#------------------------------------------------------------------------------ #$Date: 2024-09-06 03:00:34 +0300 (Fri, 06 Sep 2024) $ #$Revision: 294502 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/22/1572214.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_1572214 loop_ _publ_author_name 'Jana, Arijit' 'Duary, Subrata' 'Das, Amitabha' 'Kini, Amoghavarsha Ramachandra' 'Acharya, Swetashree' 'Machacek, Jan' 'Pathak, Biswarup' 'Base, Tomas' 'Pradeep, Thalappil' _publ_section_title ; Multicolor photoluminescence of Cu14 clusters modulated using surface ligands. ; _journal_issue 34 _journal_name_full 'Chemical science' _journal_page_first 13741 _journal_page_last 13752 _journal_paper_doi 10.1039/d4sc01566e _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C30 H102 B60 Cu14 N6 O8 S12 [+ solvent]' _chemical_formula_sum 'C30 H102 B60 Cu14 N6 O8 S12' _chemical_formula_weight 2598.05 _space_group_crystal_system trigonal _space_group_IT_number 148 _space_group_name_Hall '-R 3' _space_group_name_H-M_alt 'R -3 :H' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2024-03-04 deposited with the CCDC. 2024-07-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 19.5323(4) _cell_length_b 19.5323(4) _cell_length_c 29.2601(6) _cell_measurement_reflns_used 8690 _cell_measurement_temperature 297(2) _cell_measurement_theta_max 26.16 _cell_measurement_theta_min 2.95 _cell_volume 9667.5(3) _computing_cell_refinement 'APEX3/SAINT (Bruker, 2016)' _computing_data_collection 'APEX3 (Bruker, 2016)' _computing_data_reduction 'SAINT/XPREP (Bruker, 2016)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT-2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 297(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker D8 VENTURE diffractometer with PHOTON II detector' _diffrn_measurement_method '\w and \f scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1415 _diffrn_reflns_av_unetI/netI 0.0739 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 48536 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 3.262 _exptl_absorpt_coefficient_mu 2.485 _exptl_absorpt_correction_T_max 0.4708 _exptl_absorpt_correction_T_min 0.1730 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2016)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.339 _exptl_crystal_description block _exptl_crystal_F_000 3858 _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.200 _refine_diff_density_max 1.028 _refine_diff_density_min -0.657 _refine_diff_density_rms 0.106 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 242 _refine_ls_number_reflns 3786 _refine_ls_number_restraints 219 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0850 _refine_ls_R_factor_gt 0.0560 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+63.5392P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1588 _refine_ls_wR_factor_ref 0.1835 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2596 _reflns_number_total 3786 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc01566e2.cif _cod_data_source_block shelx _cod_depositor_comments 'Adding full bibliography for 1572214.cif.' _cod_original_cell_volume 9667.5(4) _cod_database_code 1572214 _shelx_shelxl_version_number 2018/3 _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_min 0.564 _shelx_estimated_absorpt_t_max 0.636 _shelx_res_file ; TITL CU14-G1_a.res in R-3 shelx.res created by SHELXL-2018/3 at 12:07:42 on 21-Apr-2022 CELL 0.71073 19.5323 19.5323 29.2601 90.000 90.000 120.000 ZERR 3.00 0.0004 0.0004 0.0006 0.000 0.000 0.000 LATT 3 SYMM - Y, X - Y, Z SYMM - X + Y, - X, Z SFAC C H S CU B O N UNIT 90 306 36 42 180 24 18 MERG 2 OMIT -3.00 50.00 OMIT 0 2 1 OMIT 1 1 3 OMIT -2 2 2 OMIT -4 5 0 OMIT 2 3 5 OMIT 0 3 3 OMIT 0 2 4 ABIN DFIX 1.45 0.02 N1 C3 N1 C4 N1 C5 N1' C3' N1' C4' N1' C5' DFIX 1.25 0.02 C3 O2 C3' O2' SADI 0.02 C4 C5 C3 C4 C3 C5 C4' C5' C3' C4' C3' C5' SIMU 0.02 0.04 O2 > C5' ISOR 0.02 0.04 O2 > C5' DFIX 2.2 0.02 N1 O2 N1' O2' DFIX 2.3 0.02 CU1 O2 CU1 O2' SIMU 0.02 0.04 CU1 O2 O2' FMAP 2 PLAN 99 SIZE 0.200 0.250 0.260 ACTA BOND $H CONF L.S. 5 0 27 TEMP 23.85 WGHT 0.078600 63.539196 FVAR 0.10240 0.44309 CU1 4 0.484149 0.243118 0.796081 11.00000 0.05082 0.05303 = 0.05098 0.00142 0.00193 0.02711 CU2 4 0.622917 0.379718 0.795924 11.00000 0.04560 0.04246 = 0.04354 -0.00197 -0.00529 0.02313 CU3 4 0.666667 0.333333 0.717410 10.33333 0.05408 0.05408 = 0.06265 0.00000 0.00000 0.02704 O1 6 0.666667 0.333333 0.639011 10.33333 0.15280 0.15280 = 0.09262 0.00000 0.00000 0.07640 PART 1 O2 6 0.354189 0.159966 0.765475 21.00000 0.27946 0.25324 = 0.27767 -0.02553 -0.01983 0.12095 N1 7 0.236693 0.145619 0.752597 21.00000 0.24607 0.23660 = 0.24102 -0.00437 -0.04780 0.12965 C3 1 0.279764 0.110939 0.773828 21.00000 0.26587 0.25300 = 0.26598 -0.01518 -0.02127 0.13103 AFIX 43 H3 2 0.258562 0.063667 0.789975 21.00000 -1.20000 AFIX 0 C4 1 0.253155 0.220098 0.774275 21.00000 0.27605 0.25853 = 0.25532 0.01341 -0.04391 0.11424 AFIX 33 H4A 2 0.223507 0.240508 0.759126 21.00000 -1.50000 H4B 2 0.238129 0.210753 0.805890 21.00000 -1.50000 H4C 2 0.308597 0.257749 0.771989 21.00000 -1.50000 AFIX 0 C5 1 0.151181 0.090442 0.746579 21.00000 0.27088 0.21887 = 0.16613 0.00350 -0.11447 0.07235 AFIX 33 H5A 2 0.127239 0.117689 0.732456 21.00000 -1.50000 H5B 2 0.143516 0.047162 0.727516 21.00000 -1.50000 H5C 2 0.127217 0.070614 0.775855 21.00000 -1.50000 AFIX 0 PART 2 N1' 7 0.243709 0.127850 0.741992 -21.00000 0.24229 0.23623 = 0.23884 -0.00899 -0.04590 0.14031 O2' 6 0.354699 0.207687 0.770121 -21.00000 0.29615 0.27785 = 0.28981 -0.01012 -0.02261 0.12151 C3' 1 0.280699 0.185504 0.780233 -21.00000 0.25488 0.24687 = 0.26036 -0.01019 -0.02745 0.13392 AFIX 43 H3' 2 0.258756 0.200759 0.803532 -21.00000 -1.20000 AFIX 0 C4' 1 0.302452 0.145614 0.706638 -21.00000 0.25500 0.22135 = 0.24847 0.00385 -0.04664 0.13697 AFIX 33 H4'1 2 0.352762 0.161670 0.720554 -21.00000 -1.50000 H4'2 2 0.286977 0.099358 0.688328 -21.00000 -1.50000 H4'3 2 0.306449 0.187557 0.687661 -21.00000 -1.50000 AFIX 0 C5' 1 0.165290 0.103026 0.730948 -21.00000 0.27868 0.17763 = 0.15959 0.00402 -0.14530 0.05278 AFIX 33 H5'1 2 0.135295 0.094137 0.758500 -21.00000 -1.50000 H5'2 2 0.163020 0.143022 0.713035 -21.00000 -1.50000 H5'3 2 0.143548 0.054824 0.713702 -21.00000 -1.50000 AFIX 0 MOLE 1 PART 0 C1 1 0.504955 0.558374 0.700243 11.00000 0.07155 0.06467 = 0.07284 0.00916 -0.01320 0.04149 AFIX 153 H1 2 0.496790 0.608904 0.692370 11.00000 -1.20000 AFIX 0 B3 5 0.507692 0.535113 0.756775 11.00000 0.06062 0.05541 = 0.06656 0.00194 -0.00622 0.03405 AFIX 153 H2 2 0.502138 0.566964 0.786248 11.00000 -1.20000 AFIX 0 S1 3 0.542358 0.320636 0.732103 11.00000 0.04710 0.04444 = 0.04343 -0.00157 -0.00270 0.02294 S2 3 0.636083 0.505701 0.807338 11.00000 0.04469 0.04303 = 0.04332 -0.00018 -0.00142 0.02157 B10 5 0.529006 0.407789 0.721588 11.00000 0.04464 0.04640 = 0.05102 0.00266 -0.00200 0.02174 B7 5 0.466750 0.430012 0.756767 11.00000 0.04847 0.05300 = 0.05433 -0.00015 -0.00594 0.02683 AFIX 153 H2A 2 0.434993 0.393687 0.786599 11.00000 -1.20000 AFIX 0 B8 5 0.573101 0.494936 0.756676 