.96 3.69 0 0 -23 30.31 6.53 0 0 -24 38.12 7.57 0 1 -23 -5.24 4.67 0 1 -22 88.25 10.45 0 1 -21 46.84 7.45 0 -1 20 74.83 4.85 0 1 -20 62.72 8.45 0 -1 19 1.97 1.06 0 1 -19 2.37 1.33 0 -1 18 70.82 4.63 0 1 -18 61.12 7.62 0 1 -18 61.74 4.96 0 -1 17 96.04 5.33 0 1 -17 83.42 8.69 0 1 -17 82.23 5.67 0 -1 16 143.24 6.58 0 1 -16 134.43 7.23 0 1 -16 129.94 10.48 0 -1 15 17.19 2.28 0 1 -15 15.37 2.38 0 1 -15 18.45 4.40 0 1 -14 180.88 11.49 0 -1 14 188.05 7.36 0 1 -14 162.85 7.78 0 1 -14 189.31 11.74 0 1 -13 5.42 2.36 0 -1 13 2.77 1.15 0 1 -13 1.97 2.37 0 1 -12 45.94 5.30 0 -1 12 40.82 3.00 0 1 -12 39.24 5.03 0 1 -11 227.59 11.50 0 -1 11 221.50 7.58 0 1 -10 248.78 11.65 0 -1 10 233.30 7.61 0 1 -9 131.22 7.90 0 -1 9 134.48 5.10 0 1 -8 1460.53 36.81 0 -1 8 1491.09 31.87 0 1 -7 57.22 4.50 0 -1 7 50.40 2.60 0 1 -6 330.41 11.36 0 -1 6 326.65 8.43 0 1 -6 327.91 8.49 0 1 -5 395.42 12.07 0 -1 5 390.21 9.42 0 1 -5 392.09 9.44 0 1 -4 3.38 1.82 0 -1 4 1.72 0.59 0 1 -4 1.29 0.57 0 1 -4 1.76 0.65 0 1 -3 9795.10 193.72 0 -1 3 9999.00 193.71 0 1 -3 9919.21 195.82 0 1 -3 9903.96 194.52 0 1 -2 91.73 3.50 0 1 -2 92.31 3.14 0 1 2 2134.09 42.82 0 -1 -3 683.17 16.04 0 -1 -3 679.76 15.50 0 -1 -4 414.75 11.53 0 -1 -4 425.07 11.13 0 -1 -5 47.05 3.35 0 -1 -5 48.01 3.29 0 -1 -6 498.75 15.00 0 -1 -6 546.16 14.87 0 -1 -7 137.10 7.00 0 -1 -7 161.69 7.08 0 -1 -8 5.61 1.68 0 -1 -8 7.02 1.93 0 -1 -9 92.71 6.35 0 -1 -9 92.15 6.06 0 -1 -10 444.77 16.38 0 -1 -11 300.92 13.51 0 1 11 316.09 10.69 0 -1 -12 84.95 7.00 0 1 12 73.14 4.69 0 -1 -13 1018.04 31.20 0 -1 -13 1033.58 30.38 0 1 13 999.85 25.84 0 -1 -14 14.84 3.57 0 1 14 17.29 2.71 0 -1 -14 24.89 4.42 0 -1 -15 177.14 11.45 0 1 15 202.65 8.92 0 -1 -16 166.19 11.32 0 -1 -17 283.51 15.54 0 -1 -18 583.94 24.44 0 -1 -19 5.42 3.06 0 -1 -20 124.89 11.39 0 -1 -21 90.55 10.06 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9.88 0 -8 3 304.21 13.76 0 8 -3 278.60 13.12 0 -8 2 326.18 9.88 0 -8 2 331.26 14.51 0 8 -2 327.74 14.39 0 -8 1 195.85 6.37 0 8 -1 208.67 10.92 0 -8 1 198.23 10.80 0 -8 0 28.56 1.71 0 8 0 35.94 4.54 0 -8 0 32.57 4.42 0 -8 -1 4.98 2.49 0 8 1 4.90 2.47 0 8 2 15.57 3.06 0 -8 -2 18.21 3.54 0 8 3 271.88 12.86 0 -8 -3 257.44 12.71 0 -8 -4 16.23 1.38 0 -8 -4 19.09 3.86 0 8 4 20.60 3.71 0 -8 -5 571.96 14.48 0 8 5 617.42 21.33 0 -8 -5 617.53 21.20 0 -8 -6 126.08 5.46 0 8 6 133.47 8.90 0 -8 -6 129.45 8.71 0 -8 -7 57.95 3.91 0 8 7 63.82 6.16 0 -8 -7 58.53 5.90 0 -8 -8 23.75 2.64 0 -8 -8 21.53 4.09 0 -8 -9 97.33 5.94 0 -8 -9 105.45 8.04 0 -8 -10 17.65 2.74 0 -8 -10 15.53 3.45 0 -8 -11 137.81 8.12 0 -8 -11 151.42 9.87 0 -8 -12 158.53 9.30 0 -8 -12 185.08 10.89 0 -8 -13 0.74 1.48 0 -8 -13 1.13 2.17 0 -8 -14 24.55 3.98 0 -8 -14 28.76 4.55 0 -8 -15 80.89 7.36 0 -8 -15 79.66 7.48 0 -8 -16 4.43 2.45 0 -8 -17 121.14 9.38 0 -8 -18 286.10 14.99 0 -8 -19 154.86 10.93 0 -8 -20 132.87 10.19 0 -8 -21 17.67 3.79 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12 14.78 4.54 -4 -7 11 5.81 3.31 -4 -7 10 3.73 2.47 -4 -7 9 3.18 2.48 4 7 -9 2.94 0.68 -4 -7 8 206.89 12.89 4 7 -8 220.84 7.38 -4 -7 7 3.36 2.52 4 7 -7 2.30 1.04 -4 -7 6 498.77 20.16 4 7 -6 485.39 14.54 -4 -7 5 38.19 5.42 4 7 -5 35.65 3.45 -4 -7 4 214.81 11.94 4 7 -4 204.59 11.67 4 7 -4 216.05 9.26 -4 -7 3 120.41 8.64 4 7 -3 111.31 8.25 4 7 -3 119.17 6.80 -4 -7 2 33.38 5.01 4 7 -2 30.77 3.68 4 7 -2 29.88 4.38 4 7 -1 443.24 17.53 4 7 -1 440.77 15.51 4 7 0 240.49 12.05 4 7 0 235.66 10.84 4 7 1 185.84 10.40 4 7 1 201.06 10.14 4 7 2 4.01 1.80 4 7 2 7.63 2.94 -4 -7 -2 1.84 2.11 4 7 3 14.07 2.87 4 7 3 14.38 3.11 -4 -7 -3 17.89 3.32 4 7 4 44.17 4.83 -4 -7 -4 50.53 5.23 4 7 4 54.85 5.55 4 7 5 68.26 5.79 -4 -7 -5 73.54 6.17 4 7 5 74.36 6.61 4 7 6 77.27 6.13 -4 -7 -6 80.86 6.41 4 7 6 91.74 7.56 4 7 7 9.08 2.49 4 7 7 7.00 2.95 -4 -7 -7 10.41 2.78 -4 -7 -8 295.21 12.45 4 7 8 253.27 11.70 4 7 8 287.52 14.20 -4 -7 -9 42.80 4.52 4 7 9 36.20 3.96 4 7 9 41.31 5.63 4 7 10 92.78 6.48 -4 -7 -10 94.21 6.69 4 7 10 92.53 7.84 4 7 10 99.42 8.36 4 7 11 150.72 8.41 -4 -7 -11 168.94 8.92 4 7 11 177.96 11.09 4 7 11 189.28 11.77 