#------------------------------------------------------------------------------ #$Date: 2024-03-29 01:36:30 +0200 (Fri, 29 Mar 2024) $ #$Revision: 290700 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248359.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_7248359 loop_ _publ_author_name 'Mou, Wen-Long' 'Gao, Cheng-Jie' 'Li, Zi-Xi' 'Fan, Sijie' 'Hou, Chuan-Bing' 'Zhao, Jing-Tong' 'Zhang, Shuai' 'Li, Zhong-feng' 'Han, Hongliang' 'chunbo, Duan' 'Wang, Guo' 'Jin, Qiong-Hua' _publ_section_title ; Synthesis and luminescent properties of three excellent yellow emissive Cu(I) complexes based on the diphosphine ligand and diimine ligand ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE00206G _journal_year 2024 _chemical_formula_moiety 'C46 H36 Cl Cu N2 O P2, C H2 Cl2, C H4 O' _chemical_formula_sum 'C48 H42 Cl3 Cu N2 O2 P2' _chemical_formula_weight 910.66 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2022-10-28 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2023-11-09 deposited with the CCDC. 2024-03-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.9420(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.52970(10) _cell_length_b 19.3980(2) _cell_length_c 15.05820(10) _cell_measurement_reflns_used 14114 _cell_measurement_temperature 293 _cell_measurement_theta_max 73.9550 _cell_measurement_theta_min 4.4010 _cell_volume 4468.09(6) _computing_cell_refinement 'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)' _computing_data_collection 'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)' _computing_data_reduction 'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _diffrn_ambient_temperature 293 _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.970 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 5.00 88.00 0.50 1.00 -- 0.00 19.00 150.00 166 2 \w -66.00 12.00 0.50 1.00 -- 0.00 -37.00 0.00 156 3 \w 35.00 61.00 0.50 1.00 -- 0.00 19.00 90.00 52 4 \w -5.00 31.00 0.50 1.00 -- 0.00 19.00 -60.00 72 5 \w -14.00 19.00 0.50 1.00 -- 0.00 37.00 60.00 66 6 \w 90.00 182.00 0.50 4.00 -- 94.00 77.00 90.00 184 7 \w 75.00 111.00 0.50 4.00 -- 94.00 -45.00 -30.00 72 8 \w 11.00 105.00 0.50 4.00 -- 94.00 -15.00 -60.00 188 9 \w 149.00 183.00 0.50 4.00 -- 94.00 45.00-150.00 68 10 \w 91.00 126.00 0.50 4.00 -- 94.00 45.00-150.00 70 11 \w 25.00 117.00 0.50 4.00 -- 94.00 -77.00 -60.00 184 12 \w 41.00 106.00 0.50 4.00 -- 94.00 -30.00 -60.00 130 13 \w 25.00 87.00 0.50 4.00 -- 94.00 -15.00 90.00 124 14 \w 81.00 107.00 0.50 4.00 -- 94.00 -82.00 -90.00 52 15 \w 5.00 45.00 0.50 4.00 -- 94.00 -82.00 -90.00 80 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC12 (RINC): Kappa dual home/near' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0136935000 _diffrn_orient_matrix_UB_12 -0.0727216000 _diffrn_orient_matrix_UB_13 0.0411501000 _diffrn_orient_matrix_UB_21 0.0996409000 _diffrn_orient_matrix_UB_22 0.0083379000 _diffrn_orient_matrix_UB_23 0.0073815000 _diffrn_orient_matrix_UB_31 0.0053266000 _diffrn_orient_matrix_UB_32 0.0308154000 _diffrn_orient_matrix_UB_33 0.0950734000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0382 _diffrn_reflns_av_unetI/netI 0.0372 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.970 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 27927 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.970 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 74.401 _diffrn_reflns_theta_min 4.411 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'Rigaku (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 3.334 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.57736 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.354 _exptl_crystal_description block _exptl_crystal_F_000 1880 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.23 _refine_diff_density_max 1.076 _refine_diff_density_min -1.364 _refine_diff_density_rms 0.081 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 525 _refine_ls_number_reflns 8854 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.0691 _refine_ls_R_factor_gt 0.0622 _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^)+(0.1306P)^2^+2.6053P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1960 _refine_ls_wR_factor_ref 0.2040 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7585 _reflns_number_total 8854 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00206g12.cif _cod_data_source_block lzx-148 _cod_database_code 7248359 _shelxl_version_number 2013-2 _chemical_oxdiff_formula 'C H N O P Cu Cl' _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 0.514 _shelx_estimated_absorpt_t_min 0.415 _reflns_odcompleteness_completeness 99.90 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _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, All O(H) groups 2. Restrained distances O2-C48 1.43 with sigma of 0.01 3.a Secondary CH2 refined with riding coordinates: C47(H47A,H47B) 3.b Aromatic/amide H refined with riding coordinates: C12(H12), C14(H14), C32(H32), C2(H2), C21(H21), C23(H23), C22(H22), C36(H36), C11(H11), C20(H20), C15(H15), C37(H37), C30(H30), C6(H6), C38(H38), C16(H16), C26(H26), C17(H17), C40(H40), C33(H33), C8(H8), C10(H10), C35(H35), C43(H43), C3(H3), C41(H41), C34(H34), C5(H5), C9(H9), C28(H28), C27(H27), C45(H45), C42(H42), C29(H29), C4(H4), C46(H46) 3.c Idealised Me refined as rotating group: C48(H48A,H48B,H48C) 3.d Idealised tetrahedral OH refined as rotating group: O2(H2A) ; _shelx_res_file ; TITL lzx-148_a.res in P2(1)/c REM Old TITL lzx-148 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.142, Rweak 0.007, Alpha 0.041, Orientation as input REM Formula found by SHELXT: C42 N6 O5 P2 Cl Cu CELL 1.54184 15.5297 19.398 15.0582 90 99.942 90 ZERR 4 0.0001 0.0002 0.0001 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl Cu N O P UNIT 192 168 12 4 8 8 8 DFIX 1.43 0.01 O2 C48 L.S. 20 PLAN 20 SIZE 0.23 0.25 0.32 TEMP 19.85 list 4 fmap 2 53 acta OMIT -2 1 2 REM REM REM WGHT 0.130600 2.605300 FVAR 0.34301 CU1 4 0.284195 0.560662 0.310231 11.00000 0.03908 0.04879 = 0.04583 0.00396 0.00108 -0.00008 P1 7 0.170856 0.538665 0.383443 11.00000 0.04149 0.03876 = 0.04043 0.00039 0.00469 -0.00132 P2 7 0.239885 0.618659 0.180384 11.00000 0.04015 0.05150 = 0.04138 0.00574 0.00246 0.00039 CL1 3 0.354619 0.455336 0.299673 11.00000 0.06981 0.05500 = 0.07081 -0.00499 -0.00127 0.01448 O1 6 0.133196 0.681035 0.300248 11.00000 0.04789 0.05188 = 0.05226 0.00898 0.00691 0.00206 CL2 3 0.631949 0.757552 0.336578 11.00000 0.14101 0.28821 = 0.15303 0.03038 -0.00146 -0.01403 CL3 3 0.800736 0.812187 0.406236 11.00000 0.14133 0.21383 = 0.24007 0.04939 0.00428 -0.04671 N1 5 0.378929 0.615878 0.395877 11.00000 0.04536 0.05367 = 0.04988 0.00067 -0.00120 -0.00262 C7 1 0.080875 0.490956 0.316095 11.00000 0.05009 0.04230 = 0.04352 -0.00101 0.00515 -0.00375 C39 1 0.511859 0.692768 0.501368 11.00000 0.05081 0.06095 = 0.04729 -0.00320 0.00472 -0.01036 C13 1 0.114858 0.611145 0.427973 11.00000 0.04187 0.04159 = 0.04628 -0.00427 0.00360 -0.00396 C12 1 -0.006570 0.503580 0.318158 11.00000 0.04810 0.05187 = 0.05352 -0.00143 0.00462 -0.00313 AFIX 43 H12 2 -0.021708 0.537328 0.356546 11.00000 -1.20000 AFIX 0 C1 1 0.201576 0.485502 0.484727 11.00000 0.04989 0.04499 = 0.04414 0.00242 0.00701 0.00564 C31 1 0.284334 0.705814 0.182077 11.00000 0.04950 0.05791 = 0.04206 0.00742 0.00237 -0.00372 C18 1 0.103312 0.673304 0.382012 11.00000 0.04577 