#------------------------------------------------------------------------------ #$Date: 2024-08-05 20:56:27 +0300 (Mon, 05 Aug 2024) $ #$Revision: 293738 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571951.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_1571951 loop_ _publ_author_name 'Dong, Tao' 'Shen, Qilong' 'Tsui, Gavin Chit' _publ_section_title ; Synthesis and application of well-defined [Ph4P]+[Cu(CF2CF3)2]- complex as a versatile pentafluoroethylating reagent. ; _journal_issue 29 _journal_name_full 'Chemical science' _journal_page_first 11550 _journal_page_last 11556 _journal_paper_doi 10.1039/d4sc02075h _journal_volume 15 _journal_year 2024 _chemical_formula_sum 'C28 H20 Cu F10 P' _chemical_formula_weight 640.95 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_block_doi 10.5517/ccdc.csd.cc2j234w _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2024-01-16 deposited with the CCDC. 2024-06-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 112.088(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.025(4) _cell_length_b 7.2972(18) _cell_length_c 22.077(7) _cell_measurement_reflns_used 330 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 15 _cell_measurement_theta_min 15 _cell_volume 2690.7(12) _computing_cell_refinement 'BRUKER D8VENTURE DIFFRACTOMETER' _computing_data_collection 'BRUKER D8VENTURE DIFFRACTOMETER' _computing_data_reduction 'BRUKER D8VENTURE DIFFRACTOMETER' _computing_molecular_graphics 'BRUKER SHELXTL' _computing_publication_material 'BRUKER SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'BRUKER D8VENTURE DIFFRACTOMETER' _diffrn_measurement_method 'PHI & OMEGA SCAN' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0836 _diffrn_reflns_av_unetI/netI 0.0623 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 15426 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.250 _diffrn_reflns_theta_min 2.439 _exptl_absorpt_coefficient_mu 0.957 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6265 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.582 _exptl_crystal_description block _exptl_crystal_F_000 1288 _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _refine_diff_density_max 0.724 _refine_diff_density_min -0.583 _refine_diff_density_rms 0.099 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 202 _refine_ls_number_reflns 2432 _refine_ls_number_restraints 26 _refine_ls_restrained_S_all 1.067 _refine_ls_R_factor_all 0.1435 _refine_ls_R_factor_gt 0.0898 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1593P)^2^+5.5800P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2473 _refine_ls_wR_factor_ref 0.2839 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1483 _reflns_number_total 2432 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02075h2.cif _cod_data_source_block DOT(SMALL)1137 _cod_depositor_comments 'Adding full bibliography for 1571951.cif.' _cod_original_cell_volume 2690.8(13) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1571951 _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 0.701 _shelx_estimated_absorpt_t_max 0.832 _shelx_res_file ; TITL P_a.res in C2/c p.res created by SHELXL-2018/3 at 11:48:45 on 25-Jul-2022 CELL 0.71073 18.0252 7.2972 22.0772 90.000 112.088 90.000 ZERR 4.000 0.0044 0.0018 0.0070 0.000 0.006 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C H Cu F P UNIT 112 80 4 40 4 rem C28 H20 Cu F10 P rem d8venture block colourless omit -3 50.5 omit 0 2 7 omit 0 0 2 omit 0 2 0 size 0.40 0.30 0.20 DFIX 1.54 0.01 C13 C14 C13' C14' isor 0.01 c14 c14' c13 c13' acta L.S. 40 BOND $H FMAP 2 PLAN 20 TEMP 23 WGHT 0.159300 5.580000 FVAR 0.27510 0.46061 CU1 3 0.750000 0.750000 1.000000 