#------------------------------------------------------------------------------ #$Date: 2020-02-05 01:39:14 +0200 (Wed, 05 Feb 2020) $ #$Revision: 247851 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557227.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_1557227 loop_ _publ_author_name 'Nohara, Isaak' 'Keller, Aramis' 'Tarassenko, Nikolai' 'Prescimone, Alessandro' 'Constable, Edwin C.' 'Housecroft, Catherine E.' _publ_section_title ; Heteroleptic [Cu(P^P)(N^N)][PF6] Compounds with Isomeric Dibromo-1,10-Phenanthroline Ligands ; _journal_issue 1 _journal_name_full Inorganics _journal_page_first 4 _journal_paper_doi 10.3390/inorganics8010004 _journal_volume 8 _journal_year 2020 _chemical_formula_moiety '0.5(C102 H76 Br4 Cu2 N4 O2 P4), F6 P, 1.1[CH2Cl2]' _chemical_formula_sum 'C52.1 H40.2 Br2 Cl2.2 Cu F6 N2 O P3' _chemical_formula_weight 1218.52 _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2019-08-16 _audit_creation_method ; Olex2 1.2 (compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 102.059(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 33.3182(16) _cell_length_b 14.1050(6) _cell_length_c 11.8205(5) _cell_measurement_reflns_used 30478 _cell_measurement_temperature 130 _cell_measurement_theta_max 57.32 _cell_measurement_theta_min 3.33 _cell_volume 5432.5(4) _computing_cell_refinement ; X-Area Recipe 1.33.0.0 (STOE, 2015) ; _computing_data_collection ; X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018) ; _computing_data_reduction ; X-Area Integrate 1.74.2.0 (STOE, 2018) X-Area LANA 1.75.3.0 (STOE, 2018) ; _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 130 _diffrn_detector Pilatus300K _diffrn_detector_area_resol_mean 5.81 _diffrn_detector_type 'DECTRIS PILATUS 300K' _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.975 _diffrn_measurement_details ' 2284 frames, detector distance = 60 mm' _diffrn_measurement_device 'Eulerian 4-circle diffractometer' _diffrn_measurement_device_type 'Stoe StadiVari' _diffrn_measurement_method 'rotation method, \w scans' _diffrn_radiation_collimation '1.2 0.6 mm diameter' _diffrn_radiation_monochromator 'Graded multilayer mirror' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34143 _diffrn_reflns_av_R_equivalents 0.0515 _diffrn_reflns_av_unetI/netI 0.0312 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_h_min -39 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 15005 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_theta_full 53.597 _diffrn_reflns_theta_max 56.714 _diffrn_reflns_theta_min 3.326 _diffrn_source 'Metaljet D2' _diffrn_source_current 3.570 _diffrn_source_power 0.250 _diffrn_source_voltage 70 _exptl_absorpt_coefficient_mu 4.895 _exptl_absorpt_correction_T_max 0.9092 _exptl_absorpt_correction_T_min 0.0046 