0.04820 = 0.04975 -0.00060 0.00646 -0.00047 C25 1 0.259706 0.585455 0.072202 11.00000 0.04273 0.07730 = 0.04689 -0.00121 0.00282 0.00308 C19 1 0.078691 0.655702 0.223605 11.00000 0.04393 0.04507 = 0.05226 0.01271 0.00258 0.00291 C24 1 0.120775 0.628227 0.157284 11.00000 0.04326 0.04802 = 0.04953 0.01182 -0.00037 -0.00054 C14 1 0.085133 0.607215 0.510612 11.00000 0.05489 0.05045 = 0.04981 -0.00508 0.01042 -0.00574 AFIX 43 H14 2 0.092736 0.566509 0.543668 11.00000 -1.20000 AFIX 0 C32 1 0.234144 0.765598 0.169148 11.00000 0.05865 0.05913 = 0.06638 0.01160 0.00158 -0.00402 AFIX 43 H32 2 0.173526 0.762062 0.156996 11.00000 -1.20000 AFIX 0 C2 1 0.274887 0.503968 0.545110 11.00000 0.06459 0.06751 = 0.05147 0.00465 -0.00282 -0.00200 AFIX 43 H2 2 0.308422 0.541451 0.533129 11.00000 -1.20000 AFIX 0 C21 1 -0.061652 0.630425 0.137332 11.00000 0.03958 0.07733 = 0.07633 0.02246 -0.00551 0.00045 AFIX 43 H21 2 -0.122326 0.631592 0.130180 11.00000 -1.20000 AFIX 0 C23 1 0.067830 0.600645 0.080690 11.00000 0.04863 0.06070 = 0.05407 0.00737 -0.00262 -0.00189 AFIX 43 H23 2 0.093736 0.581755 0.035007 11.00000 -1.20000 AFIX 0 C44 1 0.583674 0.734749 0.553818 11.00000 0.06087 0.07606 = 0.05064 -0.00610 0.01005 -0.02212 C22 1 -0.022104 0.601061 0.071960 11.00000 0.04837 0.06741 = 0.06893 0.01127 -0.01188 -0.00624 AFIX 43 H22 2 -0.056069 0.581313 0.021451 11.00000 -1.20000 AFIX 0 C36 1 0.375242 0.712479 0.201846 11.00000 0.05103 0.07179 = 0.06766 0.00823 0.01119 -0.00385 AFIX 43 H36 2 0.410194 0.673356 0.211771 11.00000 -1.20000 AFIX 0 C11 1 -0.071727 0.466750 0.263982 11.00000 0.04811 0.06609 = 0.07412 -0.00137 -0.00206 -0.00604 AFIX 43 H11 2 -0.130194 0.475779 0.265884 11.00000 -1.20000 AFIX 0 C20 1 -0.011802 0.658304 0.213811 11.00000 0.04787 0.06337 = 0.06711 0.01713 0.01099 0.00911 AFIX 43 H20 2 -0.038486 0.678512 0.258070 11.00000 -1.20000 AFIX 0 C15 1 0.044720 0.662711 0.543918 11.00000 0.05888 0.06473 = 0.05704 -0.01795 0.01477 -0.00792 AFIX 43 H15 2 0.023958 0.658696 0.598038 11.00000 -1.20000 AFIX 0 C37 1 0.368584 0.682067 0.414315 11.00000 0.04956 0.06429 = 0.06937 -0.01250 -0.00467 0.00863 AFIX 43 H37 2 0.315413 0.702783 0.391249 11.00000 -1.20000 AFIX 0 C30 1 0.270758 0.628527 0.001087 11.00000 0.06775 0.10153 = 0.04960 0.00014 0.00923 -0.01123 AFIX 43 H30 2 0.270911 0.676107 0.008703 11.00000 -1.20000 AFIX 0 N2 5 0.717920 0.816957 0.646516 11.00000 0.09482 0.11060 = 0.08350 -0.02562 0.00894 -0.05029 C6 1 0.153571 0.428053 0.502541 11.00000 0.07068 0.05520 = 0.06409 0.01493 0.00484 -0.00651 AFIX 43 H6 2 0.104694 0.414507 0.461517 11.00000 -1.20000 AFIX 0 C38 1 0.431584 0.721481 0.465236 11.00000 0.06153 0.05934 = 0.07433 -0.01689 -0.00028 0.00199 AFIX 43 H38 2 0.420601 0.767643 0.475677 11.00000 -1.20000 AFIX 0 C16 1 0.035286 0.723624 0.497127 11.00000 0.06287 0.05643 = 0.08137 -0.02396 0.01535 0.00178 AFIX 43 H16 2 0.008543 0.761039 0.519811 11.00000 -1.20000 AFIX 0 C26 1 0.258126 0.514981 0.058812 11.00000 0.07091 0.08035 = 0.06671 -0.01196 0.00155 0.01333 AFIX 43 H26 2 0.250924 0.485684 0.105867 11.00000 -1.20000 AFIX 0 C17 1 0.065338 0.729556 0.416538 11.00000 0.06661 0.04130 = 0.07912 -0.00162 0.01154 0.00477 AFIX 43 H17 2 0.060115 0.771205 0.385480 11.00000 -1.20000 AFIX 0 C40 1 0.522286 0.624272 0.484556 11.00000 0.05459 0.06312 = 0.09522 -0.01063 -0.01889 0.00078 AFIX 43 H40 2 0.574248 0.602110 0.508406 11.00000 -1.20000 AFIX 0 C33 1 0.272456 0.830047 0.173982 11.00000 0.07990 0.05935 = 0.08316 0.00772 0.00760 -0.00675 AFIX 43 H33 2 0.237763 0.869375 0.165434 11.00000 -1.20000 AFIX 0 C8 1 0.102906 0.440430 0.259166 11.00000 0.05844 0.07025 = 0.08397 -0.02941 0.01518 -0.00754 AFIX 43 H8 2 0.161169 0.431337 0.256339 