#------------------------------------------------------------------------------ #$Date: 2021-11-03 02:03:18 +0200 (Wed, 03 Nov 2021) $ #$Revision: 270220 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708681.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_7708681 loop_ _publ_author_name 'Meyer, Marco' 'Mardegan, Lorenzo' 'Tordera, Daniel' 'Prescimone, Alessandro' 'Sessolo, Michele' 'Bolink, Henk J.' 'Constable, Edwin C.' 'Housecroft, Catherine E.' _publ_section_title ; A counterion study of a series of [Cu(P^P)(N^N)][A] compounds with bis(phosphane) and 6-methyl and 6,6'-dimethyl-substituted 2,2'-bipyridine ligands for light-emitting electrochemical cells ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03239A _journal_year 2021 _chemical_formula_moiety 'C51 H44 Cu N2 O P2, B F4, 0.5(C6 H12), 0.8[C3H6O1]' _chemical_formula_sum 'C56.4 H54.8 B Cu F4 N2 O1.8 P2' _chemical_formula_weight 1001.71 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-02-20 _audit_creation_method ; Olex2 1.2 (compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-05-01 deposited with the CCDC. 2021-11-02 downloaded from the CCDC. ; _cell_angle_alpha 67.326(3) _cell_angle_beta 77.613(3) _cell_angle_gamma 85.130(3) _cell_formula_units_Z 2 _cell_length_a 11.0536(7) _cell_length_b 14.3637(9) _cell_length_c 18.0991(12) _cell_measurement_reflns_used 9351 _cell_measurement_temperature 150 _cell_measurement_theta_max 69.986 _cell_measurement_theta_min 3.408 _cell_volume 2589.8(3) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 150 _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.957 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0277 _diffrn_reflns_av_unetI/netI 0.0252 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.957 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 27941 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.957 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 70.199 _diffrn_reflns_theta_min 3.334 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.642 _exptl_absorpt_correction_T_max 0.7533 _exptl_absorpt_correction_T_min 0.6858 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0536 before and 0.0368 after correction. The Ratio of minimum to maximum transmission is 0.9104. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.285 _exptl_crystal_description block _exptl_crystal_F_000 1043 _exptl_crystal_recrystallization_method 'The material was recrystallised from a mixture of acetone and cyclohexane by solvent layering' _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.07 _refine_diff_density_max 2.280 _refine_diff_density_min -0.540 _refine_diff_density_rms 0.100 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 587 _refine_ls_number_reflns 9439 _refine_ls_number_restraints 36 _refine_ls_restrained_S_all 1.078 _refine_ls_R_factor_all 0.0613 _refine_ls_R_factor_gt 0.0583 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1162P)^2^+3.3624P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1805 _refine_ls_wR_factor_ref 0.1842 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8700 _reflns_number_total 9439 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03239a2.cif _cod_data_source_block mem043_150k_0m _cod_original_formula_sum 'C56.40 H54.80 B Cu F4 N2 O1.80 P2' _cod_database_code 7708681 _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_max 0.894 _shelx_estimated_absorpt_t_min 0.840 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C55-C56 \\sim C57-C56 \\sim C57-C52 \\sim C53-C52 \\sim C53-C54 \\sim C55-C54 with sigma of 0.02 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F2-F3 \\sim F2-F4 \\sim F3-F4 with sigma of 0.04 B1-F1 \\sim B1-F2 \\sim B1-F3 \\sim B1-F4 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C57) = Uanis(C52) = Uanis(C53) = Uanis(C54) = Uanis(C55) = Uanis(C56) 4. Others Fixed Sof: C55(0.5) H55A(0.5) H55B(0.5) C53(0.5) H53A(0.5) H53B(0.5) C57(0.5) H57A(0.5) H57B(0.5) C56(0.5) H56A(0.5) H56B(0.5) C52(0.5) H52A(0.5) H52B(0.5) C54(0.5) H54A(0.5) H54B(0.5) 5.a Secondary CH2 refined with riding coordinates: C55(H55A,H55B), C53(H53A,H53B), C57(H57A,H57B), C56(H56A,H56B), C52(H52A, H52B), C54(H54A,H54B) 5.b Aromatic/amide H refined with riding coordinates: C28(H28), C30(H30), C14(H14), C35(H35), C29(H29), C18(H18), C10(H10), C21(H21), C20(H20), C16(H16), C17(H17), C22(H22), C15(H15), C47(H47), C24(H24), C9(H9), C36(H36), C37(H37), C5(H5), C41(H41), C8(H8), C23(H23), C3(H3), C51(H51), C45(H45), C4(H4), C48(H48), C42(H42), C43(H43), C49(H49), C50(H50), C44(H44) 5.c Idealised Me refined as rotating group: C39(H39A,H39B,H39C), C12(H12A,H12B,H12C), C38(H38A,H38B,H38C), C1(H1A,H1B,H1C) ; _shelx_res_file ; TITL mem043_150k_0m_a.res in P-1 mem043_150k_0m.res created by SHELXL-2018/3 at 11:15:30 on 20-Feb-2020 REM Old TITL MEM043_150K_0m in P-1 REM SHELXT solution in P-1: R1 0.137, Rweak 0.008, Alpha 0.064 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C61 B2 O4 F2 P2 Cu CELL 1.54178 11.0536 14.3637 18.0991 67.326 77.613 85.13 ZERR 2 0.0007 0.0009 0.0012 0.003 0.003 0.003 LATT 1 SFAC B C Cu F H N O P UNIT 2 112.8 2 8 109.6 4 3.6 4 SADI C55 C56 C57 C56 C57 C52 C53 C52 C53 C54 C55 C54 SADI 0.04 F1 F2 F1 F3 F1 F4 F2 F3 F2 F4 F3 F4 SADI B1 F1 B1 F2 B1 F3 B1 F4 EADP C57 C52 C53 C54 C55 C56 L.S. 10 PLAN 10 SIZE 0.07 0.1 0.11 TEMP -123.15 BOND list 4 fmap 2 53 acta ABIN REM REM REM WGHT 0.116200 3.362400 FVAR 0.29306 CU1 3 0.124524 0.690803 0.659113 11.00000 0.02526 0.02200 = 0.03017 -0.01077 -0.00747 0.00256 P1 8 -0.043154 0.709732 0.600891 11.00000 0.02498 0.01953 = 0.03018 -0.01096 -0.00822 0.00175 P2 8 0.075776 0.604071 0.798074 11.00000 0.02680 0.02232 = 0.02873 -0.00732 -0.00788 0.00245 O1 7 -0.146870 0.713937 0.762115 11.00000 0.02926 0.02003 = 0.03137 -0.00828 -0.00935 0.00190 N2 6 0.236543 0.816341 0.631405 11.00000 0.02370 0.02523 = 0.02688 -0.00798 -0.00513 0.00049 N1 6 0.295262 0.640879 0.611412 11.00000 0.03274 0.02944 = 0.02911 -0.01268 -0.01006 0.00956 F1 4 0.442535 0.836664 0.415758 11.00000 0.10576 0.04079 = 0.06340 -0.01916 -0.01919 0.01217 C19 2 -0.134518 0.595607 0.631079 11.00000 0.02747 0.02050 = 0.03464 -0.00967 -0.00998 0.00002 C26 2 -0.189902 0.797500 0.702690 11.00000 0.02194 0.02024 = 0.03341 -0.00853 -0.00771 -0.00071 C28 2 -0.293680 0.955118 0.663466 11.00000 0.02339 0.02346 = 0.03991 -0.01347 -0.00799 0.00281 AFIX 43 H28 5 -0.340552 1.007376 0.676295 11.00000 -1.20000 AFIX 0 C6 2 0.390870 0.700775 0.599976 11.00000 0.02721 0.03671 = 0.02674 -0.00913 -0.00565 0.00627 C11 2 0.202969 0.904925 0.640677 11.00000 0.02719 0.02515 = 0.03141 -0.00980 -0.00669 0.00029 C27 2 -0.258948 0.870963 0.725640 11.00000 0.02273 0.02472 = 0.03397 -0.01161 -0.00492 -0.00141 C40 2 -0.020904 0.491206 0.837027 11.00000 0.03974 0.02268 = 0.03600 -0.00469 -0.01562 -0.00090 C13 2 -0.010496 0.753883 0.489500 11.00000 0.02979 0.01921 = 0.03055 -0.01072 -0.00791 0.00162 C34 2 -0.008397 0.682110 0.851436 11.00000 0.02768 0.02189 = 0.02803 -0.00584 -0.00338 -0.00124 C30 2 -0.192026 0.888338 0.561919 11.00000 0.02790 0.02500 = 0.03393 -0.01217 -0.00979 -0.00043 AFIX 43 H30 5 -0.170615 0.895308 0.506330 11.00000 -1.20000 AFIX 0 C14 2 -0.098735 0.754010 0.444492 11.00000 0.02994 0.02627 = 0.03743 -0.01435 -0.00923 0.00111 AFIX 43 H14 5 -0.180311 0.730853 0.472043 11.00000 -1.20000 AFIX 0 C25 2 -0.154675 0.802762 0.622306 11.00000 0.02295 0.02167 = 0.03500 -0.01210 -0.00844 -0.00050 C33 2 -0.112138 0.734133 0.823637 11.00000 0.02966 0.02418 = 0.02588 -0.00654 -0.00324 -0.00357 C7 2 0.358372 0.798678 0.609184 11.00000 0.02438 0.03441 = 0.02883 -0.00859 -0.00561 0.00234 C35 2 0.029030 0.700820 0.913325 11.00000 0.03718 0.03178 = 0.03041 -0.00878 -0.00944 0.00330 AFIX 43 H35 5 0.099049 0.666581 0.934301 11.00000 -1.20000 AFIX 0 C46 2 0.207947 0.557980 0.848470 11.00000 0.02982 0.03413 = 0.02879 -0.01095 -0.00875 0.00534 C29 2 -0.260366 0.963302 0.582832 11.00000 0.02885 0.02126 = 0.03614 -0.00842 -0.01084 0.00127 AFIX 43 H29 5 -0.284801 1.021353 0.541097 11.00000 -1.20000 AFIX 0 C18 2 0.109720 0.786840 0.448440 11.00000 0.03113 0.02191 = 0.03637 -0.01213 -0.00863 -0.00112 AFIX 43 H18 5 0.170487 0.786895 0.478424 11.00000 -1.20000 AFIX 0 C32 2 -0.178842 0.803525 0.852852 11.00000 0.03088 0.02701 = 0.02877 -0.00724 -0.00243 0.00070 C10 2 0.289531 0.975959 0.629705 11.00000 0.03527 0.02873 = 0.03937 -0.01220 -0.00874 -0.00405 AFIX 43 H10 5 0.263741 1.036897 0.637473 11.00000 -1.20000 AFIX 0 C2 2 0.320445 0.551074 0.603854 11.00000 0.04383 0.03352 = 0.03249 -0.01507 -0.01274 0.01343 C31 2 -0.291830 0.853601 0.816464 11.00000 0.03049 0.02742 = 0.03357 -0.01104 -0.00184 0.00346 C21 2 -0.155512 0.437545 0.616154 11.00000 0.04631 0.02399 = 0.04932 -0.01789 -0.01212 0.00223 AFIX 43 H21 5 -0.128086 0.393235 0.588207 11.00000 -1.20000 AFIX 0 F2 4 0.626225 0.770917 0.380161 11.00000 0.04607 0.15349 = 0.11191 0.01921 -0.02430 0.00731 C20 2 -0.095480 0.528862 0.591164 11.00000 0.03661 0.02449 = 0.03845 -0.01226 -0.00782 0.00162 AFIX 43 H20 5 -0.027103 0.546232 0.546443 11.00000 -1.20000 AFIX 0 C16 2 0.051569 0.820147 0.319545 11.00000 0.04927 0.02447 = 0.03152 -0.01035 -0.00734 0.00026 AFIX 43 H16 5 0.072624 0.842769 0.261680 11.00000 -1.20000 AFIX 0 C17 2 0.140528 0.819599 0.363618 11.00000 0.03483 0.02486 = 0.03759 -0.01136 -0.00344 -0.00397 AFIX 43 H17 5 0.222406 0.841592 0.335847 11.00000 -1.20000 AFIX 0 C22 2 -0.254430 0.410586 0.681066 11.00000 0.04450 0.02435 = 0.05395 -0.01212 -0.01366 -0.00628 AFIX 43 H22 5 -0.295214 0.348004 0.697963 11.00000 -1.20000 AFIX 0 C15 2 -0.068312 0.787568 0.360168 11.00000 0.04226 0.02714 = 0.03707 -0.01461 -0.01671 0.00317 AFIX 43 H15 5 -0.129212 0.788370 0.330018 11.00000 -1.20000 AFIX 0 C47 2 0.202944 0.469497 0.918007 11.00000 0.03912 0.04311 = 0.03655 -0.00330 -0.00872 0.01046 AFIX 43 H47 5 0.128143 0.432083 0.942007 11.00000 -1.20000 AFIX 0 C24 2 -0.235417 0.567415 0.696979 11.00000 0.02995 0.03100 = 0.04376 -0.01913 -0.00640 -0.00283 AFIX 43 H24 5 -0.263988 0.611414 0.725066 11.00000 -1.20000 AFIX 0 C9 2 0.413478 0.956895 0.607375 11.00000 0.03136 0.04062 = 0.05976 -0.01935 -0.00860 -0.00903 AFIX 43 H9 5 0.474228 1.004517 0.599667 11.00000 -1.20000 AFIX 0 C36 2 -0.035809 0.769432 0.944429 11.00000 0.04908 0.04502 = 0.03194 -0.01769 -0.01186 0.00473 AFIX 43 H36 5 -0.009853 0.781514 0.986692 11.00000 -1.20000 AFIX 0 C37 2 -0.138183 0.820450 0.914246 11.00000 0.04541 0.03667 = 0.03150 -0.01609 -0.00519 0.00630 AFIX 43 H37 5 -0.180968 0.867497 0.935808 11.00000 -1.20000 AFIX 0 C39 2 -0.328297 0.951939 0.830268 11.00000 0.04720 0.03740 = 0.03703 -0.01815 -0.00691 0.01408 AFIX 137 H39A 5 -0.257586 0.998162 0.806964 11.00000 -1.50000 H39B 5 -0.352677 0.937146 0.889000 11.00000 -1.50000 H39C 5 -0.397930 0.983344 0.803662 11.00000 -1.50000 AFIX 0 C5 2 0.512857 0.672557 0.581347 11.00000 0.03175 0.04669 = 0.04747 -0.01754 -0.00689 0.00999 AFIX 43 H5 5 0.578400 0.716878 0.572122 11.00000 -1.20000 AFIX 0 F3 4 0.532399 0.881630 0.284941 11.00000 0.20758 0.08831 = 0.05212 -0.02451 -0.03675 0.07127 C12 2 0.067562 0.924633 0.662606 11.00000 0.02745 0.02619 = 0.06219 -0.02047 -0.00272 -0.00020 AFIX 137 H12A 