4 7 12 3.14 1.56 -4 -7 -12 4.83 2.01 4 7 12 2.04 2.66 4 7 12 4.62 2.52 -4 -7 -13 117.98 7.16 4 7 13 99.83 6.67 4 7 13 110.85 9.38 4 7 14 7.54 2.98 4 7 14 8.17 1.99 -4 -7 -14 13.28 2.59 -4 -7 -15 138.27 7.72 4 7 15 145.05 11.03 -4 -7 -16 306.76 12.08 4 7 16 309.92 16.98 4 7 17 12.89 3.79 -4 -7 -17 21.19 2.90 4 7 18 -0.36 2.57 4 7 19 4.19 3.28 4 7 20 208.60 14.83 4 7 21 142.54 12.30 4 7 22 121.22 11.55 4 7 23 120.90 11.59 4 7 24 3.37 3.35 -4 -8 18 43.56 8.02 -4 -8 17 19.12 5.46 -4 -8 16 16.78 5.07 -4 -8 15 15.56 4.80 -4 -8 14 60.18 8.11 -4 -8 13 13.85 3.92 -4 -8 12 212.88 14.54 -4 -8 11 384.75 19.70 -4 -8 10 -0.05 2.50 -4 -8 9 148.88 11.19 4 8 -9 130.85 5.11 -4 -8 8 158.53 11.34 4 8 -8 172.35 6.90 -4 -8 7 70.38 7.32 4 8 -7 71.84 4.58 -4 -8 6 149.37 10.46 4 8 -6 147.58 7.23 -4 -8 5 85.03 7.61 4 8 -5 71.18 5.18 -4 -8 4 279.29 14.00 4 8 -4 269.43 11.22 -4 -8 3 17.92 3.75 4 8 -3 19.75 3.20 -4 -8 2 74.90 7.09 4 8 -2 77.36 5.98 4 8 0 110.25 8.18 -4 -8 0 109.34 8.49 4 8 1 187.13 10.77 -4 -8 -1 189.36 11.28 4 8 2 51.14 5.46 -4 -8 -2 51.72 5.70 4 8 3 23.89 3.82 -4 -8 -3 25.38 4.10 4 8 4 13.54 3.10 -4 -8 -4 10.69 2.96 4 8 5 75.94 6.55 -4 -8 -5 74.89 6.62 4 8 6 6.97 2.27 -4 -8 -6 5.04 2.31 -4 -8 -7 80.49 6.89 4 8 7 92.24 7.10 -4 -8 -8 80.80 6.63 4 8 8 67.96 6.06 4 8 9 32.93 4.21 -4 -8 -9 37.20 4.63 4 8 9 49.66 6.32 4 8 10 11.56 2.76 4 8 10 5.80 3.23 4 8 10 11.27 3.54 -4 -8 -10 3.50 2.07 4 8 11 2.12 1.61 4 8 11 4.99 2.51 4 8 11 0.01 2.57 -4 -8 -11 1.50 1.77 4 8 12 126.46 8.22 -4 -8 -12 149.90 8.82 4 8 12 152.81 11.31 4 8 12 131.86 9.60 4 8 13 64.16 5.68 -4 -8 -13 77.95 6.32 4 8 13 80.09 8.30 4 8 14 112.62 7.70 -4 -8 -14 138.65 8.41 4 8 14 144.84 11.25 -4 -8 -15 96.63 6.96 4 8 15 104.65 9.76 4 8 16 4.21 3.62 -4 -8 -16 0.56 1.46 -4 -8 -17 165.05 9.17 4 8 17 174.25 13.15 4 8 18 58.41 7.89 4 8 19 1.28 2.84 4 8 20 1.07 2.93 4 8 21 1.73 2.99 4 8 22 126.17 11.91 4 8 23 -0.34 2.66 -4 -9 17 236.21 18.19 -4 -9 16 11.00 4.23 -4 -9 15 37.43 6.89 -4 -9 14 110.94 11.38 -4 -9 13 6.21 3.63 -4 -9 12 73.53 8.88 -4 -9 11 29.32 5.43 -4 -9 10 66.95 7.84 -4 -9 9 12.67 3.96 4 9 -9 13.42 1.84 -4 -9 8 20.87 4.48 4 9 -8 25.24 2.77 -4 -9 7 53.25 6.58 4 9 -7 56.67 4.41 -4 -9 6 17.76 3.71 4 9 -6 16.66 2.74 -4 -9 5 70.69 7.22 4 9 -5 79.41 5.79 -4 -9 4 85.86 7.74 -4 -9 3 26.96 4.32 -4 -9 2 45.57 5.62 -4 -9 1 25.09 4.46 -4 -9 1 21.67 4.42 -4 -9 0 107.30 8.94 -4 -9 -1 117.39 9.21 -4 -9 -2 37.88 5.28 -4 -9 -3 75.79 7.19 -4 -9 -4 319.96 15.29 -4 -9 -5 43.72 5.55 -4 -9 -6 106.05 8.43 4 9 6 106.34 8.22 -4 -9 -7 89.31 7.57 4 9 7 80.13 7.10 4 9 8 67.78 6.43 -4 -9 -8 60.43 6.18 4 9 9 148.63 9.59 -4 -9 -9 150.66 9.72 -4 -9 -10 104.02 7.94 4 9 10 88.26 7.32 4 9 10 85.41 7.58 -4 -9 -11 149.11 9.54 4 9 11 149.19 9.61 4 9 11 150.90 10.19 -4 -9 -12 72.38 6.47 4 9 12 60.57 6.07 4 9 12 70.72 7.91 4 9 12 58.80 6.46 -4 -9 -13 84.22 7.07 4 9 13 71.01 6.50 4 9 13 76.40 8.46 -4 -9 -14 67.64 6.31 4 9 14 58.24 5.87 4 9 14 78.46 8.76 -4 -9 -15 19.27 3.62 4 9 15 26.92 5.71 -4 -9 -16 107.82 7.91 4 9 16 112.72 10.75 4 9 17 27.67 5.85 -4 -9 -17 27.60 4.02 4 9 18 63.50 8.37 4 9 19 36.92 6.66 4 9 20 5.31 3.36 4 9 21 5.23 3.29 -4 -10 16 1.02 2.75 -4 -10 15 71.98 9.69 -4 -10 14 1.11 2.54 -4 -10 13 16.80 4.72 -4 -10 12 321.15 18.95 -4 -10 11 3.12 3.21 -4 -10 10 24.57 5.18 -4 -10 9 16.76 4.09 -4 -10 8 10.14 3.46 4 10 -8 13.08 2.32 -4 -10 7 39.25 5.94 4 10 -7 39.12 4.00 -4 -10 6 25.73 4.36 4 10 -6 27.44 3.61 -4 -10 5 79.80 7.82 -4 -10 4 3.77 2.34 -4 -10 3 21.41 4.08 -4 -10 2 24.06 4.11 -4 -10 2 21.65 4.67 -4 -10 1 44.33 5.44 -4 -10 1 43.90 6.16 -4 -10 0 92.92 7.72 -4 -10 0 83.70 8.26 -4 -10 -1 389.07 18.42 -4 -10 -2 3.86 2.54 -4 -10 -3 10.80 3.31 -4 -10 -4 217.27 12.93 -4 -10 -5 28.05 4.87 -4 -10 -6 462.17 19.61 -4 -10 -7 5.58 2.73 -4 -10 -8 74.40 7.32 -4 -10 -9 129.27 9.50 -4 -10 -10 65.94 6.74 4 10 10 64.57 6.49 4 10 11 10.71 3.20 -4 -10 -11 6.90 2.68 -4 -10 -12 11.00 3.49 4 10 12 13.41 3.38 -4 -10 -13 118.49 8.94 -4 -10 -14 73.31 7.02 4 10 14 87.99 9.73 -4 -10 -15 46.87 5.57 4 10 15 42.43 6.95 -4 -10 -16 19.96 3.85 4 10 16 24.38 