#------------------------------------------------------------------------------ #$Date: 2019-11-29 03:32:54 +0200 (Fri, 29 Nov 2019) $ #$Revision: 244791 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/56/7125615.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_7125615 loop_ _publ_author_name 'Khan, Shabana' 'Parvin, Nasrina' 'Hossain, Jabed' 'George, Anjana' 'Parameswaran, Pattiyil' _publ_section_title ; N-heterocyclic silylene stabilized monocordinated copper(I)-arene cationic complexes and their application in Click chemistry ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C9CC09115G _journal_year 2019 _chemical_formula_moiety 'C35 H46 Cu F6 N2 Sb' _chemical_formula_sum 'C35 H46 Cu F6 N2 Sb' _chemical_formula_weight 794.03 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-02-11 deposited with the CCDC. 2019-11-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 18 _cell_length_a 18.355(3) _cell_length_b 18.334(3) _cell_length_c 42.496(6) _cell_measurement_reflns_used 9945 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 23.64 _cell_measurement_theta_min 2.27 _cell_volume 14301(4) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014 (Sheldrick 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1740 _diffrn_reflns_av_unetI/netI 0.0771 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_number 177708 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.247 _diffrn_reflns_theta_min 2.219 _exptl_absorpt_coefficient_mu 1.583 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Sheldrick, G. M. (2012) SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.660 _exptl_crystal_description block _exptl_crystal_F_000 7272 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_transmission_factor_max 0.7457 _exptl_transmission_factor_min 0.6779 _refine_diff_density_max 0.941 _refine_diff_density_min -0.950 _refine_diff_density_rms 0.100 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 831 _refine_ls_number_reflns 12935 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.1107 _refine_ls_R_factor_gt 0.0479 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+34.3590P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0681 _refine_ls_wR_factor_ref 0.0848 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7894 _reflns_number_total 12935 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9cc09115g2.cif _cod_data_source_block Q1_a _cod_database_code 7125615 _shelx_shelxl_version_number 2014/7 _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_res_file ; Q1_a.res created by SHELXL-2014/7 TITL Q1_a.res in Pbca CELL 0.71073 18.3550 18.3342 42.4959 90.000 90.000 90.000 ZERR 18.000 0.0026 0.0028 0.0062 0.000 0.000 0.000 LATT 1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, 1/2-Z SYMM 1/2+X, 1/2-Y, -Z SFAC C H Cu F N Sb UNIT 630 828 18 108 36 18 OMIT -3 50.5 L.S. 10 ACTA BOND $H FMAP 2 PLAN 20 TEMP 23.000 WGHT 0.015300 34.358997 FVAR 0.09167 SB2 6 0.774448 0.450342 0.455166 11.00000 0.02577 0.03396 = 0.02371 -0.00245 0.00165 -0.00218 SB1 6 0.281914 0.123503 0.303062 11.00000 0.04552 0.02822 = 0.01977 0.00042 -0.00366 -0.00297 CU3 3 0.448493 0.355239 0.441516 11.00000 0.03180 0.03402 = 0.05211 -0.01995 -0.00717 -0.00826 CU4 3 0.943689 0.282730 0.298246 11.00000 0.05088 0.04572 = 0.02940 -0.00053 0.01928 0.01472 F6 4 0.291669 0.082285 0.342961 11.00000 0.06669 0.03441 = 0.02516 0.00567 -0.01038 -0.01341 F9 4 0.842882 0.478658 0.425048 11.00000 0.05302 0.05840 = 0.04082 -0.01242 0.02214 -0.02158 F12 4 0.705216 0.421969 0.484924 11.00000 0.04004 0.06234 = 0.03804 0.00541 0.01605 -0.00462 F1 4 0.191223 0.079784 0.298292 11.00000 0.04793 0.06526 = 0.04973 -0.01053 -0.01042 -0.00990 N3 5 0.853819 0.372798 0.338738 11.00000 0.01513 0.01432 = 0.01237 0.00028 -0.00112 -0.00062 F11 4 0.731994 0.542379 0.453353 11.00000 0.07617 0.04488 = 0.05976 0.00551 0.01636 0.01919 N2 5 0.434301 0.221514 0.406082 11.00000 0.01083 0.01658 = 0.02474 -0.00197 -0.00065 0.00034 F10 4 0.834828 0.483227 0.487188 11.00000 0.04894 0.09417 = 0.03816 -0.01939 -0.00678 -0.00986 N4 5 0.878607 0.271282 0.360751 11.00000 0.01289 0.01067 = 0.01938 0.00161 -0.00138 0.00075 F7 4 0.713094 0.419306 0.422918 11.00000 0.04009 0.09548 = 0.03919 -0.01257 -0.00684 -0.01669 N1 5 0.333119 0.278624 0.407191 11.00000 0.01383 0.01774 = 0.02110 -0.00161 -0.00306 0.00176 F2 4 0.324416 0.041524 0.284954 11.00000 0.07119 0.08513 = 0.04704 -0.03188 -0.01430 0.03592 F8 4 0.815980 0.358305 0.456369 11.00000 0.06525 0.04500 = 0.07126 0.00249 0.01443 0.01754 F5 4 0.237391 0.204038 0.321208 11.00000 0.10147 0.04425 = 0.06488 -0.02603 -0.02721 0.03028 F4 4 0.372899 0.166018 0.308666 11.00000 0.07537 0.11354 = 0.04123 0.00984 -0.00140 -0.05865 F3 4 0.274265 0.165268 0.263361 11.00000 0.12188 0.07324 = 0.03364 0.02144 -0.01834 -0.01647 C1 1 0.402535 0.282286 0.417892 11.00000 0.01253 0.02420 = 0.01853 0.00282 -0.00026 -0.00042 C2 1 0.890885 0.309851 0.334102 11.00000 0.01520 0.01002 = 0.01804 0.00005 -0.00396 -0.00245 C00N 1 0.911511 0.201121 0.366365 11.00000 0.02289 0.01954 = 0.01742 0.00408 0.00050 0.00104 C00O 1 0.510790 0.205100 0.411726 11.00000 0.01363 0.01760 = 0.02353 -0.00469 -0.00219 -0.00036 C00P 1 0.835271 0.309861 0.381418 11.00000 0.01706 0.02134 = 0.01511 -0.00109 0.00428 -0.00324 AFIX 43 H00P 2 0.820061 0.294531 0.401217 11.00000 -1.20000 AFIX 0 C00Q 1 0.280170 0.335236 0.412783 11.00000 0.01026 0.01646 = 0.02703 -0.00347 -0.00210 -0.00259 C00R 1 0.857771 0.433388 0.317009 11.00000 0.02129 0.01074 = 0.01952 -0.00243 0.00481 0.00354 C00S 1 0.528517 0.159268 0.436679 11.00000 0.01862 0.02114 = 0.02015 -0.00140 0.00010 0.00243 C00T 1 0.562294 0.239116 0.392667 11.00000 0.02445 0.01964 = 0.02496 -0.00073 0.00111 