5 0.025144 0.918471 0.622397 11.00000 -1.50000 H12B 5 0.055510 0.992921 0.662821 11.00000 -1.50000 H12C 5 0.033323 0.875418 0.716965 11.00000 -1.50000 AFIX 0 C41 2 -0.135160 0.480738 0.890109 11.00000 0.03642 0.03306 = 0.04556 -0.00148 -0.01363 -0.00424 AFIX 43 H41 5 -0.165981 0.534084 0.907736 11.00000 -1.20000 AFIX 0 C8 2 0.448186 0.868279 0.596392 11.00000 0.02392 0.04593 = 0.05779 -0.01991 -0.00601 -0.00284 AFIX 43 H8 5 0.533195 0.854643 0.580127 11.00000 -1.20000 AFIX 0 C23 2 -0.293821 0.475497 0.721415 11.00000 0.03518 0.03609 = 0.04921 -0.01601 -0.00238 -0.01029 AFIX 43 H23 5 -0.361723 0.456962 0.766437 11.00000 -1.20000 AFIX 0 C38 2 -0.401556 0.778808 0.857262 11.00000 0.02794 0.04483 = 0.04456 -0.00695 0.00158 -0.00060 AFIX 137 H38A 5 -0.470074 0.804416 0.828182 11.00000 -1.50000 H38B 5 -0.429094 0.771737 0.914363 11.00000 -1.50000 H38C 5 -0.374972 0.712916 0.855072 11.00000 -1.50000 AFIX 0 C1 2 0.213787 0.489694 0.608923 11.00000 0.05842 0.03762 = 0.06349 -0.03139 -0.02144 0.01287 AFIX 137 H1A 5 0.138058 0.509832 0.638703 11.00000 -1.50000 H1B 5 0.230238 0.417990 0.637705 11.00000 -1.50000 H1C 5 0.203277 0.501099 0.553679 11.00000 -1.50000 AFIX 0 C3 2 0.441394 0.517373 0.588237 11.00000 0.05490 0.04031 = 0.04123 -0.01924 -0.01517 0.02370 AFIX 43 H3 5 0.456932 0.452428 0.585831 11.00000 -1.20000 AFIX 0 C51 2 0.318198 0.610324 0.814156 11.00000 0.04036 0.05322 = 0.03748 -0.01095 -0.01320 -0.00783 AFIX 43 H51 5 0.322672 0.670474 0.766755 11.00000 -1.20000 AFIX 0 F4 4 0.459438 0.724693 0.358492 11.00000 0.12075 0.11701 = 0.23719 -0.12705 -0.05705 -0.00216 C45 2 0.022772 0.412363 0.811825 11.00000 0.07180 0.03108 = 0.05117 -0.01515 -0.01632 0.00256 AFIX 43 H45 5 0.100506 0.418210 0.775652 11.00000 -1.20000 AFIX 0 C4 2 0.538142 0.578951 0.576329 11.00000 0.04034 0.05366 = 0.05046 -0.02148 -0.00920 0.02197 AFIX 43 H4 5 0.621312 0.557534 0.564801 11.00000 -1.20000 AFIX 0 C48 2 0.307469 0.436408 0.951919 11.00000 0.05036 0.06166 = 0.04322 -0.01002 -0.01764 0.02097 AFIX 43 H48 5 0.303051 0.377099 0.999991 11.00000 -1.20000 AFIX 0 C42 2 -0.204566 0.393510 0.917590 11.00000 0.04772 0.04406 = 0.06161 0.00487 -0.02515 -0.01545 AFIX 43 H42 5 -0.282175 0.387519 0.953914 11.00000 -1.20000 AFIX 0 C43 2 -0.161404 0.315461 0.892413 11.00000 0.08326 0.03859 = 0.07308 0.00301 -0.04583 -0.02244 AFIX 43 H43 5 -0.209064 0.255849 0.910960 11.00000 -1.20000 AFIX 0 C49 2 0.416756 0.487887 0.917183 11.00000 0.04341 0.08379 = 0.05431 -0.03354 -0.02701 0.02303 AFIX 43 H49 5 0.488305 0.463501 0.940137 11.00000 -1.20000 AFIX 0 C50 2 0.422559 0.576003 0.848175 11.00000 0.03766 0.07986 = 0.05430 -0.02316 -0.01546 -0.00768 AFIX 43 H50 5 0.497839 0.612769 0.824261 11.00000 -1.20000 AFIX 0 C44 2 -0.046947 0.325013 0.839393 11.00000 0.11301 0.03082 = 0.07220 -0.01673 -0.04458 -0.00312 AFIX 43 H44 5 -0.016427 0.271427 0.821998 11.00000 -1.20000 AFIX 0 B1 1 0.517416 0.803599 0.358585 11.00000 0.07006 0.03278 = 0.06771 -0.02572 -0.03727 0.01434 C55 2 0.213062 0.976190 0.978420 10.50000 0.08620 0.07918 = 0.09499 -0.02974 -0.02601 0.02407 AFIX 23 H55A 5 0.152387 0.923191 1.015580 10.50000 -1.20000 H55B 5 0.258814 0.994866 1.012080 10.50000 -1.20000 AFIX 0 C53 2 0.109885 1.041380 0.874493 10.50000 0.08620 0.07918 = 0.09499 -0.02974 -0.02601 0.02407 AFIX 23 H53A 5 0.034083 1.000323 0.903055 10.50000 -1.20000 H53B 5 0.082346 1.107143 0.837811 10.50000 -1.20000 AFIX 0 C57 2 0.261063 0.918616 0.866288 10.50000 0.08620 0.07918 = 0.09499 -0.02974 -0.02601 0.02407 AFIX 23 H57A 5 0.218457 0.852558 0.891726 10.50000 -1.20000 H57B 5 0.332224 0.914063 0.824011 10.50000 -1.20000 AFIX 0 C56 2 0.302478 0.936081 0.921923 10.50000 0.08620 0.07918 = 0.09499 -0.02974 -0.02601 0.02407 AFIX 23 H56A 5 0.371529 0.984762 0.893812 10.50000 -1.20000 H56B 5 0.337808 0.872295 0.956066 10.50000 -1.20000 AFIX 0 C52 2 0.173399 0.997765 0.826070 10.50000 0.08620 0.07918 = 0.09499 -0.02974 -0.02601 0.02407 AFIX 23 H52A 5 0.220903 1.049899 0.776948 10.50000 -1.20000 H52B 5 0.114887 0.966581 0.807943 10.50000 -1.20000 AFIX 0 C54 2 0.150648 1.060986 0.932841 10.50000 0.08620 0.07918 = 0.09499 -0.02974 -0.02601 0.02407 AFIX 23 H54A 5 0.079444 1.077636 0.969353 10.50000 -1.20000 H54B 5 0.207207 1.119661 0.906762 10.50000 -1.20000 AFIX 0 HKLF 4 REM mem043_150k_0m_a.res in P-1 REM wR2 = 0.1842, GooF = S = 1.047, Restrained GooF = 1.078 for all data REM R1 = 0.0583 for 8700 Fo > 4sig(Fo) and 0.0613 for all 9439 data REM 587 parameters refined using 36 restraints END WGHT 0.1163 3.3794 REM Highest difference peak 2.280, deepest hole -0.540, 1-sigma level 0.100 Q1 1 0.2088 0.9803 0.9242 11.00000 0.05 2.28 Q2 1 0.1918 0.9602 0.9994 11.00000 0.05 1.95 Q3 1 0.2932 0.9001 0.8981 11.00000 0.05 1.86 Q4 1 0.0686 1.0376 0.8849 11.00000 0.05 1.07 Q5 1 0.1675 1.0749 0.8433 11.00000 0.05 0.98 Q6 1 0.4414 0.7966 0.3120 11.00000 0.05 0.81 Q7 1 0.5360 0.8362 0.4134 11.00000 0.05 0.70 Q8 1 0.3272 0.9628 0.9167 11.00000 0.05 0.59 Q9 1 0.6229 0.8737 0.2840 11.00000 0.05 0.53 Q10 1 0.2448 0.9423 0.8437 11.00000 0.05 0.47 ; _shelx_res_checksum 68572 _shelx_hkl_file ; -1 0 0 716.93 28.30 -1 0 0 694.43 27.30 1 0 0 720.43 24.60 1 0 0 749.82 26.90 1 0 0 704.43 26.00 1 0 0 749.92 27.30 -2 0 0 28.80 1.50 -2 0 0 29.00 1.40 -2 0 0 29.60 1.10 2 0 0 30.40 1.50 2 0 0 30.00 1.20 2 0 0 29.40 1.20 2 0 0 28.60 1.20 2 0 0 28.70 1.20 2 0 0 29.40 1.10 -3 0 0 454.25 17.80 -3 0 0 417.46 19.50 -3 0 0 467.15 17.40 -3 0 0 452.55 14.40 3 0 0 456.45 16.30 3 0 0 437.96 16.80 3 0 0 457.55 14.10 3 0 0 450.35 17.30 3 0 0 431.16 15.40 -4 0 0 41.50 2.40 -4 0 0 41.60 2.20 -4 0 0 43.30 2.10 -4 0 0 43.50 2.50 -4 0 0 42.50 1.60 4 0 0 44.10 1.60 -5 0 0 35.50 2.00 -5 0 0 36.70 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4.90 -3 5 0 291.77 13.50 -3 5 0 290.07 12.00 -3 5 0 300.37 11.80 -3 5 0 294.77 9.70 -3 5 0 304.77 12.80 2 -5 0 34.30 1.50 -2 5 0 30.30 1.90 -2 5 0 35.00 2.00 -2 5 0 32.90 2.10 -2 5 0 34.60 1.30 -2 5 0 36.00 1.80 1 -5 0 28.10 1.30 -1 5 0 26.40 1.50 -1 5 0 26.80 1.20 -1 5 0 25.70 1.70 -1 5 0 30.30 1.50 -1 5 0 29.10 1.70 0 -5 0 2.40 0.40 0 5 0 3.70 0.50 0 5 0 4.00 0.60 0 5 0 3.90 0.70 -1 -5 0 416.16 13.90 1 5 0 423.16 16.10 1 5 0 423.66 15.10 1 5 0 427.86 13.90 1 5 0 448.26 17.80 -2 -5 0 485.35 18.50 -2 -5 0 470.05 15.70 2 5 0 488.25 18.30 2 5 0 494.95 17.70 2 5 0 472.85 15.70 2 5 0 480.75 17.10 -3 -5 0 69.19 3.10 -3 -5 0 62.99 2.60 3 5 0 67.39 2.80 3 5 0 62.19 2.60 -4 -5 0 26.20 1.40 -4 -5 0 29.50 1.60 4 5 0 30.00 1.50 -5 -5 0 9.70 0.80 5 5 0 8.70 0.90 -6 -5 0 24.30 1.40 -7 -5 0 31.10 1.80 -8 -5 0 17.40 1.00 -8 -5 0 20.00 1.10 -9 -5 0 33.00 1.50 -9 -5 0 28.70 1.30 -10 -5 0 6.70 0.60 -10 -5 0 6.40 0.60 -11 -5 0 8.60 0.60 -11 -5 0 8.40 0.70 -12 -5 0 42.00 1.50 -12 -5 0 42.10 1.20 -12 -5 0 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0.20 -7 8 0 2.30 0.30 -7 8 0 2.60 0.40 -7 8 0 2.80 0.30 6 -8 0 70.29 2.70 -6 8 0 65.89 2.50 -6 8 0 69.69 2.30 5 -8 0 7.80 0.70 -5 8 0 6.90 0.50 4 -8 0 367.46 11.80 -4 8 0 365.76 16.00 -4 8 0 352.36 11.30 -3 8 0 0.60 0.60 -3 8 0 0.00 0.30 -2 8 0 11.80 1.40 -2 8 0 12.20 0.80 -1 8 0 98.29 5.10 -1 8 0 104.19 3.80 0 8 0 372.66 9.90 0 8 0 387.46 12.40 0 8 0 364.16 16.00 0 8 0 363.56 9.90 1 8 0 90.69 3.50 2 8 0 0.20 0.40 3 8 0 164.58 6.00 3 8 0 164.68 5.30 4 8 0 0.60 0.30 4 8 0 0.20 0.40 5 8 0 13.10 1.20 5 8 0 13.10 0.80 -6 -8 0 0.50 0.40 6 8 0 0.30 0.30 -7 -8 0 36.40 1.70 7 8 0 36.30 1.60 -8 -8 0 94.19 3.40 8 8 0 89.89 3.30 -9 -8 0 29.90 1.40 9 8 0 33.20 1.40 -10 -8 0 0.40 0.30 10 8 0 -0.10 0.30 -11 -8 0 17.00 0.80 -10 9 0 37.30 1.40 -10 9 0 40.70 1.30 -9 9 0 6.70 0.40 -9 9 0 6.70 0.40 -9 9 0 6.80 0.50 -8 9 0 1.90 0.30 -8 9 0 1.40 0.30 -8 9 0 1.70 0.30 -7 9 0 157.88 5.00 -7 9 0 160.28 4.70 -7 9 0 163.68 5.20 -6 9 0 5.90 0.40 -6 9 0 6.00 0.50 -6 9 0 6.30 0.60 5 -9 0 0.50 0.30 -5 9 0 0.50 0.20 4 -9 0 23.20 1.20 3 -9 0 1.40 0.40 -3 9 0 1.30 0.70 -2 9 0 23.10 2.00 -2 9 0 24.80 1.30 -1 9 0 15.90 1.00 -1 9 0 14.70 1.50 -1 9 0 14.30 0.80 0 9 0 45.30 2.00 0 9 0 44.20 1.20 0 9 0 41.30 1.20 0 9 0 41.20 1.60 1 9 0 173.68 6.00 1 9 0 159.48 5.30 1 9 0 159.28 4.50 2 9 0 171.38 5.60 2 9 0 176.58 6.40 3 9 0 64.99 2.90 3 9 0 61.09 2.20 4 9 0 12.10 0.80 4 9 0 10.00 1.20 5 9 0 27.10 1.40 5 9 0 26.20 1.20 6 9 0 51.49 2.20 6 9 0 47.60 1.90 -7 -9 0 104.19 3.80 7 9 0 104.39 3.60 -8 -9 0 50.49 2.10 8 9 0 52.59 2.00 -9 -9 0 0.60 0.40 9 9 0 1.60 0.40 -10 -9 0 1.60 0.30 -10 10 0 50.79 1.80 -10 10 0 55.89 1.60 -9 10 0 6.90 0.40 -9 10 0 7.00 0.50 -8 10 0 0.80 0.30 -8 10 0 1.70 0.30 -8 10 0 1.40 0.20 -7 10 0 0.50 0.20 -7 10 0 0.10 0.20 -7 10 0 0.50 0.20 -6 10 0 0.00 0.20 -6 10 0 0.00 0.20 -6 10 0 0.60 0.30 -5 10 0 131.59 3.90 -5 10 0 126.99 4.10 -5 10 0 131.19 4.30 4 -10 0 28.70 1.60 -4 10 0 31.20 1.20 -4 10 0 31.60 1.10 -4 10 0 31.90 1.30 -4 10 0 29.10 1.30 -4 10 0 30.20 1.40 3 -10 0 97.99 3.70 -3 10 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15 -0.0399 -0.0596 11 6 16 0.0216 0.0165 11 7 0 0.1236 0.0945 11 7 1 -0.1195 0.1092 11 7 2 -0.4571 0.0109 11 7 3 -0.5547 -0.0493 11 7 4 -0.3685 -0.0265 11 7 5 -0.2517 -0.0087 11 7 6 -0.2003 -0.0098 11 7 7 0.0634 0.0005 11 7 8 0.4136 -0.0081 11 7 9 0.4907 -0.0277 11 7 10 0.2582 -0.0068 11 7 11 -0.0625 0.0171 11 7 12 -0.3045 -0.0030 11 7 13 -0.4101 -0.0158 11 7 14 -0.3983 -0.0104 11 7 15 -0.3181 -0.0496 11 8 0 0.5512 -0.0530 11 8 1 0.3950 0.0282 11 8 2 0.1993 0.1110 11 8 3 -0.0009 0.0779 11 8 4 -0.1003 -0.0007 11 8 5 -0.1606 -0.0145 11 8 6 -0.3850 -0.0006 11 8 7 -0.6327 -0.0122 11 8 8 -0.5789 -0.0172 11 8 9 -0.2544 -0.0116 11 8 10 0.0723 -0.0185 11 8 11 0.2330 -0.0091 11 8 12 0.1634 0.0173 11 8 13 -0.0555 0.0132 11 8 14 -0.2142 -0.0035 11 9 2 0.3233 -0.0761 11 9 3 0.1586 0.0061 11 9 4 0.0758 0.0670 11 9 5 0.1968 0.0392 11 9 6 0.3217 0.0130 11 9 7 0.1141 0.0273 11 9 8 -0.3302 0.0147 11 9 9 -0.5953 -0.0199 11 9 10 -0.5518 -0.0207 11 9 11 -0.3455 -0.0026 11 9 12 -0.0986 0.0090 11 9 13 0.0478 0.0213 11 10 3 0.1808 -0.1040 11 10 4 -0.0016 -0.1051 11 10 5 -0.1905 -0.0146 11 10 6 -0.0734 0.0216 11 10 7 0.2967 0.0094 11 10 8 0.4350 0.0319 11 10 9 0.1244 0.0390 11 10 10 -0.2699 -0.0083 11 10 11 -0.4122 -0.0326 12 -6 0 -0.2575 -0.1247 12 -6 1 -0.4149 -0.0538 12 -6 2 -0.4331 0.0099 12 -6 3 -0.1677 0.0086 12 -5 0 0.3194 -0.0377 12 -5 1 0.1738 -0.0989 12 -5 2 -0.1281 -0.0614 12 -5 3 -0.4031 0.0088 12 -5 4 -0.3542 0.0294 12 -5 5 -0.0742 -0.0121 12 -4 0 0.0534 0.0721 12 -4 1 0.3063 -0.0120 12 -4 2 0.5255 -0.0619 12 -4 3 0.4689 -0.0466 12 -4 4 0.1587 0.0020 12 -4 5 -0.0129 0.0421 12 -4 6 0.0875 0.0283 12 -4 7 0.1150 -0.0221 12 -3 0 0.0011 0.0602 12 -3 1 -0.2378 0.0686 12 -3 2 -0.2102 0.0052 12 -3 3 0.1771 -0.0353 12 -3 4 0.5201 -0.0303 12 -3 5 0.4888 -0.0158 12 -3 6 0.3408 0.0085 12 -3 7 0.3782 0.0284 12 -3 8 0.3992 0.0113 12 -2 0 0.3842 -0.0245 12 -2 1 0.3944 0.0125 12 -2 2 -0.0652 0.0432 12 -2 3 -0.5052 0.0145 12 -2 4 -0.4397 -0.0113 12 -2 5 -0.0506 -0.0050 12 -2 6 0.1622 -0.0107 12 -2 7 0.1723 -0.0214 12 -2 8 0.2847 -0.0066 12 -2 9 0.4444 0.0067 12 -1 0 -0.2724 0.0307 12 -1 1 0.2734 -0.0089 12 -1 2 0.7058 -0.0179 12 -1 3 0.5329 0.0051 12 -1 4 -0.0220 0.0020 12 -1 5 -0.3886 -0.0042 12 -1 6 -0.3750 0.0144 12 -1 7 -0.2657 0.0169 12 -1 8 -0.2346 -0.0035 12 -1 9 -0.0966 -0.0064 12 -1 10 0.1933 0.0044 12 0 0 -0.4326 -0.0006 12 0 1 -0.6837 0.0276 12 0 2 -0.2928 0.0072 12 0 3 0.4091 -0.0121 12 0 4 0.8168 -0.0079 12 0 5 0.7232 -0.0134 12 0 6 0.3555 -0.0191 12 0 7 0.0307 -0.0017 12 0 8 -0.1744 0.0136 12 0 9 -0.3237 0.0128 12 0 10 -0.3057 0.0129 12 0 11 -0.0345 0.0101 12 1 0 0.4923 -0.0247 12 1 1 0.0160 -0.0015 12 1 2 -0.6360 0.0077 12 1 3 -0.8370 -0.0012 12 1 4 -0.4132 -0.0021 12 1 5 0.2990 0.0044 12 1 6 0.8125 -0.0038 12 1 7 0.8562 -0.0181 12 1 8 0.5753 -0.0220 12 1 9 0.2299 -0.0160 12 1 10 -0.0835 0.0024 12 1 11 -0.2272 0.0194 12 1 12 -0.0771 0.0028 12 2 0 0.4435 -0.0368 12 2 1 0.8201 -0.0153 12 2 2 0.7375 0.0129 12 2 3 0.0784 0.0043 12 2 4 -0.7075 -0.0133 12 2 5 -0.9850 -0.0046 12 2 6 -0.5162 0.0105 12 2 7 0.2374 0.0116 12 2 8 0.6293 0.0078 12 2 9 0.5787 -0.0053 12 2 10 0.3654 -0.0189 12 2 11 0.1069 0.0074 12 2 12 -0.0733 0.0488 12 2 13 -0.0145 0.0258 12 3 0 -0.3849 0.0356 12 3 1 -0.0108 -0.0217 12 3 2 0.5840 -0.0219 12 3 3 1.0492 0.0140 12 3 4 0.9204 0.0113 12 3 5 0.1087 -0.0108 12 3 6 -0.7202 -0.0028 12 3 7 -0.7752 0.0090 12 3 8 -0.2021 0.0049 12 3 9 0.2105 0.0124 12 3 10 0.2232 0.0142 12 3 11 0.1377 -0.0065 12 3 12 0.0554 0.0156 12 3 13 -0.0097 0.0846 12 4 0 -0.4651 0.0116 12 4 1 -0.7386 0.0488 12 4 2 -0.6158 0.0006 12 4 3 -0.1549 -0.0310 12 4 4 0.5249 -0.0033 12 4 5 1.0094 0.0069 12 4 6 0.7551 -0.0125 12 4 7 -0.0141 -0.0025 12 4 8 -0.3904 0.0134 12 4 9 -0.1207 -0.0055 12 4 10 0.1471 -0.0135 12 4 11 0.0712 -0.0002 12 4 12 -0.0637 -0.0145 12 4 13 -0.0881 -0.0141 12 4 14 -0.0393 0.0524 12 5 0 0.3527 -0.0698 12 5 1 -0.0984 -0.0252 12 5 2 -0.6168 0.0302 12 5 3 -0.8019 0.0081 12 5 4 -0.6975 -0.0348 12 5 5 -0.3041 -0.0199 12 5 6 0.2866 -0.0000 12 5 7 0.5722 -0.0208 12 5 8 0.3227 -0.0201 12 5 9 0.0460 0.0103 12 5 10 0.1339 0.0017 12 5 11 0.2881 -0.0251 12 5 12 0.1990 -0.0157 12 5 13 0.0017 -0.0130 12 6 1 0.5048 -0.0112 12 6 2 0.3636 0.0089 12 6 3 -0.0686 0.0295 12 6 4 -0.3441 0.0102 12 6 5 -0.4640 -0.0271 12 6 6 -0.4832 -0.0195 12 6 7 -0.2882 0.0097 12 6 8 0.0096 -0.0057 12 6 9 0.1591 -0.0290 12 6 10 0.1821 -0.0066 12 6 11 0.2336 0.0088 12 6 12 0.2993 -0.0120 12 6 13 0.2846 -0.0078 12 7 3 0.4046 0.0554 12 7 4 0.2829 0.0497 12 7 5 0.1912 0.0137 12 7 6 0.1471 -0.0101 12 7 7 0.0180 -0.0056 12 7 8 -0.1298 0.0216 12 7 9 -0.1460 0.0251 12 7 10 -0.0049 -0.0050 12 7 11 0.1736 -0.0132 12 7 12 0.2392 0.0022 12 8 6 0.2216 -0.0015 12 8 7 0.3639 -0.0038 12 8 8 0.3784 0.0098 12 8 9 0.2440 0.0179 12 8 10 0.0917 0.0286 13 -3 2 -0.0100 -0.0271 13 -3 3 -0.0427 0.0346 13 -3 4 0.0278 0.0666 13 -2 2 -0.0142 -0.0689 13 -2 3 0.0632 -0.0540 13 -2 4 0.1208 -0.0184 13 -2 5 0.1502 0.0231 13 -2 6 0.0878 0.0407 13 -1 1 -0.3053 0.0123 13 -1 2 -0.4036 0.0199 13 -1 3 -0.3146 -0.0017 13 -1 4 -0.1438 -0.0229 13 -1 5 0.0538 -0.0264 13 -1 6 0.1424 -0.0122 13 -1 7 0.1159 0.0010 13 0 1 0.3500 -0.0276 13 0 2 0.0218 -0.0176 13 0 3 -0.2721 0.0226 13 0 4 -0.3958 0.0317 13 0 5 -0.3497 0.0160 13 0 6 -0.2049 0.0068 13 0 7 -0.1143 0.0050 13 0 8 -0.0647 -0.0056 13 1 1 0.1900 0.0405 13 1 2 0.4555 -0.0130 13 1 3 0.3751 -0.0251 13 1 4 0.0918 0.0019 13 1 5 -0.1361 0.0159 13 1 6 -0.2127 0.0092 13 1 7 -0.2475 0.0151 13 1 8 -0.3263 0.0315 13 1 9 -0.2976 0.0221 13 2 1 -0.4662 0.0282 13 2 2 -0.3376 0.0161 13 2 3 0.0651 -0.0025 13 2 4 0.3380 -0.0089 13 2 5 0.2680 -0.0002 13 2 6 0.0979 0.0025 13 2 7 0.0634 -0.0137 13 2 8 -0.0029 -0.0160 13 2 9 -0.2399 0.0154 13 2 10 -0.3530 0.0295 13 3 2 -0.3923 0.0154 13 3 3 -0.6386 -0.0110 13 3 4 -0.4582 -0.0096 13 3 5 -0.0461 -0.0007 13 3 6 0.1124 0.0010 13 3 7 0.0348 0.0054 13 3 8 0.0689 -0.0074 13 3 9 0.1368 -0.0307 13 3 10 -0.0266 -0.0137 13 4 4 -0.3347 -0.0075 13 4 5 -0.5055 -0.0086 13 4 6 -0.2792 0.0043 13 4 7 -0.0617 -0.0053 13 4 8 -0.0958 -0.0027 13 4 9 -0.1194 0.0074 0 0 0 0.0 0.0 ; _shelx_fab_checksum 63378 _olex2_date_sample_data_collection 2020-02-19 _olex2_date_sample_submission 2020-01-24 _olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems' _olex2_exptl_crystal_mounting_method 'The crystal was mounted on a mylar loop in perfluoroether oil' _olex2_submission_original_sample_id MEM043_150K _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.12452(4) 0.69080(3) 0.65911(2) 0.02536(14) Uani 1 1 d . . . . . P1 P -0.04315(6) 0.70973(5) 0.60089(4) 0.02408(17) Uani 1 1 d . . . . . P2 P 0.07578(6) 0.60407(5) 0.79807(4) 0.02643(18) Uani 1 1 d . . . . . O1 O -0.14687(18) 0.71394(14) 0.76211(12) 0.0269(4) Uani 1 1 d . . . . . N2 N 0.2365(2) 0.81634(17) 0.63140(14) 0.0259(5) Uani 1 1 d . . . . . N1 N 0.2953(2) 0.64088(18) 0.61141(14) 0.0299(5) Uani 1 1 d . . . . . F1 F 0.4425(3) 0.83666(18) 0.41576(16) 0.0705(7) Uani 1 1 d D . . . . C19 C -0.1345(3) 0.5956(2) 0.63108(17) 0.0271(6) Uani 1 1 d . . . . . C26 C -0.1899(2) 0.7975(2) 0.70269(17) 0.0253(5) Uani 1 1 d . . . . . C28 C -0.2937(3) 0.9551(2) 0.66347(18) 0.0284(6) Uani 1 1 d . . . . . H28 H -0.340552 1.007376 0.676295 0.034 Uiso 1 1 calc R . . . . C6 C 0.3909(3) 0.7008(2) 0.59998(17) 0.0314(6) Uani 1 1 d . . . . . C11 C 0.2030(3) 0.9049(2) 0.64068(17) 0.0281(6) Uani 1 1 d . . . . . C27 C -0.2589(2) 0.8710(2) 0.72564(17) 0.0270(6) Uani 1 1 d . . . . . C40 C -0.0209(3) 0.4912(2) 0.83703(19) 0.0334(6) Uani 1 1 d . . . . . C13 C -0.0105(3) 0.75388(19) 0.48950(17) 0.0259(5) Uani 1 1 d . . . . . C34 C -0.0084(3) 0.6821(2) 0.85144(17) 0.0272(6) Uani 1 1 d . . . . . C30 C -0.1920(3) 0.8883(2) 0.56192(18) 0.0280(6) Uani 1 1 d . . . . . H30 H -0.170615 0.895308 0.506330 0.034 Uiso 1 1 calc R . . . . C14 C -0.0987(3) 0.7540(2) 0.44449(18) 0.0302(6) Uani 1 1 d . . . . . H14 H -0.180311 