5.25 -4 -10 -17 0.84 1.49 4 10 17 -0.63 3.25 4 10 18 7.55 3.88 4 10 19 7.22 3.99 4 10 20 0.77 2.86 -4 -11 16 60.95 9.23 -4 -11 15 63.35 9.24 -4 -11 14 22.96 5.44 -4 -11 13 1.47 2.46 -4 -11 12 114.60 11.28 -4 -11 11 57.19 7.79 -4 -11 10 1.22 2.90 -4 -11 9 11.15 3.43 -4 -11 8 1.38 2.05 -4 -11 7 221.91 13.97 4 11 -7 232.17 10.81 -4 -11 6 47.28 6.21 -4 -11 5 59.95 6.96 -4 -11 4 137.23 10.01 -4 -11 3 12.52 3.41 -4 -11 2 36.20 5.12 -4 -11 2 44.41 6.50 -4 -11 1 8.84 2.91 -4 -11 1 12.05 3.89 -4 -11 0 19.21 3.69 -4 -11 0 16.00 4.15 -4 -11 -1 47.79 5.74 -4 -11 -1 49.53 6.70 -4 -11 -2 40.12 6.04 -4 -11 -3 284.77 15.90 -4 -11 -4 293.71 16.07 -4 -11 -5 15.23 4.16 -4 -11 -6 564.55 23.20 -4 -11 -7 38.15 5.73 -4 -11 -8 181.61 12.14 -4 -11 -9 51.85 6.35 -4 -11 -10 230.85 13.55 4 11 10 217.88 12.20 -4 -11 -11 51.82 6.39 -4 -11 -12 22.27 4.26 -4 -11 -13 1.51 2.04 -4 -11 -14 9.30 2.64 -4 -11 -15 1.94 2.00 4 11 16 -0.39 3.31 -4 -11 -16 2.58 1.97 -4 -11 -17 3.85 2.19 4 11 17 6.02 4.35 4 11 18 0.84 2.92 -4 -12 14 63.18 8.85 -4 -12 13 8.79 3.91 -4 -12 12 3.11 2.87 -4 -12 11 9.26 3.67 -4 -12 10 4.64 3.02 -4 -12 9 7.11 3.43 -4 -12 8 9.51 3.05 -4 -12 7 6.73 2.90 -4 -12 6 8.51 2.86 -4 -12 5 88.77 8.37 -4 -12 4 43.09 5.89 -4 -12 3 119.55 9.46 -4 -12 3 143.82 12.37 -4 -12 2 129.70 9.66 -4 -12 2 137.14 11.82 -4 -12 1 151.47 10.22 -4 -12 1 145.58 12.15 -4 -12 0 209.59 12.16 -4 -12 0 212.86 14.67 -4 -12 -1 16.04 3.59 -4 -12 -1 16.19 4.61 -4 -12 -2 44.00 5.34 -4 -12 -2 38.74 6.16 -4 -12 -3 61.92 7.54 -4 -12 -4 9.54 3.39 -4 -12 -5 205.45 13.83 -4 -12 -6 213.68 14.02 -4 -12 -7 304.72 16.95 -4 -12 -8 8.49 3.37 -4 -12 -9 97.92 9.13 -4 -12 -10 8.89 3.50 -4 -12 -11 -0.48 1.93 -4 -12 -12 61.49 7.35 -4 -12 -13 7.35 3.15 -4 -12 -14 1.70 2.17 -4 -12 -15 5.41 2.70 -4 -12 -16 57.96 7.02 -4 -12 -17 9.79 3.38 -4 -13 10 7.49 3.22 -4 -13 9 14.78 4.04 -4 -13 8 64.93 7.74 -4 -13 7 2.09 2.42 -4 -13 6 195.94 13.09 -4 -13 5 137.18 10.72 -4 -13 4 18.32 3.98 -4 -13 3 219.73 13.19 -4 -13 3 228.67 16.03 -4 -13 2 102.35 8.63 -4 -13 2 120.93 11.76 -4 -13 1 244.05 13.53 -4 -13 1 261.57 17.16 -4 -13 0 25.50 4.33 -4 -13 0 33.15 6.34 -4 -13 -1 121.25 9.03 -4 -13 -1 133.60 11.91 -4 -13 -2 236.02 12.86 -4 -13 -2 250.23 16.30 -4 -13 -3 27.25 4.34 -4 -13 -3 26.11 5.49 -4 -13 -4 94.43 9.87 -4 -13 -5 15.41 4.54 -4 -13 -6 15.22 4.35 -4 -13 -7 79.17 8.79 -4 -13 -8 42.17 6.61 -4 -13 -9 114.05 10.53 -4 -13 -10 18.38 4.55 -4 -13 -11 1.74 2.48 -4 -13 -12 10.81 3.66 -4 -13 -13 21.07 4.85 -4 -13 -14 4.95 2.93 -4 -13 -15 35.55 5.91 -4 -13 -16 11.37 3.61 -4 -13 -17 2.88 2.74 -4 -14 3 54.65 7.99 -4 -14 2 41.40 7.42 -4 -14 1 227.80 16.62 -4 -14 0 12.10 4.66 -4 -14 -1 22.86 5.30 -4 -14 -2 15.86 4.90 -4 -14 -3 2.46 2.85 -4 -14 -4 34.43 6.42 -4 -14 -5 2.11 2.58 -4 -14 -6 -0.01 2.60 -4 -14 -7 195.76 14.63 -4 -14 -8 109.88 10.94 -4 -14 -9 0.42 2.46 -4 -14 -10 139.74 12.17 -4 -14 -11 63.98 8.42 -4 -14 -12 45.40 6.90 -4 -14 -13 5.79 3.44 -4 -14 -14 10.49 3.90 -4 -14 -15 145.66 12.36 -4 -14 -16 8.40 3.92 -4 -15 -3 1.22 3.02 -4 -15 -4 43.26 7.40 -4 -15 -5 1.81 2.86 -4 -15 -6 3.05 2.85 -4 -15 -7 33.45 6.34 -4 -15 -8 7.75 3.87 -4 -15 -9 54.08 8.06 -4 -15 -10 106.35 11.09 -4 -15 -11 38.85 6.97 5 -12 0 1.60 2.48 5 -12 1 80.90 9.53 5 -12 2 0.38 2.53 5 -12 3 17.97 5.04 5 -12 4 67.06 8.58 5 -12 5 2.63 2.35 5 -12 6 37.02 6.39 5 -11 -7 51.37 7.84 5 -11 -6 32.82 6.38 5 -11 -5 27.55 5.95 5 -11 -4 49.89 7.76 5 -11 -3 39.26 6.81 5 -11 -2 56.40 7.75 5 -11 -1 45.11 7.08 5 -11 0 78.06 9.22 5 -11 1 169.11 13.23 5 -11 2 -0.44 2.42 5 -11 3 17.84 4.34 5 -11 4 2.62 2.39 5 -11 5 13.71 4.02 5 -11 6 7.59 3.16 5 -11 7 -0.87 2.10 5 -10 -10 6.23 3.78 5 -10 -9 6.11 3.88 5 -10 -8 24.14 5.60 5 -10 -7 22.66 5.26 5 -10 -6 22.90 5.40 5 -10 -5 160.17 12.99 5 -10 -4 12.95 4.08 5 -10 -3 77.64 8.85 5 -10 -2 45.32 6.76 5 -10 -1 30.44 5.57 5 -10 0 69.11 8.09 5 -10 1 3.24 2.71 5 -10 2 10.58 3.62 5 -10 3 4.66 3.04 5 -10 4 3.67 2.64 5 -10 5 13.26 3.94 5 -10 6 1.05 2.15 5 -10 7 11.42 3.48 5 -10 8 -0.49 2.23 5 -9 -13 4.63 3.74 5 -9 -12 -2.10 3.33 5 -9 -11 36.36 6.92 5 -9 -10 105.76 10.93 