11.00000 0.05097 0.04545 = 0.04898 0.00291 -0.00425 0.02724 B2 5 0.594564 0.578377 0.720930 11.00000 0.05800 0.05183 = 0.06350 0.00817 -0.00722 0.02458 AFIX 153 H4 2 0.644343 0.638130 0.727525 11.00000 -1.20000 AFIX 0 B9 5 0.608467 0.500339 0.699610 11.00000 0.05462 0.04880 = 0.05348 0.00984 -0.00288 0.02437 AFIX 153 H5 2 0.667781 0.509286 0.692801 11.00000 -1.20000 AFIX 0 B1 5 0.564456 0.541799 0.664085 11.00000 0.08199 0.06944 = 0.06482 0.01651 -0.00284 0.03644 AFIX 153 H6 2 0.594271 0.577432 0.633674 11.00000 -1.20000 AFIX 0 C2 1 0.463749 0.478204 0.668769 11.00000 0.07302 0.06637 = 0.06427 0.00549 -0.01545 0.03747 AFIX 153 H7 2 0.426327 0.473312 0.639441 11.00000 -1.20000 AFIX 0 B4 5 0.425338 0.473116 0.721636 11.00000 0.06644 0.08382 = 0.08508 0.00265 -0.01194 0.04875 AFIX 153 H8 2 0.366484 0.465555 0.728164 11.00000 -1.20000 AFIX 0 B6 5 0.437354 0.394924 0.699678 11.00000 0.05244 0.05510 = 0.06453 0.00353 -0.00924 0.02634 AFIX 153 H9 2 0.386583 0.336243 0.692075 11.00000 -1.20000 AFIX 0 B5 5 0.524302 0.438486 0.664370 11.00000 0.06502 0.06173 = 0.04787 0.00290 -0.00810 0.03293 AFIX 153 H10 2 0.529055 0.407674 0.634123 11.00000 -1.20000 AFIX 0 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM CU14-G1_a.res in R-3 REM wR2 = 0.1835, GooF = S = 1.040, Restrained GooF = 1.054 for all data REM R1 = 0.0560 for 2596 Fo > 4sig(Fo) and 0.0850 for all 3786 data REM 242 parameters refined using 219 restraints END WGHT 0.0789 63.4237 REM Highest difference peak 1.028, deepest hole -0.657, 1-sigma level 0.106 Q1 1 0.4955 0.3811 0.7986 11.00000 0.05 0.84 Q2 1 0.1867 0.0930 0.7252 11.00000 0.05 0.77 Q3 1 0.6696 0.4681 0.7270 11.00000 0.05 0.71 Q4 1 0.5482 0.4571 0.7328 11.00000 0.05 0.62 Q5 1 0.2155 0.0838 0.7652 11.00000 0.05 0.52 Q6 1 0.6926 0.5083 0.8022 11.00000 0.05 0.49 Q7 1 0.0453 0.0889 0.7297 11.00000 0.05 0.47 Q8 1 0.5639 0.3679 0.8025 11.00000 0.05 0.45 Q9 1 0.4360 0.1931 0.7885 11.00000 0.05 0.44 Q10 1 0.1656 0.1620 0.7802 11.00000 0.05 0.44 Q11 1 0.4281 0.2283 0.8014 11.00000 0.05 0.42 Q12 1 0.4736 0.2961 0.7861 11.00000 0.05 0.38 Q13 1 0.6104 0.4315 0.7902 11.00000 0.05 0.38 Q14 1 0.5175 0.3209 0.7993 11.00000 0.05 0.37 Q15 1 0.7148 0.3348 0.7093 11.00000 0.05 0.37 Q16 1 0.6831 0.4515 0.8003 11.00000 0.05 0.37 Q17 1 0.7020 0.4215 0.6736 11.00000 0.05 0.36 Q18 1 0.7223 0.3933 0.7270 11.00000 0.05 0.35 Q19 1 0.5849 0.4542 0.7990 11.00000 0.05 0.34 Q20 1 0.6904 0.5995 0.7328 11.00000 0.05 0.33 Q21 1 0.5565 0.5853 0.6500 11.00000 0.05 0.33 Q22 1 0.5035 0.5178 0.8113 11.00000 0.05 0.33 Q23 1 0.1199 0.0393 0.7491 11.00000 0.05 0.32 Q24 1 0.5769 0.4346 0.6807 11.00000 0.05 0.32 Q25 1 0.1705 0.2080 0.7183 11.00000 0.05 0.32 Q26 1 0.4668 0.2728 0.7588 11.00000 0.05 0.31 Q27 1 0.2010 0.0336 0.6634 11.00000 0.05 0.30 Q28 1 0.4937 0.2620 0.7322 11.00000 0.05 0.30 Q29 1 0.4125 0.2284 0.7268 11.00000 0.05 0.29 Q30 1 0.4770 0.2139 0.8436 11.00000 0.05 0.29 Q31 1 0.3142 0.1486 0.7317 11.00000 0.05 0.29 Q32 1 0.5548 0.3033 0.7978 11.00000 0.05 0.28 Q33 1 0.4068 0.3230 0.7302 11.00000 0.05 0.28 Q34 1 0.5792 0.4145 0.6486 11.00000 0.05 0.28 Q35 1 0.5983 0.4727 0.7645 11.00000 0.05 0.28 Q36 1 0.6887 0.5496 0.6562 11.00000 0.05 0.28 Q37 1 0.5940 0.3660 0.7391 11.00000 0.05 0.28 Q38 1 0.3399 0.2607 0.7238 11.00000 0.05 0.27 Q39 1 0.6415 0.3589 0.6743 11.00000 0.05 0.26 Q40 1 0.4344 0.4225 0.7271 11.00000 0.05 0.26 Q41 1 0.6923 0.5450 0.7132 11.00000 0.05 0.26 Q42 1 0.4416 0.5404 0.5678 11.00000 0.05 0.25 Q43 1 0.3050 0.2819 0.7027 11.00000 0.05 0.25 Q44 1 0.2928 0.1252 0.7938 11.00000 0.05 0.25 Q45 1 0.5849 0.5456 0.8061 11.00000 0.05 0.24 Q46 1 0.3924 0.3343 0.6696 11.00000 0.05 0.24 Q47 1 0.6882 0.5487 0.8161 11.00000 0.05 0.23 Q48 1 0.3774 0.2583 0.7139 11.00000 0.05 0.23 Q49 1 0.5778 0.4736 0.8312 11.00000 0.05 0.23 Q50 1 0.3223 0.1614 0.8109 11.00000 0.05 0.23 Q51 1 0.3466 0.1173 0.8052 11.00000 0.05 0.23 Q52 1 0.4910 0.4079 0.6855 11.00000 0.05 0.23 Q53 1 0.1636 0.1975 0.7555 11.00000 0.05 0.23 Q54 1 0.6143 0.6077 0.7974 11.00000 0.05 0.23 Q55 1 0.6322 0.5419 0.7227 11.00000 0.05 0.23 Q56 1 0.6420 0.5548 0.6925 11.00000 0.05 0.22 Q57 1 0.5553 0.6087 0.7409 11.00000 0.05 0.22 Q58 1 0.3214 0.2998 0.7250 11.00000 0.05 0.22 Q59 1 0.4378 0.1948 0.7181 11.00000 0.05 0.22 Q60 1 0.3327 0.3973 0.6637 11.00000 0.05 0.22 Q61 1 0.7353 0.5839 0.6857 11.00000 0.05 0.21 Q62 1 0.2458 0.0534 0.7293 11.00000 0.05 0.21 Q63 1 0.4261 0.2784 0.7332 11.00000 0.05 0.21 Q64 1 0.4035 0.5083 0.6945 11.00000 0.05 0.20 Q65 1 0.4755 0.2016 0.7461 11.00000 0.05 0.20 Q66 1 0.4739 0.3185 0.7387 11.00000 0.05 0.20 Q67 1 0.2695 0.2189 0.7054 11.00000 0.05 0.20 Q68 1 0.5541 0.5867 0.8124 11.00000 0.05 0.20 Q69 1 0.6176 0.4241 0.7523 11.00000 0.05 0.20 Q70 1 0.5698 0.6606 0.7200 11.00000 0.05 0.20 Q71 1 0.1981 0.2444 0.7928 11.00000 0.05 0.20 Q72 1 0.5095 0.2540 0.7084 11.00000 0.05 0.20 Q73 1 0.4416 0.5012 0.6527 11.00000 0.05 0.20 Q74 1 0.4418 0.4103 0.6619 11.00000 0.05 0.20 Q75 1 0.3891 0.4242 0.6606 11.00000 0.05 0.20 Q76 1 0.6010 0.6007 0.7708 11.00000 0.05 0.19 Q77 1 0.3081 0.4244 0.7050 11.00000 0.05 0.19 Q78 1 0.3216 0.3199 0.6891 11.00000 0.05 0.19 Q79 1 0.6162 0.6438 0.7380 11.00000 0.05 0.19 Q80 1 0.3826 0.5466 0.6061 11.00000 0.05 0.19 Q81 1 0.2685 0.0609 0.8197 11.00000 0.05 0.19 Q82 1 0.4739 0.3966 0.7248 11.00000 0.05 0.19 Q83 1 0.6281 0.6549 0.7085 11.00000 0.05 0.19 Q84 1 0.4808 0.5748 0.6857 11.00000 0.05 0.19 Q85 1 0.1728 0.1952 0.8117 11.00000 0.05 0.18 Q86 1 0.4559 0.5573 0.8083 11.00000 0.05 0.18 Q87 1 0.3909 0.4320 0.6241 11.00000 0.05 0.18 Q88 1 0.3084 0.1240 0.8266 11.00000 0.05 0.18 Q89 1 0.1124 -0.0300 0.8382 11.00000 0.05 0.18 Q90 1 0.4163 0.5333 0.6667 11.00000 0.05 0.18 Q91 1 0.3881 0.1152 0.7807 11.00000 0.05 0.18 Q92 1 0.5698 0.3773 0.8308 11.00000 0.05 0.18 Q93 1 0.2912 0.2586 0.6626 11.00000 0.05 0.18 Q94 1 0.4329 0.1560 0.7467 11.00000 0.05 0.18 Q95 1 0.3628 0.1179 0.7403 11.00000 0.05 0.17 Q96 1 0.5104 0.4507 0.7990 11.00000 0.05 0.17 Q97 1 0.5676 0.3906 0.7660 11.00000 0.05 0.17 Q98 1 0.2594 0.2668 0.7330 11.00000 0.05 0.17 Q99 1 0.3828 0.5268 0.5780 11.00000 0.05 0.17 ; _shelx_res_checksum 56006 _shelx_hkl_file ; 3 0 0 619.74 104.59 3 0 0 582.54 103.79 0 -3 0 561.24 103.79 3 -3 0 557.74 103.69 3 -3 0 530.35 103.79 2 2 0 1867.51 368.56 2 2 0 2260.57 367.86 2 -4 0 2013.90 368.36 -4 2 0 2207.98 367.76 4 -2 0 1894.41 367.76 -2 -2 0 1895.21 368.66 -2 -2 0 2047.50 367.86 4 -2 0 1850.61 368.46 1 4 0 210.68 34.60 4 -5 0 189.78 34.70 4 -5 0 178.88 35.20 -5 1 0 193.78 34.50 -5 1 0 194.08 35.00 -1 -4 0 191.98 34.60 5 -1 0 157.18 35.60 5 -1 0 175.78 34.50 -1 -4 0 169.48 35.90 -5 4 0 1.60 2.00 1 -5 0 6.20 1.80 1 -5 0 3.70 5.90 4 1 0 2.00 1.10 -5 4 0 4.60 2.80 -5 4 0 2.70 0.80 4 1 0 1.90 4.70 4 1 0 -0.70 5.60 1 -5 0 -0.10 3.60 -1 5 0 5.60 3.40 -1 5 0 2.70 1.20 -1 5 0 16.10 5.50 -4 -1 0 4.70 1.20 5 -4 0 1.00 0.70 5 -4 0 6.10 3.30 -4 -1 0 -1.60 4.50 -4 -1 0 15.30 5.80 -6 3 0 589.94 113.29 -6 3 0 616.14 112.29 3 3 0 631.04 112.39 3 -6 0 596.04 113.49 3 3 0 578.84 113.69 6 -3 0 617.54 113.39 6 -3 0 695.13 112.69 -3 -3 0 609.64 