0.730853 0.472043 0.036 Uiso 1 1 calc R . . . . C25 C -0.1547(2) 0.8028(2) 0.62231(17) 0.0256(5) Uani 1 1 d . . . . . C33 C -0.1121(3) 0.7341(2) 0.82364(17) 0.0276(6) Uani 1 1 d . . . . . C7 C 0.3584(3) 0.7987(2) 0.60918(17) 0.0303(6) Uani 1 1 d . . . . . C35 C 0.0290(3) 0.7008(2) 0.91332(18) 0.0338(6) Uani 1 1 d . . . . . H35 H 0.099049 0.666581 0.934301 0.041 Uiso 1 1 calc R . . . . C46 C 0.2079(3) 0.5580(2) 0.84847(17) 0.0311(6) Uani 1 1 d . . . . . C29 C -0.2604(3) 0.9633(2) 0.58283(18) 0.0289(6) Uani 1 1 d . . . . . H29 H -0.284801 1.021353 0.541097 0.035 Uiso 1 1 calc R . . . . C18 C 0.1097(3) 0.7868(2) 0.44844(18) 0.0291(6) Uani 1 1 d . . . . . H18 H 0.170487 0.786895 0.478424 0.035 Uiso 1 1 calc R . . . . C32 C -0.1788(3) 0.8035(2) 0.85285(17) 0.0305(6) Uani 1 1 d . . . . . C10 C 0.2895(3) 0.9760(2) 0.62970(19) 0.0342(6) Uani 1 1 d . . . . . H10 H 0.263741 1.036897 0.637473 0.041 Uiso 1 1 calc R . . . . C2 C 0.3204(3) 0.5511(2) 0.60385(19) 0.0358(7) Uani 1 1 d . . . . . C31 C -0.2918(3) 0.8536(2) 0.81646(18) 0.0316(6) Uani 1 1 d . . . . . C21 C -0.1555(3) 0.4375(2) 0.6162(2) 0.0383(7) Uani 1 1 d . . . . . H21 H -0.128086 0.393235 0.588207 0.046 Uiso 1 1 calc R . . . . F2 F 0.6262(3) 0.7709(3) 0.3802(2) 0.1242(16) Uani 1 1 d D . . . . C20 C -0.0955(3) 0.5289(2) 0.59116(19) 0.0331(6) Uani 1 1 d . . . . . H20 H -0.027103 0.546232 0.546443 0.040 Uiso 1 1 calc R . . . . C16 C 0.0516(3) 0.8201(2) 0.31955(19) 0.0353(7) Uani 1 1 d . . . . . H16 H 0.072624 0.842769 0.261680 0.042 Uiso 1 1 calc R . . . . C17 C 0.1405(3) 0.8196(2) 0.36362(19) 0.0329(6) Uani 1 1 d . . . . . H17 H 0.222406 0.841592 0.335847 0.039 Uiso 1 1 calc R . . . . C22 C -0.2544(3) 0.4106(2) 0.6811(2) 0.0407(7) Uani 1 1 d . . . . . H22 H -0.295214 0.348004 0.697963 0.049 Uiso 1 1 calc R . . . . C15 C -0.0683(3) 0.7876(2) 0.36017(19) 0.0335(6) Uani 1 1 d . . . . . H15 H -0.129212 0.788370 0.330018 0.040 Uiso 1 1 calc R . . . . C47 C 0.2029(3) 0.4695(3) 0.9180(2) 0.0437(8) Uani 1 1 d . . . . . H47 H 0.128143 0.432083 0.942007 0.052 Uiso 1 1 calc R . . . . C24 C -0.2354(3) 0.5674(2) 0.69698(19) 0.0333(6) Uani 1 1 d . . . . . H24 H -0.263988 0.611414 0.725066 0.040 Uiso 1 1 calc R . . . . C9 C 0.4135(3) 0.9569(3) 0.6074(2) 0.0433(8) Uani 1 1 d . . . . . H9 H 0.474228 1.004517 0.599667 0.052 Uiso 1 1 calc R . . . . C36 C -0.0358(3) 0.7694(3) 0.94443(19) 0.0407(7) Uani 1 1 d . . . . . H36 H -0.009853 0.781514 0.986692 0.049 Uiso 1 1 calc R . . . . C37 C -0.1382(3) 0.8205(2) 0.91425(19) 0.0377(7) Uani 1 1 d . . . . . H37 H -0.180968 0.867497 0.935808 0.045 Uiso 1 1 calc R . . . . C39 C -0.3283(3) 0.9519(2) 0.8303(2) 0.0404(7) Uani 1 1 d . . . . . H39A H -0.257586 0.998162 0.806964 0.061 Uiso 1 1 calc GR . . . . H39B H -0.352677 0.937146 0.889000 0.061 Uiso 1 1 calc GR . . . . H39C H -0.397930 0.983344 0.803662 0.061 Uiso 1 1 calc GR . . . . C5 C 0.5129(3) 0.6726(3) 0.5813(2) 0.0428(8) Uani 1 1 d . . . . . H5 H 0.578400 0.716878 0.572122 0.051 Uiso 1 1 calc R . . . . F3 F 0.5324(5) 0.8816(3) 0.28494(17) 0.1193(16) Uani 1 1 d D . . . . C12 C 0.0676(3) 0.9246(2) 0.6626(2) 0.0384(7) Uani 1 1 d . . . . . H12A H 0.025144 0.918471 0.622397 0.058 Uiso 1 1 calc GR . . . . H12B H 0.055510 0.992921 0.662821 0.058 Uiso 1 1 calc GR . . . . H12C H 0.033323 0.875418 0.716965 0.058 Uiso 1 1 calc GR . . . . C41 C -0.1352(3) 0.4807(3) 0.8901(2) 0.0413(7) Uani 1 1 d . . . . . H41 H -0.165981 0.534084 0.907736 0.050 Uiso 1 1 calc R . . . . C8 C 0.4482(3) 0.8683(3) 0.5964(2) 0.0426(8) Uani 1 1 d . . . . . H8 H 0.533195 0.854643 0.580127 0.051 Uiso 1 1 calc R . . . . C23 C -0.2938(3) 0.4755(3) 0.7214(2) 0.0405(7) Uani 1 1 d . . . . . H23 H -0.361723 0.456962 0.766437 0.049 Uiso 1 1 calc R . . . . C38 C -0.4016(3) 0.7788(3) 0.8573(2) 0.0435(8) Uani 1 1 d . . . . . H38A H -0.470074 0.804416 0.828182 0.065 Uiso 1 1 calc GR . . . . H38B H -0.429094 0.771737 0.914363 0.065 Uiso 1 1 calc GR . . . . H38C H -0.374972 0.712916 0.855072 0.065 Uiso 1 1 calc GR . . . . C1 C 0.2138(4) 0.4897(3) 0.6089(2) 0.0487(9) Uani 1 1 d . . . . . H1A H 0.138058 0.509832 0.638703 0.073 Uiso 1 1 calc GR . . . . H1B H 0.230238 0.417990 0.637705 0.073 Uiso 1 1 calc GR . . . . H1C H 0.203277 0.501099 0.553679 0.073 Uiso 1 1 calc GR . . . . C3 C 0.4414(4) 0.5174(3) 0.5882(2) 0.0449(8) Uani 1 1 d . . . . . H3 H 0.456932 0.452428 0.585831 0.054 Uiso 1 1 calc R . . . . C51 C 0.3182(3) 0.6103(3) 0.8142(2) 0.0442(8) Uani 1 1 d . . . . . H51 H 0.322672 0.670474 0.766755 0.053 Uiso 1 1 calc R . . . . F4 F 0.4594(4) 0.7247(3) 0.3585(3) 0.1362(18) Uani 1 1 d D . . . . C45 C 0.0228(4) 0.4124(3) 0.8118(2) 0.0510(9) Uani 1 1 d . . . . . H45 H 0.100506 0.418210 0.775652 0.061 Uiso 1 1 calc R . . . . C4 C 0.5381(3) 0.5790(3) 0.5763(2) 0.0489(9) Uani 1 1 d . . . . . H4 H 0.621312 0.557534 0.564801 0.059 Uiso 1 1 calc R . . . . C48 C 0.3075(4) 0.4364(3) 0.9519(2) 0.0547(10) Uani 1 1 d . . . . . H48 H 0.303051 0.377099 0.999991 0.066 Uiso 1 1 calc R . . . . C42 C -0.2046(4) 0.3935(3) 0.9176(3) 0.0555(10) Uani 1 1 d . . . . . H42 H -0.282175 0.387519 0.953914 0.067 Uiso 1 1 calc R . . . . C43 C -0.1614(5) 0.3155(3) 0.8924(3) 0.0661(13) Uani 1 1 d . . . . . H43 H -0.209064 0.255849 0.910960 0.079 Uiso 1 1 calc R . . . . C49 C 0.4168(4) 0.4879(4) 0.9172(3) 0.0568(10) Uani 1 1 d . . . . . H49 H 0.488305 0.463501 0.940137 0.068 Uiso 1 1 calc R . . . . C50 C 0.4226(4) 0.5760(4) 0.8482(3) 0.0564(10) Uani 1 1 d . . . . . H50 H 0.497839 0.612769 0.824261 0.068 Uiso 1 1 calc R . . . . C44 C -0.0469(6) 0.3250(3) 0.8394(3) 0.0684(14) Uani 1 1 d . . . . . H44 H -0.016427 