5 -9 -9 32.82 6.29 5 -9 -8 153.19 12.67 5 -9 -7 14.56 4.44 5 -9 -6 45.66 6.86 5 -9 -5 77.24 8.77 5 -9 -4 32.11 5.64 5 -9 -3 136.91 11.32 5 -9 -2 4.39 2.89 5 -9 -1 106.23 9.77 5 -9 0 3.40 2.81 5 -9 1 13.94 3.85 5 -9 2 17.02 4.30 5 -9 3 0.93 2.49 5 -9 4 16.38 3.96 5 -9 5 21.33 4.30 5 -9 6 0.88 2.41 5 -9 7 8.58 2.85 5 -9 8 2.05 2.19 5 -9 9 42.32 5.53 5 -8 -15 3.12 3.56 5 -8 -14 52.66 7.95 5 -8 -13 36.42 6.88 5 -8 -12 26.47 5.93 5 -8 -11 135.54 12.00 5 -8 -10 0.22 2.82 5 -8 -9 136.23 11.75 5 -8 -8 4.05 3.59 5 -8 -7 37.87 6.35 5 -8 -6 125.05 10.86 5 -8 -5 14.91 4.85 5 -8 -4 58.44 7.34 5 -8 -3 35.71 5.44 5 -8 -2 46.31 6.29 -5 8 1 32.69 2.18 5 -8 -1 51.30 6.80 -5 8 0 26.94 2.15 5 -8 0 28.40 5.12 -5 8 -1 58.45 3.46 5 -8 1 66.94 7.34 5 -8 2 14.08 3.69 5 -8 3 -1.07 2.47 5 -8 4 35.35 5.25 5 -8 5 17.80 3.82 5 -8 6 2.89 2.31 5 -8 7 4.09 2.28 5 -8 8 98.43 8.13 5 -8 9 24.72 4.03 5 -8 10 103.78 8.21 5 -7 -17 14.28 4.76 5 -7 -16 89.83 10.36 5 -7 -15 5.54 3.70 -5 7 14 46.21 5.81 5 -7 -14 56.62 8.12 -5 7 13 -0.11 1.79 5 -7 -13 0.75 2.67 -5 7 12 114.86 8.60 5 -7 -12 120.53 11.09 -5 7 11 11.79 2.97 5 -7 -11 6.80 4.33 -5 7 10 33.20 4.26 5 -7 -10 36.41 6.36 -5 7 9 310.97 13.43 5 -7 -9 340.71 18.34 -5 7 8 3.67 1.95 5 -7 -8 8.29 3.64 -5 7 7 220.88 9.97 5 -7 -7 213.48 14.16 -5 7 6 3.53 1.58 5 -7 -6 1.51 2.83 -5 7 5 0.44 1.05 5 -7 -5 2.71 3.25 5 -7 -5 3.14 1.59 -5 7 4 53.90 4.17 5 -7 -4 62.23 7.34 5 -7 -4 59.58 4.50 -5 7 3 32.99 3.12 5 -7 -3 31.51 5.38 5 -7 -3 35.57 3.56 -5 7 2 9.35 1.73 5 -7 -2 15.39 4.06 5 -7 -2 12.21 2.31 -5 7 1 2.44 1.25 5 -7 -1 2.88 2.96 5 -7 -1 1.14 1.18 -5 7 0 69.61 4.64 5 -7 0 76.37 7.46 5 -7 0 65.62 5.39 5 -7 1 27.04 4.66 5 -7 1 31.10 3.97 5 -7 2 172.75 11.06 5 -7 2 153.88 9.14 5 -7 3 26.63 4.37 5 -7 3 18.54 3.28 5 -7 4 0.33 1.85 5 -7 4 -0.11 1.55 5 -7 5 4.22 2.42 5 -7 5 7.45 2.73 5 -7 6 60.12 6.17 5 -7 6 53.39 6.08 5 -7 7 19.63 3.54 5 -7 8 0.04 1.94 5 -7 9 118.78 8.28 5 -7 10 63.57 5.87 5 -7 11 31.31 4.16 5 -6 -18 109.96 11.37 5 -6 -17 20.22 5.34 -5 6 16 8.09 3.15 5 -6 -16 4.79 3.70 -5 6 15 184.87 12.78 5 -6 -15 208.82 15.01 -5 6 14 50.73 6.47 5 -6 -14 39.29 6.77 -5 6 13 22.89 4.41 5 -6 -13 24.29 5.54 -5 6 12 285.03 14.54 5 -6 -12 286.64 17.18 -5 6 11 4.10 1.89 5 -6 -11 7.11 4.05 -5 6 10 34.93 4.56 5 -6 -10 30.83 5.65 -5 6 9 0.41 1.59 5 -6 -9 -2.16 3.14 -5 6 8 3.45 1.88 5 -6 -8 7.61 3.16 -5 6 7 12.04 2.59 5 -6 -7 19.51 4.63 -5 6 6 101.10 6.65 5 -6 -6 98.64 9.25 -5 6 5 67.94 5.29 5 -6 -5 75.42 7.86 -5 6 4 107.92 6.58 5 -6 -4 107.69 9.23 -5 6 3 53.08 4.42 5 -6 -3 55.54 6.51 5 -6 -3 50.83 4.65 -5 6 2 283.38 10.95 5 -6 -2 278.07 14.67 5 -6 -2 250.01 11.11 -5 6 1 61.32 4.80 5 -6 -1 56.93 6.48 5 -6 -1 55.15 5.03 5 -6 0 45.41 5.73 5 -6 0 38.68 4.29 5 -6 1 317.80 14.92 5 -6 1 269.47 12.40 5 -6 2 33.88 4.81 5 -6 2 29.24 3.95 5 -6 3 102.00 7.91 5 -6 3 88.03 7.04 5 -6 4 300.54 13.87 5 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99.34 5.30 5 4 11 14.91 3.82 5 4 11 13.25 1.79 5 4 12 20.12 4.21 5 4 12 16.60 1.79 5 4 13 314.53 15.91 5 4 14 30.82 5.20 5 4 15 8.39 3.51 5 4 16 31.91 5.43 5 4 17 33.65 5.57 5 4 18 85.06 8.84 5 4 19 27.83 5.17 5 4 20 71.37 8.36 5 4 21 3.56 3.06 5 4 22 112.76 10.66 5 4 23 17.81 4.71 5 4 24 -0.99 2.36 -5 -5 18 22.52 5.77 -5 -5 17 32.21 6.66 -5 -5 16 7.74 3.98 -5 -5 15 2.43 2.90 -5 -5 14 99.15 10.40 -5 -5 13 -1.85 3.20 -5 -5 12 0.37 3.15 -5 -5 11 125.19 10.91 -5 -5 10 56.77 7.35 -5 -5 9 43.91 6.46 5 5 -9 45.01 2.65 -5 -5 8 -0.53 3.05 5 5 -8 2.07 1.05 -5 -5 7 359.26 17.42 5 5 -7 363.22 11.57 -5 -5 6 41.32 5.87 5 5 -6 55.66 4.09 -5 -5 5 67.20 7.36 5 5 -5 69.36 4.80 5 5 -5 62.79 6.40 -5 -5 4 111.67 8.97 5 5 -4 112.08 6.39 5 5 -4 113.39 8.53 5 5 -3 269.62 10.85 5 5 -3 261.46 13.14 5 5 -2 16.77 2.79 5 5 -2 10.02 2.55 5 5 -1 6.41 2.39 5 5 -1 6.01 2.04 5 5 0 246.45 11.09 5 5 0 254.46 12.20 5 5 1 568.51 18.96 5 5 1 565.57 19.58 5 5 2 2.21 2.07 5 5 2 2.58 1.91 5 5 3 104.04 6.96 5 5 3 116.40 7.85 5 5 4 245.51 11.18 5 5 4 274.42 12.54 5 5 5 3.79 2.43 5 5 5 2.59 1.63 5 5 6 62.63 5.06 5 5 6 63.84 6.28 5 5 7 57.74 4.61 5 5 7 70.06 6.61 5 5 8 4.21 