11.00000 -1.20000 AFIX 0 C10 1 -0.049425 0.416548 0.207125 11.00000 0.06856 0.08011 = 0.07961 -0.02276 -0.00614 -0.01894 AFIX 43 H10 2 -0.092785 0.391988 0.169852 11.00000 -1.20000 AFIX 0 C35 1 0.413723 0.777758 0.206731 11.00000 0.05832 0.09375 = 0.07200 -0.00108 0.01027 -0.02552 AFIX 43 H35 2 0.474241 0.781799 0.220320 11.00000 -1.20000 AFIX 0 C43 1 0.569610 0.800918 0.583746 11.00000 0.07473 0.07945 = 0.08152 -0.01912 0.01040 -0.02387 AFIX 43 H43 2 0.513846 0.819986 0.572357 11.00000 -1.20000 AFIX 0 C3 1 0.298600 0.466274 0.624198 11.00000 0.08307 0.09673 = 0.05517 0.01083 -0.01083 0.01097 AFIX 43 H3 2 0.347477 0.479211 0.665635 11.00000 -1.20000 AFIX 0 C41 1 0.455058 0.587718 0.431704 11.00000 0.05510 0.05550 = 0.08941 -0.00908 -0.01934 0.00184 AFIX 43 H41 2 0.463869 0.541259 0.420930 11.00000 -1.20000 AFIX 0 C34 1 0.363139 0.835991 0.191685 11.00000 0.08797 0.06739 = 0.07662 0.00033 0.01550 -0.02411 AFIX 43 H34 2 0.389301 0.879204 0.193305 11.00000 -1.20000 AFIX 0 C5 1 0.178642 0.391268 0.581147 11.00000 0.10272 0.06606 = 0.08220 0.02788 0.01765 -0.00036 AFIX 43 H5 2 0.146149 0.353139 0.593031 11.00000 -1.20000 AFIX 0 C9 1 0.035870 0.403258 0.205908 11.00000 0.07398 0.08838 = 0.09834 -0.05071 0.01240 -0.01645 AFIX 43 H9 2 0.050367 0.368455 0.168647 11.00000 -1.20000 AFIX 0 C28 1 0.279431 0.530562 -0.092939 11.00000 0.06955 0.16658 = 0.05949 -0.03414 0.00132 0.01531 AFIX 43 H28 2 0.286388 0.512088 -0.148252 11.00000 -1.20000 AFIX 0 C27 1 0.267148 0.487556 -0.023857 11.00000 0.08180 0.11422 = 0.08141 -0.03759 -0.00323 0.02052 AFIX 43 H27 2 0.264895 0.440087 -0.032609 11.00000 -1.20000 AFIX 0 C45 1 0.667619 0.710197 0.574673 11.00000 0.06055 0.08766 = 0.08768 -0.01071 -0.00518 -0.02051 AFIX 43 H45 2 0.681053 0.665459 0.559551 11.00000 -1.20000 AFIX 0 C42 1 0.638028 0.837987 0.630040 11.00000 0.09401 0.08826 = 0.09051 -0.02609 0.01492 -0.03625 AFIX 43 H42 2 0.625980 0.881399 0.651069 11.00000 -1.20000 AFIX 0 C29 1 0.281502 0.600752 -0.080799 11.00000 0.07527 0.16244 = 0.04743 -0.00010 0.01223 -0.00727 AFIX 43 H29 2 0.290150 0.629636 -0.127764 11.00000 -1.20000 AFIX 0 C4 1 0.250266 0.410113 0.641397 11.00000 0.10301 0.07906 = 0.06569 0.02451 0.00435 0.02037 AFIX 43 H4 2 0.266535 0.384995 0.694236 11.00000 -1.20000 AFIX 0 C46 1 0.731851 0.753676 0.618796 11.00000 0.06687 0.12808 = 0.09834 -0.00855 -0.00884 -0.03091 AFIX 43 H46 2 0.788976 0.737278 0.629796 11.00000 -1.20000 AFIX 0 C47 1 0.694271 0.820672 0.355004 11.00000 0.47281 0.13483 = 0.23541 0.07923 -0.21595 -0.11438 AFIX 23 H47A 2 0.667135 0.852890 0.391004 11.00000 -1.20000 H47B 2 0.694806 0.842800 0.297336 11.00000 -1.20000 AFIX 0 O2 6 0.512359 0.992203 0.709204 11.00000 0.12249 0.39939 = 0.15119 0.04161 0.02328 0.09874 AFIX 147 H2A 2 0.472322 1.001622 0.736193 11.00000 -1.50000 AFIX 0 C48 1 0.494572 1.018218 0.624892 11.00000 0.08011 0.40006 = 0.14689 -0.00397 0.01577 0.02398 AFIX 137 H48A 2 0.537183 1.001878 0.590673 11.00000 -1.50000 H48B 2 0.496511 1.067649 0.627623 11.00000 -1.50000 H48C 2 0.437369 1.003630 0.596411 11.00000 -1.50000 AFIX 0 HKLF 4 REM lzx-148_a.res in P2(1)/c REM R1 = 0.0622 for 7585 Fo > 4sig(Fo) and 0.0691 for all 8854 data REM 525 parameters refined using 1 restraints END WGHT 0.1303 2.6249 REM Highest difference peak 1.076, deepest hole -1.364, 1-sigma level 0.081 Q1 1 0.6051 0.8340 0.3800 11.00000 0.05 1.08 Q2 1 0.7447 0.8588 0.3391 11.00000 0.05 0.60 Q3 1 0.7100 0.7955 0.3154 11.00000 0.05 0.53 Q4 1 0.7096 0.8273 0.3953 11.00000 0.05 0.40 Q5 1 0.5252 1.0223 0.6932 11.00000 0.05 0.35 Q6 1 0.4778 0.9520 0.6934 11.00000 0.05 0.33 Q7 1 0.8175 0.7784 0.3250 11.00000 0.05 0.31 Q8 1 0.4882 0.9845 0.6312 11.00000 0.05 0.30 Q9 1 0.5368 