0.271427 0.821998 0.082 Uiso 1 1 calc R . . . . B1 B 0.5174(4) 0.8036(3) 0.3586(3) 0.0518(11) Uani 1 1 d D . . . . C55 C 0.2131(11) 0.9762(9) 0.9784(7) 0.0880(13) Uani 0.5 1 d D . P . . H55A H 0.152387 0.923191 1.015580 0.106 Uiso 0.5 1 calc R . P . . H55B H 0.258814 0.994866 1.012080 0.106 Uiso 0.5 1 calc R . P . . C53 C 0.1099(11) 1.0414(9) 0.8745(7) 0.0880(13) Uani 0.5 1 d D . P . . H53A H 0.034083 1.000323 0.903055 0.106 Uiso 0.5 1 calc R . P . . H53B H 0.082346 1.107143 0.837811 0.106 Uiso 0.5 1 calc R . P . . C57 C 0.2611(11) 0.9186(9) 0.8663(7) 0.0880(13) Uani 0.5 1 d D . P . . H57A H 0.218457 0.852558 0.891726 0.106 Uiso 0.5 1 calc R . P . . H57B H 0.332224 0.914063 0.824011 0.106 Uiso 0.5 1 calc R . P . . C56 C 0.3025(11) 0.9361(9) 0.9219(7) 0.0880(13) Uani 0.5 1 d D . P . . H56A H 0.371529 0.984762 0.893812 0.106 Uiso 0.5 1 calc R . P . . H56B H 0.337808 0.872295 0.956066 0.106 Uiso 0.5 1 calc R . P . . C52 C 0.1734(11) 0.9978(9) 0.8261(7) 0.0880(13) Uani 0.5 1 d D . P . . H52A H 0.220903 1.049899 0.776948 0.106 Uiso 0.5 1 calc R . P . . H52B H 0.114887 0.966581 0.807943 0.106 Uiso 0.5 1 calc R . P . . C54 C 0.1506(12) 1.0610(9) 0.9328(7) 0.0880(13) Uani 0.5 1 d D . P . . H54A H 0.079444 1.077636 0.969353 0.106 Uiso 0.5 1 calc R . P . . H54B H 0.207207 1.119661 0.906762 0.106 Uiso 0.5 1 calc R . P . . 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 0.0253(2) 0.0220(2) 0.0302(2) -0.01077(17) -0.00747(17) 0.00256(16) P1 0.0250(3) 0.0195(3) 0.0302(4) -0.0110(3) -0.0082(3) 0.0017(2) P2 0.0268(4) 0.0223(3) 0.0287(4) -0.0073(3) -0.0079(3) 0.0025(3) O1 0.0293(10) 0.0200(9) 0.0314(10) -0.0083(8) -0.0094(8) 0.0019(7) N2 0.0237(11) 0.0252(11) 0.0269(11) -0.0080(9) -0.0051(9) 0.0005(9) N1 0.0327(13) 0.0294(12) 0.0291(12) -0.0127(10) -0.0101(10) 0.0096(10) F1 0.106(2) 0.0408(12) 0.0634(15) -0.0192(11) -0.0192(14) 0.0122(13) C19 0.0275(13) 0.0205(12) 0.0346(14) -0.0097(11) -0.0100(11) 0.0000(10) C26 0.0219(12) 0.0202(12) 0.0334(14) -0.0085(11) -0.0077(11) -0.0007(10) C28 0.0234(13) 0.0235(13) 0.0399(15) -0.0135(11) -0.0080(11) 0.0028(10) C6 0.0272(14) 0.0367(15) 0.0267(14) -0.0091(12) -0.0056(11) 0.0063(12) C11 0.0272(14) 0.0251(13) 0.0314(14) -0.0098(11) -0.0067(11) 0.0003(11) C27 0.0227(13) 0.0247(13) 0.0340(14) -0.0116(11) -0.0049(11) -0.0014(10) C40 0.0397(16) 0.0227(13) 0.0360(15) -0.0047(11) -0.0156(13) -0.0009(12) C13 0.0298(14) 0.0192(12) 0.0305(14) -0.0107(10) -0.0079(11) 0.0016(10) C34 0.0277(14) 0.0219(12) 0.0280(13) -0.0058(10) -0.0034(11) -0.0012(10) C30 0.0279(14) 0.0250(13) 0.0339(14) -0.0122(11) -0.0098(11) -0.0004(11) C14 0.0299(14) 0.0263(13) 0.0374(15) -0.0143(12) -0.0092(12) 0.0011(11) C25 0.0230(13) 0.0217(12) 0.0350(14) -0.0121(11) -0.0084(11) -0.0005(10) C33 0.0297(14) 0.0242(13) 0.0259(13) -0.0065(11) -0.0032(11) -0.0036(11) C7 0.0244(13) 0.0344(15) 0.0288(14) -0.0086(12) -0.0056(11) 0.0023(11) C35 0.0372(16) 0.0318(15) 0.0304(14) -0.0088(12) -0.0094(12) 0.0033(12) C46 0.0298(14) 0.0341(15) 0.0288(14) -0.0109(12) -0.0088(11) 0.0053(12) C29 0.0289(14) 0.0213(12) 0.0361(15) -0.0084(11) -0.0108(12) 0.0013(11) C18 0.0311(14) 0.0219(13) 0.0364(15) -0.0121(11) -0.0086(12) -0.0011(11) C32 0.0309(15) 0.0270(14) 0.0288(14) -0.0072(11) -0.0024(11) 0.0007(11) C10 0.0353(16) 0.0287(14) 0.0394(16) -0.0122(12) -0.0087(13) -0.0041(12) C2 0.0438(17) 0.0335(15) 0.0325(15) -0.0151(12) -0.0127(13) 0.0134(13) C31 0.0305(15) 0.0274(14) 0.0336(15) -0.0110(12) -0.0018(12) 0.0035(11) C21 0.0463(18) 0.0240(14) 0.0493(18) -0.0179(13) -0.0121(15) 0.0022(13) F2 0.0461(16) 0.153(3) 0.112(3) 0.019(2) -0.0243(17) 0.0073(19) C20 0.0366(15) 0.0245(14) 0.0385(16) -0.0123(12) -0.0078(13) 0.0016(12) C16 0.0493(18) 0.0245(14) 0.0315(15) -0.0104(12) -0.0073(13) 0.0003(12) C17 0.0348(15) 0.0249(14) 0.0376(15) -0.0114(12) -0.0034(12) -0.0040(11) C22 0.0445(18) 0.0244(14) 0.0540(19) -0.0121(14) -0.0137(15) -0.0063(13) C15 0.0423(17) 0.0271(14) 0.0371(15) -0.0146(12) -0.0167(13) 0.0032(12) C47 0.0391(18) 0.0431(18) 0.0366(17) -0.0033(14) -0.0087(14) 0.0105(14) C24 0.0300(15) 0.0310(15) 0.0438(17) -0.0191(13) -0.0064(12) -0.0028(12) C9 0.0314(16) 0.0406(18) 0.060(2) -0.0194(16) -0.0086(15) -0.0090(13) C36 0.0491(19) 0.0450(18) 0.0319(15) -0.0177(14) -0.0119(14) 0.0047(15) C37 0.0454(18) 0.0367(16) 0.0315(15) -0.0161(13) -0.0052(13) 0.0063(14) C39 0.0472(19) 0.0374(17) 0.0370(16) -0.0181(13) -0.0069(14) 0.0141(14) C5 0.0318(16) 0.0467(19) 0.0475(19) -0.0175(15) -0.0069(14) 0.0100(14) F3 0.208(4) 0.088(2) 0.0521(16) -0.0245(15) -0.037(2) 0.071(3) C12 0.0274(15) 0.0262(14) 0.062(2) -0.0205(14) -0.0027(14) -0.0002(11) C41 0.0364(17) 0.0331(16) 0.0456(18) -0.0015(14) -0.0136(14) -0.0042(13) C8 0.0239(14) 0.0459(18) 0.058(2) -0.0199(16) -0.0060(14) -0.0028(13) C23 0.0352(16) 0.0361(16) 0.0492(19) -0.0160(14) -0.0024(14) -0.0103(13) C38 0.0279(15) 0.0448(18) 0.0446(18) -0.0070(15) 0.0016(13) -0.0006(13) C1 0.058(2) 0.0376(18) 0.063(2) -0.0314(17) -0.0214(18) 0.0129(16) C3 0.055(2) 0.0403(18) 0.0412(18) -0.0192(14) -0.0152(16) 0.0237(16) C51 0.0404(18) 0.053(2) 0.0375(17) -0.0110(15) -0.0132(14) -0.0078(15) F4 0.121(3) 0.117(3) 0.237(5) -0.127(4) -0.057(3) -0.002(2) C45 0.072(3) 0.0311(17) 0.051(2) -0.0151(15) -0.0163(18) 0.0026(16) C4 0.0403(19) 0.054(2) 0.050(2) -0.0215(17) -0.0092(15) 0.0220(16) C48 0.050(2) 0.062(2) 0.0432(19) -0.0100(17) -0.0176(17) 0.0210(19) C42 0.048(2) 0.044(2) 0.062(2) 0.0049(17) -0.0251(18) -0.0154(16) C43 0.083(3) 0.039(2) 0.073(3) 0.0030(19) -0.046(3) -0.022(2) C49 0.043(2) 0.084(3) 0.054(2) -0.034(2) -0.0270(18) 0.023(2) C50 0.0377(19) 0.080(3) 