113.79 -3 6 0 555.44 112.39 6 -3 0 628.94 112.39 6 0 0 95.69 17.30 6 0 0 78.19 18.60 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26.40 6.20 18 -1 4 38.50 37.70 18 -1 4 2.90 19.80 4 14 -4 9.70 17.80 -18 4 -4 -19.90 14.90 14 -18 -4 -4.70 16.40 4 14 -4 10.20 4.30 14 -18 -4 6.30 7.70 -18 4 -4 17.50 17.90 -14 18 4 -3.80 9.20 -4 -14 4 22.40 21.30 -14 18 4 15.20 8.00 18 -4 4 16.40 21.00 18 -4 4 11.80 4.00 18 -4 4 9.00 22.30 -18 7 -4 11.70 18.50 7 11 -4 12.70 17.10 -18 7 -4 -18.80 12.30 11 -18 -4 4.30 21.20 11 -18 -4 -7.20 6.30 7 11 -4 10.60 3.90 11 -18 -4 3.80 9.10 -11 18 4 7.90 1.80 18 -7 4 39.50 18.50 18 -7 4 23.70 19.20 18 -7 4 5.60 3.70 -11 18 4 -4.60 11.10 -7 -11 4 -2.20 18.80 -11 18 4 9.70 2.30 -7 -11 4 -0.40 15.40 8 -18 -4 79.09 33.30 10 8 -4 82.49 17.10 10 8 -4 99.59 27.40 10 8 -4 44.90 25.70 -18 10 -4 108.89 23.40 -18 10 -4 72.79 23.40 -8 18 4 92.39 17.30 18 -10 4 30.30 26.40 18 -10 4 99.69 16.80 -8 18 4 130.69 23.70 -8 18 4 35.00 24.30 -10 -8 4 82.19 26.20 -10 -8 4 57.39 26.20 13 5 -4 -25.20 19.30 5 -18 -4 3.70 29.30 -18 13 -4 -14.90 9.60 -18 13 -4 -2.20 12.70 13 5 -4 -2.60 3.60 5 -18 -4 -3.00 7.10 -18 13 -4 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23 0.79 0.00 -16 18 23 1.89 0.00 -13 18 23 -0.36 0.00 -10 18 23 0.20 0.00 -7 18 23 0.56 0.00 -4 18 23 -1.82 0.00 -1 18 23 -2.17 0.00 -15 19 23 -1.17 0.00 -12 19 23 0.82 0.00 -9 19 23 -1.36 0.00 -6 19 23 -1.27 0.00 -11 20 23 -3.54 0.00 -8 20 23 2.94 0.00 9 9 24 -0.73 0.00 -17 10 24 3.95 0.00 7 10 24 4.32 0.00 -19 11 24 -1.05 0.00 8 11 24 -1.85 0.00 -18 12 24 8.69 0.00 6 12 24 -4.88 0.00 -17 13 24 8.18 0.00 4 13 24 -2.28 0.00 -19 14 24 2.86 0.00 -16 14 24 5.69 0.00 2 14 24 0.47 0.00 5 14 24 2.22 0.00 -18 15 24 -1.55 0.00 -15 15 24 5.65 0.00 0 15 24 -2.56 0.00 3 15 24 0.01 0.00 -17 16 24 2.99 0.00 -14 16 24 -0.82 0.00 -2 16 24 -5.18 0.00 1 16 24 1.41 0.00 -16 17 24 1.41 0.00 -13 17 24 0.69 0.00 -10 17 24 -1.20 0.00 -7 17 24 2.85 0.00 -4 17 24 -4.40 0.00 -1 17 24 -4.72 0.00 -15 18 24 1.52 0.00 -12 18 24 -1.35 0.00 -9 18 24 0.78 0.00 -6 18 24 -3.10 0.00 -3 18 24 -3.13 0.00 -14 19 24 3.01 0.00 -11 19 24 -2.58 0.00 -8 19 24 2.60 0.00 -5 19 24 -2.01 0.00 -17 9 25 3.55 0.00 -19 10 25 -2.08 0.00 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15 26 3.05 0.00 -1 15 26 -0.61 0.00 2 15 26 -0.29 0.00 -15 16 26 2.11 0.00 -12 16 26 2.11 0.00 -9 16 26 0.30 0.00 -6 16 26 5.78 0.00 -3 16 26 2.70 0.00 0 16 26 0.68 0.00 -14 17 26 2.24 0.00 -11 17 26 -4.29 0.00 -8 17 26 5.53 0.00 -5 17 26 2.68 0.00 -2 17 26 0.65 0.00 -13 18 26 0.19 0.00 -10 18 26 0.38 0.00 -7 18 26 -1.42 0.00 8 8 27 -1.54 0.00 -15 9 27 4.51 0.00 6 9 27 0.26 0.00 9 9 27 -0.27 0.00 -17 10 27 -0.70 0.00 7 10 27 -2.75 0.00 -16 11 27 -0.10 0.00 5 11 27 -2.84 0.00 -15 12 27 2.52 0.00 3 12 27 0.77 0.00 -17 13 27 -2.54 0.00 -14 13 27 1.37 0.00 1 13 27 8.06 0.00 4 13 27 -0.69 0.00 -16 14 27 -1.17 0.00 -13 14 27 2.17 0.00 -1 14 27 0.53 0.00 2 14 27 -0.02 0.00 -15 15 27 -2.27 0.00 -12 15 27 5.80 0.00 -9 15 27 3.70 0.00 -6 15 27 1.94 0.00 -3 15 27 -0.30 0.00 0 15 27 0.76 0.00 -14 16 27 3.21 0.00 -11 16 27 1.28 0.00 -8 16 27 2.32 0.00 -5 16 27 3.89 0.00 -2 16 27 2.62 0.00 -13 17 27 1.59 0.00 -10 17 27 0.12 0.00 -7 17 27 0.61 0.00 -4 17 27 3.35 0.00 -9 18 27 2.93 0.00 -15 8 28 -1.73 0.00 6 8 28 0.32 0.00 -17 9 28 -2.37 0.00 -14 9 28 3.20 0.00 7 9 28 -0.24 0.00 -16 10 28 -0.50 0.00 5 10 28 -2.47 0.00 -15 11 28 0.96 0.00 3 11 28 -2.47 0.00 6 11 28 -2.45 0.00 -14 12 28 2.70 0.00 1 12 28 3.94 0.00 4 12 28 -0.92 0.00 -16 13 28 -1.51 0.00 -13 13 28 5.86 0.00 -1 13 28 2.68 0.00 2 13 28 2.69 0.00 -15 14 28 -2.29 0.00 -12 14 28 0.59 0.00 -9 14 28 -0.60 0.00 -6 14 28 1.78 0.00 -3 14 28 -1.82 0.00 0 14 28 2.84 0.00 -14 15 28 -1.86 0.00 -11 15 28 2.54 0.00 -8 15 28 4.39 0.00 -5 15 28 0.18 0.00 -2 15 28 0.78 0.00 -13 16 28 1.18 0.00 -10 16 28 2.75 0.00 -7 16 28 -2.65 0.00 -4 16 28 1.12 0.00 -9 17 28 0.71 0.00 -6 17 28 1.61 0.00 6 7 29 -1.37 0.00 -14 8 29 -0.10 0.00 7 8 29 -0.41 0.00 -16 9 29 -3.31 0.00 -13 9 29 3.72 0.00 5 9 29 -1.74 0.00 -15 10 29 1.09 0.00 -12 10 29 3.97 0.00 3 10 29 -2.53 0.00 6 10 29 -1.57 0.00 -14 11 29 1.24 0.00 1 11 29 -1.09 0.00 4 11 29 -1.06 0.00 -13 12 29 3.24 0.00 -10 12 29 0.40 0.00 -1 12 29 -4.14 0.00 2 12 29 -2.17 0.00 -15 13 29 -0.10 0.00 -12 13 29 5.65 0.00 -9 13 29 -0.25 0.00 -6 13 29 -2.53 0.00 -3 13 29 -7.35 0.00 0 13 29 0.71 0.00 -14 14 29 1.62 0.00 -11 14 29 1.45 0.00 -8 14 29 -0.27 0.00 -5 14 29 -2.11 0.00 -2 14 29 0.69 0.00 -13 15 29 -2.50 0.00 -10 15 29 -0.30 0.00 -7 15 29 -0.10 0.00 -4 15 29 -0.98 0.00 -9 16 29 1.83 0.00 -6 16 29 -1.48 0.00 6 6 30 -0.92 0.00 7 7 30 -1.67 0.00 -13 8 30 3.24 0.00 5 8 30 -1.82 0.00 -15 9 30 -0.87 0.00 -12 9 30 6.32 0.00 3 9 30 1.40 0.00 6 9 30 -2.61 0.00 -14 10 30 1.96 0.00 -11 10 30 3.15 0.00 1 10 30 3.23 0.00 4 10 30 -0.86 0.00 -13 11 30 2.77 0.00 -10 11 30 -4.45 0.00 -1 11 30 -3.16 0.00 2 11 30 -2.17 0.00 -12 12 30 -1.43 0.00 -9 12 30 -3.55 0.00 -6 12 30 0.47 0.00 -3 12 30 -7.41 0.00 0 12 30 -3.94 0.00 -14 13 30 0.57 0.00 -11 13 30 3.81 0.00 -8 13 30 1.40 0.00 -5 13 30 -4.95 0.00 -2 13 30 -4.58 0.00 1 13 30 -3.05 0.00 -13 14 30 1.68 0.00 -10 14 30 -0.21 0.00 -7 14 30 -1.75 0.00 -4 14 30 -4.65 0.00 -1 14 30 -1.58 0.00 -9 15 30 -1.16 0.00 -6 15 30 -1.36 0.00 -11 6 31 0.13 0.00 -13 7 31 -1.18 0.00 5 7 31 -1.38 0.00 -12 8 31 4.11 0.00 3 8 31 1.78 0.00 6 8 31 -2.74 0.00 -14 9 31 0.50 0.00 -11 9 31 4.00 0.00 1 9 31 1.54 0.00 4 9 31 -1.07 0.00 -13 10 31 3.40 0.00 -10 10 31 2.94 0.00 -1 10 31 -2.54 0.00 2 10 31 2.95 0.00 -12 11 31 1.92 0.00 -9 11 31 -5.59 0.00 -6 11 31 -3.12 0.00 -3 11 31 -1.41 0.00 0 11 31 0.55 0.00 3 11 31 -0.26 0.00 -11 12 31 -2.66 0.00 -8 12 31 -3.33 0.00 -5 12 31 -1.06 0.00 -2 12 31 -0.44 0.00 1 12 31 -2.74 0.00 -10 13 31 -2.13 0.00 -7 13 31 1.66 0.00 -4 13 31 -4.37 0.00 -1 13 31 -4.94 0.00 -9 14 31 0.36 0.00 -6 14 31 -2.23 0.00 -3 14 31 -2.13 0.00 -10 6 32 0.93 0.00 5 6 32 -0.85 0.00 -12 7 32 -0.83 0.00 -9 7 32 -2.95 0.00 3 7 32 4.83 0.00 6 7 32 -0.08 0.00 -11 8 32 0.05 0.00 -8 8 32 -3.41 0.00 1 8 32 2.67 0.00 4 8 32 -1.57 0.00 -13 9 32 1.18 0.00 -10 9 32 1.35 0.00 -7 9 32 -0.84 0.00 -1 9 32 -1.31 0.00 2 9 32 1.81 0.00 -12 10 32 1.21 0.00 -9 10 32 0.35 0.00 -6 10 32 -1.78 0.00 -3 10 32 -2.68 0.00 0 10 32 -0.76 0.00 3 10 32 0.67 0.00 -11 11 32 2.76 0.00 -8 11 32 -1.98 0.00 -5 11 32 -4.14 0.00 -2 11 32 2.13 0.00 1 11 32 0.90 0.00 -10 12 32 -3.80 0.00 -7 12 32 -0.77 0.00 -4 12 32 -0.46 0.00 -1 12 32 0.71 0.00 -9 13 32 -1.94 0.00 -6 13 32 0.92 0.00 -3 13 32 1.26 0.00 4 4 33 0.36 0.00 5 5 33 -0.03 0.00 -9 6 33 -2.44 0.00 3 6 33 6.72 0.00 6 6 33 0.64 0.00 -11 7 33 -0.83 0.00 -8 7 33 -4.63 0.00 1 7 33 3.99 0.00 4 7 33 -1.00 0.00 -10 8 33 -2.08 0.00 -7 8 33 -4.55 0.00 -4 8 33 -0.10 0.00 -1 8 33 0.65 0.00 2 8 33 3.52 0.00 -12 9 33 -1.15 0.00 -9 9 33 -2.18 0.00 -6 9 33 1.27 0.00 -3 9 33 -1.95 0.00 0 9 33 2.21 0.00 3 9 33 -0.55 0.00 -11 10 33 -0.29 0.00 -8 10 33 1.42 0.00 -5 10 33 -2.42 0.00 -2 10 33 0.71 0.00 1 10 33 -1.68 0.00 -10 11 33 0.76 0.00 -7 11 33 2.05 0.00 -4 11 33 -3.49 0.00 -1 11 33 0.44 0.00 -9 12 33 0.16 0.00 -6 12 33 -0.54 0.00 -3 12 33 2.36 0.00 -5 3 34 3.07 0.00 -7 4 34 0.17 0.00 2 4 34 1.39 0.00 -9 5 34 -3.46 0.00 -6 5 34 -1.72 0.00 -3 5 34 -3.51 0.00 0 5 34 -0.09 0.00 3 5 34 0.35 0.00 -11 6 34 0.35 0.00 -8 6 34 -3.25 0.00 -5 6 34 0.68 0.00 -2 6 34 -0.68 0.00 1 6 34 1.59 0.00 4 6 34 -0.17 0.00 -10 7 34 -0.44 0.00 -7 7 34 -3.97 0.00 -4 7 34 -2.29 0.00 -1 7 34 1.01 0.00 2 7 34 3.67 0.00 -9 8 34 -1.95 0.00 -6 8 34 -1.29 0.00 -3 8 34 -0.87 0.00 0 8 34 3.87 0.00 3 8 34 -0.68 0.00 -8 9 34 -1.36 0.00 -5 9 34 -0.12 0.00 -2 9 34 0.19 0.00 1 9 34 0.75 0.00 -10 10 34 -2.18 0.00 -7 10 34 3.38 0.00 -4 10 34 -1.69 0.00 -1 10 34 1.52 0.00 -6 11 34 2.49 0.00 -3 11 34 -0.37 0.00 0 1 35 -6.42 0.00 -2 2 35 -2.57 0.00 1 2 35 -1.79 0.00 -4 3 35 2.41 0.00 -1 3 35 0.13 0.00 2 3 35 0.41 0.00 -6 4 35 0.64 0.00 -3 4 35 1.07 0.00 0 4 35 1.38 0.00 3 4 35 -0.79 0.00 -8 5 35 -2.31 0.00 -5 5 35 3.20 0.00 -2 5 35 -1.23 0.00 1 5 35 2.72 0.00 4 5 35 -2.71 0.00 -10 6 35 -0.93 0.00 -7 6 35 -2.89 0.00 -4 6 35 -1.77 0.00 -1 6 35 0.85 0.00 2 6 35 -0.03 0.00 -9 7 35 0.00 0.00 -6 7 35 0.09 0.00 -3 7 35 -1.58 0.00 0 7 35 2.30 0.00 3 7 35 -0.66 0.00 -8 8 35 0.28 0.00 -5 8 35 -1.94 0.00 -2 8 35 -0.62 0.00 1 8 35 1.13 0.00 -7 9 35 0.41 0.00 -4 9 35 -0.41 0.00 -1 9 35 0.51 0.00 -6 10 35 3.30 0.00 -3 10 35 0.12 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 10719) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.069 -0.042 -0.002 2780 431 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta -1 2 0 2.085 -4 5 0 5.525 -1 1 1 1.390 -3 2 1 3.262 0 2 1 2.507 0 1 2 1.840 -2 2 2 2.782 0 0 3 2.088 1 1 3 2.952 -1 2 3 2.952 -1 1 4 3.034 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL CU14-G1_a.res in R-3 CELL 19.5320 19.5320 29.2600 90.00 90.00 120.00 SPGR R-3 # Solvent Accessible Volume = 2779 # Electrons Found in S.A.V. = 423 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.795 0.379 0.366 ! 1.94 eA-3 C102 0.521 0.094 0.430 ! 1.43 eA-3 C103 0.984 0.948 0.142 ! 0.92 eA-3 C104 0.906 0.855 0.070 ! 0.91 eA-3 C105 0.720 0.569 0.165 ! 0.90 eA-3 Q106 0.521 0.767 0.388 ! 0.90 eA-3 C107 0.099 0.488 0.501 ! 0.90 eA-3 C108 0.593 0.112 0.477 ! 0.89 eA-3 C109 0.517 0.408 0.478 ! 0.89 eA-3 C110 0.407 0.941 0.505 ! 0.86 eA-3 Q111 0.233 0.686 0.413 ! 0.86 eA-3 C112 0.907 0.281 0.149 ! 0.84 eA-3 C113 0.175 0.768 0.782 ! 0.78 eA-3 C114 0.190 0.137 0.165 ! 0.74 eA-3 C115 1.001 0.998 0.196 ! 0.73 eA-3 Q116 0.028 0.830 0.195 ! 0.72 eA-3 C117 0.961 0.884 0.137 ! 0.72 eA-3 C118 0.748 0.315 0.200 ! 0.72 eA-3 Q119 0.688 0.848 0.429 ! 0.72 eA-3 C120 0.026 0.986 0.157 ! 0.71 eA-3 C121 0.176 0.170 0.170 ! 0.70 eA-3 C122 0.294 0.633 0.830 ! 0.70 eA-3 Q123 0.050 0.214 0.539 ! 0.69 eA-3 Q124 0.125 0.267 0.264 ! 0.69 eA-3 C125 0.863 0.908 0.878 ! 0.68 eA-3 C126 0.999 0.996 0.128 ! 0.67 eA-3 C127 0.716 0.293 0.219 ! 0.67 eA-3 C128 0.271 0.643 0.796 ! 0.67 eA-3 C129 0.961 0.918 0.148 ! 0.67 eA-3 C130 0.689 0.311 0.234 ! 0.66 eA-3 C131 0.458 0.610 0.484 ! 0.66 eA-3 C132 0.340 0.671 0.818 ! 0.65 eA-3 Q133 0.784 0.640 0.560 ! 0.65 eA-3 C134 0.883 0.717 0.139 ! 0.65 eA-3 Q135 0.827 0.862 0.467 ! 0.64 eA-3 Q136 0.420 0.531 0.908 ! 0.64 eA-3 Q137 0.534 0.203 0.140 ! 0.64 eA-3 C138 0.731 0.472 0.186 ! 0.64 eA-3 Q139 0.049 0.999 0.375 ! 0.61 eA-3 Q140 0.671 0.469 0.725 ! 0.60 eA-3 C141 0.656 0.904 0.873 ! 0.60 eA-3 Q142 0.140 0.906 0.454 ! 0.59 eA-3 C143 0.865 0.454 0.459 ! 0.58 eA-3 C144 0.414 0.795 0.538 ! 0.58 eA-3 C145 0.796 0.065 0.133 ! 0.58 eA-3 C146 0.250 0.518 0.775 ! 0.58 eA-3 C147 0.323 0.581 0.527 ! 0.57 eA-3 Q148 0.348 0.624 0.061 ! 0.56 eA-3 C149 0.818 0.720 0.131 ! 0.56 eA-3 Q150 0.563 0.868 0.859 ! 0.56 eA-3 Q151 0.971 0.858 0.468 ! 0.55 eA-3 C152 0.671 0.845 0.826 ! 0.54 eA-3 Q153 0.659 0.849 0.994 ! 0.54 eA-3 Q154 0.155 0.427 0.455 ! 0.53 eA-3 Q155 0.828 0.964 0.213 ! 0.53 eA-3 Q156 0.449 0.548 0.265 ! 0.53 eA-3 Q157 0.645 0.472 0.865 ! 0.53 eA-3 C158 0.375 0.140 0.149 ! 0.53 eA-3 C159 0.855 0.439 0.490 ! 0.53 eA-3 C160 0.488 0.805 0.813 ! 0.52 eA-3 ) ; _shelx_fab_checksum 91441 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 0.48415(4) 0.24312(4) 0.79608(2) 0.0511(3) Uani 1 1 d D . . . . Cu2 Cu 0.62292(4) 0.37972(4) 0.79592(2) 0.0434(3) Uani 1 1 d . . . . . Cu3 Cu 0.666667 0.333333 0.71741(5) 0.0569(4) Uani 1 3 d S T P . . O1 O 0.666667 0.333333 0.6390(4) 0.133(4) Uani 1 3 d S T P . . O2 O 0.3542(14) 0.160(2) 0.7655(14) 0.276(10) Uani 0.443(16) 1 d D U P A 1 N1 N 0.2367(17) 0.146(2) 0.7526(14) 0.237(9) Uani 0.443(16) 1 d D U P A 1 C3 C 0.2798(19) 0.111(2) 0.7738(17) 0.261(9) Uani 0.443(16) 1 d D U P A 1 H3 H 0.258562 0.063667 0.789975 0.313 Uiso 0.443(16) 1 calc R U P A 1 C4 C 0.253(3) 0.220(2) 0.7743(17) 0.272(16) Uani 0.443(16) 1 d D U P A 1 H4A H 0.223507 0.240508 0.759126 0.408 Uiso 0.443(16) 1 calc R U P A 1 H4B H 0.238129 0.210753 0.805890 0.408 Uiso 0.443(16) 1 calc R U P A 1 H4C H 0.308597 0.257749 0.771989 0.408 Uiso 0.443(16) 1 calc R U P A 1 C5 C 0.1512(19) 0.090(3) 0.7466(17) 0.241(15) Uani 0.443(16) 1 d D U P A 1 H5A H 0.127239 0.117689 0.732456 0.361 Uiso 0.443(16) 1 calc R U P A 1 H5B H 0.143516 0.047162 0.727516 0.361 Uiso 0.443(16) 1 calc R U P A 1 H5C H 0.127217 0.070614 0.775855 0.361 Uiso 0.443(16) 1 calc R U P A 1 N1' N 0.2437(15) 0.1279(19) 0.7420(11) 0.230(8) Uani 0.557(16) 1 d D U P A 2 O2' O 0.3547(12) 0.208(2) 0.7701(11) 0.298(10) Uani 0.557(16) 1 d D U P A 2 C3' C 0.2807(16) 0.186(2) 0.7802(11) 0.250(9) Uani 0.557(16) 1 d D U P A 2 H3' H 0.258756 0.200759 0.803532 0.300 Uiso 0.557(16) 1 calc R U P A 2 C4' C 0.3025(19) 0.146(2) 0.7066(10) 0.234(12) Uani 0.557(16) 1 d D U P A 2 H4'1 H 0.352762 0.161670 0.720554 0.350 Uiso 0.557(16) 1 calc R U P A 2 H4'2 H 0.286977 0.099358 0.688328 0.350 Uiso 0.557(16) 1 calc R U P A 2 H4'3 H 0.306449 0.187557 0.687661 0.350 Uiso 0.557(16) 1 calc R U P A 2 C5' C 0.1653(15) 0.103(2) 0.7309(12) 0.233(12) Uani 0.557(16) 1 d D U P A 2 H5'1 H 0.135295 0.094137 0.758500 0.349 Uiso 0.557(16) 1 calc R U P A 2 H5'2 H 0.163020 0.143022 0.713035 0.349 Uiso 0.557(16) 1 calc R U P A 2 H5'3 H 0.143548 0.054824 0.713702 0.349 Uiso 0.557(16) 1 calc R U P A 2 C1 C 0.5050(4) 0.5584(4) 0.7002(2) 0.0664(18) Uani 1 1 d . . . . . H1 H 0.496790 0.608904 0.692370 0.080 Uiso 1 1 calc R U . . . B3 B 0.5077(4) 0.5351(4) 0.7568(3) 0.0586(19) Uani 1 1 d . . . . . H2 H 0.502138 0.566964 0.786248 0.070 Uiso 1 1 calc R U . . . S1 S 0.54236(8) 0.32064(8) 0.73210(5) 0.0450(4) Uani 1 1 d . . . . . S2 S 0.63608(8) 0.50570(8) 0.80734(5) 0.0438(4) Uani 1 1 d . . . . . B10 B 0.5290(4) 0.4078(4) 0.7216(2) 0.0478(16) Uani 1 1 d . . . . . B7 B 0.4667(4) 0.4300(4) 0.7568(3) 0.0513(16) Uani 1 1 d . . . . . H2A H 0.434993 0.393687 0.786599 0.062 Uiso 1 1 calc R U . . . B8 B 0.5731(4) 0.4949(4) 0.7567(2) 0.0471(15) Uani 1 1 d . . . . . B2 B 0.5946(5) 0.5784(4) 0.7209(3) 0.0591(19) Uani 1 1 d . . . . . H4 H 0.644343 0.638130 0.727525 0.071 Uiso 1 1 calc R U . . . B9 B 0.6085(4) 0.5003(4) 0.6996(2) 0.0530(17) Uani 1 1 d . . . . . H5 H 0.667781 0.509286 0.692801 0.064 Uiso 1 1 calc R U . . . B1 B 0.5645(5) 0.5418(5) 0.6641(3) 0.073(2) Uani 1 1 d . . . . . H6 H 