0.6416 0.4351 11.00000 0.05 0.29 Q10 1 0.2461 0.5579 0.3772 11.00000 0.05 0.28 Q11 1 0.3135 0.5051 0.3056 11.00000 0.05 0.26 Q12 1 0.2001 0.5402 0.3023 11.00000 0.05 0.25 Q13 1 0.3185 0.8232 0.1956 11.00000 0.05 0.25 Q14 1 0.3409 0.4532 0.3266 11.00000 0.05 0.23 Q15 1 0.3199 0.6165 0.3189 11.00000 0.05 0.22 Q16 1 0.3263 0.4793 0.6180 11.00000 0.05 0.22 Q17 1 0.0595 0.4038 0.1933 11.00000 0.05 0.22 Q18 1 0.1347 0.5814 0.4107 11.00000 0.05 0.22 Q19 1 0.3395 0.4632 0.2645 11.00000 0.05 0.21 Q20 1 0.3139 0.5747 0.2429 11.00000 0.05 0.21 ; _shelx_res_checksum 14693 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.684 _oxdiff_exptl_absorpt_empirical_full_min 0.604 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.28419(3) 0.56066(2) 0.31023(3) 0.04531(16) Uani 1 1 d . . . . . P1 P 0.17086(5) 0.53867(4) 0.38344(5) 0.04051(19) Uani 1 1 d . . . . . P2 P 0.23989(5) 0.61866(4) 0.18038(5) 0.0449(2) Uani 1 1 d . . . . . Cl1 Cl 0.35462(6) 0.45534(5) 0.29967(6) 0.0668(3) Uani 1 1 d . . . . . O1 O 0.13320(14) 0.68103(11) 0.30025(14) 0.0509(5) Uani 1 1 d . . . . . Cl2 Cl 0.63195(18) 0.7576(2) 0.33658(19) 0.1973(13) Uani 1 1 d . . . . . Cl3 Cl 0.80074(18) 0.81219(17) 0.4062(2) 0.2018(13) Uani 1 1 d . . . . . N1 N 0.37893(17) 0.61588(14) 0.39588(18) 0.0508(6) Uani 1 1 d . . . . . C7 C 0.0809(2) 0.49096(15) 0.31609(19) 0.0456(6) Uani 1 1 d . . . . . C39 C 0.5119(2) 0.69277(18) 0.5014(2) 0.0535(7) Uani 1 1 d . . . . . C13 C 0.11486(19) 0.61115(15) 0.4280(2) 0.0437(6) Uani 1 1 d . . . . . C12 C -0.0066(2) 0.50358(17) 0.3182(2) 0.0517(7) Uani 1 1 d . . . . . H12 H -0.0217 0.5373 0.3565 0.062 Uiso 1 1 calc R . . . . C1 C 0.2016(2) 0.48550(16) 0.48473(19) 0.0465(6) Uani 1 1 d . . . . . C31 C 0.2843(2) 0.70581(17) 0.1821(2) 0.0505(7) Uani 1 1 d . . . . . C18 C 0.1033(2) 0.67330(16) 0.3820(2) 0.0481(6) Uani 1 1 d . . . . . C25 C 0.2597(2) 0.5855(2) 0.0722(2) 0.0562(8) Uani 1 1 d . . . . . C19 C 0.07869(19) 0.65570(16) 0.2236(2) 0.0478(7) Uani 1 1 d . . . . . C24 C 0.12077(19) 0.62823(16) 0.1573(2) 0.0479(7) Uani 1 1 d . . . . . C14 C 0.0851(2) 0.60721(17) 0.5106(2) 0.0516(7) Uani 1 1 d . . . . . H14 H 0.0927 0.5665 0.5437 0.062 Uiso 1 1 calc R . . . . C32 C 0.2341(3) 0.7656(2) 0.1691(3) 0.0625(9) Uani 1 1 d . . . . . H32 H 0.1735 0.7621 0.1570 0.075 Uiso 1 1 calc R . . . . C2 C 0.2749(2) 0.5040(2) 0.5451(2) 0.0627(9) Uani 1 1 d . . . . . H2 H 0.3084 0.5415 0.5331 0.075 Uiso 1 1 calc R . . . . C21 C -0.0617(2) 0.6304(2) 0.1373(3) 0.0663(10) Uani 1 1 d . . . . . H21 H -0.1223 0.6316 0.1302 0.080 Uiso 1 1 calc R . . . . C23 C 0.0678(2) 0.60064(19) 0.0807(2) 0.0558(8) Uani 1 1 d . . . . . H23 H 0.0937 0.5818 0.0350 0.067 Uiso 1 1 calc R . . . . C44 C 0.5837(2) 0.7347(2) 0.5538(2) 0.0625(9) Uani 1 1 d . . . . . C22 C -0.0221(2) 0.6011(2) 0.0720(3) 0.0642(9) Uani 1 1 d . . . . . H22 H -0.0561 0.5813 0.0215 0.077 Uiso 1 1 calc R . . . . C36 C 0.3752(2) 0.7125(2) 0.2018(3) 0.0634(9) Uani 1 1 d . . . . . H36 H 0.4102 0.6734 0.2118 0.076 Uiso 1 1 calc R . . . . C11 C -0.0717(2) 0.4667(2) 0.2640(3) 0.0643(9) Uani 1 1 d . . . . . H11 H -0.1302 0.4758 0.2659 0.077 Uiso 1 1 calc R . . . . C20 C -0.0118(2) 0.65830(19) 0.2138(3) 0.0593(8) Uani 1 1 d . . . . . H20 H -0.0385 0.6785 0.2581 0.071 Uiso 1 1 calc R . . . . C15 C 0.0447(2) 0.6627(2) 0.5439(2) 0.0597(8) Uani 1 1 d . . . . . H15 H 0.0240 0.6587 0.5980 0.072 Uiso 1 1 calc R . . . . C37 C 0.3686(2) 0.6821(2) 0.4143(3) 0.0628(9) Uani 1 1 d . . . . . H37 H 0.3154 0.7028 0.3912 0.075 Uiso 1 1 calc R . . . . C30 C 0.2708(3) 0.6285(3) 0.0011(2) 0.0731(11) Uani 1 1 d . . . . . H30 H 0.2709 0.6761 0.0087 0.088 Uiso 1 1 calc R . . . . N2 N 0.7179(3) 0.8170(3) 0.6465(3) 0.0971(14) Uani 1 1 d . . . . . C6 