0.054(2) -0.023(2) -0.0155(17) -0.0077(18) C44 0.113(4) 0.0308(18) 0.072(3) -0.0167(19) -0.045(3) -0.003(2) B1 0.070(3) 0.0328(19) 0.068(3) -0.0257(19) -0.037(2) 0.0143(19) C55 0.086(3) 0.079(3) 0.095(3) -0.030(2) -0.026(3) 0.024(2) C53 0.086(3) 0.079(3) 0.095(3) -0.030(2) -0.026(3) 0.024(2) C57 0.086(3) 0.079(3) 0.095(3) -0.030(2) -0.026(3) 0.024(2) C56 0.086(3) 0.079(3) 0.095(3) -0.030(2) -0.026(3) 0.024(2) C52 0.086(3) 0.079(3) 0.095(3) -0.030(2) -0.026(3) 0.024(2) C54 0.086(3) 0.079(3) 0.095(3) -0.030(2) -0.026(3) 0.024(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 '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' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 '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 P1 Cu1 P2 111.54(3) . . ? N2 Cu1 P1 120.04(6) . . ? N2 Cu1 P2 110.18(7) . . ? N1 Cu1 P1 121.93(7) . . ? N1 Cu1 P2 109.76(7) . . ? N1 Cu1 N2 79.60(10) . . ? C19 P1 Cu1 115.93(9) . . ? C19 P1 C25 104.96(12) . . ? C13 P1 Cu1 115.53(9) . . ? C13 P1 C19 102.48(13) . . ? C13 P1 C25 103.54(12) . . ? C25 P1 Cu1 112.93(9) . . ? C40 P2 Cu1 118.15(10) . . ? C34 P2 Cu1 112.29(9) . . ? C34 P2 C40 103.44(14) . . ? C34 P2 C46 103.18(13) . . ? C46 P2 Cu1 115.50(10) . . ? C46 P2 C40 102.48(14) . . ? C33 O1 C26 114.8(2) . . ? C11 N2 Cu1 128.50(19) . . ? C7 N2 Cu1 112.88(19) . . ? C7 N2 C11 118.3(2) . . ? C6 N1 Cu1 113.40(19) . . ? C2 N1 Cu1 127.2(2) . . ? C2 N1 C6 118.5(3) . . ? C20 C19 P1 118.5(2) . . ? C20 C19 C24 118.1(3) . . ? C24 C19 P1 123.1(2) . . ? C27 C26 O1 119.3(2) . . ? C27 C26 C25 124.4(3) . . ? C25 C26 O1 116.2(2) . . ? C29 C28 C27 120.5(3) . . ? N1 C6 C7 116.4(3) . . ? N1 C6 C5 122.1(3) . . ? C5 C6 C7 121.5(3) . . ? N2 C11 C10 122.1(3) . . ? N2 C11 C12 117.5(2) . . ? C10 C11 C12 120.4(3) . . ? C26 C27 C31 118.3(2) . . ? C28 C27 C26 116.9(3) . . ? C28 C27 C31 124.8(3) . . ? C41 C40 P2 123.4(3) . . ? C45 C40 P2 117.8(3) . . ? C45 C40 C41 118.8(3) . . ? C14 C13 P1 123.2(2) . . ? C14 C13 C18 119.2(3) . . ? C18 C13 P1 117.6(2) . . ? C33 C34 P2 117.5(2) . . ? C33 C34 C35 117.1(3) . . ? C35 C34 P2 125.1(2) . . ? C29 C30 C25 120.2(3) . . ? C15 C14 C13 120.6(3) . . ? C26 C25 P1 118.6(2) . . ? C30 C25 P1 123.9(2) . . ? C30 C25 C26 116.7(2) . . ? O1 C33 C34 115.7(2) . . ? O1 C33 C32 120.0(3) . . ? C32 C33 C34 124.3(3) . . ? N2 C7 C6 116.5(3) . . ? N2 C7 C8 121.6(3) . . ? C8 C7 C6 121.9(3) . . ? C36 C35 C34 120.3(3) . . ? C47 C46 P2 122.4(3) . . ? C51 C46 P2 118.6(2) . . ? C51 C46 C47 119.0(3) . . ? C28 C29 C30 121.3(3) . . ? C17 C18 C13 120.1(3) . . ? C33 C32 C31 117.9(3) . . ? C33 C32 C37 116.8(3) . . ? C37 C32 C31 125.3(3) . . ? C9 C10 C11 119.1(3) . . ? N1 C2 C1 117.9(3) . . ? N1 C2 C3 121.8(3) . . ? C3 C2 C1 120.3(3) . . ? C27 C31 C32 106.7(2) . . ? C27 C31 C39 112.0(2) . . ? C27 C31 C38 108.3(3) . . ? C32 C31 C39 112.0(3) . . ? C32 C31 C38 108.4(2) . . ? C39 C31 C38 109.3(3) . . ? C22 C21 C20 120.6(3) . . ? C21 C20 C19 120.8(3) . . ? C17 C16 C15 120.0(3) . . ? C16 C17 C18 120.1(3) . . ? C21 C22 C23 119.3(3) . . ? C14 C15 C16 120.0(3) . . ? C48 C47 C46 119.8(4) . . ? C23 C24 C19 120.3(3) . . ? C8 C9 C10 119.3(3) . . ? C37 C36 C35 120.6(3) . . ? C36 C37 C32 120.9(3) . . ? C6 C5 C4 119.1(3) . . ? C42 C41 C40 120.9(4) . . ? C9 C8 C7 119.7(3) . . ? C22 C23 C24 120.8(3) . . ? C4 C3 C2 119.3(3) . . ? C46 C51 C50 120.7(3) . . ? C44 C45 C40 120.2(4) . . ? C3 C4 C5 119.1(3) . . ? C49 C48 C47 121.0(4) . . ? C43 C42 C41 120.3(4) . . ? C42 C43 C44 119.3(4) . . ? C48 C49 C50 119.6(3) . . ? C49 C50 C51 119.9(4) . . ? C45 C44 C43 120.5(4) . . ? F2 B1 F1 110.6(4) . . ? F2 B1 F3 111.3(4) . . ? F2 B1 F4 107.9(4) . . ? F3 B1 F1 107.9(3) . . ? F4 B1 F1 107.1(4) . . ? F4 B1 F3 112.0(4) . . ? C54 C55 C56 110.0(10) . . ? C52 C53 C54 126.6(12) . . ? C56 C57 C52 113.5(10) . . ? C57 C56 C55 118.3(11) . . ? C53 C52 C57 113.0(10) . . ? C53 C54 C55 109.5(11) . . ? 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 P1 2.2696(8) . ? Cu1 P2 2.2989(8) . ? Cu1 N2 2.110(2) . ? Cu1 N1 2.090(2) . ? P1 C19 1.833(3) . ? P1 C13 1.827(3) . ? P1 C25 1.836(3) . ? P2 C40 1.832(3) . ? P2 C34 1.824(3) . ? P2 C46 1.829(3) . ? O1 C26 1.397(3) . ? O1 C33 1.387(3) . ? N2 C11 1.357(4) . ? N2 C7 1.352(4) . ? N1 C6 1.350(4) . ? N1 C2 1.349(4) . ? F1 B1 1.388(5) . ? C19 C20 1.399(4) . ? C19 C24 1.401(4) . ? C26 C27 1.391(4) . ? C26 C25 1.397(4) . ? C28 C27 1.390(4) . ? C28 C29 1.387(4) . ? C6 C7 1.484(4) . ? C6 C5 1.383(4) . ? C11 C10 1.387(4) . ? C11 C12 1.496(4) . ? C27 C31 1.530(4) . ? C40 C41 1.393(5) . ? C40 C45 1.391(5) . ? C13 C14 1.398(4) . ? C13 C18 1.398(4) . ? C34 C33 1.392(4) . ? C34 C35 1.396(4) . ? C30 C25 1.396(4) . ? C30 C29 1.388(4) . ? C14 C15 1.384(4) . ? C33 C32 1.390(4) . ? C7 C8 1.389(5) . ? C35 C36 1.392(5) . ? C46 C47 1.397(4) . ? C46 C51 1.381(5) . ? C18 C17 1.393(4) . ? C32 C31 1.532(4) . ? C32 C37 1.392(4) . ? C10 C9 1.378(5) . ? C2 C1 1.498(5) . ? C2 C3 1.391(5) . ? C31 C39 1.534(4) . ? C31 C38 1.548(4) . ? C21 C20 1.388(4) . ? C21 C22 1.377(5) . ? F2 B1 1.336(5) . ? C16 C17 1.391(5) . ? C16 C15 1.392(5) . ? C22 C23 1.383(5) . ? C47 C48 1.387(5) . ? C24 C23 1.388(4) . ? C9 C8 1.373(5) . ? C36 C37 1.390(5) . ? C5 C4 1.383(5) . ? F3 B1 1.358(5) . ? C41 C42 1.387(5) . ? C3 C4 1.374(6) . ? C51 C50 1.388(5) . ? F4 B1 1.349(5) . ? C45 C44 1.391(6) . ? C48 C49 1.367(6) . ? C42 C43 1.379(7) . ? C43 C44 1.396(8) . ? C49 C50 1.388(6) . ? C55 C56 1.509(11) . ? C55 C54 1.402(11) . ? C53 C52 1.318(11) . ? C53 C54 1.361(11) . ? C57 C56 1.303(11) . ? C57 C52 1.496(11) . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.500 0.000 1.000 281.2 50.4 '0.8 C3H6O1'