2.78 5 5 8 2.38 1.29 5 5 9 78.64 5.25 5 5 9 80.19 7.24 5 5 10 10.57 3.52 5 5 10 9.60 1.87 5 5 11 89.67 5.26 5 5 11 89.51 8.01 5 5 12 239.34 8.96 5 5 12 265.25 14.33 5 5 13 46.29 3.47 5 5 13 56.99 6.62 5 5 14 256.65 14.69 5 5 15 7.32 3.37 5 5 16 39.45 6.06 5 5 17 80.21 8.56 5 5 18 -1.33 2.63 5 5 19 356.82 19.30 5 5 20 31.13 5.77 5 5 21 74.30 8.62 5 5 22 79.01 9.12 5 5 23 14.27 4.61 5 5 24 14.50 4.13 -5 -6 18 -2.71 3.11 -5 -6 17 67.37 9.47 -5 -6 16 4.69 3.08 -5 -6 15 18.13 5.33 -5 -6 14 6.36 3.22 -5 -6 13 25.76 5.50 -5 -6 12 3.79 2.94 -5 -6 11 0.42 2.71 -5 -6 10 109.88 10.04 5 6 -9 81.50 3.58 -5 -6 9 75.71 8.16 5 6 -8 64.96 3.76 -5 -6 8 65.21 7.36 5 6 -7 730.69 19.25 -5 -6 7 706.43 26.66 5 6 -6 10.75 2.12 -5 -6 6 16.20 4.72 5 6 -5 83.42 5.37 -5 -6 5 85.51 8.13 5 6 -4 2.71 1.55 -5 -6 4 10.83 4.10 5 6 -3 73.17 5.38 -5 -6 3 70.37 7.43 5 6 -3 69.56 6.57 5 6 -2 8.92 2.43 5 6 -2 10.80 2.91 5 6 -1 2.00 1.80 5 6 -1 1.08 1.66 5 6 0 120.22 8.36 5 6 0 120.90 7.68 5 6 1 145.96 9.04 5 6 1 145.35 8.59 5 6 2 539.68 19.30 5 6 2 555.91 19.31 5 6 3 54.59 5.35 5 6 3 51.07 5.52 5 6 4 3.72 2.66 5 6 4 1.22 1.36 5 6 5 26.61 4.17 5 6 5 25.89 3.60 5 6 6 34.58 4.81 5 6 6 28.55 3.64 5 6 7 10.93 3.52 5 6 7 7.94 2.10 5 6 8 89.13 6.16 5 6 8 93.21 7.88 5 6 9 243.36 10.65 5 6 9 234.92 13.18 5 6 10 0.70 2.72 5 6 10 -0.12 1.26 5 6 11 111.13 6.55 5 6 11 131.34 9.91 5 6 12 3.95 3.14 5 6 12 1.13 0.92 5 6 13 63.17 4.59 5 6 13 83.64 8.20 5 6 14 157.31 7.35 5 6 14 170.21 11.95 5 6 15 4.51 3.17 5 6 16 80.25 8.55 5 6 17 59.39 7.49 5 6 18 196.40 14.01 5 6 19 171.18 13.22 5 6 20 22.43 5.04 5 6 21 188.54 14.23 5 6 22 -1.89 2.68 5 6 23 4.05 2.58 -5 -7 17 -0.14 2.75 -5 -7 16 -4.68 3.81 -5 -7 15 99.90 11.06 -5 -7 14 20.13 5.24 -5 -7 13 47.14 7.34 -5 -7 12 66.49 8.43 -5 -7 11 0.55 2.73 -5 -7 10 60.46 7.68 -5 -7 9 47.60 6.55 5 7 -9 36.87 2.38 -5 -7 8 92.04 8.94 5 7 -8 92.60 4.75 -5 -7 7 5.67 2.98 5 7 -7 6.13 1.52 -5 -7 6 114.61 9.67 5 7 -6 112.04 6.20 -5 -7 5 56.21 6.94 5 7 -5 58.05 4.61 -5 -7 4 2.40 2.79 5 7 -4 4.58 1.82 -5 -7 3 26.14 4.96 5 7 -3 25.42 3.46 5 7 -2 52.08 4.87 5 7 -1 16.78 3.09 5 7 -1 16.52 3.39 5 7 0 122.12 8.66 5 7 0 115.54 7.64 5 7 1 42.16 4.86 5 7 1 41.10 4.95 5 7 2 329.56 14.72 5 7 2 310.21 13.92 5 7 3 15.74 3.52 5 7 3 13.54 2.97 5 7 4 62.96 5.77 5 7 4 64.99 6.31 5 7 5 27.76 4.74 5 7 5 16.08 3.06 5 7 6 51.49 5.96 5 7 6 46.97 4.97 5 7 7 77.96 6.28 5 7 7 93.93 8.08 5 7 8 45.20 5.86 5 7 8 45.61 4.80 5 7 9 64.95 5.55 5 7 9 69.86 7.43 5 7 10 193.64 9.96 5 7 10 219.89 13.12 5 7 11 115.46 7.29 5 7 11 136.85 10.37 5 7 12 0.56 2.57 5 7 12 4.41 1.45 5 7 13 109.13 6.89 5 7 13 139.58 10.89 5 7 14 1.74 2.27 5 7 14 -0.49 1.24 5 7 15 522.61 23.19 5 7 16 87.25 9.19 5 7 17 4.31 3.05 5 7 18 60.53 7.81 5 7 19 2.92 2.94 5 7 20 55.38 7.89 5 7 21 20.23 5.39 5 7 22 37.20 6.65 -5 -8 16 5.99 3.24 -5 -8 15 123.70 12.42 -5 -8 14 22.79 5.53 -5 -8 13 22.30 5.55 -5 -8 12 5.79 3.49 -5 -8 11 122.60 11.22 -5 -8 10 14.27 4.38 -5 -8 9 30.90 5.57 5 8 -9 27.65 2.22 -5 -8 8 105.78 9.92 5 8 -8 123.06 5.82 -5 -8 7 133.36 10.76 5 8 -7 138.68 6.85 -5 -8 6 14.21 3.96 5 8 -6 14.26 2.42 -5 -8 5 19.09 4.46 5 8 -5 23.19 3.09 -5 -8 4 2.15 2.76 5 8 -4 1.17 1.41 -5 -8 3 10.15 3.76 5 8 -3 4.83 2.32 -5 -8 2 11.56 3.99 5 8 -2 4.14 1.71 5 8 -1 106.11 7.53 5 8 0 74.35 6.46 5 8 1 203.21 10.91 5 8 2 6.09 3.01 5 8 3 341.20 15.49 5 8 3 351.77 15.53 5 8 4 146.40 9.52 5 8 4 144.40 9.88 5 8 5 163.16 9.97 5 8 5 159.20 10.52 5 8 6 9.90 3.46 5 8 6 5.96 2.31 5 8 7 287.69 13.59 -5 -8 -7 314.32 14.46 5 8 7 305.06 15.43 5 8 8 65.29 6.05 -5 -8 -8 70.77 6.33 5 8 8 85.07 7.92 5 8 9 48.66 5.21 -5 -8 -9 60.91 5.98 5 8 9 60.03 7.01 5 8 10 144.72 9.04 -5 -8 -10 166.49 9.75 5 8 10 160.10 11.53 5 8 11 0.83 2.78 5 8 11 0.60 1.46 -5 -8 -11 -0.68 1.62 5 8 12 394.98 15.81 -5 -8 -12 424.11 16.81 5 8 13 27.01 4.95 5 8 13 15.53 3.00 -5 -8 -13 29.65 4.16 5 8 14 79.21 6.30 5 8 14 92.07 9.27 -5 -8 -14 83.82 6.52 5 8 15 95.91 9.63 -5 -8 -15 82.86 6.43 5 8 16 7.09 3.73 5 8 17 192.20 14.16 5 8 18 51.82 7.66 5 8 19 3.40 3.20 5 8 20 62.60 8.60 5 8 21 23.17 5.36 -5 -9 16 31.15 