10.50000 0.14204 0.15925 = 0.14841 0.01547 0.10102 0.07790 P1 5 0.500000 0.815722 0.750000 10.50000 0.04072 0.03770 = 0.03796 0.00000 0.01612 0.00000 C1 1 0.585487 0.961988 0.766325 11.00000 0.04442 0.03890 = 0.05205 -0.00188 0.02069 -0.00051 C2 1 0.651697 0.946850 0.823859 11.00000 0.05131 0.05857 = 0.05704 0.00406 0.01676 -0.00592 AFIX 43 H2A 2 0.653194 0.860070 0.855149 11.00000 -1.20000 AFIX 0 C3 1 0.716655 1.065356 0.834039 11.00000 0.05080 0.07485 = 0.08457 -0.01057 0.00921 -0.00793 AFIX 43 H3A 2 0.762028 1.057227 0.872238 11.00000 -1.20000 AFIX 0 C4 1 0.712917 1.193670 0.787240 11.00000 0.05793 0.05926 = 0.11975 -0.00758 0.03809 -0.01948 AFIX 43 H4A 2 0.755670 1.273209 0.794268 11.00000 -1.20000 AFIX 0 C5 1 0.646883 1.205193 0.730505 11.00000 0.07425 0.05040 = 0.09660 0.01369 0.03635 -0.01225 AFIX 43 H5A 2 0.645400 1.291207 0.698986 11.00000 -1.20000 AFIX 0 C6 1 0.583577 1.091983 0.719938 11.00000 0.05991 0.05641 = 0.06218 0.01194 0.01992 -0.00894 AFIX 43 H6A 2 0.538696 1.101554 0.681428 11.00000 -1.20000 AFIX 0 C7 1 0.488824 0.668492 0.682311 11.00000 0.04422 0.04024 = 0.04064 0.00289 0.01433 0.00086 C8 1 0.539035 0.677232 0.648246 11.00000 0.05320 0.04875 = 0.04804 -0.00223 0.02136 0.00326 AFIX 43 H8A 2 0.579115 0.765608 0.659210 11.00000 -1.20000 AFIX 0 C9 1 0.530545 0.558193 0.598901 11.00000 0.08397 0.06833 = 0.05621 -0.00059 0.04275 0.00600 AFIX 43 H9A 2 0.564948 0.564623 0.576409 11.00000 -1.20000 AFIX 0 C10 1 0.470401 0.426544 0.581945 11.00000 0.09702 0.05427 = 0.04337 -0.01374 0.02636 0.00393 AFIX 43 H10A 2 0.464472 0.345118 0.548031 11.00000 -1.20000 AFIX 0 C11 1 0.420268 0.416877 0.614948 11.00000 0.07428 0.04986 = 0.06586 -0.01230 0.01880 -0.01152 AFIX 43 H11A 2 0.379439 0.330243 0.603053 11.00000 -1.20000 AFIX 0 C12 1 0.429797 0.534979 0.665912 11.00000 0.05830 0.05730 = 0.05094 -0.01092 0.02645 -0.00938 AFIX 43 H12A 2 0.396606 0.525253 0.689392 11.00000 -1.20000 AFIX 0 PART 1 C13 1 0.810929 0.663945 0.950785 21.00000 0.06910 0.07729 = 0.08053 -0.00802 0.04266 0.00335 C14 1 0.861294 0.494495 0.980718 21.00000 0.09090 0.08973 = 0.10062 -0.01732 0.04048 0.01333 PART 3 C13' 1 0.868725 0.629197 0.986312 -21.00000 0.21051 0.19692 = 0.19592 0.00581 0.06836 0.00119 C14' 1 0.795654 0.510276 0.950525 -21.00000 0.19971 0.18714 = 0.19423 0.01729 0.06699 0.00459 PART 0 F1 4 0.769027 0.581654 0.885954 11.00000 0.10403 0.19181 = 0.06151 -0.00295 0.00863 0.03246 F2 4 0.877574 0.767673 0.953153 11.00000 0.19312 0.08609 = 0.23511 -0.00602 0.15979 -0.04500 F3 4 0.798671 0.358700 0.976086 11.00000 0.20817 0.07167 = 0.22913 0.01922 0.11674 -0.02720 F4 4 0.898787 0.436097 0.942194 11.00000 0.18821 0.17969 = 0.16714 -0.01848 0.10573 0.09340 F5 4 0.907178 0.540860 1.043571 11.00000 0.11034 0.15645 = 0.07009 0.00196 0.00319 0.03637 HKLF 4 REM P_a.res in C2/c REM wR2 = 0.283903, GooF = S = 1.06853, Restrained GooF = 1.06682 for all data REM R1 = 0.089813 for 1483 Fo > 4sig(Fo) and 0.143479 for all 2432 data REM 202 parameters refined using 26 restraints END WGHT 0.1599 6.1194 REM Highest difference peak 0.724, deepest hole -0.583, 1-sigma level 0.099 Q1 1 0.8293 0.5650 0.9998 11.00000 0.05 0.72 Q2 1 1.0000 0.5000 1.0000 10.50000 0.05 0.67 Q3 1 0.8341 0.5339 0.9379 11.00000 0.05 0.63 Q4 1 0.7886 1.1933 0.8212 11.00000 0.05 0.44 Q5 1 0.5370 0.9044 0.7442 11.00000 0.05 0.37 Q6 1 0.5636 0.8445 0.7725 11.00000 0.05 0.37 Q7 1 0.4126 0.2787 0.6125 11.00000 0.05 0.36 Q8 1 0.9058 0.5638 0.9357 11.00000 0.05 0.35 Q9 1 0.8361 0.5061 0.8921 11.00000 0.05 0.34 Q10 1 0.8423 0.3402 0.9573 11.00000 0.05 0.26 Q11 1 0.9338 0.6838 1.0169 11.00000 0.05 0.26 Q12 1 0.4725 0.5623 0.5727 11.00000 0.05 0.26 Q13 1 0.6658 0.7959 