#------------------------------------------------------------------------------ #$Date: 2025-01-23 01:09:21 +0200 (Thu, 23 Jan 2025) $ #$Revision: 297424 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573736.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1573736 loop_ _publ_author_name 'Das, Saikat' 'Sakai, Jin' 'Nakatani, Riki' 'Kondo, Ayumu' 'Tomioka, Rina' 'Das, Subhabrata' 'Takahashi, Shuntaro' 'Kawawaki, Tokuhisa' 'Biswas, Sourav' 'Negishi, Yuichi' _publ_section_title ; Tunable structural rearrangement in Cu cluster assemblies through linker and solvent alterations ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC07730J _journal_year 2025 _chemical_formula_moiety 'C82 H84 Cu6 N8 S4, 10.5[C4H9NO]' _chemical_formula_sum 'C124 H178.5 Cu6 N18.5 O10.5 S4' _chemical_formula_weight 2605.82 _space_group_crystal_system cubic _space_group_IT_number 205 _space_group_name_Hall '-P 2ac 2ab 3' _space_group_name_H-M_alt 'P a -3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2024-05-06 _audit_creation_method ; Olex2 1.5-alpha (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-11-05 deposited with the CCDC. 2025-01-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 30.9370(4) _cell_length_b 30.9370(4) _cell_length_c 30.9370(4) _cell_measurement_reflns_used 2436 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 40.3270 _cell_measurement_theta_min 3.1820 _cell_volume 29609.7(7) _computing_cell_refinement 'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro system (CCD 43.107a 64-bit (release 07-02-2024))' _computing_data_reduction 'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)' _computing_molecular_graphics 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.977 _diffrn_measured_fraction_theta_max 0.977 _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 46.00 111.00 0.50 24.60 -- 54.83 73.00 154.00 130 2 \w 25.00 60.00 0.50 24.60 -- 109.67 -48.00-151.00 70 3 \w 21.00 51.00 0.50 24.60 -- 109.67 -40.00 92.00 60 4 \w 42.00 68.00 0.50 6.15 -- 0.00-125.00 -88.00 52 5 \w 22.00 48.00 0.50 24.60 -- 109.67 -37.00-120.00 52 6 \w 25.00 60.00 0.50 24.60 -- 109.67 -50.00-180.00 70 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0493938000 _diffrn_orient_matrix_UB_12 -0.0065756000 _diffrn_orient_matrix_UB_13 -0.0001394000 _diffrn_orient_matrix_UB_21 0.0037549000 _diffrn_orient_matrix_UB_22 0.0285687000 _diffrn_orient_matrix_UB_23 -0.0406221000 _diffrn_orient_matrix_UB_31 0.0054070000 _diffrn_orient_matrix_UB_32 0.0402241000 _diffrn_orient_matrix_UB_33 0.0287837000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0321 _diffrn_reflns_av_unetI/netI 0.0443 _diffrn_reflns_Laue_measured_fraction_full 0.977 _diffrn_reflns_Laue_measured_fraction_max 0.977 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 20402 _diffrn_reflns_point_group_measured_fraction_full 0.977 _diffrn_reflns_point_group_measured_fraction_max 0.977 _diffrn_reflns_theta_full 63.818 _diffrn_reflns_theta_max 63.818 _diffrn_reflns_theta_min 4.287 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Cu) X-ray Source' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.901 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.76345 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.107a (Rigaku Oxford Diffraction, 2024) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour Yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.169 _exptl_crystal_description block _exptl_crystal_F_000 10992 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.298 _refine_diff_density_min -0.206 _refine_diff_density_rms 0.032 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 256 _refine_ls_number_reflns 7963 _refine_ls_number_restraints 305 _refine_ls_restrained_S_all 0.999 _refine_ls_R_factor_all 0.2063 _refine_ls_R_factor_gt 0.1048 _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^)+(0.0100P)^2^+150.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1627 _refine_ls_wR_factor_ref 0.2430 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1863 _reflns_number_total 7963 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc07730j2.cif _cod_data_source_block Cu6-tppa _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_colour_primary' value 'Yellow' was changed to 'yellow' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_original_cell_volume 29609.8(10) _cod_original_formula_sum 'C124 H178.50 Cu6 N18.50 O10.50 S4' _cod_database_code 1573736 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula CHCuSONF _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. ; _shelx_estimated_absorpt_t_max 0.764 _shelx_estimated_absorpt_t_min 0.764 _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. Restrained distances S1-C12 1.9 with sigma of 0.02 3. Rigid bond restraints All non-hydrogen atoms with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 4. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 5.a Me refined with riding coordinates: C15(H15A,H15B,H15C) 5.b Aromatic/amide H refined with riding coordinates: C9(H9), C8(H8), C11(H11), C10(H10), C18(H18), C19(H19), C21(H21), C22(H22), C5(H5), C6(H6), C2(H2), C3(H3), C28(H28), C27(H27), C25(H25), C24(H24) 5.c Fitted hexagon refined as free rotating group: N1(C9,C8,C7,C11,C10), N3(C18,C19,C20,C21,C22), C4(C5,C6,C1,C2,C3), C23(C28, C27,C26,C25,C24) 5.d Idealised Me refined as rotating group: C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C) ; _smtbx_masks_special_details ; A solvent mask was calculated and 3968 electrons were found in a volume of 17694\%A^3^ in 2 voids per unit cell. This is consistent with the presence of 10.5[C4H9NO] per formula unit which account for 4032 electrons per unit cell. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL pa-3 in Pa-3 #205 pa-3.res created by SHELXL-2018/3 at 15:48:37 on 06-May-2024 CELL 1.54178 30.93702 30.93702 30.93702 90 90 90 ZERR 8 0.00035 0.00035 0.00035 0 0 0 LATT 1 SYMM +Z,+X,+Y SYMM +Y,+Z,+X SYMM 0.5-Y,-Z,0.5+X SYMM 0.5+Z,0.5-X,-Y SYMM -Y,0.5+Z,0.5-X SYMM 0.5-Z,-X,0.5+Y SYMM -Z,0.5+X,0.5-Y SYMM 0.5+Y,0.5-Z,-X SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SFAC C H Cu N O S UNIT 992 1428 48 148 84 32 DFIX 1.9 S1 C12 DELU SIMU 0.01 0.02 2 L.S. 4 0 5067 PLAN 47 SIZE 0.15 0.15 0.15 CONF BOND MORE -1 BOND $H ABIN fmap 2 acta SHEL 999 0.859 OMIT 0 0 4 OMIT 0 0 6 OMIT 0 2 5 OMIT 0 2 8 OMIT 0 4 4 OMIT 0 4 7 OMIT 0 4 10 OMIT 1 0 2 OMIT 1 0 6 OMIT 1 1 2 OMIT 1 2 4 OMIT 1 2 5 OMIT 1 2 7 OMIT 1 3 10 OMIT 1 4 4 OMIT 1 4 5 OMIT 1 4 6 OMIT 1 4 7 OMIT 1 5 5 OMIT 1 6 7 OMIT 1 6 9 OMIT 2 0 4 OMIT 2 0 6 OMIT 2 1 3 OMIT 2 1 5 OMIT 2 1 6 OMIT 2 2 4 OMIT 2 2 5 OMIT 2 7 8 OMIT 3 0 4 OMIT 3 0 6 OMIT 3 1 6 OMIT 3 2 5 OMIT 3 3 5 OMIT 3 4 4 OMIT 4 0 8 OMIT 4 1 6 OMIT 4 1 8 OMIT 4 3 6 OMIT 5 3 6 OMIT 5 3 9 OMIT 5 5 6 OMIT 5 6 7 OMIT 6 5 7 OMIT 7 2 8 REM REM REM WGHT 0.010000 150.000000 FVAR 0.17226 CU1 3 0.670744 0.739771 0.213090 11.00000 0.24058 0.35746 = 0.28655 -0.02835 0.00510 -0.00076 CU2 3 0.774452 0.692446 0.214549 11.00000 0.26187 0.27291 = 0.24589 -0.03896 -0.00062 -0.00274 S1 6 0.698021 0.801979 0.198021 10.33333 0.31943 0.31943 = 0.31943 0.03109 -0.03109 0.03109 S2 6 0.710988 0.691742 0.245191 11.00000 0.23595 0.26089 = 0.34182 -0.02501 -0.00889 -0.02662 AFIX 66 N1 4 0.610725 0.727979 0.198583 11.00000 0.24140 0.35445 = 0.27303 -0.06192 0.01404 -0.00315 C9 1 0.601534 0.710557 0.158201 11.00000 0.24130 0.34614 = 0.27590 -0.05371 0.00985 -0.00088 AFIX 43 H9 2 0.623744 0.705617 0.138554 11.00000 -1.20000 AFIX 65 C8 1 0.559149 0.700518 0.147183 11.00000 0.23561 0.31529 = 0.27454 -0.03794 0.00891 -0.00670 AFIX 43 H8 2 0.553000 0.688862 0.120165 11.00000 -1.20000 AFIX 65 C7 1 0.525954 0.707901 0.176547 11.00000 0.23395 0.28643 = 0.25504 -0.03595 -0.00002 -0.00185 C11 1 0.535143 0.725323 0.216929 11.00000 0.22495 0.31141 = 0.26419 -0.04924 -0.00538 0.00003 AFIX 43 H11 2 0.512933 0.730262 0.236575 11.00000 -1.20000 AFIX 65 C10 1 0.577528 0.735362 0.227948 11.00000 0.23620 0.33881 = 0.27264 -0.06360 0.00073 -0.00183 AFIX 43 H10 2 0.583677 0.747018 0.254966 11.00000 -1.20000 AFIX 0 N2 4 0.360467 0.639533 0.139533 10.33333 0.26842 0.26842 = 0.26842 0.04224 -0.04224 -0.04224 AFIX 66 N3 4 0.800957 0.639169 0.188931 11.00000 0.26666 0.28683 = 0.21696 -0.03321 -0.02180 0.00840 C18 1 0.796087 0.629839 0.145251 11.00000 0.27309 0.28024 = 0.21374 -0.03537 -0.03403 0.01954 AFIX 43 H18 2 0.778549 0.647161 0.128046 11.00000 -1.20000 AFIX 65 C19 1 0.817429 0.594618 0.127287 11.00000 0.26320 0.27000 = 0.21280 -0.03167 -0.04015 0.01724 AFIX 43 H19 2 0.814171 0.588376 0.098062 11.00000 -1.20000 AFIX 65 C20 1 0.843641 0.568727 0.153003 11.00000 0.24039 0.26373 = 0.20249 -0.02772 -0.03640 0.00413 C21 1 0.848512 0.578058 0.196682 11.00000 0.23650 0.27310 = 0.20395 -0.03277 -0.02063 -0.00646 AFIX 43 H21 2 0.866049 0.560735 0.213888 11.00000 -1.20000 AFIX 65 C22 1 0.827170 0.613278 0.214647 11.00000 0.24552 0.27970 = 0.20120 -0.03053 -0.01891 -0.00250 AFIX 43 H22 2 0.830428 0.619520 0.243872 11.00000 -1.20000 AFIX 0 N4 4 0.923911 0.423911 0.076089 10.33333 0.25579 0.25579 = 0.25579 -0.02616 -0.02616 0.02616 AFIX 66 C4 1 0.482109 0.694649 0.167394 11.00000 0.23860 0.25631 = 0.24118 -0.01334 -0.00977 -0.00128 C5 1 0.454318 0.682725 0.200623 11.00000 0.25489 