0.00367 C00U 1 0.819196 0.373662 0.367575 11.00000 0.02532 0.02138 = 0.01777 -0.00436 0.00076 -0.00070 AFIX 43 H00U 2 0.790519 0.410932 0.375758 11.00000 -1.20000 AFIX 0 C00V 1 0.271010 0.388517 0.389802 11.00000 0.01661 0.02585 = 0.02170 0.00228 -0.00578 0.00032 C00W 1 0.803065 0.440453 0.294358 11.00000 0.02340 0.01618 = 0.01841 0.00092 0.00182 -0.00051 C00X 1 0.868085 0.138858 0.362102 11.00000 0.02002 0.01684 = 0.02385 0.00295 -0.00043 0.00038 C00Y 1 0.916529 0.481000 0.319932 11.00000 0.02005 0.02200 = 0.02104 -0.00215 0.00204 0.00136 C00Z 1 0.322654 0.217124 0.388935 11.00000 0.01752 0.02954 = 0.02551 -0.00884 -0.01080 0.00191 AFIX 43 H00Z 2 0.279692 0.203161 0.379020 11.00000 -1.20000 AFIX 0 C010 1 0.810555 0.498007 0.273380 11.00000 0.02709 0.02646 = 0.02421 0.00643 -0.00496 0.00145 AFIX 43 H010 2 0.775528 0.504484 0.257816 11.00000 -1.20000 AFIX 0 C011 1 0.313108 0.388191 0.359058 11.00000 0.02169 0.03239 = 0.02721 0.00758 0.00043 0.00499 AFIX 13 H011 2 0.340234 0.342219 0.357983 11.00000 -1.20000 AFIX 0 C012 1 0.471838 0.123068 0.457350 11.00000 0.01569 0.03861 = 0.03348 0.01204 0.00117 0.00416 AFIX 13 H012 2 0.424004 0.131027 0.447698 11.00000 -1.20000 AFIX 0 C013 1 0.738679 0.389076 0.292383 11.00000 0.02553 0.02174 = 0.02777 0.00433 -0.00710 -0.00546 AFIX 13 H013 2 0.737659 0.360623 0.311901 11.00000 -1.20000 AFIX 0 C014 1 0.242206 0.335338 0.441437 11.00000 0.01786 0.02097 = 0.02380 -0.00159 -0.00162 0.00039 C015 1 0.386361 0.181519 0.388284 11.00000 0.02271 0.02182 = 0.02971 -0.00919 -0.00980 0.00151 AFIX 43 H015 2 0.396206 0.138097 0.377801 11.00000 -1.20000 AFIX 0 C016 1 0.653998 0.182212 0.424591 11.00000 0.01102 0.03858 = 0.04116 0.00431 -0.00187 0.00289 AFIX 43 H016 2 0.703041 0.174636 0.429011 11.00000 -1.20000 AFIX 0 C017 1 0.222642 0.444967 0.396255 11.00000 0.02530 0.02186 = 0.03894 0.00756 0.00054 0.00668 AFIX 43 H017 2 0.215196 0.481535 0.381433 11.00000 -1.20000 AFIX 0 C018 1 0.602119 0.147996 0.442573 11.00000 0.02238 0.03571 = 0.02507 0.00479 -0.00372 0.00217 AFIX 43 H018 2 0.616323 0.117079 0.458801 11.00000 -1.20000 AFIX 0 C019 1 0.973575 0.473283 0.345485 11.00000 0.01981 0.02229 = 0.03705 0.00374 -0.00642 -0.00581 AFIX 13 H019 2 0.960002 0.430995 0.358314 11.00000 -1.20000 AFIX 0 C01A 1 0.920663 0.537173 0.297907 11.00000 0.02214 0.02517 = 0.03229 0.00627 0.00200 -0.00754 AFIX 43 H01A 2 0.959601 0.569574 0.298722 11.00000 -1.20000 AFIX 0 C01B 1 0.868316 0.545781 0.274938 11.00000 0.03569 0.02551 = 0.02813 0.01083 0.00585 -0.00068 AFIX 43 H01B 2 0.872013 0.583777 0.260528 11.00000 -1.20000 AFIX 0 C01C 1 0.194751 0.393648 0.446652 11.00000 0.02669 0.03010 = 0.03232 0.00022 0.00985 0.00551 AFIX 43 H01C 2 0.168905 0.396333 0.465440 11.00000 -1.20000 AFIX 0 C01D 1 0.984887 0.198996 0.375070 11.00000 0.02215 0.03160 = 0.03343 0.01126 -0.00444 0.00105 C01E 1 0.634914 0.227189 0.400322 11.00000 0.01747 0.03808 = 0.03778 0.00817 0.00517 -0.00145 AFIX 43 H01E 2 0.671181 0.250236 0.388718 11.00000 -1.20000 AFIX 0 C01F 1 0.542853 0.285807 0.364382 11.00000 0.02717 0.03476 = 0.03345 0.01098 0.00838 0.00324 AFIX 13 H01F 2 0.489608 0.288373 0.363081 11.00000 -1.20000 AFIX 0 C01G 1 0.666586 0.429879 0.290079 11.00000 0.02177 0.03997 = 0.04046 0.00083 -0.00188 -0.00249 AFIX 137 H01D 2 0.664972 0.456677 0.270684 11.00000 -1.50000 H01G 2 0.662284 0.463068 0.307453 11.00000 -1.50000 H01H 2 0.627066 0.395606 0.290649 11.00000 -1.50000 AFIX 0 C01H 1 0.185867 0.447057 0.424324 11.00000 0.02813 0.02557 = 0.04660 -0.00069 0.00372 0.01065 AFIX 43 H01I 2 0.154177 0.485529 0.428333 11.00000 -1.20000 AFIX 0 C01I 1 0.251651 0.274905 0.465495 11.00000 0.02906 0.03887 = 0.02637 0.00299 0.00580 0.00702 AFIX 13 H01J 2 0.303018 0.260482 0.464584 11.00000 -1.20000 AFIX 0 C01J 1 0.789484 0.144239 0.351369 11.00000 0.02424 0.02062 = 0.04316 -0.00432 0.00292 -0.00196 AFIX 13 H01K 2 0.768725 0.188395 0.360776 11.00000 -1.20000 AFIX 0 C01K 1 0.483462 0.041215 0.460323 11.00000 0.04242 0.04273 = 0.03436 0.00714 0.00627 -0.00818 AFIX 137 H01L 2 0.527871 0.032042 0.471581 11.00000 -1.50000 H01M 2 0.486536 0.019943 0.439724 11.00000 -1.50000 H01N 2 0.443314 0.020000 0.471541 11.00000 -1.50000 AFIX 0 C01L 1 0.901656 0.072020 0.366948 11.00000 0.04118 0.02430 = 0.04710 0.00339 0.00257 0.00268 AFIX 43 H01O 2 0.874476 0.029428 0.365088 11.00000 -1.20000 AFIX 0 C01M 1 1.028033 0.268219 0.380903 11.00000 0.02489 0.04049 = 0.04871 0.01899 -0.01429 -0.00664 AFIX 13 H01P 2 1.011587 0.304560 0.365556 11.00000 -1.20000 AFIX 0 C3 1 0.428262 0.472725 0.464158 11.00000 0.04825 0.02920 = 0.03615 -0.02023 -0.01608 -0.00550 C10 1 0.982105 0.299185 0.249267 11.00000 0.04293 0.08156 = 0.02212 0.00081 0.01354 0.02143 C14 1 0.994105 0.177096 0.271908 11.00000 0.03178 0.05893 = 0.03794 -0.01654 0.02429 -0.00444 C01Q 1 0.263271 0.391475 0.330458 11.00000 0.04581 0.03585 = 0.02584 -0.00295 0.00382 -0.00185 AFIX 137 H53 2 0.234464 0.435133 0.331324 11.00000 -1.50000 H01R 2 0.231741 0.349699 0.330383 11.00000 -1.50000 H01S 2 0.292179 0.391666 0.311632 11.00000 -1.50000 AFIX 0 C01R 1 1.015030 0.129892 0.378474 11.00000 0.02292 0.04708 = 0.05881 0.01611 -0.00793 0.01322 AFIX 43 H01T 2 1.064093 0.125633 0.383619 11.00000 -1.20000 AFIX 0 C01S 1 0.747251 0.335578 0.265302 11.00000 0.03803 0.03687 = 0.05422 -0.01066 -0.00709 -0.00423 AFIX 137 H01U 2 0.792343 0.309579 0.267577 11.00000 -1.50000 H01V 2 0.747379 0.361754 0.245737 11.00000 -1.50000 H01W 2 0.707443 0.301618 0.265491 11.00000 -1.50000 AFIX 0 C12 1 1.082116 0.269437 0.283757 11.00000 0.02982 0.08988 = 0.02910 -0.00372 0.00039 -0.00724 AFIX 43 H12 2 1.124325 0.283532 0.294225 11.00000 -1.20000 AFIX 0 C01U 1 0.784646 0.152501 0.315561 11.00000 0.03686 0.03521 = 0.04904 0.00298 -0.01067 -0.00930 AFIX 137 H49 2 0.803224 0.109272 0.305656 11.00000 -1.50000 H46 2 0.812952 0.193857 0.309043 11.00000 -1.50000 H52 2 0.734729 0.159550 0.309542 11.00000 -1.50000 AFIX 0 C01V 1 0.743116 0.079911 0.362034 11.00000 0.04112 0.03686 = 0.05226 -0.00182 0.01439 -0.01499 AFIX 137 H48 2 0.748897 0.073010 0.384287 11.00000 -1.50000 H45 2 0.758383 0.036645 0.351152 11.00000 -1.50000 H51 2 0.692847 0.089541 0.357382 11.00000 -1.50000 AFIX 0 C8 1 0.404844 0.436360 0.490770 11.00000 0.06572 0.03918 = 0.03676 -0.01265 -0.00580 0.01745 AFIX 43 H8 2 0.359107 0.447086 0.498972 11.00000 -1.20000 AFIX 0 C13 1 1.056970 0.199729 0.286819 11.00000 0.03373 0.07216 = 0.04012 0.00695 0.01239 0.01293 AFIX 43 H13 2 1.082725 0.166808 0.299206 11.00000 -1.20000 AFIX 0 C01Y 1 1.109920 0.257746 0.376101 11.00000 0.02820 0.07952 = 0.05102 0.01577 -0.00656 -0.01201 AFIX 137 H47 2 1.129137 0.228214 0.392807 11.00000 -1.50000 H44 2 1.133636 0.304414 0.376185 11.00000 -1.50000 H50 2 1.118403 0.234033 0.356296 11.00000 -1.50000 AFIX 0 C15 1 0.957786 0.227798 0.252750 11.00000 0.02349 0.10442 = 0.02148 -0.03066 0.00457 0.00848 AFIX 13 H15 2 0.914439 0.212090 0.241116 11.00000 -1.20000 AFIX 0 C11 1 1.045084 0.319543 0.265098 11.00000 0.05105 0.06211 = 0.03051 -0.00378 0.02413 -0.00634 AFIX 13 H11 2 1.060655 0.370668 0.264864 11.00000 -1.20000 AFIX 0 C021 1 0.381065 0.529116 0.449124 11.00000 0.07768 0.03463 = 0.03187 -0.00733 0.00393 -0.00426 AFIX 137 H02A 2 0.363882 0.562465 0.464879 11.00000 -1.50000 H02B 2 0.340246 0.505843 0.439191 11.00000 -1.50000 H02C 2 0.408710 0.555312 0.433631 11.00000 -1.50000 AFIX 0 C022 1 0.973916 0.539179 0.366968 11.00000 0.04822 0.05560 = 0.04444 -0.01202 -0.02020 0.00540 AFIX 137 H02D 2 0.926447 0.545362 0.376069 11.00000 -1.50000 H02E 2 0.986425 0.581863 0.355051 11.00000 -1.50000 H02F 2 1.009094 0.532088 0.383403 11.00000 -1.50000 AFIX 0 C023 1 0.974234 0.067592 0.374436 11.00000 0.04928 0.02687 = 0.07914 0.01070 -0.00375 0.01630 AFIX 43 H023 2 0.996042 0.022136 0.376802 11.00000 -1.20000 AFIX 0 C5 1 0.540022 0.403997 0.466555 11.00000 0.03897 0.05919 = 0.11851 -0.05195 -0.02326 -0.01081 AFIX 13 H5 2 0.589772 0.395517 0.459026 11.00000 -1.20000 AFIX 0 C025 1 0.368165 0.449930 0.358261 11.00000 0.03885 0.07603 = 0.03926 0.00815 0.00882 -0.01822 AFIX 137 H02G 2 0.400224 0.445910 0.376026 11.00000 -1.50000 H02H 2 0.343061 0.495827 0.359071 11.00000 -1.50000 H02I 2 0.396033 0.447102 0.339184 11.00000 -1.50000 AFIX 0 C7 1 0.447580 0.384314 0.505610 11.00000 0.09078 0.04855 = 0.04597 -0.02610 -0.03286 0.02348 C027 1 1.013500 0.298944 0.413382 11.00000 0.03640 0.05364 = 0.06384 -0.00805 -0.01318 -0.01503 AFIX 137 H02J 2 1.029315 0.264609 0.429010 11.00000 -1.50000 H02K 2 0.962262 0.307827 0.415803 11.00000 -1.50000 H02L 2 1.039711 0.343871 0.415921 11.00000 -1.50000 AFIX 0 C4 1 0.497411 0.457051 0.452277 11.00000 0.04191 0.04612 = 0.08557 -0.02707 -0.00296 -0.02229 AFIX 13 H4 2 0.517873 0.487061 0.435363 11.00000 -1.20000 AFIX 0 C029 1 0.571547 0.363152 0.367688 11.00000 0.07170 0.02917 = 0.04686 0.01166 0.00685 0.00644 AFIX 137 H02M 2 0.623815 0.362251 0.368405 11.00000 -1.50000 H02N 2 0.553066 0.384349 0.386740 11.00000 -1.50000 H02O 2 0.555893 0.391731 0.350008 11.00000 -1.50000 AFIX 0 C02A 1 0.470979 0.158151 0.489878 11.00000 0.09960 0.05483 = 0.06418 -0.01360 0.05794 -0.02168 AFIX 137 H02P 2 0.460072 0.209153 0.487891 11.00000 -1.50000 H43 2 0.517841 0.152309 0.499588 11.00000 -1.50000 H02R 2 0.434483 0.135079 0.502636 11.00000 -1.50000 AFIX 0 C6 1 0.515557 0.367854 0.492732 11.00000 0.06570 0.04822 = 0.09658 -0.04126 -0.05847 0.02239 AFIX 13 H6 2 0.543395 0.326429 0.500968 11.00000 -1.20000 AFIX 0 C02C 1 1.048568 0.459040 0.332669 11.00000 0.02706 0.10958 = 0.05409 -0.00996 -0.01233 0.00999 AFIX 137 H02S 2 1.062757 0.498591 0.319193 11.00000 -1.50000 H02T 2 1.048330 0.414403 0.320860 11.00000 -1.50000 H02U 2 1.082511 0.455028 0.349768 11.00000 -1.50000 AFIX 0 C02D 1 0.570819 0.251307 0.333845 11.00000 0.10682 0.03326 = 0.03836 0.00783 -0.00395 0.00508 AFIX 137 H02V 2 0.548260 0.204552 0.330932 11.00000 -1.50000 H02W 2 0.622704 0.245353 0.335071 11.00000 -1.50000 H39 2 0.559015 0.282401 0.316399 11.00000 -1.50000 AFIX 0 C16 1 0.967883 0.100207 0.275686 11.00000 0.08007 0.06703 = 0.08468 -0.02921 0.04622 -0.00863 AFIX 137 H16A 2 0.956412 0.091307 0.297389 11.00000 -1.50000 H16B 2 1.005338 0.067094 0.269014 11.00000 -1.50000 H16C 2 0.925098 0.092952 0.263076 11.00000 -1.50000 AFIX 0 C9 1 0.420686 0.347454 0.535119 11.00000 0.17321 0.07214 = 0.04990 -0.00442 -0.03146 0.06322 AFIX 137 H9A 2 0.378286 0.372452 0.542775 11.00000 -1.50000 H9B 2 0.458192 0.348766 0.550854 11.00000 -1.50000 H9C 2 0.408457 0.297674 0.530519 11.00000 -1.50000 AFIX 0 C02G 1 0.237633 0.296544 0.498001 11.00000 0.29461 0.05031 = 0.02555 0.01132 -0.00686 0.00783 AFIX 137 H38 2 0.258084 0.260945 0.512016 11.00000 -1.50000 H35 2 0.186030 0.299723 0.501415 11.00000 -1.50000 H42 2 0.259570 0.343189 0.501945 11.00000 -1.50000 AFIX 0 C02H 1 0.942737 0.352226 0.227820 11.00000 0.07865 0.15404 = 0.04137 0.03107 0.02066 0.05939 AFIX 137 H37 2 0.929565 0.395041 0.239514 11.00000 -1.50000 H34 2 0.899554 0.329558 0.219647 11.00000 -1.50000 H41 2 0.974164 0.365666 0.210719 11.00000 -1.50000 AFIX 0 C02I 1 0.209370 0.209842 0.457220 11.00000 0.18435 0.08510 = 0.11654 0.07086 -0.09263 -0.08671 AFIX 137 H36 2 0.159698 0.216303 0.463720 11.00000 -1.50000 H33 2 0.229627 0.168067 0.467658 11.00000 -1.50000 H40 2 0.211097 0.202546 0.434862 11.00000 -1.50000 AFIX 0 HKLF 4 REM Q1_a.res in Pbca REM R1 = 0.0479 for 7894 Fo > 4sig(Fo) and 0.1107 for all 12935 data REM 831 parameters refined using 0 restraints END WGHT 0.0154 34.2543 REM Highest