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(\m~2~-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.490 _exptl_crystal_description plate _exptl_crystal_F_000 2441 _exptl_crystal_recrystallization_method ; The material was recrystallised from a mixture of DCM and Et2O by solvent layering ; _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.163 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.117 _refine_diff_density_min -0.791 _refine_diff_density_rms 0.101 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 417 _refine_ls_number_reflns 5607 _refine_ls_number_restraints 156 _refine_ls_restrained_S_all 1.062 _refine_ls_R_factor_all 0.0863 _refine_ls_R_factor_gt 0.0728 _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^)+(0.0865P)^2^+41.9785P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1853 _refine_ls_wR_factor_ref 0.1973 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4802 _reflns_number_total 5607 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ISN166_130K.cif _cod_data_source_block isn166_130k _cod_original_formula_sum 'C52.10 H40.20 Br2 Cl2.20 Cu F6 N2 O P3' _cod_database_code 1557227 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.828 _shelx_estimated_absorpt_t_min 0.374 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C23-C21 \\sim C24-C23 \\sim C24-C25 \\sim C26-C25 \\sim C27-C26 \\sim C27-C21 with sigma of 0.02 C37-C13 \\sim C33-C13 \\sim C33-C34 \\sim C35-C34 \\sim C35-C36 \\sim C36-C37 with sigma of 0.02 C8-C7 \\sim C12-C7 \\sim C11-C12 \\sim C9-C8 with sigma of 0.02 3. Restrained planarity C13, C33, C34, C35, C36, C37 with sigma of 0.1 C21, C27, C26, C25, C24, C23 with sigma of 0.1 4. Uiso/Uaniso restraints and constraints Uanis(C20) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2 Uanis(C21) = Uanis(C20) = Uanis(C19) = Uanis(C18) = Uanis(C17) = Uanis(C22) 5. Rigid body (RIGU) restrains C21, C27, C26, C25, C24, C23 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C13, C33, C34, C35, C36, C37 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C7, C8, C9, C12, C11, C10 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Fixed Sof: C20(0.5) H20(0.5) C19(0.5) H19(0.5) O1(0.5) C18(0.5) H18(0.5) C15(0.5) C22(0.5) C14(0.5) C17(0.5) C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C31(0.5) H31(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C32(0.5) H32(0.5) C8(0.5) H8(0.5) C16(0.5) C9(0.5) H9(0.5) C36(0.5) H36(0.5) C12(0.5) H12(0.5) C33(0.5) C37(0.5) H37(0.5) C34(0.5) H34(0.5) C35(0.5) H35(0.5) C30(0.5) H30(0.5) C11(0.5) H11(0.5) C27(0.5) H27(0.5) C26(0.5) H26(0.5) C25(0.5) H25(0.5) C24(0.5) H24(0.5) C23(0.5) H23(0.5) 7.a Riding coordinates: C31(H31), C32(H32), C8(H8), C9(H9), C33(H33), C10(H10) 7.b Aromatic/amide H refined with riding coordinates: C39(H39), C20(H20), C40(H40), C43(H43), C41(H41), C42(H42), C2(H2), C19(H19), C3(H3), C6(H6), C18(H18), C36(H36), C12(H12), C37(H37), C34(H34), C35(H35), C30(H30), C11(H11), C27(H27), C26(H26), C25(H25), C24(H24), C23(H23) 7.c Idealised Me refined as rotating group: C29(H29A,H29B,H29C), C28(H28A,H28B,H28C) ; _shelx_res_file ; isn166_130k.res created by SHELXL-2014/7 TITL isn166_130k_a.res in C2/m REM Old TITL ISN166_130K in C2/c #15 REM SHELXT solution in C2/m REM R1 0.320, Rweak 0.022, Alpha 0.051, Orientation as input REM Formula found by SHELXT: C57 Br3 F6 N13 O2 P3 CELL 1.34143 33.3182 14.105 11.8205 90 102.059 90 ZERR 4 0.0016 0.0006 0.0005 0 0.004 0 LATT 7 SYMM -X,+Y,-Z SFAC Br C Cl Cu F H N O P DISP Br -0.9501 1.0411 8191.5115 DISP C 0.0148 0.007 57.7477 DISP Cu -2.9183 3.6937 28015.7787 DISP F 0.06 0.0411 317.6292 DISP H -0 0 0.6481 DISP N 0.0253 0.0136 110.5121 DISP O 0.0412 0.025 193.9543 DISP P 0.2596 0.3354 2524.1876 UNIT 8 208.4 8.8 4 24 160.8 8 4 12 SADI C23 C21 C24 C23 C24 C25 C26 C25 C27 C26 C27 C21 SADI C37 C13 C33 C13 C33 C34 C35 C34 C35 C36 C36 C37 SADI C8 C7 C12 C7 C11 C12 C9 C8 FLAT C13 C33 C34 C35 C36 C37 FLAT C21 C27 C26 C25 C24 C23 RIGU C21 C27 C26 C25 C24 C23 RIGU C13 C33 C34 C35 C36 C37 RIGU C7 C8 C9 C12 C11 C10 ISOR C20 C23 EADP C21 C20 C19 C18 C17 C22 L.S. 10 PLAN 3 SIZE 0.04 0.163 0.25 TEMP -143.15 BOND $H list 4 fmap 2 ACTA ABIN OMIT 3 1 0 OMIT 4 0 1 REM REM REM WGHT 0.086500 41.978500 FVAR 0.11102 BR1 1 0.682342 0.747685 0.564709 11.00000 0.12770 0.03025 = 0.04106 -0.00378 0.02084 -0.02491 CU1 4 0.666283 0.500000 0.570269 10.50000 0.04478 0.02779 = 0.02856 0.00000 0.01382 0.00000 P2 9 0.695392 0.500000 0.414591 10.50000 0.04758 0.02939 = 0.03038 0.00000 0.01654 0.00000 P1 9 0.595959 0.500000 0.539243 10.50000 0.04071 0.03206 = 0.04118 0.00000 0.01504 0.00000 P3 9 0.818880 0.500000 1.003285 10.50000 0.08985 0.03271 = 0.04905 0.00000 0.02729 0.00000 N1 7 0.685290 0.595536 0.708984 11.00000 0.05065 0.03644 = 0.03240 -0.00746 0.01578 -0.00564 F4 5 0.841550 0.500000 0.897527 10.50000 0.14994 0.07834 = 0.10871 0.00000 0.08249 0.00000 F3 5 0.789095 0.420430 0.947001 11.00000 0.10798 0.08405 = 0.17754 -0.06771 0.05520 -0.03294 C38 2 0.751450 0.500000 0.446314 10.50000 0.05852 0.01981 = 0.04065 0.00000 0.02087 0.00000 C39 2 0.775217 0.500000 0.362250 10.50000 0.05015 0.02634 = 0.04365 0.00000 0.02167 0.00000 AFIX 43 H39 6 0.761724 0.500000 0.283059 10.50000 -1.20000 AFIX 0 C5 2 0.688950 0.550293 0.812440 11.00000 0.05549 0.04237 = 0.03070 -0.00022 0.01798 -0.00338 C21 2 0.681239 0.397286 0.318774 11.00000 0.05809 0.03728 = 0.03508 -0.00612 0.01959 -0.00470 PART 1 C20 2 0.713940 0.330711 0.293040 10.50000 0.05809 0.03728 = 0.03508 -0.00612 0.01959 -0.00470 AFIX 43 H20 6 0.741906 0.349286 0.314531 10.50000 -1.20000 AFIX 0 