C 0.1536(3) 0.42805(19) 0.5025(3) 0.0641(9) Uani 1 1 d . . . . . H6 H 0.1047 0.4145 0.4615 0.077 Uiso 1 1 calc R . . . . C38 C 0.4316(3) 0.7215(2) 0.4652(3) 0.0665(9) Uani 1 1 d . . . . . H38 H 0.4206 0.7676 0.4757 0.080 Uiso 1 1 calc R . . . . C16 C 0.0353(2) 0.7236(2) 0.4971(3) 0.0665(10) Uani 1 1 d . . . . . H16 H 0.0085 0.7610 0.5198 0.080 Uiso 1 1 calc R . . . . C26 C 0.2581(3) 0.5150(2) 0.0588(3) 0.0739(11) Uani 1 1 d . . . . . H26 H 0.2509 0.4857 0.1059 0.089 Uiso 1 1 calc R . . . . C17 C 0.0653(3) 0.72956(18) 0.4165(3) 0.0625(9) Uani 1 1 d . . . . . H17 H 0.0601 0.7712 0.3855 0.075 Uiso 1 1 calc R . . . . C40 C 0.5223(3) 0.6243(2) 0.4846(3) 0.0748(12) Uani 1 1 d . . . . . H40 H 0.5742 0.6021 0.5084 0.090 Uiso 1 1 calc R . . . . C33 C 0.2725(3) 0.8300(2) 0.1740(3) 0.0749(11) Uani 1 1 d . . . . . H33 H 0.2378 0.8694 0.1654 0.090 Uiso 1 1 calc R . . . . C8 C 0.1029(3) 0.4404(2) 0.2592(3) 0.0705(11) Uani 1 1 d . . . . . H8 H 0.1612 0.4313 0.2563 0.085 Uiso 1 1 calc R . . . . C10 C -0.0494(3) 0.4165(2) 0.2071(3) 0.0783(12) Uani 1 1 d . . . . . H10 H -0.0928 0.3920 0.1699 0.094 Uiso 1 1 calc R . . . . C35 C 0.4137(3) 0.7778(3) 0.2067(3) 0.0748(11) Uani 1 1 d . . . . . H35 H 0.4742 0.7818 0.2203 0.090 Uiso 1 1 calc R . . . . C43 C 0.5696(3) 0.8009(2) 0.5837(3) 0.0789(12) Uani 1 1 d . . . . . H43 H 0.5138 0.8200 0.5724 0.095 Uiso 1 1 calc R . . . . C3 C 0.2986(3) 0.4663(3) 0.6242(3) 0.0810(12) Uani 1 1 d . . . . . H3 H 0.3475 0.4792 0.6656 0.097 Uiso 1 1 calc R . . . . C41 C 0.4551(2) 0.5877(2) 0.4317(3) 0.0704(11) Uani 1 1 d . . . . . H41 H 0.4639 0.5413 0.4209 0.085 Uiso 1 1 calc R . . . . C34 C 0.3631(3) 0.8360(2) 0.1917(3) 0.0772(11) Uani 1 1 d . . . . . H34 H 0.3893 0.8792 0.1933 0.093 Uiso 1 1 calc R . . . . C5 C 0.1786(4) 0.3913(2) 0.5811(3) 0.0835(13) Uani 1 1 d . . . . . H5 H 0.1461 0.3531 0.5930 0.100 Uiso 1 1 calc R . . . . C9 C 0.0359(3) 0.4033(3) 0.2059(3) 0.0872(14) Uani 1 1 d . . . . . H9 H 0.0504 0.3685 0.1686 0.105 Uiso 1 1 calc R . . . . C28 C 0.2794(3) 0.5306(4) -0.0929(3) 0.0997(19) Uani 1 1 d . . . . . H28 H 0.2864 0.5121 -0.1483 0.120 Uiso 1 1 calc R . . . . C27 C 0.2671(3) 0.4876(3) -0.0239(4) 0.0945(16) Uani 1 1 d . . . . . H27 H 0.2649 0.4401 -0.0326 0.113 Uiso 1 1 calc R . . . . C45 C 0.6676(3) 0.7102(3) 0.5747(3) 0.0808(12) Uani 1 1 d . . . . . H45 H 0.6811 0.6655 0.5596 0.097 Uiso 1 1 calc R . . . . C42 C 0.6380(4) 0.8380(3) 0.6300(3) 0.0910(14) Uani 1 1 d . . . . . H42 H 0.6260 0.8814 0.6511 0.109 Uiso 1 1 calc R . . . . C29 C 0.2815(3) 0.6008(4) -0.0808(3) 0.0949(17) Uani 1 1 d . . . . . H29 H 0.2901 0.6296 -0.1278 0.114 Uiso 1 1 calc R . . . . C4 C 0.2503(4) 0.4101(3) 0.6414(3) 0.0838(13) Uani 1 1 d . . . . . H4 H 0.2665 0.3850 0.6942 0.101 Uiso 1 1 calc R . . . . C46 C 0.7319(3) 0.7537(4) 0.6188(4) 0.1005(17) Uani 1 1 d . . . . . H46 H 0.7890 0.7373 0.6298 0.121 Uiso 1 1 calc R . . . . C47 C 0.6943(12) 0.8207(5) 0.3550(9) 0.314(12) Uani 1 1 d . . . . . H47A H 0.6671 0.8529 0.3910 0.377 Uiso 1 1 calc R . . . . H47B H 0.6948 0.8428 0.2973 0.377 Uiso 1 1 calc R . . . . O2 O 0.5124(4) 0.9922(6) 0.7092(5) 0.224(4) Uani 1 1 d D . . . . H2A H 0.4723 1.0016 0.7362 0.337 Uiso 1 1 calc GR . . . . C48 C 0.4946(5) 1.0182(8) 0.6249(6) 0.209(6) Uani 1 1 d D . . . . H48A H 0.5372 1.0019 0.5907 0.314 Uiso 1 1 calc GR . . . . H48B H 0.4965 1.0676 0.6276 0.314 Uiso 1 1 calc GR . . . . H48C H 0.4374 1.0036 0.5964 0.314 Uiso 1 1 calc GR . . . . 