6.87 -5 -9 15 27.21 6.34 -5 -9 14 80.16 9.83 -5 -9 13 7.45 3.55 -5 -9 12 36.72 6.44 -5 -9 11 28.43 5.79 -5 -9 10 55.38 7.75 -5 -9 9 66.75 8.28 -5 -9 8 14.57 3.92 5 9 -8 16.22 2.27 -5 -9 7 129.62 10.77 5 9 -7 139.33 7.18 -5 -9 6 76.17 8.00 5 9 -6 86.47 5.99 -5 -9 5 329.64 17.03 5 9 -5 318.08 12.78 -5 -9 4 3.54 2.74 5 9 -4 7.92 2.31 -5 -9 3 89.21 8.50 5 9 -3 89.38 6.72 -5 -9 2 145.41 10.67 5 9 -2 143.22 8.82 5 9 -1 11.11 2.86 5 9 0 56.00 5.86 5 9 1 19.52 3.85 5 9 2 99.64 7.98 5 9 3 436.93 18.31 5 9 4 732.27 25.80 -5 -9 -5 90.52 8.10 5 9 5 91.35 8.32 -5 -9 -6 6.16 2.99 5 9 6 7.54 3.41 -5 -9 -7 627.18 23.04 5 9 7 613.63 24.04 5 9 8 32.54 5.63 -5 -9 -8 28.37 4.65 5 9 9 116.88 8.62 -5 -9 -9 132.25 9.39 5 9 9 138.70 10.67 5 9 10 71.24 6.69 -5 -9 -10 82.98 7.37 5 9 10 89.91 8.80 5 9 11 4.10 3.54 5 9 11 0.98 1.36 -5 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107.72 10.22 -5 -12 -5 -0.01 2.29 -5 -12 -6 4.02 3.31 -5 -12 -7 240.87 15.10 -5 -12 -8 136.24 11.34 -5 -12 -9 16.77 4.15 5 12 9 10.45 3.94 -5 -12 -10 5.65 2.76 5 12 10 3.11 3.12 5 12 11 -2.59 3.35 -5 -12 -11 4.67 2.92 5 12 12 59.91 8.36 -5 -12 -12 46.71 6.42 -5 -12 -13 27.51 5.26 5 12 13 26.42 6.40 -5 -12 -14 97.59 9.33 5 12 14 106.19 11.39 -5 -12 -15 0.99 2.55 5 12 15 9.27 4.39 -5 -12 -16 56.48 6.89 -5 -13 11 5.76 3.57 -5 -13 10 44.06 7.31 -5 -13 9 -1.77 2.54 -5 -13 8 5.90 2.92 -5 -13 7 16.81 4.65 -5 -13 6 25.64 4.92 -5 -13 5 81.72 8.67 -5 -13 4 53.29 6.93 5 13 -4 47.46 5.77 -5 -13 3 110.15 9.92 5 13 -3 100.49 8.61 -5 -13 2 35.58 5.38 5 13 -2 39.38 5.62 -5 -13 1 15.83 4.07 5 13 -1 18.85 4.28 -5 -13 0 50.72 6.49 -5 -13 -1 3.01 2.40 -5 -13 -1 -2.85 2.64 -5 -13 -2 2.35 2.64 -5 -13 -2 -4.12 3.19 -5 -13 -3 4.01 3.35 -5 -13 -4 149.62 12.69 -5 -13 -5 2.86 2.46 -5 -13 -6 42.48 6.64 -5 -13 -7 5.43 3.02 -5 -13 -8 89.60 9.52 -5 -13 -9 28.53 5.62 -5 -13 -10 43.13 6.56 -5 -13 -11 3.56 2.96 5 13 11 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138.24 6.37 6 4 12 152.72 11.10 6 4 12 138.85 5.83 6 4 13 344.69 17.45 6 4 13 327.26 9.06 6 4 14 -1.49 2.59 6 4 15 308.93 17.03 6 4 16 1.87 2.60 6 4 17 151.90 11.98 6 4 18 -0.45 2.80 6 4 19 32.75 6.02 6 4 20 48.32 7.22 6 4 21 16.51 4.68 6 4 22 37.91 6.72 -6 -5 17 48.79 8.20 -6 -5 16 73.81 9.94 -6 -5 15 0.67 2.67 -6 -5 14 23.58 5.51 -6 -5 13 3.66 3.50 -6 -5 12 17.11 4.73 -6 -5 11 145.42 12.30 -6 -5 10 42.45 6.74 -6 -5 9 45.50 6.63 6 5 -9 44.28 3.40 -6 -5 8 30.14 5.81 6 5 -8 27.24 2.88 -6 -5 7 3.31 2.96 6 5 -7 6.98 1.86 -6 -5 6 44.90 6.40 6 5 -6 50.05 4.35 -6 -5 5 2.16 2.72 6 5 -5 2.45 1.77 -6 -5 4 17.15 4.39 6 5 -4 12.76 2.66 6 5 -3 259.41 11.52 6 5 -2 122.11 7.79 6 5 -1 5.28 1.96 6 5 -1 7.88 2.41 6 5 0 184.81 10.14 6 5 0 181.20 10.88 6 5 1 8.35 2.73 6 5 1 8.68 2.74 6 5 2 199.91 11.01 6 5 2 196.65 10.88 6 5 3 503.69 19.36 6 5 3 523.71 19.02 6 5 4 83.84 7.28 6 5 4 78.52 6.44 6 5 5 7.22 3.07 6 5 5 9.88 2.51 6 5 6 2.99 2.67 6 5 6 4.80 1.85 6 5 7 306.26 14.87 6 5 7 269.60 11.82 6 5 8 44.13 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51.64 6.16 6 7 5 40.04 4.99 6 7 6 296.84 13.74 6 7 6 294.53 14.98 6 7 7 31.81 5.15 6 7 7 32.46 4.25 6 7 8 80.36 6.49 6 7 8 85.68 8.01 6 7 9 73.05 6.12 6 7 9 88.48 8.36 6 7 10 0.85 2.41 6 7 10 2.49 1.52 6 7 11 217.85 10.69 6 7 11 259.36 15.04 6 7 12 124.56 7.61 6 7 12 146.64 11.42 6 7 13 61.15 7.52 6 7 14 15.96 4.52 6 7 15 49.85 7.10 6 7 16 -0.68 2.47 6 7 17 4.30 2.84 6 7 18 14.00 4.53 6 7 19 63.55 8.69 6 7 20 45.31 7.43 -6 -8 15 73.58 9.95 -6 -8 14 5.74 2.98 -6 -8 13 2.81 2.64 -6 -8 12 2.92 2.75 -6 -8 11 11.17 3.97 -6 -8 10 2.92 3.06 -6 -8 9 87.45 9.51 -6 -8 8 34.18 6.05 6 8 -8 35.88 3.36 -6 -8 7 138.90 11.58 6 8 -7 141.74 7.41 -6 -8 6 52.88 7.34 6 8 -6 43.87 4.25 -6 -8 5 26.72 5.39 6 8 -5 33.57 3.92 -6 -8 4 315.46 17.20 6 8 -4 299.89 12.93 -6 -8 3 4.62 3.40 6 8 -3 8.27 2.34 -6 -8 2 478.61 21.48 6 8 -2 482.03 17.89 6 8 -1 12.74 3.04 6 8 0 223.16 11.77 6 8 1 411.63 17.08 6 8 2 415.29 17.63 6 8 3 410.49 17.67 6 8 4 37.13 5.30 6 8 5 12.87 3.67 6 8 6 250.77 14.03 6 8 7 35.68 5.46 6 8 7 40.61 4.96 6 8 8 105.24 7.94 6 8 8 123.27 9.92 6 8 9 