difference peak 0.941, deepest hole -0.950, 1-sigma level 0.100 Q1 1 0.1677 0.2475 0.4765 11.00000 0.05 0.94 Q2 1 0.2957 0.2845 0.4915 11.00000 0.05 0.71 Q3 1 0.9795 0.2992 0.3104 11.00000 0.05 0.67 Q4 1 0.2276 0.2824 0.5065 11.00000 0.05 0.53 Q5 1 0.2213 0.3052 0.4963 11.00000 0.05 0.52 Q6 1 0.3461 0.0872 0.2766 11.00000 0.05 0.47 Q7 1 1.0628 0.5214 0.3279 11.00000 0.05 0.45 Q8 1 0.6236 0.2798 0.2992 11.00000 0.05 0.44 Q9 1 0.1076 0.3595 0.4436 11.00000 0.05 0.42 Q10 1 0.6759 0.4480 0.4557 11.00000 0.05 0.41 Q11 1 0.1647 0.2020 0.4887 11.00000 0.05 0.40 Q12 1 0.4452 0.3145 0.4584 11.00000 0.05 0.39 Q13 1 0.7716 0.4112 0.4700 11.00000 0.05 0.39 Q14 1 0.8429 0.4387 0.4396 11.00000 0.05 0.39 Q15 1 0.2355 0.0789 0.2923 11.00000 0.05 0.39 Q16 1 0.7208 0.3454 0.3055 11.00000 0.05 0.37 Q17 1 0.4278 0.2669 0.4014 11.00000 0.05 0.37 Q18 1 1.0431 0.5653 0.3116 11.00000 0.05 0.36 Q19 1 0.8933 0.4545 0.3114 11.00000 0.05 0.36 Q20 1 0.2907 0.3841 0.3736 11.00000 0.05 0.35 ; _shelx_res_checksum 13028 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' 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 Sb2 Sb 0.77445(2) 0.45034(2) 0.45517(2) 0.02782(9) Uani 1 1 d . . Sb1 Sb 0.28191(2) 0.12350(2) 0.30306(2) 0.03117(10) Uani 1 1 d . . Cu3 Cu 0.44849(4) 0.35524(4) 0.44152(2) 0.03931(19) Uani 1 1 d . . Cu4 Cu 0.94369(4) 0.28273(4) 0.29825(2) 0.04200(19) Uani 1 1 d . . F6 F 0.29167(17) 0.08229(15) 0.34296(6) 0.0421(8) Uani 1 1 d . . F9 F 0.84288(17) 0.47866(17) 0.42505(7) 0.0507(9) Uani 1 1 d . . F12 F 0.70522(16) 0.42197(17) 0.48492(7) 0.0468(9) Uani 1 1 d . . F1 F 0.19122(17) 0.07978(18) 0.29829(7) 0.0543(9) Uani 1 1 d . . N3 N 0.85382(18) 0.37280(19) 0.33874(8) 0.0139(8) Uani 1 1 d . . F11 F 0.73199(19) 0.54238(17) 0.45335(7) 0.0603(9) Uani 1 1 d . . N2 N 0.43430(19) 0.22151(19) 0.40608(8) 0.0174(9) Uani 1 1 d . . F10 F 0.83483(17) 0.4832(2) 0.48719(7) 0.0604(10) Uani 1 1 d . . N4 N 0.87861(19) 0.27128(18) 0.36075(8) 0.0143(9) Uani 1 1 d . . F7 F 0.71309(17) 0.41931(19) 0.42292(7) 0.0582(10) Uani 1 1 d . . N1 N 0.33312(19) 0.27862(19) 0.40719(8) 0.0176(9) Uani 1 1 d . . F2 F 0.32442(19) 0.0415(2) 0.28495(7) 0.0678(11) Uani 1 1 d . . F8 F 0.81598(18) 0.35830(17) 0.45637(8) 0.0605(10) Uani 1 1 d . . F5 F 0.2374(2) 0.20404(18) 0.32121(8) 0.0702(11) Uani 1 1 d . . F4 F 0.3729(2) 0.1660(2) 0.30867(7) 0.0767(13) Uani 1 1 d . . F3 F 0.2743(2) 0.16527(19) 0.26336(7) 0.0763(12) Uani 1 1 d . . C1 C 0.4025(2) 0.2823(2) 0.41789(10) 0.0184(11) Uani 1 1 d . . C2 C 0.8909(2) 0.3099(2) 0.33410(10) 0.0144(10) Uani 1 1 d . . C00N C 0.9115(3) 0.2011(3) 0.36637(10) 0.0199(11) Uani 1 1 d . . C00O C 0.5108(2) 0.2051(2) 0.41173(10) 0.0183(11) Uani 1 1 d . . C00P C 0.8353(2) 0.3099(2) 0.38142(10) 0.0178(11) Uani 1 1 d . . H00P H 0.8201 0.2945 0.4012 0.021 Uiso 1 1 calc R U C00Q C 0.2802(2) 0.3352(2) 0.41278(10) 0.0179(10) Uani 1 1 d . . C00R C 0.8578(2) 0.4334(2) 0.31701(10) 0.0172(11) Uani 1 1 d . . C00S C 0.5285(2) 0.1593(2) 0.43668(10) 0.0200(11) Uani 1 1 d . . C00T C 0.5623(3) 0.2391(3) 0.39267(11) 0.0230(12) Uani 1 1 d . . C00U C 0.8192(2) 0.3737(3) 0.36757(10) 0.0215(11) Uani 1 1 d . . H00U H 0.7905 0.4109 0.3758 0.026 Uiso 1 1 calc R U C00V C 0.2710(2) 0.3885(2) 0.38980(10) 0.0214(11) Uani 1 1 d . . C00W C 0.8031(2) 0.4405(2) 0.29436(10) 0.0193(11) Uani 1 1 d . . C00X C 0.8681(2) 0.1389(2) 0.36210(10) 0.0202(11) Uani 1 1 d . . C00Y C 0.9165(2) 0.4810(3) 0.31993(10) 0.0210(11) Uani 1 1 d . . C00Z C 0.3227(3) 0.2171(3) 0.38893(11) 0.0242(12) Uani 1 1 d . . H00Z H 0.2797 0.2032 0.3790 0.029 Uiso 1 1 calc R U C010 C 0.8106(3) 0.4980(3) 0.27338(11) 0.0259(12) Uani 1 1 d . . H010 H 0.7755 0.5045 0.2578 0.031 Uiso 1 1 calc R U C011 C 0.3131(3) 0.3882(3) 0.35906(11) 0.0271(12) Uani 1 1 d . . H011 H 0.3402 0.3422 0.3580 0.033 Uiso 1 1 calc R U C012 C 0.4718(2) 0.1231(3) 0.45735(11) 0.0293(12) Uani 1 1 d . . H012 H 0.4240 0.1310 0.4477 0.035 Uiso 1 1 calc R U C013 C 0.7387(2) 0.3891(3) 0.29238(11) 0.0250(12) Uani 1 1 d . . H013 H 0.7377 0.3606 0.3119 0.030 Uiso 1 1 calc R U C014 C 0.2422(2) 0.3353(2) 0.44144(11) 0.0209(11) Uani 1 1 d . . C015 C 0.3864(3) 0.1815(3) 0.38828(11) 0.0247(12) Uani 1 1 d . . H015 H 0.3962 0.1381 0.3778 0.030 Uiso 1 1 calc R U C016 C 0.6540(3) 0.1822(3) 0.42459(11) 0.0303(13) Uani 1 1 d . . H016 H 0.7030 0.1746 0.4290 0.036 Uiso 1 1 calc R U C017 C 0.2226(3) 0.4450(3) 0.39625(11) 0.0287(12) Uani 1 1 d . . H017 H 0.2152 0.4815 0.3814 0.034 Uiso 1 1 calc R U C018 C 0.6021(3) 0.1480(3) 0.44257(11) 0.0277(12) Uani 1 1 d . . H018 H 0.6163 0.1171 0.4588 0.033 Uiso 1 1 calc R U C019 C 0.9736(2) 0.4733(3) 0.34549(12) 0.0264(12) Uani 1 1 d . . H019 H 0.9600 0.4310 0.3583 0.032 Uiso 1 1 calc R U C01A C 0.9207(3) 0.5372(3) 0.29791(11) 0.0265(12) Uani 1 1 d . . H01A H 0.9596 0.5696 0.2987 0.032 Uiso 1 1 calc R U C01B C 0.8683(3) 0.5458(3) 0.27494(11) 0.0298(13) Uani 1 1 d . . H01B H 0.8720 0.5838 0.2605 0.036 Uiso 1 1 calc R U C01C C 0.1948(3) 0.3936(3) 0.44665(12) 0.0297(13) Uani 1 1 d . . H01C H 0.1689 0.3963 0.4654 0.036 Uiso 1 1 calc R U C01D C 0.9849(3) 0.1990(3) 0.37507(11) 0.0291(13) Uani 1 1 d . . C01E C 0.6349(3) 0.2272(3) 0.40032(12) 0.0311(13) Uani 1 1 d . . H01E H 0.6712 0.2502 0.3887 0.037 Uiso 1 1 calc R U C01F C 0.5429(3) 0.2858(3) 0.36438(11) 0.0318(13) Uani 1 1 d . . H01F H 0.4896 0.2884 0.3631 0.038 Uiso 1 1 calc R U C01G C 0.6666(2) 0.4299(3) 0.29008(12) 0.0341(14) Uani 1 1 d . . H01D H 0.6650 0.4567 0.2707 0.051 Uiso 1 1 calc R U H01G H 0.6623 0.4631 0.3075 0.051 Uiso 1 1 calc R U H01H H 0.6271 0.3956 0.2906 0.051 Uiso 1 1 calc R U C01H C 0.1859(3) 0.4471(3) 0.42432(12) 0.0334(13) Uani 1 1 d . . H01I H 0.1542 0.4855 0.4283 0.040 Uiso 1 1 calc R U C01I C 0.2517(3) 0.2749(3) 0.46550(11) 0.0314(13) Uani 