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 0.0391(3) 0.0488(3) 0.0458(3) 0.00396(17) 0.00108(18) -0.00008(16) P1 0.0415(4) 0.0388(4) 0.0404(4) 0.0004(3) 0.0047(3) -0.0013(3) P2 0.0402(4) 0.0515(4) 0.0414(4) 0.0057(3) 0.0025(3) 0.0004(3) Cl1 0.0698(5) 0.0550(5) 0.0708(5) -0.0050(4) -0.0013(4) 0.0145(4) O1 0.0479(11) 0.0519(12) 0.0523(11) 0.0090(9) 0.0069(9) 0.0021(9) Cl2 0.1410(19) 0.288(4) 0.153(2) 0.030(2) -0.0015(15) -0.014(2) Cl3 0.1413(19) 0.214(3) 0.240(3) 0.049(2) 0.004(2) -0.0467(19) N1 0.0454(13) 0.0537(15) 0.0499(14) 0.0007(11) -0.0012(11) -0.0026(11) C7 0.0501(15) 0.0423(14) 0.0435(14) -0.0010(11) 0.0052(12) -0.0038(12) C39 0.0508(17) 0.0609(19) 0.0473(15) -0.0032(14) 0.0047(13) -0.0104(14) C13 0.0419(14) 0.0416(14) 0.0463(14) -0.0043(11) 0.0036(11) -0.0040(11) C12 0.0481(16) 0.0519(17) 0.0535(17) -0.0014(13) 0.0046(13) -0.0031(13) C1 0.0499(16) 0.0450(15) 0.0441(15) 0.0024(12) 0.0070(12) 0.0056(12) C31 0.0495(16) 0.0579(18) 0.0421(15) 0.0074(13) 0.0024(12) -0.0037(14) C18 0.0458(15) 0.0482(16) 0.0498(16) -0.0006(12) 0.0065(12) -0.0005(12) C25 0.0427(15) 0.077(2) 0.0469(16) -0.0012(15) 0.0028(12) 0.0031(15) C19 0.0439(15) 0.0451(15) 0.0523(16) 0.0127(12) 0.0026(12) 0.0029(12) C24 0.0433(15) 0.0480(16) 0.0495(16) 0.0118(12) -0.0004(12) -0.0005(12) C14 0.0549(17) 0.0505(17) 0.0498(16) -0.0051(13) 0.0104(13) -0.0057(13) C32 0.0587(19) 0.059(2) 0.066(2) 0.0116(16) 0.0016(16) -0.0040(16) C2 0.065(2) 0.068(2) 0.0515(18) 0.0046(15) -0.0028(15) -0.0020(17) C21 0.0396(16) 0.077(2) 0.076(2) 0.0225(19) -0.0055(16) 0.0005(15) C23 0.0486(17) 0.0607(19) 0.0541(18) 0.0074(15) -0.0026(13) -0.0019(14) C44 0.061(2) 0.076(2) 0.0506(17) -0.0061(16) 0.0101(15) -0.0221(18) C22 0.0484(18) 0.067(2) 0.069(2) 0.0113(17) -0.0119(16) -0.0062(16) C36 0.0510(18) 0.072(2) 0.068(2) 0.0082(17) 0.0112(16) -0.0038(16) C11 0.0481(18) 0.066(2) 0.074(2) -0.0014(18) -0.0021(16) -0.0060(15) C20 0.0479(17) 0.063(2) 0.067(2) 0.0171(16) 0.0110(15) 0.0091(15) C15 0.0589(19) 0.065(2) 0.0570(18) -0.0180(16) 0.0148(15) -0.0079(16) C37 0.0496(17) 0.064(2) 0.069(2) -0.0125(17) -0.0047(15) 0.0086(15) C30 0.068(2) 0.102(3) 0.0496(19) 0.0001(19) 0.0092(16) -0.011(2) N2 0.095(3) 0.111(3) 0.084(3) -0.026(2) 0.009(2) -0.050(3) C6 0.071(2) 0.0552(19) 0.064(2) 0.0149(16) 0.0048(17) -0.0065(17) C38 0.062(2) 0.059(2) 0.074(2) -0.0169(17) -0.0003(17) 0.0020(16) C16 0.063(2) 0.056(2) 0.081(3) -0.0240(18) 0.0154(18) 0.0018(16) C26 0.071(2) 0.080(3) 0.067(2) -0.012(2) 0.0015(18) 0.013(2) C17 0.067(2) 0.0413(16) 0.079(2) -0.0016(15) 0.0115(18) 0.0048(15) C40 0.055(2) 0.063(2) 0.095(3) -0.011(2) -0.0189(19) 0.0008(16) C33 0.080(3) 0.059(2) 0.083(3) 0.0077(19) 0.008(2) -0.0068(19) C8 0.058(2) 0.070(2) 0.084(3) -0.029(2) 0.0152(19) -0.0075(17) C10 0.069(2) 0.080(3) 0.080(3) -0.023(2) -0.006(2) -0.019(2) C35 0.058(2) 0.094(3) 0.072(2) -0.001(2) 0.0103(18) -0.026(2) C43 0.075(3) 0.079(3) 0.082(3) -0.019(2) 0.010(2) -0.024(2) C3 0.083(3) 0.097(3) 0.055(2) 0.011(2) -0.0108(19) 0.011(2) C41 0.0551(19) 0.056(2) 0.089(3) -0.0091(18) -0.0193(18) 0.0018(16) C34 0.088(3) 0.067(2) 0.077(3) 0.000(2) 0.015(2) -0.024(2) C5 0.103(3) 0.066(2) 0.082(3) 0.028(2) 0.018(3) 0.000(2) C9 0.074(3) 0.088(3) 0.098(3) -0.051(3) 0.012(2) -0.016(2) C28 0.070(3) 0.167(6) 0.059(3) -0.034(3) 0.001(2) 0.015(3) C27 0.082(3) 0.114(4) 0.081(3) -0.038(3) -0.003(2) 0.021(3) C45 0.061(2) 0.088(3) 0.088(3) -0.011(2) -0.005(2) -0.021(2) C42 0.094(3) 0.088(3) 0.091(3) -0.026(3) 0.015(3) -0.036(3) C29 0.075(3) 0.162(6) 0.047(2) 0.000(3) 0.0122(19) -0.007(3) C4 0.103(3) 0.079(3) 0.066(2) 0.025(2) 0.004(2) 0.020(3) C46 0.067(3) 0.128(5) 0.098(4) -0.009(3) -0.009(2) -0.031(3) C47 0.47(2) 0.135(8) 0.235(12) 0.079(8) -0.216(15) -0.114(12) O2 0.122(5) 0.399(13) 0.151(5) 0.042(7) 0.023(4) 0.099(7) C48 0.080(5) 0.400(18) 0.147(8) -0.004(10) 0.016(5) 0.024(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Cl1 106.24(4) . . ? P2 Cu1 P1 111.58(3) . . ? P2 