0.8373 11.00000 0.05 0.25 Q14 1 0.7987 0.8011 1.0822 11.00000 0.05 0.24 Q15 1 0.7742 1.0420 0.8504 11.00000 0.05 0.23 Q16 1 0.4877 0.2890 0.6399 11.00000 0.05 0.23 Q17 1 0.7301 0.9434 0.8581 11.00000 0.05 0.22 Q18 1 0.4741 0.3903 0.6171 11.00000 0.05 0.22 Q19 1 0.3831 0.5766 0.6657 11.00000 0.05 0.22 Q20 1 0.6576 1.1056 0.7374 11.00000 0.05 0.22 ; _shelx_res_checksum 54910 _shelx_hkl_file ; -4 0 4 2006.70 110.49 -4 0 4 2080.89 110.39 4 0 -4 1890.21 110.49 4 0 -4 1961.50 110.29 6 0 -6 1847.42 108.49 -6 0 6 1999.20 108.49 6 0 -6 1953.20 108.09 -6 0 6 1970.90 108.19 8 0 -8 211.38 11.90 8 0 -8 190.78 13.20 -8 0 8 216.28 12.80 8 0 -8 195.08 12.00 -8 0 8 199.38 12.30 8 0 -8 218.58 12.00 10 0 -10 181.68 11.00 10 0 -10 172.18 13.20 10 0 -10 193.88 11.10 10 0 -10 190.78 11.30 -10 0 10 205.18 12.40 -10 0 10 179.48 11.90 12 0 -12 204.78 12.30 12 0 -12 218.98 13.10 -12 0 12 213.88 14.20 12 0 -12 208.28 12.40 12 0 -12 194.98 15.10 14 0 -14 163.88 11.00 14 0 -14 134.69 9.90 -14 0 14 170.08 11.90 14 0 -14 155.48 14.20 -16 0 16 192.08 15.30 16 0 -16 203.68 18.60 16 0 -16 198.38 14.40 18 0 -18 67.89 9.70 18 0 -18 71.49 16.80 -18 0 18 50.69 9.70 -20 0 20 16.80 10.80 20 0 -20 7.10 17.20 20 0 -20 36.40 11.30 1 1 -1 2131.29 121.89 -1 1 1 2257.57 121.99 1 1 -1 2131.79 122.09 -1 -1 1 2075.19 121.89 1 -1 -1 2287.87 121.69 -1 -1 1 2264.17 121.89 3 1 -3 1354.76 77.29 3 1 -3 1319.77 76.89 3 1 -3 1366.36 76.89 -3 1 3 1412.16 76.69 -3 1 3 1400.36 76.69 -3 1 3 1284.57 76.89 3 -1 -3 1351.26 76.79 -3 -1 3 1394.66 76.89 3 -1 -3 1499.55 77.09 3 -1 -3 1319.97 76.89 -3 -1 3 1457.95 77.19 -3 -1 3 1391.86 76.99 -5 1 5 825.82 46.70 -5 1 5 814.42 46.70 -5 1 5 837.02 47.10 5 1 -5 805.62 47.60 5 1 -5 825.62 47.00 5 1 -5 845.32 47.00 -5 -1 5 883.11 46.90 -5 -1 5 823.62 47.10 5 -1 -5 829.12 46.80 5 -1 -5 845.62 47.00 -5 -1 5 879.81 47.40 7 1 -7 1166.78 65.19 -7 1 7 1127.09 64.99 -7 1 7 1178.68 65.49 7 1 -7 1124.49 66.09 7 1 -7 1095.89 65.19 -7 -1 7 1220.38 65.59 -7 -1 7 1216.88 64.99 -7 -1 7 1159.38 65.39 7 -1 -7 1155.88 65.39 7 -1 -7 1195.18 64.99 -9 1 9 323.87 18.10 9 1 -9 299.77 18.00 9 1 -9 277.37 20.00 -9 1 9 314.07 18.50 9 1 -9 292.57 18.30 -9 -1 9 324.47 18.70 9 -1 -9 344.37 19.00 -9 -1 9 311.77 18.70 9 -1 -9 304.27 17.80 11 1 -11 166.58 10.40 11 1 -11 150.98 13.50 -11 1 11 167.88 11.50 11 1 -11 164.68 11.50 -11 -1 11 182.28 12.70 11 -1 -11 183.28 12.50 11 -1 -11 167.38 10.10 -13 1 13 171.18 11.50 13 1 -13 142.49 14.40 13 1 -13 158.88 11.70 -13 -1 13 187.88 12.70 13 -1 -13 144.89 9.70 13 -1 -13 160.08 13.00 -15 1 15 104.39 9.90 15 1 -15 113.19 14.20 15 1 -15 104.79 10.40 15 -1 -15 107.09 12.50 -15 -1 15 81.89 11.60 15 -1 -15 112.59 8.70 17 1 -17 55.69 9.90 -17 1 17 37.60 7.50 17 1 -17 38.40 13.90 -17 -1 17 28.10 9.10 17 -1 -17 58.69 13.20 19 1 -19 22.30 16.70 -19 1 19 30.70 9.00 19 1 -19 16.20 11.00 19 -1 -19 21.80 8.50 19 -1 -19 20.90 14.40 -19 -1 19 10.20 10.40 -21 1 21 1.20 11.50 21 1 -21 18.90 21.40 21 1 -21 51.89 15.90 -21 -1 21 5.30 13.80 21 -1 -21 33.10 17.50 21 -1 -21 19.70 11.70 0 2 0 382.76 23.00 0 2 0 397.76 23.40 0 -2 0 403.36 22.90 0 -2 0 409.36 23.30 0 -2 0 439.66 23.70 0 -2 0 376.46 23.00 -2 2 2 49.80 3.50 -2 2 2 53.49 4.70 2 2 -2 53.39 4.00 -2 2 2 49.40 4.10 2 2 -2 51.09 4.60 -2 2 2 47.70 4.50 2 2 -2 45.20 4.70 2 2 -2 32.20 5.20 2 -2 -2 44.20 3.50 -2 -2 2 43.20 4.90 -2 -2 2 45.80 4.20 2 -2 -2 40.10 4.50 -2 -2 2 47.70 4.50 4 2 -4 1209.88 64.99 -4 2 4 1212.38 64.79 4 2 -4 1099.69 65.19 4 2 -4 1085.79 65.79 4 -2 -4 1192.38 65.29 4 -2 -4 1126.39 64.89 -4 -2 4 1182.18 65.49 4 -2 -4 1117.39 64.99 -4 -2 4 1140.49 65.09 -4 -2 4 1221.28 65.09 6 2 -6 1940.91 111.69 -6 2 6 1958.90 111.49 6 2 -6 1907.21 112.79 -6 2 6 2020.60 