0.594271 0.577432 0.633674 0.087 Uiso 1 1 calc R U . . . C2 C 0.4637(4) 0.4782(4) 0.6688(2) 0.0667(18) Uani 1 1 d . . . . . H7 H 0.426327 0.473312 0.639441 0.080 Uiso 1 1 calc R U . . . B4 B 0.4253(5) 0.4731(5) 0.7216(3) 0.073(2) Uani 1 1 d . . . . . H8 H 0.366484 0.465555 0.728164 0.088 Uiso 1 1 calc R U . . . B6 B 0.4374(4) 0.3949(5) 0.6997(3) 0.0576(18) Uani 1 1 d . . . . . H9 H 0.386583 0.336243 0.692075 0.069 Uiso 1 1 calc R U . . . B5 B 0.5243(5) 0.4385(5) 0.6644(3) 0.0576(18) Uani 1 1 d . . . . . H10 H 0.529055 0.407674 0.634123 0.069 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 0.0508(5) 0.0530(5) 0.0510(5) 0.0014(3) 0.0019(3) 0.0271(4) Cu2 0.0456(4) 0.0425(4) 0.0435(5) -0.0020(3) -0.0053(3) 0.0231(3) Cu3 0.0541(5) 0.0541(5) 0.0627(8) 0.000 0.000 0.0270(3) O1 0.153(7) 0.153(7) 0.093(8) 0.000 0.000 0.076(3) O2 0.279(12) 0.253(13) 0.278(12) -0.026(11) -0.020(11) 0.121(10) N1 0.246(12) 0.237(12) 0.241(12) -0.004(10) -0.048(10) 0.130(10) C3 0.266(12) 0.253(12) 0.266(12) -0.015(10) -0.021(10) 0.131(9) C4 0.28(2) 0.26(2) 0.26(2) 0.013(19) -0.044(19) 0.114(18) C5 0.27(2) 0.22(2) 0.17(2) 0.003(18) -0.114(17) 0.072(17) N1' 0.242(11) 0.236(11) 0.239(12) -0.009(10) -0.046(10) 0.140(9) O2' 0.296(13) 0.278(13) 0.290(12) -0.010(11) -0.023(11) 0.122(10) C3' 0.255(11) 0.247(12) 0.260(11) -0.010(10) -0.027(10) 0.134(9) C4' 0.255(19) 0.221(18) 0.25(2) 0.004(17) -0.047(17) 0.137(15) C5' 0.279(19) 0.178(17) 0.160(18) 0.004(15) -0.145(15) 0.053(15) C1 0.072(4) 0.065(4) 0.073(5) 0.009(4) -0.013(4) 0.041(4) B3 0.061(4) 0.055(4) 0.067(5) 0.002(4) -0.006(4) 0.034(4) S1 0.0471(8) 0.0444(8) 0.0434(8) -0.0016(6) -0.0027(6) 0.0229(7) S2 0.0447(8) 0.0430(8) 0.0433(8) -0.0002(6) -0.0014(6) 0.0216(6) B10 0.045(4) 0.046(4) 0.051(4) 0.003(3) -0.002(3) 0.022(3) B7 0.048(4) 0.053(4) 0.054(4) 0.000(3) -0.006(3) 0.027(3) B8 0.051(4) 0.045(4) 0.049(4) 0.003(3) -0.004(3) 0.027(3) B2 0.058(4) 0.052(4) 0.063(5) 0.008(4) -0.007(4) 0.025(4) B9 0.055(4) 0.049(4) 0.053(4) 0.010(3) -0.003(3) 0.024(3) B1 0.082(6) 0.069(5) 0.065(5) 0.017(4) -0.003(4) 0.036(5) C2 0.073(4) 0.066(4) 0.064(4) 0.005(3) -0.015(4) 0.037(4) B4 0.066(5) 0.084(6) 0.085(6) 0.003(5) -0.012(4) 0.049(5) B6 0.052(4) 0.055(4) 0.065(5) 0.004(4) -0.009(4) 0.026(4) B5 0.065(5) 0.062(5) 0.048(4) 0.003(3) -0.008(3) 0.033(4) 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' S S 0.1246 0.1234 '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' B B 0.0013 0.0007 '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' N N 0.0061 0.0033 '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 117.83(6) . 18_546 ? S1 Cu1 S2 119.06(6) . 2_655 ? S2 Cu1 S2 118.54(4) 18_546 2_655 ? S1 Cu1 O2' 92.0(9) . . ? S2 Cu1 O2' 88.6(8) 18_546 . ? S2 Cu1 O2' 110.4(9) 2_655 . ? S1 Cu1 O2 98.5(11) . . ? S2 Cu1 O2 104.3(10) 18_546 . ? S2 Cu1 O2 88.5(9) 2_655 . ? S1 Cu1 Cu2 80.46(4) . 2_655 ? S2 Cu1 Cu2 115.04(5) 18_546 2_655 ? S2 Cu1 Cu2 56.17(4) 2_655 2_655 ? O2 Cu1 Cu2 136.0(9) . 2_655 ? S1 Cu1 Cu2 114.15(5) . 18_546 ? S2 Cu1 Cu2 55.80(4) 18_546 18_546 ? S2 Cu1 Cu2 81.03(4) 2_655 18_546 ? O2 Cu1 Cu2 146.8(11) . 18_546 ? Cu2 Cu1 Cu2 59.89(3) 2_655 18_546 ? S1 Cu1 Cu2 55.14(4) . . ? S2 Cu1 Cu2 81.06(4) 18_546 . ? S2 Cu1 Cu2 114.70(5) 2_655 . ? O2' Cu1 Cu2 133.1(9) . . ? O2 Cu1 Cu2 150.6(10) . . ? Cu2 Cu1 Cu2 59.19(3) 2_655 . ? Cu2 Cu1 Cu2 59.51(3) 18_546 . ? S1 Cu2 S2 108.78(6) . . ? S1 Cu2 Cu2 114.74(4) . 3_665 ? S2 Cu2 Cu2 115.24(5) . 3_665 ? S1 Cu2 Cu2 80.40(4) . 2_655 ? S2 Cu2 Cu2 170.74(4) . 2_655 ? Cu2 Cu2 Cu2 60.0 3_665 2_655 ? S1 Cu2 Cu1 125.73(5) . 3_665 ? S2 Cu2 Cu1 54.91(4) . 3_665 ? Cu2 Cu2 Cu1 61.00(3) 3_665 3_665 ? Cu2 Cu2 Cu1 121.00(3) 2_655 3_665 ? S1 Cu2 Cu2 170.34(4) . 17_556 ? S2 Cu2 Cu2 80.79(4) . 17_556 ? Cu2 Cu2 Cu2 60.332(16) 3_665 17_556 ? Cu2 Cu2 Cu2 89.999(1) 2_655 17_556 ? Cu1 Cu2 Cu2 60.57(2) 3_665 17_556 ? S1 Cu2 Cu2 113.99(4) . 18_546 ? S2 Cu2 Cu2 113.26(5) . 18_546 ? Cu2 Cu2 Cu2 90.0 3_665 18_546 ? Cu2 Cu2 Cu2 60.331(16) 2_655 18_546 ? Cu1 Cu2 Cu2 119.90(3) 3_665 18_546 ? Cu2 Cu2 Cu2 59.34(3) 17_556 18_546 ? S1 Cu2 Cu1 123.88(5) . 17_556 ? S2 Cu2 Cu1 54.35(4) . 17_556 ? Cu2 Cu2 Cu1 120.64(2) 3_665 17_556 ? Cu2 Cu2 Cu1 119.86(2) 2_655 17_556 ? Cu1 Cu2 Cu1 90.02(2) 3_665 17_556 ? Cu2 Cu2 Cu1 60.31(3) 17_556 17_556 ? Cu2 Cu2 Cu1 59.54(3) 18_546 17_556 ? S1 Cu2 Cu1 54.32(4) . . ? S2 Cu2 Cu1 124.26(5) . . ? Cu2 Cu2 Cu1 119.81(3) 3_665 . ? Cu2 Cu2 Cu1 59.82(3) 2_655 . ? Cu1 Cu2 Cu1 179.17(3) 3_665 . ? Cu2 Cu2 Cu1 119.51(3) 17_556 . ? Cu2 Cu2 Cu1 60.18(2) 18_546 . ? Cu1 Cu2 Cu1 89.35(2) 17_556 . ? S1 Cu2 Cu3 54.25(4) . . ? S2 Cu2 Cu3 124.67(4) . . ? Cu2 Cu2 Cu3 61.383(17) 3_665 . ? Cu2 Cu2 Cu3 61.382(17) 2_655 . ? Cu1 Cu2 Cu3 90.63(2) 3_665 . ? Cu2 Cu2 Cu3 121.71(2) 17_556 . ? Cu2 Cu2 Cu3 121.71(2) 18_546 . ? Cu1 Cu2 Cu3 177.89(3) 17_556 . ? Cu1 Cu2 Cu3 89.98(2) . . ? O1 Cu3 S1 100.52(5) . 3_665 ? O1 Cu3 S1 100.53(5) . . ? S1 Cu3 S1 116.74(3) 3_665 . ? O1 Cu3 S1 100.52(5) . 2_655 ? S1 Cu3 S1 116.74(3) 3_665 2_655 ? S1 Cu3 S1 116.74(3) . 2_655 ? O1 Cu3 Cu2 146.43(2) . 3_665 ? S1 Cu3 Cu2 53.81(4) 3_665 3_665 ? S1 Cu3 Cu2 110.22(6) . 3_665 ? S1 Cu3 Cu2 77.77(5) 2_655 3_665 ? O1 Cu3 Cu2 146.43(2) . 2_655 ? S1 Cu3 Cu2 110.22(6) 3_665 2_655 ? S1 Cu3 Cu2 77.77(5) . 2_655 ? S1 Cu3 Cu2 53.81(4) 2_655 2_655 ? Cu2 Cu3 Cu2 57.23(3) 3_665 2_655 ? O1 Cu3 Cu2 146.43(2) . . ? S1 Cu3 Cu2 77.78(5) 3_665 . ? S1 Cu3 Cu2 53.81(4) . . ? S1 Cu3 Cu2 110.22(6) 2_655 . ? Cu2 Cu3 Cu2 57.23(3) 3_665 . ? Cu2 Cu3 Cu2 57.23(3) 2_655 . ? C3 O2 Cu1 147(4) . . ? C3 N1 C4 113(2) . . ? C3 N1 C5 115(2) . . ? C4 N1 C5 112.5(19) . . ? O2 C3 N1 106(2) . . ? O2 C3 H3 127.2 . . ? N1 C3 H3 127.2 . . ? N1 C4 H4A 109.5 . . ? N1 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N1 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? N1 C5 H5A 109.5 . . ? N1 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? N1 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C5' N1' C4' 121.2(19) . . ? C5' N1' C3' 118.0(17) . . ? C4' N1' C3' 109.1(15) . . ? C3' O2' Cu1 148(3) . . ? O2' C3' N1' 96.7(15) . . ? O2' C3' H3' 131.6 . . ? N1' C3' H3' 131.6 . . ? N1' C4' H4'1 109.5 . . ? N1' C4' H4'2 109.5 . . ? H4'1 C4' H4'2 109.5 . . ? N1' C4' H4'3 109.5 . . ? H4'1 C4' H4'3 109.5 . . ? H4'2 C4' H4'3 109.5 . . ? N1' C5' H5'1 109.5 . . ? N1' C5' H5'2 109.5 . . ? H5'1 C5' H5'2 109.5 . . ? N1' C5' H5'3 109.5 . . ? H5'1 C5' H5'3 109.5 . . ? H5'2 C5' H5'3 109.5 . . ? C2 C1 B2 112.1(5) . . ? C2 C1 B1 61.9(5) . . ? B2 C1 B1 63.1(5) . . ? C2 C1 B3 110.6(5) . . ? B2 C1 B3 63.6(4) . . ? B1 C1 B3 115.4(5) . . ? C2 C1 B4 60.5(5) . . ? B2 C1 B4 114.7(5) . . ? B1 C1 B4 114.1(6) . . ? B3 C1 B4 62.0(5) . . ? C2 C1 H1 121.1 . . ? B2 C1 H1 117.5 . . ? B1 C1 H1 117.1 . . ? B3 C1 H1 118.4 . . ? B4 C1 H1 118.4 . . ? C1 B3 B4 59.2(5) . . ? C1 B3 B7 104.3(5) . . ? B4 B3 B7 59.1(4) . . ? C1 B3 B8 103.6(5) . . ? B4 B3 B8 107.4(5) . . ? B7 B3 B8 60.6(4) . . ? C1 B3 B2 57.6(4) . . ? B4 B3 B2 107.5(6) . . ? B7 B3 B2 108.2(5) . . ? B8 B3 B2 59.9(4) . . ? C1 B3 H2 125.3 . . ? B4 B3 H2 121.8 . . ? B7 B3 H2 122.3 . . ? B8 B3 H2 122.6 . . ? B2 B3 H2 121.7 . . ? B10 S1 Cu1 118.8(2) . . ? B10 S1 Cu2 92.7(2) . . ? Cu1 S1 Cu2 70.54(5) . . ? B10 S1 Cu3 118.7(2) . . ? Cu1 S1 Cu3 111.08(7) . . ? Cu2 S1 Cu3 71.94(5) . . ? B8 S2 Cu1 118.4(2) . 