1 1 d . . H01J H 0.3030 0.2605 0.4646 0.038 Uiso 1 1 calc R U C01J C 0.7895(3) 0.1442(3) 0.35137(12) 0.0293(13) Uani 1 1 d . . H01K H 0.7687 0.1884 0.3608 0.035 Uiso 1 1 calc R U C01K C 0.4835(3) 0.0412(3) 0.46032(12) 0.0398(14) Uani 1 1 d . . H01L H 0.5279 0.0320 0.4716 0.060 Uiso 1 1 calc R U H01M H 0.4865 0.0199 0.4397 0.060 Uiso 1 1 calc R U H01N H 0.4433 0.0200 0.4715 0.060 Uiso 1 1 calc R U C01L C 0.9017(3) 0.0720(3) 0.36695(12) 0.0375(14) Uani 1 1 d . . H01O H 0.8745 0.0294 0.3651 0.045 Uiso 1 1 calc R U C01M C 1.0280(3) 0.2682(3) 0.38090(13) 0.0380(15) Uani 1 1 d . . H01P H 1.0116 0.3046 0.3656 0.046 Uiso 1 1 calc R U C3 C 0.4283(3) 0.4727(3) 0.46416(13) 0.0379(15) Uani 1 1 d . . C10 C 0.9821(3) 0.2992(4) 0.24927(13) 0.0489(17) Uani 1 1 d . . C14 C 0.9941(3) 0.1771(3) 0.27191(13) 0.0429(16) Uani 1 1 d . . C01Q C 0.2633(3) 0.3915(3) 0.33046(11) 0.0358(14) Uani 1 1 d . . H53 H 0.2345 0.4351 0.3313 0.054 Uiso 1 1 calc R U H01R H 0.2317 0.3497 0.3304 0.054 Uiso 1 1 calc R U H01S H 0.2922 0.3917 0.3116 0.054 Uiso 1 1 calc R U C01R C 1.0150(3) 0.1299(3) 0.37847(13) 0.0429(16) Uani 1 1 d . . H01T H 1.0641 0.1256 0.3836 0.052 Uiso 1 1 calc R U C01S C 0.7473(3) 0.3356(3) 0.26530(13) 0.0430(15) Uani 1 1 d . . H01U H 0.7923 0.3096 0.2676 0.065 Uiso 1 1 calc R U H01V H 0.7474 0.3618 0.2457 0.065 Uiso 1 1 calc R U H01W H 0.7074 0.3016 0.2655 0.065 Uiso 1 1 calc R U C12 C 1.0821(3) 0.2694(4) 0.28376(13) 0.0496(17) Uani 1 1 d . . H12 H 1.1243 0.2835 0.2942 0.060 Uiso 1 1 calc R U C01U C 0.7846(3) 0.1525(3) 0.31556(12) 0.0404(14) Uani 1 1 d . . H49 H 0.8032 0.1093 0.3057 0.061 Uiso 1 1 calc R U H46 H 0.8130 0.1939 0.3090 0.061 Uiso 1 1 calc R U H52 H 0.7347 0.1595 0.3095 0.061 Uiso 1 1 calc R U C01V C 0.7431(3) 0.0799(3) 0.36203(13) 0.0434(16) Uani 1 1 d . . H48 H 0.7489 0.0730 0.3843 0.065 Uiso 1 1 calc R U H45 H 0.7584 0.0366 0.3512 0.065 Uiso 1 1 calc R U H51 H 0.6928 0.0895 0.3574 0.065 Uiso 1 1 calc R U C8 C 0.4048(3) 0.4364(3) 0.49077(13) 0.0472(16) Uani 1 1 d . . H8 H 0.3591 0.4471 0.4990 0.057 Uiso 1 1 calc R U C13 C 1.0570(3) 0.1997(4) 0.28682(13) 0.0487(17) Uani 1 1 d . . H13 H 1.0827 0.1668 0.2992 0.058 Uiso 1 1 calc R U C01Y C 1.1099(3) 0.2577(3) 0.37610(13) 0.0529(18) Uani 1 1 d . . H47 H 1.1291 0.2282 0.3928 0.079 Uiso 1 1 calc R U H44 H 1.1336 0.3044 0.3762 0.079 Uiso 1 1 calc R U H50 H 1.1184 0.2340 0.3563 0.079 Uiso 1 1 calc R U C15 C 0.9578(3) 0.2278(4) 0.25275(13) 0.0498(18) Uani 1 1 d . . H15 H 0.9144 0.2121 0.2411 0.060 Uiso 1 1 calc R U C11 C 1.0451(3) 0.3195(4) 0.26510(13) 0.0479(17) Uani 1 1 d . . H11 H 1.0607 0.3707 0.2649 0.057 Uiso 1 1 calc R U C021 C 0.3811(3) 0.5291(3) 0.44912(12) 0.0481(17) Uani 1 1 d . . H02A H 0.3639 0.5625 0.4649 0.072 Uiso 1 1 calc R U H02B H 0.3402 0.5058 0.4392 0.072 Uiso 1 1 calc R U H02C H 0.4087 0.5553 0.4336 0.072 Uiso 1 1 calc R U C022 C 0.9739(3) 0.5392(3) 0.36697(13) 0.0494(17) Uani 1 1 d . . H02D H 0.9264 0.5454 0.3761 0.074 Uiso 1 1 calc R U H02E H 0.9864 0.5819 0.3551 0.074 Uiso 1 1 calc R U H02F H 1.0091 0.5321 0.3834 0.074 Uiso 1 1 calc R U C023 C 0.9742(3) 0.0676(3) 0.37444(15) 0.0518(18) Uani 1 1 d . . H023 H 0.9960 0.0221 0.3768 0.062 Uiso 1 1 calc R U C5 C 0.5400(4) 0.4040(4) 0.4666(2) 0.072(2) Uani 1 1 d . . H5 H 0.5898 0.3955 0.4590 0.087 Uiso 1 1 calc R U C025 C 0.3682(3) 0.4499(3) 0.35826(13) 0.0514(17) Uani 1 1 d . . H02G H 0.4002 0.4459 0.3760 0.077 Uiso 1 1 calc R U H02H H 0.3431 0.4958 0.3591 0.077 Uiso 1 1 calc R U H02I H 0.3960 0.4471 0.3392 0.077 Uiso 1 1 calc R U C7 C 0.4476(4) 0.3843(3) 0.50561(15) 0.062(2) Uani 1 1 d . . C027 C 1.0135(3) 0.2989(3) 0.41338(14) 0.0513(17) Uani 1 1 d . . H02J H 1.0293 0.2646 0.4290 0.077 Uiso 1 1 calc R U H02K H 0.9623 0.3078 0.4158 0.077 Uiso 1 1 calc R U H02L H 1.0397 0.3439 0.4159 0.077 Uiso 1 1 calc R U C4 C 0.4974(3) 0.4571(4) 0.45228(16) 0.0579(19) Uani 1 1 d . . H4 H 0.5179 0.4871 0.4354 0.069 Uiso 1 1 calc R U C029 C 0.5715(3) 0.3632(3) 0.36769(13) 0.0492(17) Uani 1 1 d . . H02M H 0.6238 0.3623 0.3684 0.074 Uiso 1 1 calc R U H02N H 0.5531 0.3843 0.3867 0.074 Uiso 1 1 calc R U H02O H 0.5559 0.3917 0.3500 0.074 Uiso 1 1 calc R U C02A C 0.4710(4) 0.1582(3) 0.48988(14) 0.073(2) Uani 1 1 d . . H02P H 0.4601 0.2092 0.4879 0.109 Uiso 1 1 calc R U H43 H 0.5178 0.1523 0.4996 0.109 Uiso 1 1 calc R U H02R H 0.4345 0.1351 0.5026 0.109 Uiso 1 1 calc R U C6 C 0.5156(4) 0.3679(4) 0.4927(2) 0.070(2) Uani 1 1 d . . H6 H 0.5434 0.3264 0.5010 0.084 Uiso 1 1 calc R U C02C C 1.0486(3) 0.4590(4) 0.33267(14) 0.064(2) Uani 1 1 d . . H02S H 1.0628 0.4986 0.3192 0.095 Uiso 1 1 calc R U H02T H 1.0483 0.4144 0.3209 0.095 Uiso 1 1 calc R U H02U H 1.0825 0.4550 0.3498 0.095 Uiso 1 1 calc R U C02D C 0.5708(4) 0.2513(3) 0.33385(13) 0.0595(19) Uani 1 1 d . . H02V H 0.5483 0.2046 0.3309 0.089 Uiso 1 1 calc R U H02W H 0.6227 0.2454 0.3351 0.089 Uiso 1 1 calc R U H39 H 0.5590 0.2824 0.3164 0.089 Uiso 1 1 calc R U C16 C 0.9679(4) 0.1002(4) 0.27569(16) 0.077(2) Uani 1 1 d . . H16A H 0.9564 0.0913 0.2974 0.116 Uiso 1 1 calc R U H16B H 1.0053 0.0671 0.2690 0.116 Uiso 1 1 calc R U H16C H 0.9251 0.0930 0.2631 0.116 Uiso 1 1 calc R U C9 C 0.4207(5) 0.3475(4) 0.53512(15) 0.098(3) Uani 1 1 d . . H9A H 0.3783 0.3725 0.5428 0.148 Uiso 1 1 calc R U H9B H 0.4582 0.3488 0.5509 0.148 Uiso 1 1 calc R U H9C H 0.4085 0.2977 0.5305 0.148 Uiso 1 1 calc R U C02G C 0.2376(6) 0.2965(4) 0.49800(13) 0.123(4) Uani 1 1 d . . H38 H 0.2581 0.2609 0.5120 0.185 Uiso 1 1 calc R U H35 H 0.1860 0.2997 0.5014 0.185 Uiso 1 1 calc R U H42 H 0.2596 0.3432 0.5019 0.185 Uiso 1 1 calc R U C02H C 0.9427(4) 0.3522(4) 0.22782(14) 0.091(3) Uani 1 1 d . . H37 H 0.9296 0.3950 0.2395 0.137 Uiso 1 1 calc R U H34 H 0.8996 0.3296 0.2196 0.137 Uiso 1 1 calc R U H41 