PART 0 C1 2 0.686396 0.687578 0.709806 11.00000 0.06444 0.03560 = 0.04269 -0.01141 0.01838 -0.01178 F2 5 0.798708 0.500000 1.109339 10.50000 0.20424 0.13210 = 0.07509 0.00000 0.08133 0.00000 F1 5 0.850304 0.418466 1.055734 11.00000 0.13822 0.07825 = 0.14471 0.04419 0.03238 0.02876 C40 2 0.816356 0.500000 0.388697 10.50000 0.06308 0.03311 = 0.06195 0.00000 0.02955 0.00000 AFIX 43 H40 6 0.831506 0.500000 0.328952 10.50000 -1.20000 AFIX 0 C4 2 0.692566 0.600952 0.916931 11.00000 0.07602 0.04964 = 0.03244 -0.00395 0.02064 -0.00248 C43 2 0.772067 0.500000 0.562676 10.50000 0.05516 0.04603 = 0.03732 0.00000 0.01621 0.00000 AFIX 43 H43 6 0.756780 0.500000 0.622111 10.50000 -1.20000 AFIX 0 C41 2 0.837112 0.500000 0.506260 10.50000 0.04796 0.04230 = 0.06589 0.00000 0.01496 0.00000 AFIX 43 H41 6 0.866249 0.500000 0.526302 10.50000 -1.20000 AFIX 0 C42 2 0.814250 0.500000 0.591262 10.50000 0.06388 0.04451 = 0.04548 0.00000 0.00735 0.00000 AFIX 43 H42 6 0.827833 0.500000 0.670375 10.50000 -1.20000 AFIX 0 C2 2 0.689959 0.745491 0.807845 11.00000 0.08549 0.03510 = 0.04392 -0.01430 0.01869 -0.00917 AFIX 43 H2 6 0.690250 0.812672 0.802352 11.00000 -1.20000 AFIX 0 C7 2 0.575879 0.500000 0.672460 10.50000 0.04756 0.07149 = 0.04713 0.00000 0.02042 0.00000 PART 1 C19 2 0.704686 0.244971 0.240078 10.50000 0.05809 0.03728 = 0.03508 -0.00612 0.01959 -0.00470 AFIX 43 H19 6 0.725995 0.207689 0.220537 10.50000 -1.20000 AFIX 0 PART 0 C3 2 0.693018 0.700105 0.912552 11.00000 0.10092 0.05414 = 0.04132 -0.02167 0.02579 -0.00807 AFIX 43 H3 6 0.695428 0.736044 0.981617 11.00000 -1.20000 AFIX 0 C6 2 0.694810 0.548045 1.022191 11.00000 0.11860 0.06774 = 0.03274 -0.00474 0.03280 0.00094 AFIX 43 H6 6 0.696320 0.581092 1.092986 11.00000 -1.20000 AFIX 0 C13 2 0.571138 0.401615 0.456734 11.00000 0.03699 0.06421 = 0.09009 -0.03134 0.01116 0.00190 PART 1 O1 8 0.614038 0.403901 0.340703 10.50000 0.04766 0.02286 = 0.03896 -0.00316 0.01390 -0.00129 C18 2 0.663679 0.210788 0.213822 10.50000 0.05809 0.03728 = 0.03508 -0.00612 0.01959 -0.00470 AFIX 43 H18 6 0.657452 0.152409 0.173937 10.50000 -1.20000 AFIX 0 C15 2 0.570574 0.265129 0.329338 10.50000 0.05523 0.02882 = 0.03466 0.00983 0.01210 0.00705 C22 2 0.644473 0.350051 0.304863 10.50000 0.05809 0.03728 = 0.03508 -0.00612 0.01959 -0.00470 C14 2 0.584772 0.349531 0.383394 10.50000 0.04396 0.02660 = 0.03985 -0.00162 0.01551 -0.00134 C17 2 0.632505 0.263626 0.247064 10.50000 0.05809 0.03728 = 0.03508 -0.00612 0.01959 -0.00470 C29 2 0.582639 0.127337 0.199688 10.50000 0.05677 0.04683 = 0.07006 -0.02202 0.02085 -0.00849 AFIX 137 H29A 6 0.598116 0.091743 0.265807 10.50000 -1.50000 H29B 6 0.592961 0.111516 0.130216 10.50000 -1.50000 H29C 6 0.553502 0.110632 0.187592 10.50000 -1.50000 AFIX 0 C31 2 0.528625 0.249758 0.470792 10.50000 