17_556 ? B8 S2 Cu1 119.3(2) . 3_665 ? Cu1 S2 Cu1 108.54(6) 17_556 3_665 ? B8 S2 Cu2 92.7(2) . . ? Cu1 S2 Cu2 69.85(5) 17_556 . ? Cu1 S2 Cu2 68.93(4) 3_665 . ? B5 B10 B8 107.3(5) . . ? B5 B10 B6 60.0(4) . . ? B8 B10 B6 108.0(5) . . ? B5 B10 B7 107.4(5) . . ? B8 B10 B7 60.5(4) . . ? B6 B10 B7 59.5(4) . . ? B5 B10 B9 59.8(4) . . ? B8 B10 B9 59.5(4) . . ? B6 B10 B9 108.0(5) . . ? B7 B10 B9 107.9(5) . . ? B5 B10 S1 120.7(5) . . ? B8 B10 S1 123.3(4) . . ? B6 B10 S1 120.9(4) . . ? B7 B10 S1 122.8(4) . . ? B9 B10 S1 121.7(4) . . ? B4 B7 B6 60.1(4) . . ? B4 B7 B3 60.1(5) . . ? B6 B7 B3 108.2(5) . . ? B4 B7 B10 107.9(5) . . ? B6 B7 B10 60.0(4) . . ? B3 B7 B10 107.9(5) . . ? B4 B7 B8 107.7(5) . . ? B6 B7 B8 107.6(5) . . ? B3 B7 B8 60.0(4) . . ? B10 B7 B8 59.5(4) . . ? B4 B7 H2A 121.7 . . ? B6 B7 H2A 121.7 . . ? B3 B7 H2A 121.6 . . ? B10 B7 H2A 121.9 . . ? B8 B7 H2A 122.1 . . ? B9 B8 B10 60.7(4) . . ? B9 B8 B2 59.8(4) . . ? B10 B8 B2 108.1(5) . . ? B9 B8 B3 108.2(5) . . ? B10 B8 B3 107.8(5) . . ? B2 B8 B3 60.1(4) . . ? B9 B8 B7 108.4(5) . . ? B10 B8 B7 60.0(4) . . ? B2 B8 B7 107.5(5) . . ? B3 B8 B7 59.4(4) . . ? B9 B8 S2 121.3(4) . . ? B10 B8 S2 122.4(4) . . ? B2 B8 S2 121.1(4) . . ? B3 B8 S2 121.3(5) . . ? B7 B8 S2 122.5(4) . . ? C1 B2 B9 104.9(5) . . ? C1 B2 B1 58.9(5) . . ? B9 B2 B1 59.7(4) . . ? C1 B2 B8 104.6(5) . . ? B9 B2 B8 59.8(4) . . ? B1 B2 B8 107.3(5) . . ? C1 B2 B3 58.8(4) . . ? B9 B2 B3 108.1(5) . . ? B1 B2 B3 108.0(6) . . ? B8 B2 B3 60.0(4) . . ? C1 B2 H4 124.6 . . ? B9 B2 H4 122.3 . . ? B1 B2 H4 121.8 . . ? B8 B2 H4 122.7 . . ? B3 B2 H4 121.3 . . ? B1 B9 B2 60.2(4) . . ? B1 B9 B8 108.2(5) . . ? B2 B9 B8 60.4(4) . . ? B1 B9 B5 59.0(4) . . ? B2 B9 B5 107.2(5) . . ? B8 B9 B5 107.4(5) . . ? B1 B9 B10 107.1(5) . . ? B2 B9 B10 107.9(5) . . ? B8 B9 B10 59.8(4) . . ? B5 B9 B10 59.6(4) . . ? B1 B9 H5 122.1 . . ? B2 B9 H5 121.6 . . ? B8 B9 H5 121.5 . . ? B5 B9 H5 122.6 . . ? B10 B9 H5 122.1 . . ? C1 B1 C2 56.8(4) . . ? C1 B1 B5 104.9(6) . . ? C2 B1 B5 58.8(4) . . ? C1 B1 B9 104.6(6) . . ? C2 B1 B9 105.2(5) . . ? B5 B1 B9 61.1(4) . . ? C1 B1 B2 58.0(4) . . ? C2 B1 B2 104.0(6) . . ? B5 B1 B2 108.8(5) . . ? B9 B1 B2 60.1(4) . . ? C1 B1 H6 125.0 . . ? C2 B1 H6 124.8 . . ? B5 B1 H6 121.3 . . ? B9 B1 H6 122.5 . . ? B2 B1 H6 122.3 . . ? C1 C2 B6 112.6(5) . . ? C1 C2 B4 62.4(5) . . ? B6 C2 B4 63.0(5) . . ? C1 C2 B5 110.8(5) . . ? B6 C2 B5 63.5(4) . . ? B4 C2 B5 115.2(5) . . ? C1 C2 B1 61.3(5) . . ? B6 C2 B1 114.9(5) . . ? B4 C2 B1 115.1(6) . . ? B5 C2 B1 61.6(5) . . ? C1 C2 H7 120.6 . . ? B6 C2 H7 117.5 . . ? B4 C2 H7 116.7 . . ? B5 C2 H7 118.8 . . ? B1 C2 H7 117.9 . . ? C2 B4 C1 57.1(5) . . ? C2 B4 B7 105.3(6) . . ? C1 B4 B7 105.3(6) . . ? C2 B4 B6 58.5(5) . . ? C1 B4 B6 104.8(6) . . ? B7 B4 B6 60.7(4) . . ? C2 B4 B3 105.3(6) . . ? C1 B4 B3 58.8(4) . . ? B7 B4 B3 60.8(4) . . ? B6 B4 B3 109.3(5) . . ? C2 B4 H8 124.5 . . ? C1 B4 H8 124.6 . . ? B7 B4 H8 122.2 . . ? B6 B4 H8 121.7 . . ? B3 B4 H8 121.3 . . ? C2 B6 B4 58.5(5) . . ? C2 B6 B7 104.2(5) . . ? B4 B6 B7 59.2(4) . . ? C2 B6 B10 104.6(5) . . ? B4 B6 B10 107.5(5) . . ? B7 B6 B10 60.4(4) . . ? C2 B6 B5 58.6(4) . . ? B4 B6 B5 107.5(6) . . ? B7 B6 B5 108.0(5) . . ? B10 B6 B5 60.0(4) . . ? C2 B6 H9 125.0 . . ? B4 B6 H9 122.1 . . ? B7 B6 H9 122.5 . . ? B10 B6 H9 122.3 . . ? B5 B6 H9 121.5 . . ? C2 B5 B1 59.6(5) . . ? C2 B5 B10 104.1(5) . . ? B1 B5 B10 108.6(5) . . ? C2 B5 B6 57.9(4) . . ? B1 B5 B6 108.6(6) . . ? B10 B5 B6 60.0(4) . . ? C2 B5 B9 105.0(5) . . ? B1 B5 B9 60.0(4) . . ? B10 B5 B9 60.5(4) . . ? B6 B5 B9 108.6(5) . . ? C2 B5 H10 125.1 . . ? B1 B5 H10 120.8 . . ? B10 B5 H10 122.3 . . ? B6 B5 H10 121.4 . . ? B9 B5 H10 122.0 . . ? 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 2.3169(16) . ? Cu1 S2 2.3250(16) 18_546 ? Cu1 S2 2.3310(16) 2_655 ? Cu1 O2' 2.387(17) . ? Cu1 O2 2.400(18) . ? Cu1 Cu2 2.6582(10) 2_655 ? Cu1 Cu2 2.6860(10) 18_546 ? Cu1 Cu2 2.6895(10) . ? Cu2 S1 2.3407(15) . ? Cu2 S2 2.3664(15) . ? Cu2 Cu2 2.6411(11) 3_665 ? Cu2 Cu2 2.6412(11) 2_655 ? Cu2 Cu2 2.6679(11) 17_556 ? Cu2 Cu2 2.6680(11) 18_546 ? Cu2 Cu3 2.7574(13) . ? Cu3 O1 2.294(12) . ? Cu3 S1 2.3536(15) 3_665 ? Cu3 S1 2.3536(15) . ? Cu3 S1 2.3537(15) 2_655 ? O2 C3 1.303(19) . ? N1 C3 1.457(19) . ? N1 C4 1.468(19) . ? N1 C5 1.477(19) . ? C3 H3 0.9300 . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? N1' C5' 1.394(17) . ? N1' C4' 1.452(18) . ? N1' C3' 1.493(18) . ? O2' C3' 1.318(19) . ? C3' H3' 0.9300 . ? C4' H4'1 0.9600 . ? C4' H4'2 0.9600 . ? C4' H4'3 0.9600 . ? C5' H5'1 0.9600 . ? C5' H5'2 0.9600 . ? C5' H5'3 0.9600 . ? C1 C2 1.639(10) . ? C1 B2 1.703(10) . ? C1 B1 1.718(12) . ? C1 B3 1.723(10) . ? C1 B4 1.730(12) . ? C1 H1 1.1000 . ? B3 B4 1.779(12) . ? B3 B7 1.792(10) . ? B3 B8 1.803(10) . ? B3 B2 1.805(11) . ? B3 H2 1.1000 . ? S1 B10 1.872(7) . ? S2 B8 1.870(7) . ? B10 B5 1.796(10) . ? B10 B8 1.796(10) . ? B10 B6 1.797(10) . ? B10 B7 1.804(10) . ? B10 B9 1.812(10) . ? B7 B4 1.761(10) . ? B7 B6 1.788(10) . ? B7 B8 1.814(10) . ? B7 H2A 1.1000 . ? B8 B9 1.790(10) . ? B8 B2 1.801(10) . ? B2 B9 1.789(11) . ? B2 B1 1.790(12) . ? B2 H4 1.1000 . ? B9 B1 1.781(11) . ? B9 B5 1.800(10) . ? B9 H5 1.1000 . ? B1 C2 1.728(11) . ? B1 B5 1.762(12) . ? B1 H6 1.1000 . ? C2 B6 1.700(10) . ? C2 B4 1.700(12) . ? C2 B5 1.713(10) . ? C2 H7 1.1000 . ? B4 B6 1.777(12) . ? B4 H8 1.1000 . ? B6 B5 1.797(11) . ? B6 H9 1.1000 . ? B5 H10 1.1000 . ? 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 O2 C3 N1 122(4) . . . . ? C4 N1 C3 O2 -66(6) . . . . ? C5 N1 C3 O2 164(5) . . . . ? Cu1 O2' C3' N1' -140(4) . . . . ? C5' N1' C3' O2' -163(3) . . . . ? C4' N1' C3' O2' -20(5) . . . . ? C2 C1 B3 B4 -37.3(5) . . . . ? B2 C1 B3 B4 -142.5(6) . . . . ? B1 C1 B3 B4 -105.1(7) . . . . ? C2 C1 B3 B7 2.4(7) . . . . ? B2 C1 B3 B7 -102.7(5) . . . . ? B1 C1 B3 B7 -65.3(7) . . . . ? B4 C1 B3 B7 39.7(5) . . . . ? C2 C1 B3 B8 65.1(6) . . . . ? B2 C1 B3 B8 -40.1(5) . . . . ? B1 C1 B3 B8 -2.7(7) . . . . ? B4 C1 B3 B8 102.4(6) . . . . ? C2 C1 B3 B2 105.2(6) . . . . ? B1 C1 B3 B2 37.4(6) . . . . ? B4 C1 B3 B2 142.5(6) . . . . ? Cu1 S1 B10 B5 -147.4(4) . . . . ? Cu2 S1 B10 B5 143.3(5) . . . . ? Cu3 S1 B10 B5 72.4(5) . . . . ? Cu1 S1 B10 B8 69.2(5) . . . . ? Cu2 S1 B10 B8 -0.1(5) . . . . ? Cu3 S1 B10 B8 -71.0(5) . . . . ? Cu1 S1 B10 B6 -76.2(5) . . . . ? Cu2 S1 B10 B6 -145.5(5) . . . . ? Cu3 S1 B10 B6 143.6(4) . . . . ? Cu1 S1 B10 B7 -4.7(6) . . . . ? Cu2 S1 B10 B7 -74.0(5) . . . . ? Cu3 S1 B10 B7 -144.8(4) . . . . ? Cu1 S1 B10 B9 141.2(4) . . . . ? Cu2 S1 B10 B9 72.0(5) . . . . ? Cu3 S1 B10 B9 1.1(6) . . . . ? C1 B3 B7 B4 -39.8(5) . . . . ? B8 B3 B7 B4 -137.5(6) . . . . ? B2 B3 B7 B4 -99.9(6) . . . . ? C1 B3 B7 B6 -2.5(7) . . . . ? B4 B3 B7 B6 37.3(5) . . . . ? B8 B3 B7 B6 -100.2(5) . . . . ? B2 B3 B7 B6 -62.6(6) . . . . ? C1 B3 B7 B10 61.0(6) . . . . ? B4 B3 B7 B10 100.8(6) . . . . ? B8 B3 B7 B10 -36.7(4) . . . . ? B2 B3 B7 B10 0.9(6) . . . . ? C1 B3 B7 B8 