1.86 2.66 6 8 9 2.28 1.72 6 8 10 67.96 6.29 6 8 10 78.83 8.31 6 8 11 25.77 5.23 6 8 11 21.35 3.36 6 8 12 112.39 7.70 6 8 12 124.02 10.75 6 8 13 4.35 3.01 6 8 14 10.52 4.07 6 8 15 96.43 10.02 6 8 16 64.18 8.53 6 8 17 139.57 12.46 6 8 18 2.55 3.04 6 8 19 87.87 10.07 -6 -9 14 7.06 3.28 -6 -9 13 5.59 4.13 -6 -9 12 7.91 3.98 -6 -9 11 3.84 2.71 -6 -9 10 9.55 3.94 -6 -9 9 14.50 4.53 -6 -9 8 78.81 9.17 -6 -9 7 174.03 13.24 6 9 -7 161.10 8.15 -6 -9 6 12.56 4.02 6 9 -6 6.96 2.13 -6 -9 5 236.84 15.23 6 9 -5 249.33 11.48 -6 -9 4 11.40 4.13 6 9 -4 7.05 2.31 -6 -9 3 137.58 11.24 6 9 -3 148.55 9.10 -6 -9 2 162.14 11.92 6 9 -2 153.78 9.67 6 9 -1 58.09 5.93 6 9 0 168.77 10.46 6 9 1 9.23 2.77 6 9 2 137.20 9.67 6 9 3 86.57 8.23 6 9 4 331.32 16.23 6 9 5 2.46 2.54 6 9 6 14.74 3.87 6 9 7 1.66 2.29 6 9 8 80.06 8.38 6 9 9 24.61 5.16 6 9 10 0.16 2.99 6 9 11 6.42 3.25 6 9 12 116.77 11.07 6 9 13 228.52 15.37 6 9 14 119.30 11.25 6 9 15 42.38 7.01 6 9 16 85.77 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8 34.39 6.04 7 -6 9 7.54 3.41 7 -6 10 15.58 4.82 7 -6 11 33.97 6.51 7 -6 12 66.12 8.72 7 -6 13 57.86 8.31 -7 5 16 16.36 4.69 -7 5 15 1.70 2.49 -7 5 14 41.79 6.62 -7 5 13 75.37 8.62 -7 5 12 55.55 7.06 -7 5 11 79.93 8.28 -7 5 10 16.43 3.93 -7 5 9 118.61 9.66 -7 5 8 19.70 4.06 -7 5 7 37.03 5.23 -7 5 6 97.71 8.33 -7 5 5 9.82 3.02 7 -5 -4 164.09 12.42 -7 5 4 165.47 10.66 7 -5 -3 45.08 6.62 -7 5 3 45.02 5.55 7 -5 -2 62.41 7.46 -7 5 2 59.89 6.13 7 -5 -1 8.39 3.40 -7 5 1 11.45 3.09 7 -5 0 31.60 5.26 7 -5 1 8.78 3.49 7 -5 2 139.80 10.34 7 -5 2 155.03 12.07 7 -5 3 135.24 11.26 7 -5 3 122.82 9.47 7 -5 4 23.41 4.34 7 -5 4 22.07 5.30 7 -5 5 -1.18 2.19 7 -5 5 2.18 2.41 7 -5 6 15.32 3.35 7 -5 6 10.84 4.01 7 -5 7 68.60 8.25 7 -5 7 67.54 6.45 7 -5 8 55.59 5.57 7 -5 8 60.07 7.93 7 -5 9 82.69 9.21 7 -5 10 124.72 11.50 7 -5 11 35.42 6.39 7 -5 12 200.99 14.74 7 -5 13 30.78 6.08 7 -5 14 74.80 9.16 7 -5 15 82.64 9.78 -7 4 18 -8.56 3.95 -7 4 17 42.39 7.17 -7 4 16 36.98 6.70 -7 4 15 10.81 3.92 -7 4 14 107.79 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2.70 2.11 -7 3 3 30.62 5.05 7 -3 -2 31.04 5.32 7 -3 -1 3.95 2.49 7 -3 0 45.09 6.24 7 -3 1 168.47 11.87 7 -3 2 62.21 7.26 7 -3 3 5.15 2.57 7 -3 3 5.60 3.39 7 -3 4 79.29 8.33 7 -3 4 82.32 7.09 7 -3 5 69.46 7.70 7 -3 5 63.71 6.02 7 -3 6 119.42 10.29 7 -3 6 127.53 8.36 7 -3 7 5.07 3.06 7 -3 7 5.62 2.13 7 -3 8 2.95 2.79 7 -3 8 3.18 1.75 7 -3 9 277.22 16.36 7 -3 10 1.04 2.69 7 -3 11 119.75 10.81 7 -3 12 13.17 4.27 7 -3 13 148.95 12.34 7 -3 14 76.93 9.03 7 -3 15 20.93 4.84 7 -3 16 1.96 2.88 7 -3 17 3.63 2.51 7 -3 18 -0.69 3.32 -7 2 18 104.43 11.88 -7 2 17 7.50 4.09 -7 2 16 8.76 4.22 -7 2 15 28.76 6.13 -7 2 14 22.08 5.15 -7 2 13 41.21 6.61 -7 2 12 6.92 3.28 -7 2 11 -0.89 2.76 -7 2 10 0.02 2.33 -7 2 9 107.62 9.89 -7 2 8 4.63 2.75 -7 2 7 27.24 5.23 -7 2 6 3.93 3.13 -7 2 5 80.57 8.01 7 -2 -4 23.18 4.29 -7 2 4 23.04 4.77 7 -2 -3 17.96 4.07 -7 2 3 29.17 5.28 7 -2 -2 47.95 6.19 7 -2 -1 -1.73 2.53 7 -2 0 18.17 4.22 7 -2 1 150.69 11.02 7 -2 2 95.36 8.68 7 -2 3 273.45 15.21 7 -2 4 26.77 4.99 7 -2 5 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4 9 38.34 4.00 7 4 10 136.01 10.79 7 4 10 124.44 7.00 7 4 11 627.46 25.45 7 4 11 618.73 18.00 7 4 12 74.74 8.42 7 4 13 171.84 12.80 7 4 14 20.40 4.96 7 4 15 39.28 6.54 7 4 16 5.94 2.78 7 4 17 7.29 3.53 7 4 18 3.63 3.10 7 4 19 67.91 8.80 7 4 20 10.18 3.93 -7 -5 15 23.45 6.01 -7 -5 14 2.84 3.98 -7 -5 13 58.78 9.03 -7 -5 12 121.95 12.09 -7 -5 11 214.19 15.85 -7 -5 10 5.51 4.19 7 5 -9 1.96 1.08 -7 -5 9 5.54 3.61 -7 -5 8 -1.33 2.74 7 5 -8 0.62 1.42 -7 -5 7 22.81 5.19 7 5 -7 26.05 3.46 -7 -5 6 32.60 6.11 7 5 -6 39.55 4.43 -7 -5 5 13.44 4.27 7 5 -5 11.84 2.62 -7 -5 4 78.99 8.94 7 5 -4 73.56 6.18 7 5 -3 13.31 2.93 7 5 -2 461.82 17.99 7 5 -1 219.48 11.78 7 5 0 81.66 7.15 7 5 1 11.65 3.36 7 5 2 110.61 8.70 7 5 3 144.17 10.04 7 5 3 144.27 9.60 7 5 4 113.66 9.13 7 5 4 105.46 7.99 7 5 5 216.85 12.78 7 5 5 202.51 11.10 7 5 6 308.00 15.59 7 5 6 278.74 13.01 7 5 7 179.67 11.95 7 5 7 167.23 9.54 7 5 8 452.80 19.78 7 5 8 379.27 