H 0.9742 0.3657 0.2107 0.137 Uiso 1 1 calc R U C02I C 0.2094(5) 0.2098(4) 0.45722(19) 0.129(4) Uani 1 1 d . . H36 H 0.1597 0.2163 0.4637 0.193 Uiso 1 1 calc R U H33 H 0.2296 0.1681 0.4677 0.193 Uiso 1 1 calc R U H40 H 0.2111 0.2025 0.4349 0.193 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 Sb2 0.02577(19) 0.0340(2) 0.02371(17) -0.00245(16) 0.00165(17) -0.00218(18) Sb1 0.0455(2) 0.0282(2) 0.01977(17) 0.00042(15) -0.00366(18) -0.00297(19) Cu3 0.0318(4) 0.0340(4) 0.0521(4) -0.0200(3) -0.0072(4) -0.0083(3) Cu4 0.0509(5) 0.0457(5) 0.0294(4) -0.0005(3) 0.0193(4) 0.0147(4) F6 0.067(2) 0.0344(18) 0.0252(15) 0.0057(13) -0.0104(16) -0.0134(16) F9 0.053(2) 0.058(2) 0.0408(19) -0.0124(16) 0.0221(17) -0.0216(18) F12 0.040(2) 0.062(2) 0.0380(18) 0.0054(16) 0.0161(15) -0.0046(17) F1 0.048(2) 0.065(2) 0.050(2) -0.0105(18) -0.0104(17) -0.0099(18) N3 0.015(2) 0.014(2) 0.0124(19) 0.0003(17) -0.0011(16) -0.0006(18) F11 0.076(2) 0.045(2) 0.060(2) 0.0055(18) 0.016(2) 0.0192(19) N2 0.011(2) 0.017(2) 0.025(2) -0.0020(18) -0.0007(18) 0.0003(18) F10 0.049(2) 0.094(3) 0.0382(19) -0.0194(19) -0.0068(17) -0.010(2) N4 0.013(2) 0.011(2) 0.019(2) 0.0016(17) -0.0014(17) 0.0008(17) F7 0.040(2) 0.095(3) 0.0392(18) -0.0126(18) -0.0068(17) -0.017(2) N1 0.014(2) 0.018(2) 0.021(2) -0.0016(18) -0.0031(18) 0.0018(18) F2 0.071(3) 0.085(3) 0.047(2) -0.032(2) -0.0143(19) 0.036(2) F8 0.065(2) 0.045(2) 0.071(2) 0.0025(18) 0.014(2) 0.0175(18) F5 0.101(3) 0.044(2) 0.065(2) -0.0260(19) -0.027(2) 0.030(2) F4 0.075(3) 0.114(3) 0.041(2) 0.010(2) -0.0014(19) -0.059(2) F3 0.122(3) 0.073(3) 0.0336(19) 0.0214(18) -0.018(2) -0.016(3) C1 0.013(3) 0.024(3) 0.019(3) 0.003(2) 0.000(2) 0.000(2) C2 0.015(3) 0.010(3) 0.018(2) 0.000(2) -0.004(2) -0.002(2) C00N 0.023(3) 0.020(3) 0.017(3) 0.004(2) 0.000(2) 0.001(2) C00O 0.014(3) 0.018(3) 0.024(3) -0.005(2) -0.002(2) 0.000(2) C00P 0.017(3) 0.021(3) 0.015(2) -0.001(2) 0.004(2) -0.003(2) C00Q 0.010(2) 0.016(3) 0.027(3) -0.003(2) -0.002(2) -0.003(2) C00R 0.021(3) 0.011(3) 0.020(3) -0.002(2) 0.005(2) 0.004(2) C00S 0.019(3) 0.021(3) 0.020(3) -0.001(2) 0.000(2) 0.002(2) C00T 0.024(3) 0.020(3) 0.025(3) -0.001(2) 0.001(2) 0.004(2) C00U 0.025(3) 0.021(3) 0.018(3) -0.004(2) 0.001(2) -0.001(2) C00V 0.017(3) 0.026(3) 0.022(2) 0.002(2) -0.006(2) 0.000(2) C00W 0.023(3) 0.016(3) 0.018(3) 0.001(2) 0.002(2) -0.001(2) C00X 0.020(3) 0.017(3) 0.024(3) 0.003(2) 0.000(2) 0.000(2) C00Y 0.020(3) 0.022(3) 0.021(3) -0.002(2) 0.002(2) 0.001(2) C00Z 0.018(3) 0.030(3) 0.026(3) -0.009(2) -0.011(2) 0.002(2) C010 0.027(3) 0.026(3) 0.024(3) 0.006(2) -0.005(2) 0.001(2) C011 0.022(3) 0.032(3) 0.027(3) 0.008(2) 0.000(2) 0.005(2) C012 0.016(3) 0.039(3) 0.033(3) 0.012(3) 0.001(2) 0.004(2) C013 0.026(3) 0.022(3) 0.028(3) 0.004(2) -0.007(2) -0.005(2) C014 0.018(3) 0.021(3) 0.024(3) -0.002(2) -0.002(2) 0.000(2) C015 0.023(3) 0.022(3) 0.030(3) -0.009(2) -0.010(2) 0.002(2) C016 0.011(3) 0.039(3) 0.041(3) 0.004(3) -0.002(3) 0.003(3) C017 0.025(3) 0.022(3) 0.039(3) 0.008(2) 0.001(3) 0.007(3) C018 0.022(3) 0.036(3) 0.025(3) 0.005(2) -0.004(2) 0.002(3) C019 0.020(3) 0.022(3) 0.037(3) 0.004(2) -0.006(2) -0.006(2) C01A 0.022(3) 0.025(3) 0.032(3) 0.006(2) 0.002(2) -0.008(2) C01B 0.036(3) 0.026(3) 0.028(3) 0.011(2) 0.006(3) -0.001(3) C01C 0.027(3) 0.030(3) 0.032(3) 0.000(2) 0.010(2) 0.006(2) C01D 0.022(3) 0.032(3) 0.033(3) 0.011(3) -0.004(2) 0.001(3) C01E 0.017(3) 0.038(3) 0.038(3) 0.008(3) 0.005(2) -0.001(3) C01F 0.027(3) 0.035(3) 0.033(3) 0.011(3) 0.008(3) 0.003(3) C01G 0.022(3) 0.040(4) 0.040(3) 0.001(3) -0.002(3) -0.002(3) C01H 0.028(3) 0.026(3) 0.047(3) -0.001(3) 0.004(3) 0.011(3) C01I 0.029(3) 0.039(3) 0.026(3) 0.003(2) 0.006(2) 0.007(3) C01J 0.024(3) 0.021(3) 0.043(3) -0.004(2) 0.003(3) -0.002(2) C01K 0.042(4) 0.043(4) 0.034(3) 0.007(3) 0.006(3) -0.008(3) C01L 0.041(4) 0.024(3) 0.047(4) 0.003(3) 0.003(3) 0.003(3) C01M 0.025(3) 0.040(4) 0.049(4) 0.019(3) -0.014(3) -0.007(3) C3 0.048(4) 0.029(3) 0.036(3) -0.020(3) -0.016(3) -0.005(3) C10 0.043(4) 0.082(5) 0.022(3) 0.001(4) 0.014(3) 0.021(4) C14 0.032(4) 0.059(4) 0.038(4) -0.017(3) 0.024(3) -0.004(3) C01Q 0.046(4) 0.036(3) 0.026(3) -0.003(2) 0.004(3) -0.002(3) C01R 0.023(3) 0.047(4) 0.059(4) 0.016(3) -0.008(3) 0.013(3) C01S 0.038(4) 0.037(4) 0.054(4) -0.011(3) -0.007(3) -0.004(3) C12 0.030(4) 0.090(6) 0.029(3) -0.004(3) 0.000(3) -0.007(4) C01U 0.037(4) 0.035(3) 0.049(3) 0.003(3) -0.011(3) -0.009(3) C01V 0.041(4) 0.037(4) 0.052(4) -0.002(3) 0.014(3) -0.015(3) C8 0.066(4) 0.039(4) 0.037(4) -0.013(3) -0.006(3) 0.017(3) C13 0.034(4) 0.072(5) 0.040(4) 0.007(3) 0.012(3) 0.013(4) C01Y 0.028(4) 0.080(5) 0.051(4) 0.016(4) -0.007(3) -0.012(3) C15 0.023(4) 0.104(6) 0.021(3) -0.031(4) 0.005(3) 0.008(4) C11 0.051(4) 0.062(4) 0.031(3) -0.004(3) 0.024(3) -0.006(4) C021 0.078(5) 0.035(4) 0.032(3) -0.007(3) 0.004(3) -0.004(3) C022 0.048(4) 0.056(4) 0.044(4) -0.012(3) -0.020(3) 0.005(3) C023 0.049(4) 0.027(4) 0.079(5) 0.011(3) -0.004(4) 0.016(3) C5 0.039(4) 0.059(5) 0.119(7) -0.052(5) -0.023(5) -0.011(4) C025 0.039(4) 0.076(5) 0.039(4) 0.008(3) 0.009(3) -0.018(4) C7 0.091(6) 0.049(4) 0.046(4) -0.026(4) -0.033(4) 0.023(4) C027 0.036(4) 0.054(4) 0.064(4) -0.008(3) -0.013(3) -0.015(3) C4 0.042(4) 0.046(4) 0.086(5) -0.027(4) -0.003(4) -0.022(4) C029 0.072(5) 0.029(4) 0.047(4) 0.012(3) 0.007(3) 0.006(3) C02A 0.100(6) 0.055(4) 0.064(5) -0.014(4) 0.058(4) -0.022(4) C6 0.066(6) 0.048(5) 0.097(6) -0.041(5) -0.058(5) 0.022(4) C02C 0.027(4) 0.110(6) 0.054(4) -0.010(4) -0.012(3) 0.010(4) C02D 0.107(6) 0.033(4) 0.038(4) 0.008(3) -0.004(4) 0.005(4) C16 0.080(6) 0.067(5) 0.085(6) -0.029(4) 0.046(4) -0.009(4) C9 0.173(9) 0.072(5) 0.050(5) -0.004(4) -0.031(5) 0.063(6) C02G 0.295(13) 0.050(5) 0.026(4) 0.011(3) -0.007(6) 0.008(6) C02H 