Cu1 Cl1 116.95(4) . . ? N1 Cu1 P1 108.68(8) . . ? N1 Cu1 P2 110.97(8) . . ? N1 Cu1 Cl1 101.74(8) . . ? C7 P1 Cu1 114.04(10) . . ? C7 P1 C13 102.99(13) . . ? C7 P1 C1 103.92(14) . . ? C13 P1 Cu1 119.19(10) . . ? C1 P1 Cu1 113.38(10) . . ? C1 P1 C13 101.42(13) . . ? C31 P2 Cu1 113.05(10) . . ? C31 P2 C25 102.57(16) . . ? C31 P2 C24 106.02(14) . . ? C25 P2 Cu1 121.57(12) . . ? C25 P2 C24 100.75(15) . . ? C24 P2 Cu1 111.21(10) . . ? C18 O1 C19 116.4(2) . . ? C37 N1 Cu1 122.0(2) . . ? C37 N1 C41 116.3(3) . . ? C41 N1 Cu1 121.7(2) . . ? C12 C7 P1 123.8(2) . . ? C8 C7 P1 117.1(3) . . ? C8 C7 C12 119.2(3) . . ? C38 C39 C44 121.8(3) . . ? C40 C39 C44 121.8(3) . . ? C40 C39 C38 116.4(3) . . ? C18 C13 P1 120.7(2) . . ? C18 C13 C14 117.1(3) . . ? C14 C13 P1 122.1(2) . . ? C11 C12 C7 121.0(3) . . ? C2 C1 P1 118.0(3) . . ? C2 C1 C6 119.4(3) . . ? C6 C1 P1 122.6(3) . . ? C32 C31 P2 124.7(3) . . ? C32 C31 C36 118.3(3) . . ? C36 C31 P2 117.0(3) . . ? C13 C18 O1 120.0(3) . . ? C17 C18 O1 118.3(3) . . ? C17 C18 C13 121.7(3) . . ? C30 C25 P2 122.4(3) . . ? C26 C25 P2 118.5(3) . . ? C26 C25 C30 118.9(4) . . ? C24 C19 O1 115.8(3) . . ? C20 C19 O1 122.2(3) . . ? C20 C19 C24 122.0(3) . . ? C19 C24 P2 119.1(2) . . ? C19 C24 C23 117.1(3) . . ? C23 C24 P2 123.2(3) . . ? C15 C14 C13 121.3(3) . . ? C33 C32 C31 121.4(4) . . ? C1 C2 C3 119.7(4) . . ? C22 C21 C20 120.3(3) . . ? C22 C23 C24 121.1(4) . . ? C43 C44 C39 122.0(4) . . ? C45 C44 C39 121.7(4) . . ? C45 C44 C43 116.3(4) . . ? C21 C22 C23 120.4(3) . . ? C35 C36 C31 120.2(4) . . ? C10 C11 C12 119.6(4) . . ? C21 C20 C19 119.0(4) . . ? C16 C15 C14 120.0(3) . . ? N1 C37 C38 123.8(3) . . ? C29 C30 C25 120.2(5) . . ? C42 N2 C46 115.9(4) . . ? C5 C6 C1 119.9(4) . . ? C37 C38 C39 120.2(4) . . ? C15 C16 C17 120.2(3) . . ? C25 C26 C27 120.7(5) . . ? C16 C17 C18 119.7(3) . . ? C39 C40 C41 120.0(4) . . ? C32 C33 C34 119.8(4) . . ? C7 C8 C9 118.8(4) . . ? C9 C10 C11 119.6(4) . . ? C34 C35 C36 120.7(4) . . ? C42 C43 C44 119.9(5) . . ? C4 C3 C2 120.4(4) . . ? N1 C41 C40 123.3(4) . . ? C35 C34 C33 119.7(4) . . ? C4 C5 C6 120.7(4) . . ? C10 C9 C8 121.8(4) . . ? C27 C28 C29 120.3(4) . . ? C28 C27 C26 119.8(5) . . ? C44 C45 C46 118.4(5) . . ? N2 C42 C43 124.6(5) . . ? C28 C29 C30 120.1(5) . . ? C5 C4 C3 119.9(4) . . ? N2 C46 C45 124.8(5) . . ? Cl2 C47 Cl3 121.9(7) . . ? 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 2.2728(8) . ? Cu1 P2 2.2578(8) . ? Cu1 Cl1 2.3358(9) . ? Cu1 N1 2.078(3) . ? P1 C7 1.830(3) . ? P1 C13 1.840(3) . ? P1 C1 1.835(3) . ? P2 C31 1.825(3) . ? P2 C25 1.827(3) . ? P2 C24 1.832(3) . ? O1 C18 1.397(4) . ? O1 C19 1.397(4) . ? Cl2 C47 1.556(11) . ? Cl3 C47 1.707(15) . ? N1 C37 1.329(4) . ? N1 C41 1.329(4) . ? C7 C12 1.386(4) . ? C7 C8 1.383(5) . ? C39 C44 1.492(5) . ? C39 C38 1.388(5) . ? C39 C40 1.367(5) . ? C13 C18 1.386(4) . ? C13 C14 1.402(4) . ? C12 C11 1.384(5) . ? C1 C2 1.376(5) . ? C1 C6 1.392(5) . ? C31 C32 1.392(5) . ? C31 C36 1.398(5) . ? C18 C17 1.384(5) . ? C25 C30 1.392(5) . ? C25 C26 1.381(6) . ? C19 C24 1.391(5) . ? C19 C20 1.388(4) . ? C24 C23 1.402(4) . ? C14 C15 1.383(5) . ? C32 C33 1.381(5) . ? C2 C3 1.392(5) . ? C21 C22 1.371(6) . ? C21 C20 1.382(6) . ? C23 C22 1.380(5) . ? C44 C43 1.390(6) . ? C44 C45 1.372(6) . ? C36 C35 1.397(6) . ? C11 C10 1.380(6) . ? C15 C16 1.371(6) . ? C37 C38 1.368(5) . ? C30 C29 1.382(6) . ? N2 C42 1.289(7) . ? N2 C46 1.326(8) . ? C6 C5 1.379(5) . ? C16 C17 1.378(6) . ? C26 C27 1.383(6) . ? C40 C41 1.393(5) . ? C33 C34 1.392(6) . ? C8 C9 1.399(5) . ? C10 C9 1.353(6) . ? C35 C34 1.372(7) . ? C43 C42 1.370(6) . ? C3 C4 1.373(7) . ? C5 C4 1.358(7) . ? C28 C27 1.372(9) . ? C28 C29 1.373(9) . ? C45 C46 1.385(6) . ? O2 C48 1.350(8) . ?