97.8(5) . . . . ? B4 B3 B7 B8 137.5(6) . . . . ? B2 B3 B7 B8 37.6(5) . . . . ? B5 B10 B7 B4 0.0(7) . . . . ? B8 B10 B7 B4 100.4(6) . . . . ? B6 B10 B7 B4 -37.7(5) . . . . ? B9 B10 B7 B4 63.1(6) . . . . ? S1 B10 B7 B4 -146.9(5) . . . . ? B5 B10 B7 B6 37.7(5) . . . . ? B8 B10 B7 B6 138.1(5) . . . . ? B9 B10 B7 B6 100.8(5) . . . . ? S1 B10 B7 B6 -109.2(6) . . . . ? B5 B10 B7 B3 -63.5(6) . . . . ? B8 B10 B7 B3 36.9(4) . . . . ? B6 B10 B7 B3 -101.2(5) . . . . ? B9 B10 B7 B3 -0.4(6) . . . . ? S1 B10 B7 B3 149.6(5) . . . . ? B5 B10 B7 B8 -100.4(5) . . . . ? B6 B10 B7 B8 -138.1(5) . . . . ? B9 B10 B7 B8 -37.3(4) . . . . ? S1 B10 B7 B8 112.7(5) . . . . ? B5 B10 B8 B9 -37.4(5) . . . . ? B6 B10 B8 B9 -100.7(5) . . . . ? B7 B10 B8 B9 -138.0(5) . . . . ? S1 B10 B8 B9 110.1(5) . . . . ? B5 B10 B8 B2 0.4(6) . . . . ? B6 B10 B8 B2 -62.9(6) . . . . ? B7 B10 B8 B2 -100.2(5) . . . . ? B9 B10 B8 B2 37.8(5) . . . . ? S1 B10 B8 B2 147.9(5) . . . . ? B5 B10 B8 B3 63.9(6) . . . . ? B6 B10 B8 B3 0.6(6) . . . . ? B7 B10 B8 B3 -36.6(5) . . . . ? B9 B10 B8 B3 101.3(5) . . . . ? S1 B10 B8 B3 -148.6(5) . . . . ? B5 B10 B8 B7 100.6(5) . . . . ? B6 B10 B8 B7 37.2(5) . . . . ? B9 B10 B8 B7 138.0(5) . . . . ? S1 B10 B8 B7 -111.9(5) . . . . ? B5 B10 B8 S2 -147.9(5) . . . . ? B6 B10 B8 S2 148.8(5) . . . . ? B7 B10 B8 S2 111.5(5) . . . . ? B9 B10 B8 S2 -110.5(5) . . . . ? S1 B10 B8 S2 -0.4(8) . . . . ? C1 B3 B8 B9 2.1(7) . . . . ? B4 B3 B8 B9 63.7(7) . . . . ? B7 B3 B8 B9 101.1(5) . . . . ? B2 B3 B8 B9 -36.9(5) . . . . ? C1 B3 B8 B10 -62.0(6) . . . . ? B4 B3 B8 B10 -0.5(7) . . . . ? B7 B3 B8 B10 36.9(5) . . . . ? B2 B3 B8 B10 -101.0(5) . . . . ? C1 B3 B8 B2 39.0(5) . . . . ? B4 B3 B8 B2 100.5(6) . . . . ? B7 B3 B8 B2 137.9(5) . . . . ? C1 B3 B8 B7 -98.9(5) . . . . ? B4 B3 B8 B7 -37.4(5) . . . . ? B2 B3 B8 B7 -137.9(5) . . . . ? C1 B3 B8 S2 149.3(5) . . . . ? B4 B3 B8 S2 -149.1(5) . . . . ? B7 B3 B8 S2 -111.7(5) . . . . ? B2 B3 B8 S2 110.3(5) . . . . ? B4 B7 B8 B9 -62.8(6) . . . . ? B6 B7 B8 B9 0.6(6) . . . . ? B3 B7 B8 B9 -100.7(5) . . . . ? B10 B7 B8 B9 38.0(4) . . . . ? B4 B7 B8 B10 -100.8(6) . . . . ? B6 B7 B8 B10 -37.4(4) . . . . ? B3 B7 B8 B10 -138.7(5) . . . . ? B4 B7 B8 B2 0.3(7) . . . . ? B6 B7 B8 B2 63.8(6) . . . . ? B3 B7 B8 B2 -37.5(5) . . . . ? B10 B7 B8 B2 101.1(5) . . . . ? B4 B7 B8 B3 37.9(5) . . . . ? B6 B7 B8 B3 101.3(5) . . . . ? B10 B7 B8 B3 138.7(5) . . . . ? B4 B7 B8 S2 147.7(5) . . . . ? B6 B7 B8 S2 -148.9(5) . . . . ? B3 B7 B8 S2 109.8(6) . . . . ? B10 B7 B8 S2 -111.5(5) . . . . ? Cu1 S2 B8 B9 -141.0(4) 17_556 . . . ? Cu1 S2 B8 B9 -5.2(6) 3_665 . . . ? Cu2 S2 B8 B9 -72.5(5) . . . . ? Cu1 S2 B8 B10 -67.9(5) 17_556 . . . ? Cu1 S2 B8 B10 67.9(5) 3_665 . . . ? Cu2 S2 B8 B10 0.6(5) . . . . ? Cu1 S2 B8 B2 147.8(4) 17_556 . . . ? Cu1 S2 B8 B2 -76.4(5) 3_665 . . . ? Cu2 S2 B8 B2 -143.7(5) . . . . ? Cu1 S2 B8 B3 76.1(5) 17_556 . . . ? Cu1 S2 B8 B3 -148.1(4) 3_665 . . . ? Cu2 S2 B8 B3 144.6(5) . . . . ? Cu1 S2 B8 B7 4.7(6) 17_556 . . . ? Cu1 S2 B8 B7 140.5(4) 3_665 . . . ? Cu2 S2 B8 B7 73.2(5) . . . . ? C2 C1 B2 B9 -0.5(7) . . . . ? B1 C1 B2 B9 -39.6(5) . . . . ? B3 C1 B2 B9 102.4(5) . . . . ? B4 C1 B2 B9 66.1(7) . . . . ? C2 C1 B2 B1 39.1(5) . . . . ? B3 C1 B2 B1 142.0(6) . . . . ? B4 C1 B2 B1 105.7(7) . . . . ? C2 C1 B2 B8 -62.5(7) . . . . ? B1 C1 B2 B8 -101.6(6) . . . . ? B3 C1 B2 B8 40.4(5) . . . . ? B4 C1 B2 B8 4.1(8) . . . . ? C2 C1 B2 B3 -102.9(6) . . . . ? B1 C1 B2 B3 -142.0(6) . . . . ? B4 C1 B2 B3 -36.3(6) . . . . ? B9 B8 B2 C1 99.0(6) . . . . ? B10 B8 B2 C1 60.8(6) . . . . ? B3 B8 B2 C1 -39.8(5) . . . . ? B7 B8 B2 C1 -2.5(7) . . . . ? S2 B8 B2 C1 -150.4(5) . . . . ? B10 B8 B2 B9 -38.2(5) . . . . ? B3 B8 B2 B9 -138.7(5) . . . . ? B7 B8 B2 B9 -101.5(5) . . . . ? S2 B8 B2 B9 110.6(5) . . . . ? B9 B8 B2 B1 37.6(5) . . . . ? B10 B8 B2 B1 -0.6(7) . . . . ? B3 B8 B2 B1 -101.2(6) . . . . ? B7 B8 B2 B1 -63.9(7) . . . . ? S2 B8 B2 B1 148.2(5) . . . . ? B9 B8 B2 B3 138.7(5) . . . . ? B10 B8 B2 B3 100.5(5) . . . . ? B7 B8 B2 B3 37.2(5) . . . . ? S2 B8 B2 B3 -110.7(6) . . . . ? B4 B3 B2 C1 33.3(5) . . . . ? B7 B3 B2 C1 95.7(6) . . . . ? B8 B3 B2 C1 133.6(5) . . . . ? C1 B3 B2 B9 -96.8(6) . . . . ? B4 B3 B2 B9 -63.5(6) . . . . ? B7 B3 B2 B9 -1.1(7) . . . . ? B8 B3 B2 B9 36.9(5) . . . . ? C1 B3 B2 B1 -33.6(5) . . . . ? B4 B3 B2 B1 -0.4(7) . . . . ? B7 B3 B2 B1 62.1(6) . . . . ? B8 B3 B2 B1 100.0(6) . . . . ? C1 B3 B2 B8 -133.6(5) . . . . ? B4 B3 B2 B8 -100.3(5) . . . . ? B7 B3 B2 B8 -37.9(5) . . . . ? C1 B2 B9 B1 39.2(5) . . . . ? B8 B2 B9 B1 137.6(6) . . . . ? B3 B2 B9 B1 100.7(6) . . . . ? C1 B2 B9 B8 -98.4(5) . . . . ? B1 B2 B9 B8 -137.6(6) . . . . ? B3 B2 B9 B8 -36.9(5) . . . . ? C1 B2 B9 B5 2.2(7) . . . . ? B1 B2 B9 B5 -37.0(5) . . . . ? B8 B2 B9 B5 100.6(5) . . . . ? B3 B2 B9 B5 63.7(6) . . . . ? C1 B2 B9 B10 -60.6(6) . . . . ? B1 B2 B9 B10 -99.8(6) . . . . ? B8 B2 B9 B10 37.8(4) . . . . ? B3 B2 B9 B10 0.8(7) . . . . ? B10 B8 B9 B1 99.6(6) . . . . ? B2 B8 B9 B1 -38.0(5) . . . . ? B3 B8 B9 B1 -1.0(7) . . . . ? B7 B8 B9 B1 61.9(6) . . . . ? S2 B8 B9 B1 -148.2(5) . . . . ? B10 B8 B9 B2 137.6(5) . . . . ? B3 B8 B9 B2 37.0(5) . . . . ? B7 B8 B9 B2 99.9(5) . . . . ? S2 B8 B9 B2 -110.2(5) . . . . ? B10 B8 B9 B5 37.4(4) . . . . ? B2 B8 B9 B5 -100.2(5) . . . . ? B3 B8 B9 B5 -63.2(6) . . . . ? B7 B8 B9 B5 -0.3(6) . . . . ? S2 B8 B9 B5 149.6(4) . . . . ? B2 B8 B9 B10 -137.6(5) . . . . ? B3 B8 B9 B10 -100.6(5) . . . . ? B7 B8 B9 B10 -37.6(4) . . . . ? S2 B8 B9 B10 112.2(5) . . . . ? B5 B10 B9 B1 36.4(5) . . . . ? B8 B10 B9 B1 -101.5(6) . . . . ? B6 B10 B9 B1 -0.8(7) . . . . ? B7 B10 B9 B1 -63.7(6) . . . . ? S1 B10 B9 B1 145.9(5) . . . . ? B5 B10 B9 B2 99.8(5) . . . . ? B8 B10 B9 B2 -38.0(4) . . . . ? B6 B10 B9 B2 62.6(6) . . . . ? B7 B10 B9 B2 -0.3(6) . . . . ? S1 B10 B9 B2 -150.7(5) . . . . ? B5 B10 B9 B8 137.8(5) . . . . ? B6 B10 B9 B8 100.6(5) . . . . ? B7 B10 B9 B8 37.7(4) . . . . ? S1 B10 B9 B8 -112.6(5) . . . . ? B8 B10 B9 B5 -137.8(5) . . . . ? B6 B10 B9 B5 -37.2(5) . . . . ? B7 B10 B9 B5 -100.1(5) . . . . ? S1 B10 B9 B5 109.5(6) . . . . ? B2 C1 B1 C2 138.5(5) . . . . ? B3 C1 B1 C2 100.9(6) . . . . ? B4 C1 B1 C2 31.8(5) . . . . ? C2 C1 B1 B5 -35.4(5) . . . . ? B2 C1 B1 B5 103.1(6) . . . . ? B3 C1 B1 B5 65.5(7) . . . . ? B4 C1 B1 B5 -3.6(7) . . . . ? C2 C1 B1 B9 -98.8(6) . . . . ? B2 C1 B1 B9 39.7(5) . . . . ? B3 C1 B1 B9 2.1(8) . . . . ? B4 C1 B1 B9 -66.9(7) . . . . ? C2 C1 B1 B2 -138.5(5) . . . . ? B3 C1 B1 B2 -37.6(6) . . . . ? B4 C1 B1 B2 -106.7(6) . . . . ? B2 B9 B1 C1 -38.7(5) . . . . ? B8 B9 B1 C1 -0.6(7) . . . . ? B5 B9 B1 C1 99.2(6) . . . . ? B10 B9 B1 C1 62.5(7) . . . . ? B2 B9 B1 C2 -97.7(6) . . . . ? B8 B9 B1 C2 -59.5(7) . . . . ? B5 B9 B1 C2 40.2(5) . . . . ? B10 B9 B1 C2 3.5(7) . . . . ? B2 B9 B1 B5 -137.9(6) . . . . ? B8 B9 B1 B5 -99.8(6) . . . . ? B10 B9 B1 B5 -36.7(5) . . . . ? B8 B9 B1 B2 38.1(5) . . . . ? B5 B9 B1 B2 137.9(6) . . . . ? B10 B9 B1 B2 101.2(6) . . . . ? B9 B2 B1 C1 134.5(6) . . . . ? B8 B2 B1 C1 96.9(6) . . . . ? B3 B2 B1 C1 33.6(5) . . . . ? C1 B2 B1 C2 -34.9(5) . . . . ? B9 B2 B1 C2 99.7(6) . . . . ? B8 B2 