0.25633 = 0.24541 0.00548 -0.01953 -0.02582 AFIX 43 H5 2 0.462812 0.686101 0.229261 11.00000 -1.20000 AFIX 65 C6 1 0.413832 0.665757 0.191050 11.00000 0.26295 0.26724 = 0.24860 0.02566 -0.03461 -0.03478 AFIX 43 H6 2 0.395238 0.657779 0.213283 11.00000 -1.20000 AFIX 65 C1 1 0.401136 0.660712 0.148247 11.00000 0.26125 0.26712 = 0.25592 0.03128 -0.03333 -0.04154 C2 1 0.428927 0.672636 0.115018 11.00000 0.25873 0.26735 = 0.24906 0.01209 -0.02351 -0.02460 AFIX 43 H2 2 0.420433 0.669261 0.086380 11.00000 -1.20000 AFIX 65 C3 1 0.469413 0.689604 0.124591 11.00000 0.24634 0.25386 = 0.24630 0.00154 -0.01746 -0.01227 AFIX 43 H3 2 0.488007 0.697582 0.102358 11.00000 -1.20000 AFIX 0 C12 1 0.662600 0.837400 0.162600 10.33333 0.33667 0.33667 = 0.33667 0.02805 -0.02805 0.02805 C13 1 0.654952 0.814821 0.121123 11.00000 0.37857 0.36142 = 0.33070 0.03123 -0.05416 0.05900 AFIX 137 H13A 2 0.633021 0.793213 0.124999 11.00000 -1.50000 H13B 2 0.681246 0.801299 0.111705 11.00000 -1.50000 H13C 2 0.645628 0.835306 0.099761 11.00000 -1.50000 AFIX 0 C14 1 0.685103 0.636898 0.243211 11.00000 0.25728 0.29568 = 0.37825 -0.03241 -0.00678 -0.04622 C15 1 0.641201 0.640852 0.267632 11.00000 0.27239 0.34880 = 0.41284 -0.00893 0.00636 -0.06681 AFIX 33 H15A 2 0.646273 0.651325 0.296398 11.00000 -1.50000 H15B 2 0.622708 0.660665 0.252522 11.00000 -1.50000 H15C 2 0.627589 0.613000 0.269014 11.00000 -1.50000 AFIX 0 C16 1 0.713288 0.608844 0.275347 11.00000 0.29322 0.25197 = 0.39693 -0.02635 0.01045 -0.05066 AFIX 137 H16A 2 0.741911 0.605549 0.263824 11.00000 -1.50000 H16B 2 0.700260 0.580897 0.278833 11.00000 -1.50000 H16C 2 0.714799 0.623060 0.302889 11.00000 -1.50000 AFIX 0 C17 1 0.679640 0.620114 0.196321 11.00000 0.28188 0.28469 = 0.42079 -0.08111 -0.03414 -0.01586 AFIX 137 H17A 2 0.663429 0.640757 0.179769 11.00000 -1.50000 H17B 2 0.664520 0.593019 0.196729 11.00000 -1.50000 H17C 2 0.707587 0.616171 0.183425 11.00000 -1.50000 AFIX 66 C23 1 0.863745 0.531168 0.132806 11.00000 0.25161 0.26777 = 0.20835 -0.02533 -0.02935 0.01385 C28 1 0.880522 0.498581 0.158792 11.00000 0.25083 0.26467 = 0.21544 -0.02793 -0.03860 0.01522 AFIX 43 H28 2 0.878259 0.500544 0.188703 11.00000 -1.20000 AFIX 65 C27 1 0.900683 0.463059 0.140072 11.00000 0.26289 0.25945 = 0.23063 -0.01885 -0.03713 0.01541 AFIX 43 H27 2 0.911908 0.441256 0.157458 11.00000 -1.20000 AFIX 65 C26 1 0.904067 0.460124 0.095366 11.00000 0.26030 0.25589 = 0.22963 -0.02145 -0.03063 0.03003 C25 1 0.887290 0.492712 0.069379 11.00000 0.27484 0.26988 = 0.22129 -0.02055 -0.01877 0.03342 AFIX 43 H25 2 0.889554 0.490748 0.039468 11.00000 -1.20000 AFIX 65 C24 1 0.867129 0.528234 0.088099 11.00000 0.26208 0.26746 = 0.21075 -0.02756 -0.01995 0.03768 AFIX 43 H24 2 0.855904 0.550037 0.070712 11.00000 -1.20000 AFIX 0 HKLF 4 REM pa-3 in Pa-3 #205 REM wR2 = 0.2430, GooF = S = 1.028, Restrained GooF = 0.999 for all data REM R1 = 0.1048 for 1863 Fo > 4sig(Fo) and 0.2063 for all 7963 data REM 256 parameters refined using 305 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.298, deepest hole -0.206, 1-sigma level 0.032 Q1 1 0.7669 0.7333 0.2190 11.00000 0.05 0.30 Q2 1 0.7114 0.8394 0.2162 11.00000 0.05 0.23 Q3 1 0.7314 0.6906 0.2056 11.00000 0.05 0.19 Q4 1 0.6808 0.7399 0.1704 11.00000 0.05 0.18 Q5 1 0.6308 0.7145 0.2121 11.00000 0.05 0.18 Q6 1 0.7922 0.6915 0.1813 11.00000 0.05 0.18 Q7 1 0.6790 0.6757 0.2502 11.00000 0.05 0.18 Q8 1 0.6379 0.8621 0.1379 10.33333 0.05 0.13 Q9 1 0.3126 0.6874 0.1874 10.33333 0.05 0.13 Q10 1 0.6573 0.5817 0.1861 11.00000 0.05 0.12 Q11 1 0.6777 0.6294 0.1521 11.00000 0.05 0.12 Q12 1 0.9162 0.5341 0.2418 11.00000 0.05 0.12 Q13 1 0.8179 0.5943 0.2020 11.00000 0.05 0.11 Q14 1 0.7198 0.6359 0.1646 11.00000 0.05 0.11 Q15 1 0.3961 0.6855 0.2469 11.00000 0.05 0.11 Q16 1 0.7910 0.5888 0.1371 11.00000 0.05 0.10 Q17 1 0.7066 0.7934 0.2066 10.33333 0.05 0.10 Q18 1 0.8020 0.6255 0.2089 11.00000 0.05 0.10 Q19 1 0.7593 0.5472 0.2325 11.00000 0.05 0.09 Q20 1 0.9221 0.4691 0.0938 11.00000 0.05 0.09 Q21 1 0.6341 0.6706 0.1461 11.00000 0.05 0.09 Q22 1 0.7763 0.6204 0.1614 11.00000 0.05 0.09 Q23 1 0.7963 0.6820 0.2373 11.00000 0.05 0.09 Q24 1 0.7337 0.6107 0.2468 11.00000 0.05 0.09 Q25 1 0.7087 0.6201 0.2162 11.00000 0.05 0.09 Q26 1 0.5607 0.6790 0.1062 11.00000 0.05 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0.5553 0.0408 15 25 19 1.8232 0.0935 15 25 20 -1.8636 0.0066 15 25 21 -3.5335 -0.0942 15 25 22 4.4190 -0.0545 15 25 23 -0.5757 0.0298 15 25 24 5.9828 0.0613 15 26 15 -3.4960 0.0041 15 26 16 0.1777 0.0029 15 26 17 -2.9325 0.0300 15 26 18 2.8347 0.0280 15 26 19 -3.8540 -0.0497 15 26 20 0.6824 -0.0346 15 26 21 0.2438 0.0360 15 26 22 -2.9697 0.0272 15 26 23 -1.5409 -0.0145 15 27 15 2.5578 0.0051 15 27 16 2.1986 0.0665 15 27 17 4.7285 -0.0061 15 27 18 -4.4539 -0.0259 15 27 19 -3.1169 -0.0772 15 27 20 -2.5538 0.0486 15 27 21 -2.9521 0.0834 15 27 22 -3.4582 -0.0496 15 28 15 -2.1305 -0.0402 15 28 16 0.5859 -0.0131 15 28 17 -0.9950 -0.0287 15 28 18 2.8221 -0.0039 15 28 19 -1.0180 0.0344 15 28 20 0.4485 -0.0001 15 29 15 1.5868 -0.0250 15 29 16 1.6385 -0.0154 15 29 17 4.0385 0.0479 15 29 18 -0.8092 -0.0073 15 29 19 4.3990 0.0287 15 30 15 -0.2242 -0.0200 15 30 16 7.4413 -0.0199 15 30 17 4.7914 0.0268 15 31 15 0.8422 0.0324 15 31 16 0.3746 0.0634 16 16 16 -4.4457 -0.1081 16 17 16 5.6053 -0.0134 16 17 17 2.4962 0.0090 16 17 18 4.7169 -0.0359 16 17 19 -0.2234 0.0369 16 17 20 3.2903 0.0515 16 17 21 -0.2126 -0.0644 16 17 22 5.9412 -0.0568 16 17 23 -4.3260 0.0744 16 17 24 -2.9084 0.0090 16 17 25 0.6731 0.0448 16 17 26 -4.0072 -0.0005 16 17 27 0.1025 -0.1237 16 17 28 -4.6365 -0.0156 16 17 29 -1.9964 0.0680 16 17 30 0.7666 -0.0157 16 18 16 -3.5263 0.0114 16 18 17 -1.7573 0.0441 16 18 18 -1.2975 0.0734 16 18 19 2.7038 -0.1005 16 18 20 10.1443 -0.0204 16 18 21 -0.5574 0.0601 16 18 22 2.4152 -0.0281 16 18 23 -5.2610 0.0192 16 18 24 3.8252 -0.0177 16 18 25 0.8152 0.0052 16 18 26 0.1187 0.0628 16 18 27 -2.4444 0.0252 16 18 28 6.2320 -0.0687 16 18 29 -0.0697 0.0151 16 19 16 5.4521 -0.0105 16 19 17 -3.2700 -0.1005 16 19 18 2.0416 0.0415 16 19 19 -2.5027 0.0367 16 19 20 -2.8107 -0.0792 16 19 21 1.8791 0.0253 16 19 22 3.0867 0.0298 16 19 23 -2.1022 -0.0469 16 19 24 6.8379 0.0311 16 19 25 0.9759 0.0309 16 19 26 -0.7333 -0.0546 16 19 27 1.2167 0.0101 16 19 28 -3.0763 0.0666 16 20 16 -1.2392 0.0019 16 20 17 -4.6979 -0.0477 16 20 18 -0.6760 -0.0063 16 20 19 3.0681 0.1098 16 20 20 -0.3698 -0.0173 16 20 21 4.2009 -0.0072 16 20 22 -4.8722 -0.0461 16 20 23 -3.3157 -0.0572 16 20 24 1.1575 0.0302 16 20 25 -2.4565 0.0351 16 20 26 -1.8467 -0.0381 16 20 27 -0.3676 -0.0265 16 20 28 3.2932 0.0500 16 21 16 -2.4699 -0.0099 16 21 17 1.6077 0.0147 16 21 18 -1.4550 -0.0140 16 21 19 -4.2098 0.0274 16 21 20 3.8985 0.0267 16 21 21 -0.5776 -0.0412 16 21 22 -0.0283 0.0255 16 21 23 -4.4084 0.0278 16 21 24 -1.9201 -0.0389 16 21 25 -1.7085 -0.0688 16 21 26 -3.5266 0.0233 16 21 27 5.1909 0.0273 16 22 16 -2.7720 0.0849 16 22 17 1.5071 -0.0139 16 22 18 2.6008 -0.0775 16 22 19 -0.8992 -0.0255 16 22 20 6.7684 0.0360 16 22 21 4.0571 0.0006 16 22 22 -2.5248 0.0665 16 22 23 -3.9287 -0.0353 16 22 24 2.7429 -0.0377 16 22 25 -1.8945 0.0286 16 22 26 3.0092 0.0344 16 23 16 0.1119 -0.0741 16 23 17 1.6218 0.0152 16 23 18 1.5811 0.0606 16 23 19 -0.4998 -0.0032 16 23 20 1.0542 -0.0645 16 23 21 -4.8546 -0.0133 16 23 22 2.5828 0.0236 16 23 23 0.1435 0.0773 16 23 24 0.8607 -0.0097 16 23 25 -3.1497 -0.0177 16 24 16 1.0525 0.0065 16 24 17 0.3536 0.0468 16 24 18 0.8080 0.0121 16 24 19 -4.1362 -0.0258 16 24 20 -0.9236 -0.0252 16 24 21 4.1585 -0.0071 16 24 22 -3.0729 -0.0117 16 24 23 1.4778 0.0674 16 24 24 -5.8565 0.0263 16 25 16 -3.8221 0.0316 16 25 17 2.8900 0.0024 16 25 18 0.2624 -0.0264 16 25 19 6.0596 -0.0085 16 25 20 -0.8656 -0.0064 16 25 21 2.6445 0.0549 16 25 22 -3.3234 0.0398 16 25 23 5.2592 -0.0875 16 26 16 -2.0696 -0.0612 16 26 17 -3.8942 -0.0212 16 26 18 -0.1855 -0.0239 16 26 19 -0.8942 0.0233 16 26 20 -0.3730 0.0815 16 26 21 -0.1253 -0.0347 16 26 22 -2.0352 -0.0067 16 27 16 -1.8008 0.0249 16 27 17 -0.1674 0.0430 16 27 18 -1.0905 0.0153 16 27 19 -0.8770 -0.0386 16 27 20 -2.1608 -0.0057 16 27 21 -5.3186 -0.0045 16 28 16 4.8800 -0.0104 16 28 17 -0.8931 -0.0532 16 28 18 -0.3461 0.0291 16 28 19 -1.0499 0.0564 16 28 20 -3.4553 -0.0442 16 29 16 -0.0194 -0.0067 16 29 17 -1.0141 -0.0090 16 29 18 -2.3013 -0.0206 16 30 16 -1.6049 -0.0385 16 30 17 -3.6684 0.0312 17 17 17 2.1855 -0.0390 17 18 17 1.7073 -0.0670 17 18 18 2.9023 0.0461 17 18 19 0.6799 0.1128 17 18 20 -1.8289 -0.0000 17 18 21 -3.3019 -0.0368 17 18 22 7.6208 -0.0570 17 18 23 -3.6790 0.0403 17 18 24 0.9752 -0.0096 17 18 25 -0.8843 0.0034 17 18 26 1.1611 0.0174 17 18 27 -2.7564 -0.0739 17 18 28 -2.5484 -0.0168 17 19 17 5.2967 0.0254 17 19 18 -0.3030 0.0234 17 19 19 6.4133 -0.0075 17 19 20 -0.5898 -0.0296 17 19 21 7.7501 0.0270 17 19 22 0.9753 -0.0127 17 19 23 5.0377 -0.0043 17 19 24 -3.3930 0.0549 17 19 25 2.2467 -0.0423 17 19 26 1.5073 -0.0257 17 19 27 3.2497 0.0273 17 19 28 1.7429 -0.0143 17 20 17 3.0376 0.0485 17 20 18 -1.9530 -0.0802 17 20 19 1.9493 -0.0181 17 20 20 -1.6811 0.0411 17 20 21 0.9408 -0.0130 17 20 22 -2.5992 0.0492 17 20 23 1.1080 -0.0129 17 20 24 4.8078 -0.0387 17 20 25 0.8069 -0.0186 17 20 26 5.6695 