0.079(6) 0.154(8) 0.041(4) 0.031(5) 0.021(4) 0.059(6) C02I 0.184(9) 0.085(6) 0.117(7) 0.071(5) -0.093(7) -0.087(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 '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 F8 Sb2 F10 91.72(16) F8 Sb2 F11 179.08(16) F10 Sb2 F11 89.19(16) F8 Sb2 F7 89.48(16) F10 Sb2 F7 178.80(16) F11 Sb2 F7 89.62(15) F8 Sb2 F12 90.44(14) F10 Sb2 F12 90.02(14) F11 Sb2 F12 89.75(14) F7 Sb2 F12 90.10(13) F8 Sb2 F9 89.73(14) F10 Sb2 F9 90.60(14) F11 Sb2 F9 90.07(14) F7 Sb2 F9 89.27(13) F12 Sb2 F9 179.35(14) F5 Sb1 F3 90.92(16) F5 Sb1 F4 90.50(18) F3 Sb1 F4 90.65(16) F5 Sb1 F1 89.66(16) F3 Sb1 F1 90.63(16) F4 Sb1 F1 178.70(15) F5 Sb1 F2 178.60(17) F3 Sb1 F2 89.37(16) F4 Sb1 F2 90.86(17) F1 Sb1 F2 88.97(15) F5 Sb1 F6 89.25(14) F3 Sb1 F6 178.76(16) F4 Sb1 F6 88.12(14) F1 Sb1 F6 90.60(13) F2 Sb1 F6 90.48(14) C1 Cu3 C4 159.2(2) C1 Cu3 C5 154.3(2) C4 Cu3 C5 37.6(2) C1 Cu3 C3 142.18(19) C4 Cu3 C3 35.4(2) C5 Cu3 C3 63.5(2) C1 Cu3 C6 138.7(2) C4 Cu3 C6 61.6(3) C5 Cu3 C6 33.0(2) C3 Cu3 C6 69.1(2) C2 Cu4 C15 154.1(2) C2 Cu4 C10 153.1(2) C15 Cu4 C10 36.7(2) C2 Cu4 C14 141.84(19) C15 Cu4 C14 35.0(2) C10 Cu4 C14 63.5(2) C2 Cu4 C11 142.6(2) C15 Cu4 C11 61.7(2) C10 Cu4 C11 34.4(2) C14 Cu4 C11 70.2(2) C2 N3 C00U 111.7(4) C2 N3 C00R 122.4(3) C00U N3 C00R 125.5(4) C1 N2 C015 111.6(4) C1 N2 C00O 121.6(4) C015 N2 C00O 126.8(4) C2 N4 C00P 111.1(4) C2 N4 C00N 122.3(4) C00P N4 C00N 126.4(4) C1 N1 C00Z 111.1(4) C1 N1 C00Q 122.9(4) C00Z N1 C00Q 125.9(4) N2 C1 N1 103.9(4) N2 C1 Cu3 126.3(3) N1 C1 Cu3 129.7(3) N4 C2 N3 103.9(4) N4 C2 Cu4 128.9(3) N3 C2 Cu4 127.2(3) C01D C00N C00X 124.0(4) C01D C00N N4 118.2(4) C00X C00N N4 117.8(4) C00S C00O C00T 123.7(4) C00S C00O N2 118.4(4) C00T C00O N2 117.8(4) C00U C00P N4 107.1(4) C00U C00P H00P 126.4 N4 C00P H00P 126.4 C00V C00Q C014 123.2(4) C00V C00Q N1 118.1(4) C014 C00Q N1 118.6(4) C00Y C00R C00W 124.0(4) C00Y C00R N3 117.6(4) C00W C00R N3 118.4(4) C018 C00S C00O 117.0(4) C018 C00S C012 119.9(4) C00O C00S C012 123.1(4) C01E C00T C00O 116.4(4) C01E C00T C01F 120.0(4) C00O C00T C01F 123.6(4) C00P C00U N3 106.1(4) C00P C00U H00U 126.9 N3 C00U H00U 126.9 C017 C00V C00Q 117.5(4) C017 C00V C011 119.8(4) C00Q C00V C011 122.7(4) C010 C00W C00R 116.2(4) C010 C00W C013 121.0(4) C00R C00W C013 122.8(4) C01L C00X C00N 116.5(4) C01L C00X C01J 121.7(4) C00N C00X C01J 121.7(4) C00R C00Y C01A 116.4(4) C00R C00Y C019 122.7(4) C01A C00Y C019 120.8(4) C015 C00Z N1 106.7(4) C015 C00Z H00Z 126.6 N1 C00Z H00Z 126.6 C01B C010 C00W 121.9(5) C01B C010 H010 119.0 C00W C010 H010 119.0 C025 C011 C00V 110.8(4) C025 C011 C01Q 110.7(4) C00V C011 C01Q 112.4(4) C025 C011 H011 107.6 C00V C011 H011 107.6 C01Q C011 H011 107.6 C00S C012 C01K 112.6(4) C00S C012 C02A 110.4(4) C01K C012 C02A 110.0(4) C00S C012 H012 107.9 C01K C012 H012 107.9 C02A C012 H012 107.9 C00W C013 C01S 111.3(4) C00W C013 C01G 112.1(4) C01S C013 C01G 111.0(4) C00W C013 H013 107.4 C01S C013 H013 107.4 C01G C013 H013 107.4 C01C C014 C00Q 116.6(4) C01C C014 C01I 121.5(4) C00Q C014 C01I 121.8(4) C00Z C015 N2 106.7(4) C00Z C015 H015 126.6 N2 C015 H015 126.6 C01E C016 C018 121.2(5) C01E C016 H016 119.4 C018 C016 H016 119.4 C01H C017 C00V 120.4(5) C01H C017 H017 119.8 C00V C017 H017 119.8 C016 C018 C00S 120.4(5) C016 C018 H018 119.8 C00S C018 H018 119.8 C02C C019 C022 110.7(4) C02C C019 C00Y 112.9(4) C022 C019 C00Y 111.1(4) C02C C019 H019 107.3 C022 C019 H019 107.3 C00Y C019 H019 107.3 C01B C01A C00Y 121.5(4) C01B C01A H01A 119.3 C00Y C01A H01A 119.3 C010 C01B C01A 119.9(5) C010 C01B H01B 120.1 C01A C01B H01B 120.1 C01H C01C C014 120.7(5) C01H C01C H01C 119.7 C014 C01C H01C 119.7 C01R C01D C00N 115.9(5) C01R C01D C01M 122.5(5) C00N C01D C01M 121.6(4) C016 C01E C00T 121.2(5) C016 C01E H01E 119.4 C00T C01E H01E 119.4 C00T C01F C029 111.8(4) C00T C01F C02D 111.0(4) C029 C01F C02D 110.3(4) C00T C01F H01F 107.8 C029 C01F H01F 107.8 C02D C01F H01F 107.8 C013 C01G H01D 109.5 C013 C01G H01G 109.5 H01D C01G H01G 109.5 C013 C01G H01H 109.5 H01D C01G H01H 109.5 H01G C01G H01H 109.5 C017 C01H C01C 121.5(5) C017 C01H H01I 119.2 C01C C01H H01I 119.2 C02G C01I C02I 110.8(6) C02G C01I C014 114.8(5) C02I C01I C014 111.8(4) C02G C01I H01J 106.3 C02I C01I H01J 106.3 C014 C01I H01J 106.3 C00X C01J C01V 113.1(4) C00X C01J C01U 111.1(4) C01V C01J C01U 109.9(4) C00X C01J H01K 107.5 C01V C01J H01K 107.5 C01U C01J H01K 107.5 C012 C01K H01L 109.5 C012 C01K H01M 109.5 H01L C01K H01M 109.5 C012 C01K H01N 109.5 H01L C01K H01N 109.5 H01M C01K H01N 109.5 C023 C01L C00X 121.2(5) C023 C01L H01O 119.4 C00X C01L H01O 119.4 C027 C01M C01D 111.6(4) C027 C01M C01Y 110.0(4) C01D C01M C01Y 112.7(5) C027 C01M H01P 107.4 C01D C01M H01P 107.4 C01Y C01M H01P 107.4 C8 C3 C4 118.7(6) C8 C3 C021 120.3(5) C4 C3 C021 121.0(6) C8 C3 Cu3 86.7(3) C4 C3 Cu3 61.8(3) C021 C3 Cu3 122.9(3) C11 C10 C15 117.9(6) C11 C10 C02H 121.0(7) C15 C10 C02H 121.0(7) C11 C10 Cu4 81.2(3) C15 C10 Cu4 70.7(3) C02H C10 Cu4 120.0(4) C13 C14 C15 117.7(6) C13 C14 C16 120.1(6) C15 C14 C16 122.2(6) C13 C14 Cu4 82.3(4) C15 C14 Cu4 63.7(3) C16 C14 Cu4 125.5(4) C011 C01Q H53 109.5 C011 C01Q H01R 109.5 H53 C01Q H01R 109.5 C011 C01Q H01S 109.5 H53 C01Q H01S 109.5 H01R C01Q H01S 109.5 C023 C01R C01D 121.8(5) C023 C01R H01T 119.1 C01D C01R H01T 119.1 C013 C01S H01U 109.5 C013 C01S H01V 109.5 H01U C01S H01V 109.5 C013 C01S H01W 109.5 H01U C01S H01W 109.5 H01V C01S H01W 109.5 C13 C12 C11 120.5(6) C13 C12 H12 119.8 C11 C12 H12 119.8 C01J C01U H49 109.5 C01J C01U H46 109.5 H49 C01U H46 109.5 C01J C01U H52 109.5 H49 C01U H52 109.5 H46 C01U H52 109.5 C01J C01V H48 109.5 C01J C01V H45 109.5 H48 C01V H45 109.5 C01J C01V H51 109.5 H48 C01V H51 109.5 H45 C01V H51 109.5 C3 C8 C7 121.9(6) C3 C8 H8 119.1 C7 C8 H8 119.1 C12 