0.05403 0.03069 = 0.05778 0.00530 0.01990 -0.00441 AFIX 3 H31 6 0.509325 0.213998 0.501962 10.50000 -1.20000 AFIX 0 C28 2 0.563962 0.291496 0.118395 10.50000 0.07414 0.05827 = 0.04552 0.00159 0.01147 0.00701 AFIX 137 H28A 6 0.535012 0.272681 0.102537 10.50000 -1.50000 H28B 6 0.575611 0.278057 0.050519 10.50000 -1.50000 H28C 6 0.566182 0.359496 0.135579 10.50000 -1.50000 AFIX 0 C32 2 0.542566 0.337390 0.519830 10.50000 0.05054 0.04315 = 0.05222 -0.00386 0.01632 0.00224 AFIX 3 H32 6 0.535606 0.357920 0.589840 10.50000 -1.20000 AFIX 0 C8 2 0.589890 0.555693 0.763885 10.50000 0.04372 0.07917 = 0.05212 -0.01071 0.01728 0.00993 AFIX 3 H8 6 0.607980 0.606133 0.755815 10.50000 -1.20000 AFIX 0 C16 2 0.587904 0.234747 0.224046 10.50000 0.06743 0.02753 = 0.04627 -0.01246 0.01095 0.00516 C9 2 0.577932 0.544683 0.867217 10.50000 0.06010 0.15186 = 0.04879 -0.00294 0.01844 0.00809 AFIX 3 H9 6 0.592182 0.582543 0.929197 10.50000 -1.20000 AFIX 0 PART 0 PART 2 C36 2 0.567332 0.242774 0.394731 10.50000 0.06891 0.05403 = 0.10545 -0.01848 0.02532 -0.00271 AFIX 43 H36 6 0.575241 0.178836 0.412150 10.50000 -1.20000 AFIX 0 C12 2 0.551847 0.580578 0.693461 10.50000 0.05308 0.07936 = 0.05925 -0.02919 0.01420 -0.00162 AFIX 43 H12 6 0.543437 0.625827 0.633677 10.50000 -1.20000 AFIX 0 C33 2 0.543553 0.428365 0.346250 10.50000 0.04512 0.04318 = 0.07200 -0.01712 0.02447 -0.01229 AFIX 3 H33 6 0.536242 0.500005 0.330650 10.50000 -1.20000 AFIX 0 C37 2 0.584372 0.313863 0.471241 10.50000 0.05724 0.04829 = 0.09804 -0.01375 0.03094 -0.00206 AFIX 43 H37 6 0.605917 0.298750 0.534988 10.50000 -1.20000 AFIX 0 C34 2 0.527216 0.356836 0.266667 10.50000 0.06062 0.05692 = 0.07521 -0.02652 0.02240 -0.01529 AFIX 43 H34 6 0.508641 0.372260 0.196577 10.50000 -1.20000 AFIX 0 C35 2 0.538799 0.262907 0.292601 10.50000 0.05580 0.04988 = 0.10136 -0.02346 0.02945 -0.01518 AFIX 43 H35 6 0.527463 0.213215 0.241578 10.50000 -1.20000 AFIX 0 PART 0 PART 1 C30 2 0.542096 0.214494 0.376107 10.50000 0.04229 0.02608 = 0.07094 -0.00503 -0.00235 -0.00558 AFIX 43 H30 6 0.531898 0.155639 0.342960 10.50000 -1.20000 AFIX 0 PART 0 PART 2 C11 2 0.540721 0.593436 0.799405 10.50000 0.07172 0.12385 = 0.07148 -0.04351 0.03482 -0.00749 AFIX 43 H11 6 0.526883 0.647914 0.819151 10.50000 -1.20000 AFIX 0 C27 2 0.641213 0.405177 0.245014 10.50000 0.06343 0.03654 = 0.04039 -0.00387 0.01750 -0.00153 AFIX 43 H27 6 0.624914 0.460548 0.244077 10.50000 -1.20000 AFIX 0 C26 2 0.627527 0.327028 0.174689 10.50000 0.06288 0.04356 = 0.04193 -0.01117 0.01283 -0.00374 AFIX 43 H26 6 0.600999 0.327760 0.125732 10.50000 -1.20000 AFIX 0 C25 2 0.652434 0.249204 0.176381 10.50000 0.07105 0.03798 = 0.04734 -0.01575 0.01658 -0.00680 AFIX 43 H25 6 0.642846 0.195697 0.129698 10.50000 -1.20000 AFIX 0 C24 2 0.691788 0.248363 0.246410 