0.0412 17 20 27 -1.0718 0.0277 17 21 17 0.9173 0.0376 17 21 18 -3.3798 0.0064 17 21 19 -2.1688 -0.0432 17 21 20 3.6348 0.0767 17 21 21 -1.7435 -0.0279 17 21 22 1.6532 -0.0239 17 21 23 0.9219 0.0399 17 21 24 2.8832 -0.0090 17 21 25 1.4947 0.0227 17 21 26 3.8503 0.0010 17 22 17 0.5981 0.0054 17 22 18 4.8140 0.0829 17 22 19 -3.8963 -0.0749 17 22 20 0.6842 -0.0160 17 22 21 0.1429 0.0579 17 22 22 -1.7429 -0.0245 17 22 23 -1.9222 -0.0302 17 22 24 -3.4728 0.0406 17 22 25 -2.3027 0.0346 17 23 17 2.6768 -0.1000 17 23 18 -5.3373 -0.0342 17 23 19 -0.8883 0.0713 17 23 20 -1.6544 -0.0344 17 23 21 0.7477 0.0268 17 23 22 -2.9530 -0.0071 17 23 23 -0.2868 -0.0186 17 23 24 -1.9752 0.0014 17 23 25 4.2369 0.0006 17 24 17 1.3720 -0.0046 17 24 18 -3.3602 -0.0292 17 24 19 -1.0178 0.0614 17 24 20 -1.1163 -0.0166 17 24 21 -2.1803 -0.0130 17 24 22 -1.1045 -0.0163 17 24 23 -4.6423 -0.0017 17 24 24 -4.3430 -0.0056 17 25 17 0.9317 0.0499 17 25 18 4.6442 -0.0104 17 25 19 -2.3319 -0.0784 17 25 20 1.6041 -0.0126 17 25 21 -3.1487 0.0203 17 25 22 3.2871 0.0396 17 25 23 -1.5266 0.0177 17 26 17 4.4708 -0.0439 17 26 18 -5.4863 0.0201 17 26 19 1.1290 0.0457 17 26 20 -0.2005 -0.0043 17 26 21 2.6047 -0.0528 17 27 17 -0.5467 0.0250 17 27 18 -0.8680 0.0303 17 27 19 -5.3319 0.0473 17 27 20 3.7289 -0.0209 17 28 17 -1.0328 0.0314 17 28 18 -2.2574 0.0393 17 28 19 3.0013 -0.0564 17 29 17 1.6552 -0.0573 18 18 18 -1.4144 -0.2068 18 19 18 1.1237 -0.0464 18 19 19 -3.4806 -0.0637 18 19 20 2.2096 0.1245 18 19 21 1.3449 0.0234 18 19 22 0.6061 -0.0907 18 19 23 0.9531 0.0276 18 19 24 6.6457 0.0063 18 19 25 6.1138 -0.0347 18 19 26 -1.7852 0.0585 18 19 27 -3.2008 0.0109 18 20 18 0.6700 0.0690 18 20 19 -4.2056 -0.0434 18 20 20 -4.6437 -0.0148 18 20 21 -1.7859 -0.0625 18 20 22 0.7332 0.0212 18 20 23 1.6255 0.0797 18 20 24 -0.1492 -0.0251 18 20 25 3.1702 -0.0796 18 20 26 -3.2126 -0.0219 18 21 18 1.6766 0.0332 18 21 19 1.1845 0.0054 18 21 20 6.2228 -0.0072 18 21 21 6.5523 -0.0246 18 21 22 -0.1993 -0.0230 18 21 23 -0.6625 -0.0023 18 21 24 1.3066 0.0020 18 21 25 5.0546 0.0245 18 21 26 -2.3702 -0.0426 18 22 18 1.1764 0.0566 18 22 19 2.5632 0.0579 18 22 20 3.8621 -0.0106 18 22 21 1.5501 0.0052 18 22 22 5.5372 -0.0908 18 22 23 0.5222 0.0086 18 22 24 7.0136 0.0758 18 22 25 3.9401 0.0002 18 23 18 -2.6041 -0.0558 18 23 19 -0.4246 -0.0482 18 23 20 0.1103 0.0016 18 23 21 1.1915 0.0852 18 23 22 -0.8702 -0.0102 18 23 23 -0.4886 -0.0874 18 23 24 1.5317 0.0557 18 24 18 -1.6479 0.0059 18 24 19 -2.6263 0.0191 18 24 20 -2.3579 -0.0197 18 24 21 -0.4032 0.0046 18 24 22 1.4965 0.0489 18 24 23 -1.3404 -0.0280 18 25 18 3.0594 0.0207 18 25 19 -0.4906 0.0230 18 25 20 2.7725 0.0288 18 25 21 -2.3253 -0.0386 18 25 22 -4.2682 -0.0436 18 26 18 0.3076 0.0219 18 26 19 1.3596 -0.0068 18 26 20 -2.7743 -0.0424 18 26 21 0.8553 0.0066 18 27 18 0.6749 -0.0836 18 27 19 0.5186 0.0264 18 28 18 3.5216 -0.0240 19 19 19 -3.3658 -0.0083 19 20 19 2.2331 0.0359 19 20 20 -3.9905 -0.0803 19 20 21 -0.8877 -0.0039 19 20 22 -0.9239 0.0168 19 20 23 -2.4677 0.0179 19 20 24 4.6958 -0.0095 19 20 25 0.6276 0.0186 19 20 26 0.6506 -0.0356 19 21 19 -0.6968 -0.0007 19 21 20 -2.6066 -0.0997 19 21 21 1.4361 0.0169 19 21 22 -0.0030 0.0513 19 21 23 -0.2036 -0.0292 19 21 24 0.6219 0.0010 19 21 25 1.0848 0.0192 19 22 19 -1.4631 0.0205 19 22 20 -2.2272 0.0894 19 22 21 -0.7960 -0.0359 19 22 22 6.7509 -0.0404 19 22 23 0.9466 0.0274 19 22 24 3.7983 0.0101 19 23 19 -3.2129 0.0187 19 23 20 2.7229 0.0395 19 23 21 4.8665 -0.0511 19 23 22 3.1319 -0.0438 19 23 23 -0.4274 0.0289 19 24 19 -2.6581 -0.0518 19 24 20 -3.8572 -0.0042 19 24 21 -2.2486 0.0018 19 24 22 0.7148 0.0114 19 25 19 2.0971 -0.0042 19 25 20 -2.1641 0.0546 19 25 21 3.1346 0.0347 19 26 19 -0.7490 -0.0025 19 26 20 -4.5800 -0.0578 20 20 20 0.2951 -0.0067 20 21 20 2.7862 0.0199 20 21 21 0.5315 0.0247 20 21 22 -4.9264 -0.0199 20 21 23 2.5013 0.0207 20 21 24 -4.2522 -0.0011 20 22 20 3.3289 -0.0565 20 22 21 3.3919 -0.0108 20 22 22 3.7238 0.0850 20 22 23 -7.0686 -0.0242 20 23 20 -5.1518 -0.0017 20 23 21 -4.3670 -0.0382 20 23 22 2.3860 0.0492 20 24 20 0.3422 0.0450 20 24 21 3.8057 0.0068 20 25 20 -0.3978 0.0276 21 21 21 -9.9654 0.0329 21 22 21 0.5891 -0.0289 21 22 22 3.5811 0.0200 21 23 21 -2.4959 -0.0015 0 0 0 0.0 0.0 ; _shelx_fab_checksum 6172 _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 1.124 _oxdiff_exptl_absorpt_empirical_full_min 0.858 loop_ _space_group_symop_operation_xyz 'x, y, z' 'z, x, y' 'y, z, x' '-y+1/2, -z, x+1/2' 'z+1/2, -x+1/2, -y' '-y, z+1/2, -x+1/2' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y+1/2, -z+1/2, -x' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' '-z, -x, -y' '-y, -z, -x' 