C13 C14 121.4(6) C12 C13 H13 119.3 C14 C13 H13 119.3 C01M C01Y H47 109.5 C01M C01Y H44 109.5 H47 C01Y H44 109.5 C01M C01Y H50 109.5 H47 C01Y H50 109.5 H44 C01Y H50 109.5 C10 C15 C14 122.2(6) C10 C15 Cu4 72.5(3) C14 C15 Cu4 81.3(3) C10 C15 H15 118.9 C14 C15 H15 118.9 Cu4 C15 H15 118.9 C10 C11 C12 120.4(6) C10 C11 Cu4 64.4(3) C12 C11 Cu4 82.0(3) C10 C11 H11 119.7 C12 C11 H11 119.7 Cu4 C11 H11 119.7 C3 C021 H02A 109.5 C3 C021 H02B 109.5 H02A C021 H02B 109.5 C3 C021 H02C 109.5 H02A C021 H02C 109.5 H02B C021 H02C 109.5 C019 C022 H02D 109.5 C019 C022 H02E 109.5 H02D C022 H02E 109.5 C019 C022 H02F 109.5 H02D C022 H02F 109.5 H02E C022 H02F 109.5 C01L C023 C01R 120.5(5) C01L C023 H023 119.7 C01R C023 H023 119.7 C6 C5 C4 120.6(7) C6 C5 Cu3 86.9(4) C4 C5 Cu3 68.9(4) C6 C5 H5 119.6 C4 C5 H5 119.6 Cu3 C5 H5 119.6 C011 C025 H02G 109.5 C011 C025 H02H 109.5 H02G C025 H02H 109.5 C011 C025 H02I 109.5 H02G C025 H02I 109.5 H02H C025 H02I 109.5 C8 C7 C6 118.4(7) C8 C7 C9 120.1(7) C6 C7 C9 121.5(7) C01M C027 H02J 109.5 C01M C027 H02K 109.5 H02J C027 H02K 109.5 C01M C027 H02L 109.5 H02J C027 H02L 109.5 H02K C027 H02L 109.5 C5 C4 C3 119.9(7) C5 C4 Cu3 73.5(4) C3 C4 Cu3 82.8(3) C5 C4 H4 119.9 C3 C4 H4 119.9 Cu3 C4 H4 119.9 C01F C029 H02M 109.5 C01F C029 H02N 109.5 H02M C029 H02N 109.5 C01F C029 H02O 109.5 H02M C029 H02O 109.5 H02N C029 H02O 109.5 C012 C02A H02P 109.5 C012 C02A H43 109.5 H02P C02A H43 109.5 C012 C02A H02R 109.5 H02P C02A H02R 109.5 H43 C02A H02R 109.5 C5 C6 C7 120.4(7) C5 C6 Cu3 60.1(4) C7 C6 Cu3 85.5(4) C5 C6 H6 119.6 C7 C6 H6 119.6 Cu3 C6 H6 119.6 C019 C02C H02S 109.5 C019 C02C H02T 109.5 H02S C02C H02T 109.5 C019 C02C H02U 109.5 H02S C02C H02U 109.5 H02T C02C H02U 109.5 C01F C02D H02V 109.5 C01F C02D H02W 109.5 H02V C02D H02W 109.5 C01F C02D H39 109.5 H02V C02D H39 109.5 H02W C02D H39 109.5 C14 C16 H16A 109.5 C14 C16 H16B 109.5 H16A C16 H16B 109.5 C14 C16 H16C 109.5 H16A C16 H16C 109.5 H16B C16 H16C 109.5 C7 C9 H9A 109.5 C7 C9 H9B 109.5 H9A C9 H9B 109.5 C7 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C01I C02G H38 109.5 C01I C02G H35 109.5 H38 C02G H35 109.5 C01I C02G H42 109.5 H38 C02G H42 109.5 H35 C02G H42 109.5 C10 C02H H37 109.5 C10 C02H H34 109.5 H37 C02H H34 109.5 C10 C02H H41 109.5 H37 C02H H41 109.5 H34 C02H H41 109.5 C01I C02I H36 109.5 C01I C02I H33 109.5 H36 C02I H33 109.5 C01I C02I H40 109.5 H36 C02I H40 109.5 H33 C02I H40 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Sb2 F8 1.852(3) Sb2 F10 1.856(3) Sb2 F11 1.860(3) Sb2 F7 1.863(3) Sb2 F12 1.867(3) Sb2 F9 1.867(3) Sb1 F5 1.855(3) Sb1 F3 1.858(3) Sb1 F4 1.858(3) Sb1 F1 1.859(3) Sb1 F2 1.860(3) Sb1 F6 1.865(3) Cu3 C1 1.873(5) Cu3 C4 2.121(6) Cu3 C5 2.180(6) Cu3 C3 2.388(5) Cu3 C6 2.511(6) Cu4 C2 1.873(4) Cu4 C15 2.195(5) Cu4 C10 2.218(6) Cu4 C14 2.421(6) Cu4 C11 2.430(5) N3 C2 1.354(5) N3 C00U 1.381(5) N3 C00R 1.446(5) N2 C1 1.354(5) N2 C015 1.373(5) N2 C00O 1.456(5) N4 C2 1.354(5) N4 C00P 1.380(5) N4 C00N 1.441(5) N1 C1 1.355(5) N1 C00Z 1.382(5) N1 C00Q 1.442(5) C00N C01D 1.397(6) C00N C00X 1.404(6) C00O C00S 1.392(6) C00O C00T 1.392(6) C00P C00U 1.342(6) C00P H00P 0.9300 C00Q C00V 1.392(6) C00Q C014 1.403(6) C00R C00Y 1.393(6) C00R C00W 1.397(6) C00S C018 1.389(6) C00S C012 1.515(6) C00T C01E 1.389(6) C00T C01F 1.518(6) C00U H00U 0.9300 C00V C017 1.391(6) C00V C011 1.518(6) C00W C010 1.388(6) C00W C013 1.514(6) C00X C01L 1.387(6) C00X C01J 1.516(6) C00Y C01A 1.394(6) C00Y C019 1.515(6) C00Z C015 1.339(6) C00Z H00Z 0.9300 C010 C01B 1.377(6) C010 H010 0.9300 C011 C025 1.518(7) C011 C01Q 1.522(6) C011 H011 0.9800 C012 C01K 1.521(7) C012 C02A 1.525(7) C012 H012 0.9800 C013 C01S 1.520(6) C013 C01G 1.523(6) C013 H013 0.9800 C014 C01C 1.397(6) C014 C01I 1.518(6) C015 H015 0.9300 C016 C01E 1.366(6) C016 C018 1.373(6) C016 H016 0.9300 C017 C01H 1.371(6) C017 H017 0.9300 C018 H018 0.9300 C019 C02C 1.503(7) C019 C022 1.514(7) C019 H019 0.9800 C01A C01B 1.379(6) C01A H01A 0.9300 C01B H01B 0.9300 C01C C01H 1.373(7) C01C H01C 0.9300 C01D C01R 1.390(7) C01D C01M 1.516(7) C01E H01E 0.9300 C01F C029 1.519(7) C01F C02D 1.532(7) C01F H01F 0.9800 C01G H01D 0.9600 C01G H01G 0.9600 C01G H01H 0.9600 C01H H01I 0.9300 C01I C02G 1.460(7) C01I C02I 1.466(8) C01I H01J 0.9800 C01J C01V 1.523(6) C01J C01U 1.532(6) C01J H01K 0.9800 C01K H01L 0.9600 C01K H01M 0.9600 C01K H01N 0.9600 C01L C023 1.372(7) C01L H01O 0.9300 C01M C027 1.514(7) C01M C01Y 1.529(7) C01M H01P 0.9800 C3 C8 1.381(7) C3 C4 1.396(8) C3 C021 1.492(7) C10 C11 1.389(8) C10 C15 1.391(8) C10 C02H 1.516(8) C14 C13 1.380(8) C14 C15 1.404(8) C14 C16 1.498(8) C01Q H53 0.9600 C01Q H01R 0.9600 C01Q H01S 0.9600 C01R C023 1.377(7) C01R H01T 0.9300 C01S H01U 0.9600 C01S H01V 0.9600 C01S H01W 0.9600 C12 C13 1.365(8) C12 C11 1.391(8) C12 H12 0.9300 C01U H49 0.9600 C01U H46 0.9600 C01U H52 0.9600 C01V H48 0.9600 C01V H45 0.9600 C01V H51 0.9600 C8 C7 1.387(8) C8 H8 0.9300 C13 H13 0.9300 C01Y H47 0.9600 C01Y H44 0.9600 C01Y H50 0.9600 C15 H15 0.9800 C11 H11 0.9800 C021 H02A 0.9600 C021 H02B 0.9600 C021 H02C 0.9600 C022 H02D 0.9600 C022 H02E 0.9600 C022 H02F 0.9600 C023 H023 0.9300 C5 C6 1.371(10) C5 C4 1.388(9) C5 H5 0.9800 C025 H02G 0.9600 C025 H02H 0.9600 C025 H02I 0.9600 C7 C6 1.395(9) C7 C9 1.508(9) C027 H02J 0.9600 C027 H02K 0.9600 C027 H02L 0.9600 C4 H4 0.9800 C029 H02M 0.9600 C029 H02N 0.9600 C029 H02O 0.9600 C02A H02P 0.9600 C02A H43 0.9600 C02A H02R 0.9600 C6 H6 0.9800 C02C H02S 0.9600 C02C H02T 0.9600 C02C H02U 0.9600 C02D H02V 0.9600 C02D H02W 0.9600 C02D H39 0.9600 C16 H16A 0.9600 C16 H16B 0.9600 C16 H16C 0.9600 C9 H9A 0.9600 C9 H9B 0.9600 C9 H9C 0.9600 C02G H38 0.9600 C02G H35 0.9600 C02G H42 0.9600 C02H H37 0.9600 C02H H34 0.9600 C02H H41 0.9600 C02I H36 0.9600 C02I H33 0.9600 C02I H40 0.9600