111.39 6 2 -6 1916.51 111.99 6 -2 -6 2100.79 112.09 -6 -2 6 2079.69 111.69 -6 -2 6 2127.09 112.29 6 -2 -6 2009.00 111.79 -6 -2 6 2015.10 111.99 6 -2 -6 1937.61 111.59 -8 2 8 23.30 3.50 8 2 -8 8.80 7.10 -8 2 8 16.50 2.10 8 2 -8 18.90 4.50 -8 2 8 14.00 1.90 -8 2 8 12.90 2.40 8 2 -8 12.80 2.30 -8 -2 8 19.90 2.50 8 -2 -8 16.20 3.60 -8 -2 8 11.00 4.90 -8 -2 8 15.20 4.50 8 -2 -8 13.00 1.90 8 -2 -8 26.50 4.00 10 2 -10 81.79 9.10 -10 2 10 92.69 6.20 -10 2 10 93.49 6.30 10 2 -10 78.99 10.80 -10 2 10 82.39 7.40 -10 -2 10 91.49 6.00 10 -2 -10 97.79 8.30 -10 -2 10 91.59 8.90 10 -2 -10 81.09 5.90 -12 2 12 283.07 16.80 12 2 -12 235.28 19.60 12 2 -12 273.27 18.00 -12 -2 12 284.07 18.20 12 -2 -12 246.28 15.90 12 -2 -12 297.77 17.70 14 2 -14 1.80 6.80 -14 2 14 11.10 4.80 14 2 -14 -10.20 9.20 14 -2 -14 -6.00 2.90 -14 -2 14 0.00 7.30 14 -2 -14 11.00 7.20 16 2 -16 2.10 9.50 -16 2 16 8.30 5.60 16 2 -16 6.50 12.80 16 -2 -16 12.90 9.60 -16 -2 16 -0.30 8.70 18 2 -18 33.40 16.60 -18 2 18 30.30 8.10 18 2 -18 27.80 12.60 -18 -2 18 22.80 10.80 18 -2 -18 51.19 8.50 18 -2 -18 54.39 13.10 -20 2 20 21.20 9.60 20 2 -20 58.59 16.10 20 2 -20 22.20 20.90 20 -2 -20 12.20 15.40 20 -2 -20 17.50 9.40 -20 -2 20 -2.10 12.50 -1 3 1 371.76 23.10 -1 3 1 384.76 22.30 1 3 -1 392.76 22.30 1 3 -1 364.56 23.00 1 -3 -1 377.96 22.70 1 -3 -1 364.96 22.80 1 -3 -1 403.46 22.20 -1 -3 1 377.96 23.00 -1 -3 1 372.56 22.60 1 -3 -1 397.86 22.50 -1 -3 1 394.06 22.70 -3 3 3 87.59 5.80 3 3 -3 85.19 8.50 -3 3 3 82.69 6.20 3 3 -3 92.99 6.20 3 3 -3 76.59 9.90 -3 3 3 87.59 6.90 3 3 -3 98.49 7.80 -3 3 3 92.49 7.90 3 -3 -3 91.49 6.00 -3 -3 3 72.09 7.20 -3 -3 3 88.79 7.90 -3 -3 3 77.39 6.70 3 -3 -3 83.99 6.80 -5 3 5 283.77 16.00 5 3 -5 252.27 18.60 5 3 -5 260.57 17.10 5 3 -5 274.37 16.10 -5 3 5 303.67 17.50 5 -3 -5 251.87 16.00 5 -3 -5 226.38 16.10 5 -3 -5 255.17 16.40 -5 -3 5 272.17 16.90 -5 -3 5 279.77 17.40 -5 -3 5 287.67 16.20 -7 3 7 171.18 9.50 7 3 -7 165.08 12.40 7 3 -7 128.79 9.80 7 3 -7 158.88 13.90 7 -3 -7 146.79 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4.80 9.40 14 -4 -7 2.30 6.00 -14 -4 7 -1.10 8.20 -14 -4 7 0.00 7.80 12 4 -5 5.70 7.90 -12 4 5 19.70 4.30 12 4 -5 8.00 8.30 12 -4 -5 11.60 5.50 -12 -4 5 3.10 7.20 -12 -4 5 9.30 6.90 -10 4 3 177.78 11.90 10 4 -3 167.28 14.10 10 4 -3 143.89 14.50 -10 -4 3 165.88 13.80 -10 -4 3 147.19 13.40 10 -4 -3 149.09 12.30 -8 4 1 46.10 6.30 8 4 -1 46.90 8.90 8 4 -1 51.29 8.60 -8 -4 1 32.90 7.70 -8 -4 1 50.89 7.30 -6 4 -1 38.80 3.70 6 4 1 28.40 7.20 -6 4 -1 38.60 6.10 6 4 1 41.20 9.70 -6 4 -1 38.20 8.80 6 -4 1 30.50 7.10 6 -4 1 33.20 4.40 -6 -4 -1 29.50 7.40 -6 -4 -1 33.40 6.30 -6 -4 -1 38.50 4.20 -4 4 -3 61.09 8.60 4 4 3 48.80 7.60 -4 4 -3 58.59 9.80 -4 4 -3 40.40 4.10 4 4 3 49.40 7.70 -4 4 -3 44.50 6.90 4 -4 3 47.60 7.00 4 -4 3 41.10 6.10 -4 -4 -3 50.39 8.30 -4 -4 -3 57.79 4.30 -2 4 -5 164.88 10.00 2 4 5 146.99 13.50 -2 4 -5 155.48 15.80 -2 4 -5 164.58 13.00 -2 4 -5 169.78 13.50 2 4 5 157.18 12.00 2 -4 5 149.19 11.80 -2 -4 -5 160.38 12.50 -2 -4 -5 161.98 11.50 2 -4 5 170.68 12.50 -2 -4 -5 169.48 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74.29 10.50 -5 5 -2 15.50 7.20 -5 5 -2 15.90 6.40 5 5 2 20.00 10.60 -5 5 -2 14.80 8.90 5 5 2 19.50 7.80 -5 5 -2 20.40 3.30 -5 -5 -2 19.10 8.30 -5 -5 -2 23.20 4.10 5 -5 2 15.70 7.00 -3 5 -4 45.40 8.80 -3 5 -4 30.70 7.10 -3 5 -4 36.40 10.90 3 5 4 40.80 9.30 -3 -5 -4 29.00 4.00 -3 -5 -4 40.20 8.60 3 -5 4 25.40 7.20 -1 5 -6 121.89 12.20 -1 5 -6 122.39 15.70 1 5 6 122.19 12.60 -1 5 -6 113.99 12.10 -1 -5 -6 104.99 11.30 1 -5 6 101.19 11.50 -1 -5 -6 111.89 7.80 -1 5 8 105.19 13.00 1 5 -8 93.59 11.60 1 5 -8 98.79 13.40 1 5 -8 117.49 16.40 -1 -5 8 115.49 11.50 1 -5 -8 122.09 11.00 -3 5 10 14.60 8.10 3 5 -10 25.80 12.60 3 5 -10 22.80 9.50 3 -5 -10 21.60 6.80 -3 -5 10 25.00 6.70 -5 5 12 3.70 7.80 5 5 -12 8.70 12.60 5 5 -12 12.10 10.00 -5 -5 12 6.70 6.70 5 -5 -12 5.80 5.30 7 5 -14 47.40 16.70 7 5 -14 17.90 11.40 7 5 -14 21.70 14.70 -7 -5 14 -2.60 8.50 9 5 -16 -9.70 13.00 9 5 -16 6.50 19.20 9 5 -16 -0.20 16.30 -9 -5 16 -16.90 9.90 9 -5 -16 1.50 4.20 11 5 -18 -0.20 20.10 11 5 -18 32.60 14.40 11 5 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2 54.89 8.40 -13 3 -2 61.99 7.60 13 3 2 73.29 10.10 13 -3 2 52.69 9.20 -13 -3 -2 75.79 11.00 11 3 4 0.10 5.80 11 3 4 -4.50 6.40 -11 3 -4 0.80 3.80 -11 -3 -4 1.70 7.00 11 -3 4 0.10 5.60 -9 3 -6 59.39 12.20 9 3 6 77.19 9.00 9 3 6 79.89 9.60 9 3 6 66.29 8.00 -9 3 -6 67.99 8.40 -9 -3 -6 69.59 9.60 -9 -3 -6 60.99 5.80 7 3 8 145.69 12.20 7 3 8 171.08 10.70 -7 3 -8 154.68 9.00 -7 3 -8 163.88 12.40 -7 3 -8 151.28 15.80 7 -3 8 162.58 10.30 7 -3 8 144.29 10.10 -7 -3 -8 138.59 12.70 -7 -3 -8 139.79 9.70 -5 3 -10 83.39 8.70 -5 3 -10 101.79 14.50 5 3 10 64.29 9.60 -5 3 -10 79.09 5.30 5 -3 10 74.19 6.90 5 -3 10 79.19 8.70 -5 -3 -10 84.39 9.50 3 3 12 58.99 5.00 3 3 12 71.09 8.80 -3 3 -12 78.09 15.00 -3 3 -12 73.09 8.60 3 -3 12 77.89 8.20 3 -3 12 64.09 8.40 -3 -3 -12 57.49 8.10 -3 -3 -12 57.69 4.60 -1 3 -14 21.80 12.80 1 3 14 18.10 2.80 -1 3 -14 16.20 6.70 1 3 14 19.00 7.50 1 -3 14 23.10 5.80 -1 -3 -14 33.00 7.50 1 -3 14 29.70 5.50 -1 -3 -14 25.00 2.80 1 3 -16 -10.40 17.50 1 3 -16 -4.40 7.00 -1 -3 16 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16.70 8.50 -9 -1 -18 -19.50 18.90 9 -1 18 -14.50 10.30 -9 -1 -18 -0.90 12.50 -7 1 -20 -6.10 10.10 7 1 20 11.90 8.20 -7 1 -20 45.30 21.70 7 -1 20 7.00 9.70 -7 -1 -20 -23.40 22.70 7 -1 20 18.40 10.40 -5 1 -22 -19.60 10.10 5 1 22 14.90 9.80 -5 1 -22 -17.10 22.30 5 -1 22 -22.80 10.40 -5 -1 -22 -34.00 23.30 5 -1 22 34.40 12.30 -3 1 -24 -7.90 9.10 -3 1 -24 -1.70 23.00 3 1 24 8.00 10.40 -3 -1 -24 -2.40 27.50 3 -1 24 2.40 12.60 1 1 26 15.90 14.40 -1 1 -26 -1.10 33.10 1 -1 26 21.10 14.30 -1 -1 -26 -31.70 28.20 -16 2 -11 10.80 9.20 16 2 11 15.60 12.60 16 2 11 12.10 11.50 16 -2 11 -0.50 8.00 -16 -2 -11 -12.20 11.80 16 -2 11 -6.80 11.60 14 2 13 -24.90 10.50 14 2 13 10.10 10.20 -14 2 -13 7.00 10.50 14 2 13 -8.40 7.10 -14 -2 -13 -7.40 11.40 14 -2 13 1.70 11.50 14 -2 13 4.90 7.40 12 2 15 10.90 6.70 -12 2 -15 -2.60 11.20 12 2 15 5.90 9.50 -12 2 -15 22.90 16.70 -12 -2 -15 -13.90 13.50 12 -2 15 16.00 7.00 12 -2 15 10.50 12.10 10 2 17 12.60 10.30 -10 2 -17 18.40 10.40 -10 2 -17 -13.60 17.80 10 2 17 14.80 7.80 -10 -2 -17 12.30 13.20 10 -2 17 6.40 6.40 10 -2 17 25.10 12.90 10 -2 17 11.20 8.70 -8 2 -19 -4.20 21.40 -8 2 -19 -4.00 10.50 8 2 19 4.10 7.80 8 2 19 40.00 12.70 -8 -2 -19 -23.80 19.50 8 -2 19 3.40 13.10 8 -2 19 7.70 6.10 8 -2 19 0.70 9.10 -8 -2 -19 -4.70 12.70 -6 2 -21 -1.60 10.50 6 2 21 -8.00 8.80 -6 2 -21 7.70 21.00 -6 -2 -21 1.40 20.80 6 -2 21 12.50 11.40 -6 -2 -21 -8.80 12.50 -4 2 -23 0.40 12.10 4 2 23 -12.20 9.10 -4 2 -23 -22.30 22.20 4 -2 23 2.60 13.30 -4 -2 -23 0.40 23.70 2 2 25 28.20 13.00 -2 2 -25 31.70 25.20 -2 -2 -25 17.60 29.50 2 -2 25 -10.10 14.80 15 3 12 9.00 13.00 -15 -3 -12 -12.80 12.30 15 -3 12 -14.50 12.60 -13 3 -14 -8.60 10.60 13 3 14 28.30 12.60 13 -3 14 1.90 14.00 -13 -3 -14 -2.90 13.10 -11 3 -16 16.20 18.90 -11 3 -16 3.00 11.50 11 3 16 1.10 7.80 11 3 16 13.90 12.10 11 -3 16 -0.50 12.90 -11 -3 -16 8.70 11.80 -9 3 -18 25.50 21.30 -9 3 -18 -1.00 11.30 9 3 18 13.50 12.60 9 3 18 11.40 8.60 9 -3 18 9.50 13.40 -9 -3 -18 19.10 14.90 9 -3 18 -8.80 10.00 7 3 20 7.00 9.50 -7 3 -20 21.10 12.30 -7 3 -20 -22.60 21.70 7 -3 20 15.20 11.90 -7 -3 -20 9.90 14.50 5 3 22 17.30 9.60 -5 3 -22 -8.20 22.60 -5 3 -22 -18.90 13.20 5 -3 22 0.60 13.40 -5 -3 -22 -16.00 14.00 3 3 24 21.40 11.80 -3 3 -24 -12.40 13.60 3 -3 24 7.80 15.10 -10 4 -17 19.50 14.80 10 4 17 -0.70 16.20 -10 4 -17 -13.00 21.00 10 -4 17 29.80 14.50 -10 -4 -17 -7.10 12.70 -8 4 -19 -11.20 22.70 8 4 19 2.60 9.70 -8 4 -19 -14.50 13.70 8 -4 19 -17.40 14.70 -8 -4 -19 6.00 17.30 16 0 12 -5.20 11.00 16 0 12 1.70 10.10 -16 0 -12 13.00 14.60 14 0 14 22.20 9.20 14 0 14 -0.40 11.10 -14 0 -14 -0.30 13.80 12 0 16 6.20 10.20 -12 0 -16 1.20 12.80 12 0 16 18.00 8.60 12 0 16 30.10 8.60 -12 0 -16 8.10 9.50 10 0 18 11.70 10.70 -10 0 -18 11.60 19.80 10 0 18 8.60 8.40 -10 0 -18 4.40 9.40 10 0 18 12.50 8.00 8 0 20 20.90 10.10 8 0 20 5.00 11.10 -8 0 -20 15.70 21.40 -8 0 -20 -18.00 8.90 -6 0 -22 -0.20 8.50 -6 0 -22 3.50 25.10 6 0 22 -2.40 10.80 -4 0 -24 -17.60 26.70 -4 0 -24 -4.40 7.90 4 0 24 -9.60 12.00 2 0 26 39.00 14.80 15 1 13 26.60 10.90 -15 1 -13 -0.20 10.80 15 1 13 8.70 11.10 15 -1 13 -10.40 10.80 -15 -1 -13 -1.30 15.60 15 -1 13 19.60 8.70 13 1 15 8.80 10.10 13 1 15 12.20 7.80 13 1 15 15.80 10.30 -13 1 -15 -8.00 9.30 13 -1 15 14.70 11.80 13 -1 15 -4.30 7.90 -13 -1 -15 7.90 14.20 11 1 17 7.20 7.50 11 1 17 -4.30 10.70 -11 1 -17 24.20 20.10 -11 1 -17 1.10 9.80 11 1 17 16.60 9.20 11 -1 17 15.10 9.10 -11 -1 -17 -5.20 13.40 11 -1 17 24.10 7.20 11 -1 17 0.30 11.40 -9 1 -19 5.10 23.30 -9 1 -19 -14.40 9.60 9 1 19 3.60 8.90 -9 -1 -19 3.00 13.10 9 -1 19 16.00 11.70 -9 -1 -19 6.90 21.50 9 -1 19 12.50 9.30 9 -1 19 12.30 9.60 7 1 21 18.40 9.90 -7 1 -21 -13.60 11.20 -7 1 -21 34.70 23.30 7 -1 21 12.30 12.80 7 -1 21 15.50 11.20 -7 -1 -21 -8.00 23.30 -5 1 -23 7.40 10.50 -5 1 -23 -20.60 24.60 5 1 23 10.40 10.80 5 -1 23 25.70 14.40 -5 -1 -23 19.60 25.00 5 -1 23 8.00 12.60 3 1 25 -12.70 12.30 -3 1 -25 -15.00 28.50 -3 1 -25 -27.30 10.70 3 -1 25 -14.40 14.10 -3 -1 -25 -11.90 29.40 -14 2 -14 -9.20 10.10 14 2 14 2.10 11.40 14 2 14 -9.00 8.90 -14 -2 -14 -13.60 11.90 14 -2 14 -3.50 8.00 14 -2 14 -0.70 13.00 12 2 16 21.00 11.00 -12 2 -16 15.70 19.30 -12 2 -16 -10.70 11.30 12 2 16 5.80 7.90 -12 -2 -16 38.80 15.10 12 -2 16 -5.50 7.50 12 -2 16 8.50 12.70 10 2 18 -2.30 11.50 -10 2 -18 6.50 19.10 -10 2 -18 8.10 11.00 10 2 18 -10.30 8.10 10 -2 18 2.30 10.70 10 -2 18 -8.10 13.40 10 -2 18 7.20 6.80 -10 -2 -18 -24.20 13.60 -8 2 -20 -1.80 12.60 -8 2 -20 -30.20 21.50 8 2 20 2.90 9.00 -8 -2 -20 -7.30 15.30 8 -2 20 27.10 13.00 8 -2 20 2.60 10.50 -6 2 -22 1.20 21.40 6 2 22 -4.90 9.90 -6 2 -22 -17.80 11.90 -6 -2 -22 -10.50 23.20 6 -2 22 2.80 13.20 -4 2 -24 -12.70 25.90 -4 2 -24 -13.40 12.20 4 2 24 3.00 11.40 -4 -2 -24 -30.70 28.10 4 -2 24 15.80 13.90 11 3 17 -12.90 8.80 -11 3 -17 2.50 20.80 -11 3 -17 5.00 13.00 11 3 17 31.90 14.20 11 -3 17 32.80 14.90 -11 -3 -17 3.10 16.50 -9 3 -19 -8.30 13.60 -9 3 -19 41.70 22.20 9 3 19 -10.10 9.30 -9 -3 -19 -5.30 15.50 9 -3 19 9.00 13.80 9 -3 19 -35.30 18.90 7 3 21 3.00 9.60 -7 3 -21 27.70 23.80 -7 3 -21 -18.00 13.00 7 -3 21 15.00 13.90 -7 -3 -21 3.60 16.30 -14 0 -15 0.00 13.90 14 0 15 29.30 10.50 14 0 15 -18.80 11.90 12 0 17 -21.10 11.60 12 0 17 7.60 9.70 10 0 19 15.70 10.20 10 0 19 -2.50 11.80 -10 0 -19 -35.20 21.80 -10 0 -19 -9.90 9.40 -8 0 -21 -21.70 24.30 8 0 21 28.30 12.00 -8 0 -21 -17.00 9.00 -6 0 -23 -4.30 9.60 -6 0 -23 20.00 23.20 6 0 23 38.80 12.50 -13 1 -16 -9.30 10.40 13 1 16 36.80 12.10 -13 -1 -16 13.70 15.20 13 -1 16 -0.30 9.10 13 -1 16 10.80 12.40 -11 1 -18 -8.30 21.10 11 1 18 13.10 11.50 11 1 18 29.30 9.80 -11 1 -18 -0.50 9.80 11 -1 18 10.00 9.00 11 -1 18 -6.40 13.20 -11 -1 -18 8.90 15.00 9 1 20 22.80 11.20 -9 1 -20 -1.00 11.20 -9 1 -20 8.90 23.80 9 -1 20 3.70 13.90 9 -1 20 36.60 11.80 -9 -1 -20 -46.60 21.50 -7 1 -22 8.20 27.10 7 1 22 9.00 10.60 -7 1 -22 -15.10 10.40 7 -1 22 -36.10 14.70 7 -1 22 22.70 12.40 -7 -1 -22 -18.50 24.30 -12 2 -17 -6.40 21.80 12 2 17 13.30 10.50 -12 2 -17 -11.60 12.10 12 2 17 21.50 14.40 12 -2 17 -6.90 8.80 -12 -2 -17 8.90 15.30 12 -2 17 4.70 14.20 -10 2 -19 7.40 13.30 10 2 19 16.90 10.20 -10 2 -19 -5.40 20.80 -10 -2 -19 7.90 15.20 10 -2 19 -25.20 15.30 8 2 21 -1.30 9.80 -8 2 -21 0.90 12.00 -8 2 -21 12.60 24.10 -8 -2 -21 1.90 16.10 8 -2 21 15.00 13.40 8 -2 21 14.90 14.80 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 8043 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.750000 0.750000 1.000000 0.1363(10) Uani 1 2 d S . P . . P1 P 0.500000 0.8157(3) 0.750000 0.0384(6) Uani 1 2 d S T P . . C1 C 0.5855(3) 0.9620(8) 0.7663(3) 0.0444(14) Uani 1 1 d . . . . . C2 C 0.6517(3) 0.9469(9) 0.8239(3) 0.0567(16) Uani 1 1 d . . . . . H2A H 0.653194 0.860070 0.855149 0.068 Uiso 1 1 calc R U . . . C3 C 0.7167(4) 1.0654(11) 0.8340(4) 0.075(2) Uani 1 1 d . . . . . H3A H 0.762028 1.057227 0.872238 0.090 Uiso 1 1 calc R U . . . C4 C 0.7129(4) 1.1937(11) 0.7872(4) 0.078(2) Uani 1 1 d . . . . . H4A H 0.755670 1.273209 0.794268 0.093 Uiso 1 1 calc R U . . . C5 C 0.6469(4) 1.2052(9) 0.7305(4) 0.073(2) Uani 1 1 d . . . . . H5A H 0.645400 1.291207 0.698986 0.087 Uiso 1 1 calc R U . . . C6 C 0.5836(4) 1.0920(9) 0.7199(3) 0.0604(17) Uani 1 1 d . . . . . H6A H 0.538696 1.101554 0.681428 0.072 Uiso 1 1 calc R U . . . C7 C 0.4888(3) 0.6685(8) 0.6823(3) 0.0422(13) Uani 1 1 d . . . . . C8 C 0.5390(3) 0.6772(9) 0.6482(3) 0.0493(14) Uani 1 1 d . . . . . H8A H 0.579115 0.765608 0.659210 0.059 Uiso 1 1 calc R U . . . C9 C 0.5305(4) 0.5582(10) 0.5989(3) 0.0647(18) Uani 1 1 d . . . . . H9A H 0.564948 0.564623 0.576409 0.078 Uiso 1 1 calc R U . . . C10 C 0.4704(5) 0.4265(9) 0.5819(3) 0.0649(18) Uani 1 1 d . . . . . H10A H 0.464472 0.345118 0.548031 0.078 Uiso 1 1 calc R U . . . C11 C 0.4203(4) 0.4169(9) 0.6149(3) 0.0655(18) Uani 1 1 d . . . . . H11A H 0.379439 0.330243 0.603053 0.079 Uiso 1 1 calc R U . . . C12 C 0.4298(3) 0.5350(9) 0.6659(3) 0.0538(15) Uani 1 1 d . . . . . H12A H 0.396606 0.525253 0.689392 0.065 Uiso 1 1 calc R U . . . C13 C 0.8109(10) 0.664(2) 0.9508(9) 0.071(7) Uani 0.46(3) 1 d D U P A 1 C14 C 0.8613(12) 0.494(3) 0.9807(10) 0.092(8) Uani 0.46(3) 1 d D U P A 1 C13' C 0.869(2) 0.629(6) 0.986(2) 0.203(16) Uani 0.54(3) 1 d D U P A 3 C14' C 0.796(2) 0.510(6) 0.9505(19) 0.196(15) Uani 0.54(3) 1 d D U P A 3 F1 F 0.7690(3) 0.5817(10) 0.8860(2) 0.126(2) Uani 1 1 d . . . . . F2 F 0.8776(4) 0.7677(8) 0.9532(4) 0.148(3) Uani 1 1 d . . . . . F3 F 0.7987(5) 0.3587(9) 0.9761(4) 0.160(3) Uani 1 1 d . . . . . F4 F 0.8988(5) 0.4361(10) 0.9422(4) 0.167(3) Uani 1 1 d . . . . . F5 F 0.9072(3) 0.5409(9) 1.0436(2) 0.121(2) Uani 1 1 d . . . . . 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 0.1420(17) 0.159(2) 0.1484(18) 0.0155(14) 0.1010(14) 0.0779(14) P1 0.0407(10) 0.0377(11) 0.0380(11) 0.000 0.0161(8) 0.000 C1 0.044(3) 0.039(3) 0.052(3) -0.002(3) 0.021(3) -0.001(2) C2 0.051(3) 0.059(4) 0.057(4) 0.004(3) 0.017(3) -0.006(3) C3 0.051(4) 0.075(5) 0.085(5) -0.011(4) 0.009(3) -0.008(4) C4 0.058(4) 0.059(5) 0.120(7) -0.008(5) 0.038(4) -0.019(4) C5 0.074(5) 0.050(4) 0.097(6) 0.014(4) 0.036(4) -0.012(4) C6 0.060(4) 0.056(4) 0.062(4) 0.012(3) 0.020(3) -0.009(3) C7 0.044(3) 0.040(3) 0.041(3) 0.003(2) 0.014(2) 0.001(2) C8 0.053(3) 0.049(3) 0.048(3) -0.002(3) 0.021(3) 0.003(3) C9 0.084(5) 0.068(5) 0.056(4) -0.001(3) 0.043(4) 0.006(4) C10 0.097(5) 0.054(4) 0.043(3) -0.014(3) 0.026(3) 0.004(4) C11 0.074(4) 0.050(4) 0.066(4) -0.012(3) 0.019(4) -0.012(3) C12 0.058(4) 0.057(4) 0.051(4) -0.011(3) 0.026(3) -0.009(3) C13 0.069(9) 0.077(10) 0.081(10) -0.008(7) 