'y-1/2, z, -x-1/2' '-z-1/2, x-1/2, y' 'y, -z-1/2, x-1/2' 'z-1/2, x, -y-1/2' 'z, -x-1/2, y-1/2' '-y-1/2, z-1/2, x' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' 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 0.67074(11) 0.73977(14) 0.21309(12) 0.2949(18) Uani 1 1 d . U . . . Cu2 Cu 0.77445(11) 0.69245(11) 0.21455(10) 0.2602(16) Uani 1 1 d . U . . . S1 S 0.6980(3) 0.8020(3) 0.1980(3) 0.319(5) Uani 1 3 d DS TU P . . S2 S 0.7110(2) 0.6917(2) 0.2452(2) 0.280(3) Uani 1 1 d . U . . . N1 N 0.6107(4) 0.7280(4) 0.1986(6) 0.290(5) Uani 1 1 d G U . . . C9 C 0.6015(5) 0.7106(5) 0.1582(5) 0.288(6) Uani 1 1 d G U . . . H9 H 0.623744 0.705617 0.138554 0.345 Uiso 1 1 calc R U . . . C8 C 0.5591(6) 0.7005(4) 0.1472(4) 0.275(6) Uani 1 1 d G U . . . H8 H 0.553000 0.688862 0.120165 0.330 Uiso 1 1 calc R U . . . C7 C 0.5260(4) 0.7079(5) 0.1765(6) 0.258(5) Uani 1 1 d G U . . . C11 C 0.5351(5) 0.7253(5) 0.2169(5) 0.267(6) Uani 1 1 d G U . . . H11 H 0.512933 0.730262 0.236575 0.320 Uiso 1 1 calc R U . . . C10 C 0.5775(6) 0.7354(4) 0.2279(4) 0.283(6) Uani 1 1 d G U . . . H10 H 0.583677 0.747018 0.254966 0.339 Uiso 1 1 calc R U . . . N2 N 0.3605(6) 0.6395(6) 0.1395(6) 0.268(8) Uani 1 3 d S TU P . . N3 N 0.8010(4) 0.6392(4) 0.1889(5) 0.257(5) Uani 1 1 d G U . . . C18 C 0.7961(4) 0.6298(4) 0.1453(5) 0.256(6) Uani 1 1 d G U . . . H18 H 0.778549 0.647161 0.128046 0.307 Uiso 1 1 calc R U . . . C19 C 0.8174(5) 0.5946(5) 0.1273(3) 0.249(6) Uani 1 1 d G U . . . H19 H 0.814171 0.588376 0.098062 0.298 Uiso 1 1 calc R U . . . C20 C 0.8436(4) 0.5687(4) 0.1530(5) 0.236(5) Uani 1 1 d G U . . . C21 C 0.8485(4) 0.5781(4) 0.1967(5) 0.238(5) Uani 1 1 d G U . . . H21 H 0.866049 0.560735 0.213888 0.285 Uiso 1 1 calc R U . . . C22 C 0.8272(4) 0.6133(5) 0.2146(3) 0.242(6) Uani 1 1 d G U . . . H22 H 0.830428 0.619520 0.243872 0.291 Uiso 1 1 calc R U . . . N4 N 0.9239(6) 0.4239(6) 0.0761(6) 0.256(8) Uani 1 3 d S TU P . . C4 C 0.4821(3) 0.6946(4) 0.1674(6) 0.245(5) Uani 1 1 d G U . . . C5 C 0.4543(6) 0.6827(4) 0.2006(4) 0.252(6) Uani 1 1 d G U . . . H5 H 0.462812 0.686101 0.229261 0.303 Uiso 1 1 calc R U . . . C6 C 0.4138(5) 0.6658(4) 0.1911(5) 0.260(6) Uani 1 1 d G U . . . H6 H 0.395238 0.657779 0.213283 0.312 Uiso 1 1 calc R U . . . C1 C 0.4011(4) 0.6607(4) 0.1482(6) 0.261(6) Uani 1 1 d G U . . . C2 C 0.4289(6) 0.6726(4) 0.1150(4) 0.258(6) Uani 1 1 d G U . . . H2 H 0.420433 0.669261 0.086380 0.310 Uiso 1 1 calc R U . . . C3 C 0.4694(5) 0.6896(4) 0.1246(5) 0.249(6) Uani 1 1 d G U . . . H3 H 0.488007 0.697582 0.102358 0.299 Uiso 1 1 calc R U . . . C12 C 0.6626(6) 0.8374(6) 0.1626(6) 0.337(9) Uani 1 3 d DS TU P . . C13 C 0.6550(9) 0.8148(7) 0.1211(7) 0.357(11) Uani 1 1 d . U . . . H13A H 0.633021 0.793213 0.124999 0.535 Uiso 1 1 calc R U . . . H13B H 0.681246 0.801299 0.111705 0.535 Uiso 1 1 calc R U . . . H13C H 0.645628 0.835306 0.099761 0.535 Uiso 1 1 calc R U . . . C14 C 0.6851(10) 0.6369(10) 0.2432(12) 0.310(6) Uani 1 1 d . U . . . C15 C 0.6412(7) 0.6409(8) 0.2676(8) 0.345(10) Uani 1 1 d . U . . . H15A H 0.646273 0.651325 0.296398 0.517 Uiso 1 1 calc R U . . . H15B H 0.622708 0.660665 0.252522 0.517 Uiso 1 1 calc R U . . . H15C H 0.627589 0.613000 0.269014 0.517 Uiso 1 1 calc R U . . . C16 C 0.7133(7) 0.6088(7) 0.2753(8) 0.314(9) Uani 1 1 d . U . . . H16A H 0.741911 0.605549 0.263824 0.471 Uiso 1 1 calc R U . . . H16B H 0.700260 0.580897 0.278833 0.471 Uiso 1 1 calc R U . . . H16C H 0.714799 0.623060 0.302889 0.471 Uiso 1 1 calc R U . . . C17 C 0.6796(7) 0.6201(7) 0.1963(9) 0.329(9) Uani 1 1 d . U . . . H17A H 0.663429 0.640757 0.179769 0.494 Uiso 1 1 calc R U . . . H17B H 0.664520 0.593019 0.196729 0.494 Uiso 1 1 calc R U . . . H17C H 0.707587 0.616171 0.183425 0.494 Uiso 1 1 calc R U . . . C23 C 0.8637(4) 0.5312(4) 0.1328(6) 0.243(5) Uani 1 1 d G U . . . C28 C 0.8805(4) 0.4986(6) 0.1588(3) 0.244(6) Uani 1 1 d G U . . . H28 H 0.878259 0.500544 0.188703 0.292 Uiso 1 1 calc R U . . . C27 C 0.9007(4) 0.4631(4) 0.1401(5) 0.251(6) Uani 1 1 d G U . . . H27 H 0.911908 0.441256 0.157458 0.301 Uiso 1 1 calc R U . . . C26 C 0.9041(4) 0.4601(4) 0.0954(6) 0.249(6) Uani 1 1 d G U . . . C25 C 0.8873(4) 0.4927(6) 0.0694(3) 0.255(6) Uani 1 1 d G U . . . H25 H 0.889554 0.490748 0.039468 0.306 Uiso 1 1 calc R U . . . C24 C 0.8671(4) 0.5282(4) 0.0881(5) 0.247(6) Uani 1 1 d G U . . . H24 H 0.855904 0.550037 0.070712 0.296 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 Cu1 0.241(3) 0.357(4) 0.287(4) -0.028(3) 0.005(3) -0.001(3) Cu2 0.262(3) 0.273(4) 0.246(3) -0.039(3) -0.001(2) -0.003(3) S1 0.319(5) 0.319(5) 0.319(5) 