B1 C2 62.0(7) . . . . ? B3 B2 B1 C2 -1.3(7) . . . . ? C1 B2 B1 B5 -96.2(6) . . . . ? B9 B2 B1 B5 38.3(5) . . . . ? B8 B2 B1 B5 0.7(8) . . . . ? B3 B2 B1 B5 -62.6(7) . . . . ? C1 B2 B1 B9 -134.5(6) . . . . ? B8 B2 B1 B9 -37.6(5) . . . . ? B3 B2 B1 B9 -100.9(6) . . . . ? B2 C1 C2 B6 67.4(7) . . . . ? B1 C1 C2 B6 107.0(6) . . . . ? B3 C1 C2 B6 -1.5(7) . . . . ? B4 C1 C2 B6 -39.4(5) . . . . ? B2 C1 C2 B4 106.8(6) . . . . ? B1 C1 C2 B4 146.4(5) . . . . ? B3 C1 C2 B4 37.9(5) . . . . ? B2 C1 C2 B5 -1.6(7) . . . . ? B1 C1 C2 B5 38.0(5) . . . . ? B3 C1 C2 B5 -70.5(7) . . . . ? B4 C1 C2 B5 -108.4(6) . . . . ? B2 C1 C2 B1 -39.6(5) . . . . ? B3 C1 C2 B1 -108.5(6) . . . . ? B4 C1 C2 B1 -146.4(5) . . . . ? B5 B1 C2 C1 139.1(5) . . . . ? B9 B1 C2 C1 97.7(6) . . . . ? B2 B1 C2 C1 35.4(5) . . . . ? C1 B1 C2 B6 -103.2(6) . . . . ? B5 B1 C2 B6 35.9(6) . . . . ? B9 B1 C2 B6 -5.5(8) . . . . ? B2 B1 C2 B6 -67.8(7) . . . . ? C1 B1 C2 B4 -32.8(6) . . . . ? B5 B1 C2 B4 106.4(6) . . . . ? B9 B1 C2 B4 65.0(8) . . . . ? B2 B1 C2 B4 2.6(8) . . . . ? C1 B1 C2 B5 -139.1(5) . . . . ? B9 B1 C2 B5 -41.4(5) . . . . ? B2 B1 C2 B5 -103.7(6) . . . . ? B6 C2 B4 C1 138.9(5) . . . . ? B5 C2 B4 C1 101.3(6) . . . . ? B1 C2 B4 C1 32.4(5) . . . . ? C1 C2 B4 B7 -98.6(6) . . . . ? B6 C2 B4 B7 40.3(5) . . . . ? B5 C2 B4 B7 2.7(8) . . . . ? B1 C2 B4 B7 -66.2(7) . . . . ? C1 C2 B4 B6 -138.9(5) . . . . ? B5 C2 B4 B6 -37.6(6) . . . . ? B1 C2 B4 B6 -106.5(6) . . . . ? C1 C2 B4 B3 -35.3(5) . . . . ? B6 C2 B4 B3 103.6(6) . . . . ? B5 C2 B4 B3 66.0(7) . . . . ? B1 C2 B4 B3 -2.9(8) . . . . ? B2 C1 B4 C2 -102.5(6) . . . . ? B1 C1 B4 C2 -32.3(5) . . . . ? B3 C1 B4 C2 -139.4(5) . . . . ? C2 C1 B4 B7 98.6(6) . . . . ? B2 C1 B4 B7 -3.9(8) . . . . ? B1 C1 B4 B7 66.2(7) . . . . ? B3 C1 B4 B7 -40.8(5) . . . . ? C2 C1 B4 B6 35.5(5) . . . . ? B2 C1 B4 B6 -67.0(7) . . . . ? B1 C1 B4 B6 3.2(8) . . . . ? B3 C1 B4 B6 -103.9(6) . . . . ? C2 C1 B4 B3 139.4(5) . . . . ? B2 C1 B4 B3 36.9(6) . . . . ? B1 C1 B4 B3 107.1(6) . . . . ? B6 B7 B4 C2 -39.2(5) . . . . ? B3 B7 B4 C2 99.2(6) . . . . ? B10 B7 B4 C2 -1.5(7) . . . . ? B8 B7 B4 C2 61.4(7) . . . . ? B6 B7 B4 C1 -98.6(6) . . . . ? B3 B7 B4 C1 39.8(5) . . . . ? B10 B7 B4 C1 -60.9(7) . . . . ? B8 B7 B4 C1 2.0(7) . . . . ? B3 B7 B4 B6 138.4(6) . . . . ? B10 B7 B4 B6 37.7(5) . . . . ? B8 B7 B4 B6 100.5(6) . . . . ? B6 B7 B4 B3 -138.4(6) . . . . ? B10 B7 B4 B3 -100.7(6) . . . . ? B8 B7 B4 B3 -37.9(5) . . . . ? C1 B3 B4 C2 34.5(5) . . . . ? B7 B3 B4 C2 -99.3(6) . . . . ? B8 B3 B4 C2 -61.2(7) . . . . ? B2 B3 B4 C2 1.9(7) . . . . ? B7 B3 B4 C1 -133.8(6) . . . . ? B8 B3 B4 C1 -95.8(6) . . . . ? B2 B3 B4 C1 -32.7(5) . . . . ? C1 B3 B4 B7 133.8(6) . . . . ? B8 B3 B4 B7 38.0(5) . . . . ? B2 B3 B4 B7 101.1(6) . . . . ? C1 B3 B4 B6 95.9(7) . . . . ? B7 B3 B4 B6 -37.9(5) . . . . ? B8 B3 B4 B6 0.2(8) . . . . ? B2 B3 B4 B6 63.3(7) . . . . ? C1 C2 B6 B4 39.2(5) . . . . ? B5 C2 B6 B4 142.0(6) . . . . ? B1 C2 B6 B4 106.8(7) . . . . ? C1 C2 B6 B7 -0.1(7) . . . . ? B4 C2 B6 B7 -39.3(5) . . . . ? B5 C2 B6 B7 102.7(5) . . . . ? B1 C2 B6 B7 67.5(7) . . . . ? C1 C2 B6 B10 -62.7(7) . . . . ? B4 C2 B6 B10 -101.9(6) . . . . ? B5 C2 B6 B10 40.1(5) . . . . ? B1 C2 B6 B10 4.9(8) . . . . ? C1 C2 B6 B5 -102.8(6) . . . . ? B4 C2 B6 B5 -142.0(6) . . . . ? B1 C2 B6 B5 -35.2(6) . . . . ? C1 B4 B6 C2 -34.8(5) . . . . ? B7 B4 B6 C2 -134.4(6) . . . . ? B3 B4 B6 C2 -96.5(7) . . . . ? C2 B4 B6 B7 134.4(6) . . . . ? C1 B4 B6 B7 99.6(6) . . . . ? B3 B4 B6 B7 37.9(5) . . . . ? C2 B4 B6 B10 96.7(6) . . . . ? C1 B4 B6 B10 61.8(7) . . . . ? B7 B4 B6 B10 -37.7(5) . . . . ? B3 B4 B6 B10 0.2(8) . . . . ? C2 B4 B6 B5 33.5(5) . . . . ? C1 B4 B6 B5 -1.4(7) . . . . ? B7 B4 B6 B5 -100.9(6) . . . . ? B3 B4 B6 B5 -63.0(7) . . . . ? B4 B7 B6 C2 38.9(5) . . . . ? B3 B7 B6 C2 1.6(7) . . . . ? B10 B7 B6 C2 -98.9(5) . . . . ? B8 B7 B6 C2 -61.8(6) . . . . ? B3 B7 B6 B4 -37.3(5) . . . . ? B10 B7 B6 B4 -137.9(6) . . . . ? B8 B7 B6 B4 -100.7(6) . . . . ? B4 B7 B6 B10 137.9(6) . . . . ? B3 B7 B6 B10 100.6(5) . . . . ? B8 B7 B6 B10 37.2(4) . . . . ? B4 B7 B6 B5 100.0(6) . . . . ? B3 B7 B6 B5 62.7(6) . . . . ? B10 B7 B6 B5 -37.8(5) . . . . ? B8 B7 B6 B5 -0.7(6) . . . . ? B5 B10 B6 C2 -39.4(5) . . . . ? B8 B10 B6 C2 60.6(6) . . . . ? B7 B10 B6 C2 98.2(6) . . . . ? B9 B10 B6 C2 -2.3(7) . . . . ? S1 B10 B6 C2 -149.4(5) . . . . ? B5 B10 B6 B4 -100.4(6) . . . . ? B8 B10 B6 B4 -0.5(7) . . . . ? B7 B10 B6 B4 37.2(5) . . . . ? B9 B10 B6 B4 -63.3(7) . . . . ? S1 B10 B6 B4 149.6(5) . . . . ? B5 B10 B6 B7 -137.6(5) . . . . ? B8 B10 B6 B7 -37.7(5) . . . . ? B9 B10 B6 B7 -100.5(5) . . . . ? S1 B10 B6 B7 112.4(5) . . . . ? B8 B10 B6 B5 100.0(5) . . . . ? B7 B10 B6 B5 137.6(5) . . . . ? B9 B10 B6 B5 37.1(5) . . . . ? S1 B10 B6 B5 -110.0(6) . . . . ? C1 C2 B5 B1 -37.9(5) . . . . ? B6 C2 B5 B1 -143.6(6) . . . . ? B4 C2 B5 B1 -106.2(7) . . . . ? C1 C2 B5 B10 65.7(6) . . . . ? B6 C2 B5 B10 -40.0(5) . . . . ? B4 C2 B5 B10 -2.6(8) . . . . ? B1 C2 B5 B10 103.5(6) . . . . ? C1 C2 B5 B6 105.7(6) . . . . ? B4 C2 B5 B6 37.4(6) . . . . ? B1 C2 B5 B6 143.6(6) . . . . ? C1 C2 B5 B9 2.9(7) . . . . ? B6 C2 B5 B9 -102.8(5) . . . . ? B4 C2 B5 B9 -65.4(7) . . . . ? B1 C2 B5 B9 40.8(5) . . . . ? C1 B1 B5 C2 34.5(5) . . . . ? B9 B1 B5 C2 133.2(6) . . . . ? B2 B1 B5 C2 95.3(6) . . . . ? C1 B1 B5 B10 -61.2(7) . . . . ? C2 B1 B5 B10 -95.8(6) . . . . ? B9 B1 B5 B10 37.5(5) . . . . ? B2 B1 B5 B10 -0.4(8) . . . . ? C1 B1 B5 B6 2.5(7) . . . . ? C2 B1 B5 B6 -32.1(5) . . . . ? B9 B1 B5 B6 101.1(6) . . . . ? B2 B1 B5 B6 63.2(7) . . . . ? C1 B1 B5 B9 -98.7(6) . . . . ? C2 B1 B5 B9 -133.2(6) . . . . ? B2 B1 B5 B9 -37.9(5) . . . . ? B8 B10 B5 C2 -62.2(6) . . . . ? B6 B10 B5 C2 39.0(5) . . . . ? B7 B10 B5 C2 1.5(6) . . . . ? B9 B10 B5 C2 -99.5(6) . . . . ? S1 B10 B5 C2 149.3(5) . . . . ? B8 B10 B5 B1 0.0(7) . . . . ? B6 B10 B5 B1 101.2(6) . . . . ? B7 B10 B5 B1 63.7(7) . . . . ? B9 B10 B5 B1 -37.2(5) . . . . ? S1 B10 B5 B1 -148.5(5) . . . . ? B8 B10 B5 B6 -101.2(5) . . . . ? B7 B10 B5 B6 -37.5(5) . . . . ? B9 B10 B5 B6 -138.4(5) . . . . ? S1 B10 B5 B6 110.3(5) . . . . ? B8 B10 B5 B9 37.3(5) . . . . ? B6 B10 B5 B9 138.4(5) . . . . ? B7 B10 B5 B9 100.9(5) . . . . ? S1 B10 B5 B9 -111.3(5) . . . . ? B4 B6 B5 C2 -33.4(5) . . . . ? B7 B6 B5 C2 -95.9(6) . . . . ? B10 B6 B5 C2 -133.9(5) . . . . ? C2 B6 B5 B1 32.7(5) . . . . ? B4 B6 B5 B1 -0.7(7) . . . . ? B7 B6 B5 B1 -63.2(6) . . . . ? B10 B6 B5 B1 -101.2(6) . . . . ? C2 B6 B5 B10 133.9(5) . . . . ? B4 B6 B5 B10 100.5(6) . . . . ? B7 B6 B5 B10 38.0(5) . . . . ? C2 B6 B5 B9 96.4(6) . . . . ? B4 B6 B5 B9 63.0(6) . . . . ? B7 B6 B5 B9 0.5(7) . . . . ? B10 B6 B5 B9 -37.5(5) . . . . ? B1 B9 B5 C2 -40.6(5) . . . . ? B2 B9 B5 C2 -3.1(6) . . . . ? B8 B9 B5 C2 60.5(6) . . . . ? B10 B9 B5 C2 97.9(5) . . . . ? B2 B9 B5 B1 37.5(5) . . . . ? B8 B9 B5 B1 101.1(6) . . . . ? B10 B9 B5 B1 138.5(6) . . . . ? B1 B9 B5 B10 -138.5(6) . . . . ? B2 B9 B5 B10 -101.0(5) . . . . ? B8 B9 B5 B10 -37.4(4) . . . . ? B1 B9 B5 B6 -101.2(6) . . . . ? B2 B9 B5 B6 -63.7(6) . . . . ? B8 B9 B5 B6 -0.1(6) . . . . ? B10 B9 B5 B6 37.3(5) . . . . ?