0.043(7) 0.003(7) C14 0.091(11) 0.090(11) 0.101(11) -0.017(8) 0.040(8) 0.013(8) C13' 0.211(19) 0.197(19) 0.196(18) 0.006(10) 0.068(11) 0.001(10) C14' 0.200(17) 0.187(18) 0.194(17) 0.017(10) 0.067(11) 0.005(10) F1 0.104(4) 0.192(6) 0.062(3) -0.003(3) 0.009(2) 0.032(4) F2 0.193(6) 0.086(4) 0.235(8) -0.006(4) 0.160(6) -0.045(4) F3 0.208(7) 0.072(4) 0.229(8) 0.019(4) 0.117(6) -0.027(4) F4 0.188(6) 0.180(7) 0.167(6) -0.018(5) 0.106(5) 0.093(5) F5 0.110(4) 0.156(5) 0.070(3) 0.002(3) 0.003(3) 0.036(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' 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' P P 0.1023 0.0942 '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 C13 Cu1 C13 179.999(11) . 7_667 ? C13 Cu1 C14' 151.1(10) . 7_667 ? C13 Cu1 C14' 28.9(10) 7_667 7_667 ? C14' Cu1 C14' 179.999(19) . 7_667 ? C13 Cu1 C13' 154.9(10) . 7_667 ? C13 Cu1 C13' 25.1(10) 7_667 7_667 ? C14' Cu1 C13' 37.0(5) . . ? C14' Cu1 C13' 143.0(5) 7_667 . ? C13' Cu1 C13' 180.000(18) 7_667 . ? C7 P1 C7 106.2(4) . 2_656 ? C7 P1 C1 111.8(2) . 2_656 ? C7 P1 C1 110.1(2) 2_656 2_656 ? C7 P1 C1 110.1(2) . . ? C7 P1 C1 111.8(2) 2_656 . ? C1 P1 C1 107.1(4) 2_656 . ? C2 C1 C6 120.4(5) . . ? C2 C1 P1 121.1(4) . . ? C6 C1 P1 118.5(4) . . ? C1 C2 C3 118.5(6) . . ? C1 C2 H2A 120.7 . . ? C3 C2 H2A 120.7 . . ? C4 C3 C2 119.7(7) . . ? C4 C3 H3A 120.1 . . ? C2 C3 H3A 120.1 . . ? C5 C4 C3 120.6(6) . . ? C5 C4 H4A 119.7 . . ? C3 C4 H4A 119.7 . . ? C6 C5 C4 120.4(7) . . ? C6 C5 H5A 119.8 . . ? C4 C5 H5A 119.8 . . ? C5 C6 C1 120.3(6) . . ? C5 C6 H6A 119.9 . . ? C1 C6 H6A 119.9 . . ? C8 C7 C12 119.1(5) . . ? C8 C7 P1 122.5(4) . . ? C12 C7 P1 118.3(4) . . ? C9 C8 C7 120.6(6) . . ? C9 C8 H8A 119.7 . . ? C7 C8 H8A 119.7 . . ? C8 C9 C10 120.0(6) . . ? C8 C9 H9A 120.0 . . ? C10 C9 H9A 120.0 . . ? C11 C10 C9 120.0(6) . . ? C11 C10 H10A 120.0 . . ? C9 C10 H10A 120.0 . . ? C10 C11 C12 120.1(6) . . ? C10 C11 H11A 119.9 . . ? C12 C11 H11A 119.9 . . ? C11 C12 C7 120.1(6) . . ? C11 C12 H12A 120.0 . . ? C7 C12 H12A 120.0 . . ? F2 C13 F1 112.0(12) . . ? F2 C13 C14 93.4(14) . . ? F1 C13 C14 95.4(13) . . ? F2 C13 Cu1 117.8(11) . . ? F1 C13 Cu1 119.4(10) . . ? C14 C13 Cu1 113.2(12) . . ? F4 C14 F5 117.8(15) . . ? F4 C14 F3 107.3(15) . . ? F5 C14 F3 113.1(15) . . ? F4 C14 C13 110.0(14) . . ? F5 C14 C13 105.9(15) . . ? F3 C14 C13 101.5(14) . . ? F5 C13' F2 141(3) . . ? F5 C13' C14' 105(3) . . ? F2 C13' C14' 115(4) . . ? F5 C13' Cu1 103(2) . . ? F2 C13' Cu1 95(2) . . ? C14' C13' Cu1 69(2) . . ? F1 C14' F3 137(3) . . ? F1 C14' C13' 102(3) . . ? F3 C14' C13' 113(4) . . ? F1 C14' F4 89(2) . . ? F3 C14' F4 85(2) . . ? C13' C14' F4 63(2) . . ? F1 C14' Cu1 98(2) . . ? F3 C14' Cu1 114(2) . . ? C13' C14' Cu1 74(2) . . ? F4 C14' Cu1 137.3(18) . . ? 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 C13 1.918(15) . ? Cu1 C13 1.918(15) 7_667 ? Cu1 C14' 2.37(4) . ? Cu1 C14' 2.37(4) 7_667 ? Cu1 C13' 2.44(4) 7_667 ? Cu1 C13' 2.44(4) . ? P1 C7 1.789(6) . ? P1 C7 1.789(6) 2_656 ? P1 C1 1.796(6) 2_656 ? P1 C1 1.796(6) . ? C1 C2 1.382(8) . ? C1 C6 1.387(8) . ? C2 C3 1.404(9) . ? C2 H2A 0.9300 . ? C3 C4 1.377(11) . ? C3 H3A 0.9300 . ? C4 C5 1.368(10) . ? C4 H4A 0.9300 . ? C5 C6 1.356(9) . ? C5 H5A 0.9300 . ? C6 H6A 0.9300 . ? C7 C8 1.379(8) . ? C7 C12 1.387(8) . ? C8 C9 1.356(9) . ? C8 H8A 0.9300 . ? C9 C10 1.390(10) . ? C9 H9A 0.9300 . ? C10 C11 1.359(10) . ? C10 H10A 0.9300 . ? C11 C12 1.376(9) . ? C11 H11A 0.9300 . ? C12 H12A 0.9300 . ? C13 F2 1.404(18) . ? C13 F1 1.472(19) . ? C13 C14 1.529(10) . ? C14 F4 1.34(2) . ? C14 F5 1.36(2) . ? C14 F3 1.48(2) . ? C13' F5 1.35(5) . ? C13' F2 1.29(5) . ? C13' C14' 1.526(10) . ? C14' F1 1.42(4) . ? C14' F3 1.23(4) . ? C14' F4 2.01(4) . ?