0.031(5) -0.031(5) 0.031(5) S2 0.236(6) 0.261(6) 0.342(8) -0.025(6) -0.009(5) -0.027(5) N1 0.241(8) 0.354(11) 0.273(11) -0.062(10) 0.014(8) -0.003(9) C9 0.241(11) 0.346(13) 0.276(12) -0.054(12) 0.010(10) -0.001(12) C8 0.236(11) 0.315(13) 0.275(12) -0.038(11) 0.009(10) -0.007(13) C7 0.234(10) 0.286(11) 0.255(12) -0.036(11) 0.000(9) -0.002(11) C11 0.225(10) 0.311(13) 0.264(12) -0.049(11) -0.005(10) 0.000(12) C10 0.236(10) 0.339(13) 0.273(12) -0.064(11) 0.001(10) -0.002(13) N2 0.268(8) 0.268(8) 0.268(8) 0.042(9) -0.042(9) -0.042(9) N3 0.267(12) 0.287(12) 0.217(11) -0.033(10) -0.022(10) 0.008(9) C18 0.273(13) 0.280(13) 0.214(11) -0.035(10) -0.034(11) 0.020(10) C19 0.263(13) 0.270(13) 0.213(11) -0.032(10) -0.040(10) 0.017(10) C20 0.240(11) 0.264(11) 0.202(10) -0.028(9) -0.036(10) 0.004(9) C21 0.237(12) 0.273(13) 0.204(11) -0.033(10) -0.021(11) -0.006(10) C22 0.246(14) 0.280(13) 0.201(11) -0.031(10) -0.019(10) -0.002(9) N4 0.256(8) 0.256(8) 0.256(8) -0.026(8) -0.026(8) 0.026(8) C4 0.239(10) 0.256(11) 0.241(11) -0.013(11) -0.010(9) -0.001(10) C5 0.255(12) 0.256(12) 0.245(11) 0.005(11) -0.020(10) -0.026(11) C6 0.263(12) 0.267(12) 0.249(11) 0.026(12) -0.035(10) -0.035(11) C1 0.261(11) 0.267(11) 0.256(11) 0.031(11) -0.033(10) -0.042(10) C2 0.259(12) 0.267(13) 0.249(11) 0.012(11) -0.024(10) -0.025(11) C3 0.246(12) 0.254(12) 0.246(11) 0.002(12) -0.017(10) -0.012(11) C12 0.337(9) 0.337(9) 0.337(9) 0.028(8) -0.028(8) 0.028(8) C13 0.38(2) 0.36(2) 0.33(2) 0.031(17) -0.05(2) 0.06(2) C14 0.257(13) 0.296(11) 0.378(16) -0.032(12) -0.007(13) -0.046(11) C15 0.272(17) 0.35(2) 0.41(2) -0.01(2) 0.006(17) -0.067(15) C16 0.293(19) 0.252(15) 0.40(2) -0.026(16) 0.010(18) -0.051(15) C17 0.28(2) 0.28(2) 0.42(2) -0.081(17) -0.034(17) -0.016(17) C23 0.252(11) 0.268(11) 0.208(10) -0.025(9) -0.029(10) 0.014(9) C28 0.251(13) 0.265(13) 0.215(11) -0.028(10) -0.039(10) 0.015(10) C27 0.263(12) 0.259(12) 0.231(10) -0.019(10) -0.037(11) 0.015(10) C26 0.260(11) 0.256(11) 0.230(10) -0.021(9) -0.031(10) 0.030(9) C25 0.275(13) 0.270(13) 0.221(11) -0.021(10) -0.019(11) 0.033(11) C24 0.262(12) 0.267(12) 0.211(10) -0.028(10) -0.020(11) 0.038(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 S1 Cu1 S2 119.0(4) . . ? N1 Cu1 S1 119.5(5) . . ? N1 Cu1 S2 121.5(5) . . ? S2 Cu2 S2 117.3(4) . 4_664 ? N3 Cu2 S2 120.5(4) . 4_664 ? N3 Cu2 S2 122.1(4) . . ? Cu1 S1 Cu1 104.0(4) . 4_664 ? Cu1 S1 Cu1 104.0(4) 5_566 4_664 ? Cu1 S1 Cu1 104.0(4) . 5_566 ? C12 S1 Cu1 114.5(3) . 4_664 ? C12 S1 Cu1 114.5(3) . . ? C12 S1 Cu1 114.5(3) . 5_566 ? Cu1 S2 Cu2 96.0(3) . 5_566 ? Cu1 S2 Cu2 108.0(3) . . ? Cu2 S2 Cu2 109.4(3) . 5_566 ? C14 S2 Cu1 111.0(11) . . ? C14 S2 Cu2 112.3(11) . . ? C14 S2 Cu2 118.7(12) . 5_566 ? C9 N1 Cu1 118.4(12) . . ? C9 N1 C10 120.0 . . ? C10 N1 Cu1 121.6(12) . . ? N1 C9 H9 120.0 . . ? N1 C9 C8 120.0 . . ? C8 C9 H9 120.0 . . ? C9 C8 H8 120.0 . . ? C7 C8 C9 120.0 . . ? C7 C8 H8 120.0 . . ? C8 C7 C11 120.0 . . ? C8 C7 C4 121.3(16) . . ? C11 C7 C4 118.6(16) . . ? C7 C11 H11 120.0 . . ? C10 C11 C7 120.0 . . ? C10 C11 H11 120.0 . . ? N1 C10 H10 120.0 . . ? C11 C10 N1 120.0 . . ? C11 C10 H10 120.0 . . ? C1 N2 C1 118.3(10) . 6_655 ? C1 N2 C1 118.3(13) . 7_564 ? C1 N2 C1 118.3(9) 6_655 7_564 ? C18 N3 Cu2 120.7(11) . . ? C18 N3 C22 120.0 . . ? C22 N3 Cu2 119.1(11) . . ? N3 C18 H18 120.0 . . ? N3 C18 C19 120.0 . . ? C19 C18 H18 120.0 . . ? C18 C19 H19 120.0 . . ? C20 C19 C18 120.0 . . ? C20 C19 H19 120.0 . . ? C19 C20 C23 117.6(15) . . ? C21 C20 C19 120.0 . . ? C21 C20 C23 122.4(15) . . ? C20 C21 H21 120.0 . . ? C20 C21 C22 120.0 . . ? C22 C21 H21 120.0 . . ? N3 C22 H22 120.0 . . ? C21 C22 N3 120.0 . . ? C21 C22 H22 120.0 . . ? C26 N4 C26 119.9(2) 8_645 9_556 ? C26 N4 C26 119.9(9) 8_645 . ? C26 N4 C26 119.9(8) 9_556 . ? C5 C4 C7 120.7(16) . . ? C5 C4 C3 120.0 . . ? C3 C4 C7 118.9(16) . . ? C4 C5 H5 120.0 . . ? C6 C5 C4 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 H6 120.0 . . ? C1 C6 C5 120.0 . . ? C1 C6 H6 120.0 . . ? C6 C1 N2 118.4(16) . . ? C6 C1 C2 120.0 . . ? C2 C1 N2 121.4(17) . . ? C1 C2 H2 120.0 . . ? C3 C2 C1 120.0 . . ? C3 C2 H2 120.0 . . ? C4 C3 H3 120.0 . . ? C2 C3 C4 120.0 . . ? C2 C3 H3 120.0 . . ? C13 C12 S1 108.7(17) 5_566 . ? C13 C12 S1 108.7(17) 4_664 . ? C13 C12 S1 108.7(17) . . ? C13 C12 C13 110.2(16) . 5_566 ? C13 C12 C13 110.2(16) . 