15.20 7 5 9 168.70 11.74 7 5 9 138.49 8.11 7 5 10 82.01 8.37 7 5 10 64.23 5.20 7 5 11 94.16 9.10 7 5 11 77.84 5.44 7 5 12 0.18 3.09 7 5 13 6.32 3.76 7 5 14 5.82 3.50 7 5 15 38.02 6.35 7 5 16 108.17 10.58 7 5 17 1.60 2.66 7 5 18 51.39 7.61 7 5 19 45.69 7.48 -7 -6 14 11.48 4.45 -7 -6 13 -2.86 3.18 -7 -6 12 28.24 6.52 -7 -6 11 5.15 2.66 -7 -6 10 31.24 6.69 7 6 -9 42.47 3.75 -7 -6 9 35.75 7.03 7 6 -8 17.75 2.76 -7 -6 8 21.54 5.37 7 6 -7 9.95 2.25 -7 -6 7 14.03 4.89 7 6 -6 99.10 6.83 -7 -6 6 102.19 10.25 7 6 -5 91.44 6.72 -7 -6 5 86.24 9.25 7 6 -4 96.85 7.17 -7 -6 4 84.70 9.29 7 6 -3 153.91 9.26 -7 -6 3 163.84 12.59 7 6 -2 39.20 4.89 7 6 -1 178.89 10.59 7 6 0 337.56 15.42 7 6 1 637.50 22.84 7 6 2 274.27 14.08 7 6 3 481.71 20.02 7 6 4 175.99 11.69 7 6 4 173.34 10.77 7 6 5 165.24 11.33 7 6 5 163.56 10.14 7 6 6 80.34 7.90 7 6 6 75.07 6.66 7 6 7 128.87 10.43 7 6 7 129.72 8.65 7 6 8 8.95 3.60 7 6 8 3.97 1.79 7 6 9 253.14 14.95 7 6 9 228.12 11.19 7 6 10 46.95 6.61 7 6 10 34.48 4.04 7 6 11 46.26 6.63 7 6 11 44.06 4.46 7 6 12 55.80 7.43 7 6 13 2.44 2.47 7 6 14 13.87 4.17 7 6 15 270.63 17.06 7 6 16 18.73 4.62 7 6 17 46.20 7.50 7 6 18 3.45 3.23 7 6 19 1.52 2.71 -7 -7 14 1.54 3.12 -7 -7 13 0.33 2.52 -7 -7 12 2.65 2.91 -7 -7 11 27.67 6.14 -7 -7 10 4.99 3.54 -7 -7 9 75.18 9.23 7 7 -8 57.33 4.59 -7 -7 8 52.27 7.74 7 7 -7 76.49 5.70 -7 -7 7 69.38 8.68 7 7 -6 304.30 12.75 -7 -7 6 278.50 17.38 7 7 -5 76.52 6.26 -7 -7 5 72.53 8.69 7 7 -4 81.73 6.64 -7 -7 4 83.45 9.17 7 7 -3 131.09 8.62 -7 -7 3 123.89 11.10 7 7 -2 71.47 6.50 7 7 -1 193.54 11.15 7 7 0 23.56 4.29 7 7 1 493.42 19.81 7 7 2 12.18 3.32 7 7 3 13.19 3.64 7 7 4 418.17 18.73 7 7 5 79.70 7.95 7 7 6 135.15 10.44 7 7 7 85.57 8.36 7 7 7 62.27 6.18 7 7 8 52.53 6.71 7 7 8 45.24 5.14 7 7 9 12.10 3.89 7 7 9 14.34 3.04 7 7 10 52.77 7.18 7 7 10 42.82 4.87 7 7 11 8.43 3.50 7 7 12 238.39 15.58 7 7 13 22.43 5.10 7 7 14 9.09 3.84 7 7 15 16.26 4.49 7 7 16 3.65 3.42 7 7 17 194.81 15.09 7 7 18 32.14 6.49 -7 -8 13 -4.12 3.29 -7 -8 12 20.20 5.34 -7 -8 11 7.16 3.80 -7 -8 10 2.37 3.53 -7 -8 9 26.16 5.78 -7 -8 8 15.84 4.70 -7 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6 2 5.93 2.90 11 7 -1 35.22 6.30 11 7 0 4.29 3.19 11 7 1 2.83 2.55 11 7 2 6.91 3.32 11 8 1 24.17 5.69 0 0 0 0.00 0.00 TITL moc93 in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 8.285612 12.119137 19.239279 82.1050 86.2203 77.0711 ZERR 8.00 0.000331 0.000455 0.000623 0.0029 0.0029 0.0033 LATT 1 SFAC C H N O UNIT 88.00 80.00 8.00 8.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 83636 _shelx_fab_file ; -11 -7 1 0.4761 -0.0959 -11 -6 1 1.3704 -0.1027 -11 -6 2 -0.1642 -0.0845 -11 -5 1 1.9506 -0.0049 -11 -5 2 0.7629 -0.0607 -11 -5 3 -0.2712 -0.0761 -11 -4 1 1.8658 0.0169 -11 -4 2 1.8030 0.0323 -11 -4 3 0.7673 -0.0077 -11 -4 4 0.2438 -0.0466 -11 -3 1 0.7548 -0.0654 -11 -3 2 2.2507 0.0089 -11 -3 3 2.1566 0.0751 -11 -3 4 1.1971 0.0455 -11 -2 1 -0.9241 -0.0183 -11 -2 2 1.1782 -0.0128 -11 -2 3 2.6026 0.0444 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-4.4725 0.0253 10 7 4 -6.6759 0.0044 10 7 5 -2.0693 -0.0333 10 7 6 3.9862 -0.0481 10 7 7 6.0542 -0.0249 10 8 0 0.1849 0.0144 10 8 1 2.6318 -0.0196 10 8 2 3.0044 -0.0116 10 8 3 -0.7320 0.0188 10 8 4 -4.9267 0.0151 10 8 5 -4.4197 -0.0144 10 8 6 0.3133 -0.0429 10 8 7 4.5133 -0.0177 10 9 0 0.4240 0.0313 10 9 1 0.9551 -0.0279 10 9 2 2.0727 -0.0031 10 9 3 1.3528 0.0291 10 9 4 -1.6173 -0.0196 10 9 5 -3.4769 -0.0631 10 9 6 -1.9322 -0.0451 10 10 0 0.9053 0.0721 10 10 1 0.6226 -0.0472 10 10 2 1.2513 -0.0173 10 10 3 1.7292 0.0853 10 10 4 0.4621 0.0179 10 11 2 0.7303 -0.0832 10 11 3 1.6210 0.0732 11 3 0 -1.7505 0.0257 11 4 0 -0.2378 0.0031 11 4 1 -2.8888 0.0175 11 5 0 0.9074 -0.0563 11 5 1 -1.9868 -0.0329 11 5 2 -3.7818 0.0378 11 6 0 1.4262 0.0303 11 6 1 -0.9547 -0.0310 11 6 2 -3.3554 -0.0168 11 7 0 1.0697 0.1193 11 7 1 -0.1432 0.0800 11 7 2 -2.2070 0.0296 11 8 1 -0.1613 0.1248 0 0 0 0.0 0.0 ; _shelx_fab_checksum 24112 _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 1.132 _oxdiff_exptl_absorpt_empirical_full_min 0.915