4_664 ? C13 C12 C13 110.2(16) 4_664 5_566 ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C15 C14 S2 107(2) . . ? C15 C14 C16 103(3) . . ? C16 C14 S2 104(2) . . ? C17 C14 S2 112(2) . . ? C17 C14 C15 113(3) . . ? C17 C14 C16 118(3) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C28 C23 C20 119.3(15) . . ? C28 C23 C24 120.0 . . ? C24 C23 C20 120.7(15) . . ? C23 C28 H28 120.0 . . ? C27 C28 C23 120.0 . . ? C27 C28 H28 120.0 . . ? C28 C27 H27 120.0 . . ? C28 C27 C26 120.0 . . ? C26 C27 H27 120.0 . . ? C27 C26 N4 120.4(17) . . ? C25 C26 N4 119.6(16) . . ? C25 C26 C27 120.0 . . ? C26 C25 H25 120.0 . . ? C26 C25 C24 120.0 . . ? C24 C25 H25 120.0 . . ? C23 C24 H24 120.0 . . ? C25 C24 C23 120.0 . . ? C25 C24 H24 120.0 . . ? 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 S1 2.153(7) . ? Cu1 S2 2.178(8) . ? Cu1 N1 1.945(10) . ? Cu2 S2 2.197(7) 4_664 ? Cu2 S2 2.180(7) . ? Cu2 N3 2.004(10) . ? S1 C12 1.90(3) . ? S2 C14 1.88(3) . ? N1 C9 1.3900 . ? N1 C10 1.3900 . ? C9 H9 0.9300 . ? C9 C8 1.3900 . ? C8 H8 0.9300 . ? C8 C7 1.3900 . ? C7 C11 1.3900 . ? C7 C4 1.445(13) . ? C11 H11 0.9300 . ? C11 C10 1.3900 . ? C10 H10 0.9300 . ? N2 C1 1.444(15) 7_564 ? N2 C1 1.444(11) . ? N2 C1 1.444(19) 6_655 ? N3 C18 1.3900 . ? N3 C22 1.3900 . ? C18 H18 0.9300 . ? C18 C19 1.3900 . ? C19 H19 0.9300 . ? C19 C20 1.3900 . ? C20 C21 1.3900 . ? C20 C23 1.459(12) . ? C21 H21 0.9300 . ? C21 C22 1.3900 . ? C22 H22 0.9300 . ? N4 C26 1.410(10) . ? N4 C26 1.410(16) 9_556 ? N4 C26 1.410(15) 8_645 ? C4 C5 1.3900 . ? C4 C3 1.3900 . ? C5 H5 0.9300 . ? C5 C6 1.3900 . ? C6 H6 0.9300 . ? C6 C1 1.3900 . ? C1 C2 1.3900 . ? C2 H2 0.9300 . ? C2 C3 1.3900 . ? C3 H3 0.9300 . ? C12 C13 1.48(2) . ? C12 C13 1.48(2) 5_566 ? C12 C13 1.48(2) 4_664 ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 C15 1.56(3) . ? C14 C16 1.58(3) . ? C14 C17 1.55(3) . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C23 C28 1.3900 . ? C23 C24 1.3900 . ? C28 H28 0.9300 . ? C28 C27 1.3900 . ? C27 H27 0.9300 . ? C27 C26 1.3900 . ? C26 C25 1.3900 . ? C25 H25 0.9300 . ? C25 C24 1.3900 . ? C24 H24 0.9300 . ? 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 S1 C12 C13 -60.1(12) . . . . ? Cu1 S1 C12 C13 59.9(12) 5_566 . . 4_664 ? Cu1 S1 C12 C13 -60.1(12) 5_566 . . 5_566 ? Cu1 S1 C12 C13 179.9(12) 5_566 . . . ? Cu1 S1 C12 C13 -60.1(12) 4_664 . . 4_664 ? Cu1 S1 C12 C13 59.9(12) 4_664 . . . ? Cu1 S1 C12 C13 179.9(12) 4_664 . . 5_566 ? Cu1 S1 C12 C13 179.9(12) . . . 4_664 ? Cu1 S1 C12 C13 59.9(12) . . . 5_566 ? Cu1 S2 C14 C15 -61(2) . . . . ? Cu1 S2 C14 C16 -169.1(17) . . . . ? Cu1 S2 C14 C17 63(2) . . . . ? Cu1 N1 C9 C8 178.1(9) . . . . ? Cu1 N1 C10 C11 -178.0(10) . . . . ? Cu2 S2 C14 C15 49(3) 5_566 . . . ? Cu2 S2 C14 C15 177.9(18) . . . . ? Cu2 S2 C14 C16 -59(2) 5_566 . . . ? Cu2 S2 C14 C16 70(2) . . . . ? Cu2 S2 C14 C17 -58(2) . . . . ? Cu2 S2 C14 C17 172.4(17) 5_566 . . . ? Cu2 N3 C18 C19 175.0(8) . . . . ? Cu2 N3 C22 C21 -175.1(8) . . . . ? N1 C9 C8 C7 0.0 . . . . ? C9 N1 C10 C11 0.0 . . . . ? C9 C8 C7 C11 0.0 . . . . ? C9 C8 C7 C4 -175.0(14) . . . . ? C8 C7 C11 C10 0.0 . . . . ? C8 C7 C4 C5 149.3(9) . . . . ? C8 C7 C4 C3 -24.0(14) . . . . ? C7 C11 C10 N1 0.0 . . . . ? C7 C4 C5 C6 -173.2(13) . . . . ? C7 C4 C3 C2 173.4(13) . . . . ? C11 C7 C4 C5 -25.8(14) . . . . ? C11 C7 C4 C3 160.9(7) . . . . ? C10 N1 C9 C8 0.0 . . . . ? N2 C1 C2 C3 -174.5(16) . . . . ? N3 C18 C19 C20 0.0 . . . . ? C18 N3 C22 C21 0.0 . . . . ? C18 C19 C20 C21 0.0 . . . . ? C18 C19 C20 C23 177.4(11) . . . . ? C19 C20 C21 C22 0.0 . . . . ? C19 C20 C23 C28 -163.3(7) . . . . ? C19 C20 C23 C24 18.2(12) . . . . ? C20 C21 C22 N3 0.0 . . . . ? C20 C23 C28 C27 -178.5(12) . . . . ? C20 C23 C24 C25 178.5(12) . . . . ? C21 C20 C23 C28 14.1(13) . . . . ? C21 C20 C23 C24 -164.4(7) . . . . ? C22 N3 C18 C19 0.0 . . . . ? N4 C26 C25 C24 179.1(16) . . . . ? C4 C7 C11 C10 175.1(13) . . . . ? C4 C5 C6 C1 0.0 . . . . ? C5 C4 C3 C2 0.0 . . . . ? C5 C6 C1 N2 174.7(16) . . . . ? C5 C6 C1 C2 0.0 . . . . ? C6 C1 C2 C3 0.0 . . . . ? C1 N2 C1 C6 -49(4) 7_564 . . . ? C1 N2 C1 C6 157(2) 6_655 . . . ? C1 N2 C1 C2 -29(4) 6_655 . . . ? C1 N2 C1 C2 125(2) 7_564 . . . ? C1 C2 C3 C4 0.0 . . . . ? C3 C4 C5 C6 0.0 . . . . ? C23 C20 C21 C22 -177.3(12) . . . . ? C23 C28 C27 C26 0.0 . . . . ? C28 C23 C24 C25 0.0 . . . . ? C28 C27 C26 N4 -179.1(16) . . . . ? C28 C27 C26 C25 0.0 . . . . ? C27 C26 C25 C24 0.0 . . . . ? C26 N4 C26 C27 136(2) 8_645 . . . ? C26 N4 C26 C27 -37(4) 9_556 . . . ? C26 N4 C26 C25 -43(4) 8_645 . . . ? C26 N4 C26 C25 144(3) 9_556 . . . ? C26 C25 C24 C23 0.0 . . . . ? C24 C23 C28 C27 0.0 . . . . ? 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 -0.447 -0.504 -0.522 17494.2 3968.3 '84 C4H9NO' 2 0.193 0.193 0.193 24.6 0.0 ? 3 0.193 0.307 0.693 24.6 0.0 ? 4 0.307 0.693 0.193 24.6 0.0 ? 5 0.307 0.807 0.693 24.6 0.0 ? 6 0.693 0.193 0.307 24.6 0.0 ? 7 0.693 0.307 0.807 24.6 0.0 ? 8 0.807 0.693 0.307 24.6 0.0 ? 9 0.807 0.807 0.807 24.6 0.0 ?