10.50000 0.06885 0.02512 = 0.04786 -0.00213 0.02518 -0.00297 AFIX 43 H24 6 0.708625 0.193964 0.246748 10.50000 -1.20000 AFIX 0 C23 2 0.706906 0.325913 0.315995 10.50000 0.06178 0.02123 = 0.03446 0.00518 0.02071 -0.00393 AFIX 43 H23 6 0.734334 0.327410 0.359342 10.50000 -1.20000 AFIX 0 PART 0 C10 2 0.554873 0.500000 0.889029 10.50000 0.09155 0.18936 = 0.07810 0.00000 0.04182 0.00000 AFIX 3 H10 6 0.543383 0.500000 0.954919 10.50000 -1.20000 AFIX 0 HKLF 4 REM isn166_130k_a.res in C2/m REM R1 = 0.0728 for 4802 Fo > 4sig(Fo) and 0.0863 for all 5607 data REM 417 parameters refined using 156 restraints END WGHT 0.0865 41.9755 REM Highest difference peak 1.117, deepest hole -0.791, 1-sigma level 0.101 Q1 1 0.6976 0.5000 0.5745 10.50000 0.05 1.12 Q2 1 0.6322 0.5000 0.5568 10.50000 0.05 0.91 Q3 1 0.6567 0.7440 0.5607 11.00000 0.05 0.86 ; _shelx_res_checksum 55952 _shelx_hkl_file ; -36 0 -3 4.71 2.41 -34 0 -5 2.92 2.10 -34 0 2 -1.16 2.60 -29 3 -2 7.95 2.76 -25 3 1 11.36 2.27 -33 1 -4 -3.35 2.60 -33 1 1 1.02 2.78 -27 1 3 16.76 2.38 -27 3 -4 -2.55 2.77 -39 -3 1 0.08 2.27 -37 -1 -3 5.87 2.37 -36 0 -2 4.43 2.70 -36 0 -1 10.60 2.82 -33 -1 3 1.15 2.68 -35 -1 2 7.67 2.57 -31 1 -5 6.96 2.51 -30 0 3 27.95 2.55 -30 2 -4 3.65 2.59 -26 2 -6 -1.12 2.77 -37 -1 -2 -1.75 2.43 -33 1 -3 -4.79 2.88 -28 2 -5 6.11 2.63 -27 3 -2 4.66 2.90 -21 3 1 6.63 1.92 -38 -2 -2 -0.77 2.30 -37 -1 -1 1.11 2.39 -34 0 1 2.75 2.71 -28 2 1 99.08 2.79 -18 4 -3 20.78 2.00 -16 4 -2 163.97 2.11 -39 -3 -1 -4.28 2.09 -38 -2 -1 -4.43 2.20 -36 -4 3 -1.33 2.41 -33 1 -2 11.12 2.76 -25 3 -4 7.88 2.41 -23 3 -5 2.67 2.45 -16 4 -3 54.28 1.86 -27 -1 4 -1.54 1.98 -25 3 -1 7.91 2.49 -22 2 2 158.57 2.19 -34 0 -3 -2.82 2.73 -32 0 -5 9.44 2.55 -31 -1 3 22.41 2.62 -31 1 -4 -6.13 2.80 -26 2 1 -0.03 2.54 -20 2 2 269.13 2.38 -21 1 3 -0.72 1.50 -38 -4 1 0.42 2.26 -29 1 -5 2.42 2.60 -26 2 -5 11.03 2.62 -35 -1 -3 -4.29 2.30 -33 -1 -5 2.51 2.49 -32 0 1 1.25 2.67 -27 1 -6 -2.75 2.57 -19 3 0 77.44 2.10 -36 -2 -3 -0.76 2.36 -34 -2 2 7.74 2.73 -29 -1 -7 1.66 2.12 -28 2 -2 -1.01 2.68 -26 0 3 3.05 2.15 -24 2 1 25.90 2.18 -37 -3 -3 1.66 2.14 -34 -2 -5 -1.27 2.12 -31 -1 -6 2.25 2.23 -23 -1 4 4.30 1.71 -38 -4 -1 1.18 2.24 -36 -2 -2 -4.73 2.56 -36 -2 -1 -3.60 2.73 -21 3 -1 -2.07 1.95 -37 -3 -2 -0.37 2.14 -37 -3 -1 3.08 2.30 -32 -2 -6 -4.35 2.09 -30 0 -5 2.69 2.57 -29 1 -4 -4.20 2.55 -22 2 1 154.55 2.27 -32 0 -3 -2.18 2.64 -28 0 -6 -3.14 2.74 -26 -2 4 30.63 1.95 -21 3 -3 10.42 2.14 -19 3 -1 0.26 1.75 -17 3 -5 104.39 2.15 -32 0 -2 4.59 2.73 -25 1 -6 3.86 2.49 -20 2 1 86.35 1.89 -34 -2 -4 -0.33 2.25 -15 3 -5 22.07 1.73 -35 -3 -4 10.10 2.14 -35 -3 1 -4.51 2.14 -31 -1 -5 -0.31 2.59 -24 2 -4 0.58 2.54 -20 2 -6 31.79 2.27 -37 -5 0 0.89 2.23 -33 -1 -2 13.01 2.69 -27 -1 -7 7.47 2.55 -22 2 -5 12.21 2.43 -17 3 -4 5.89 1.71 -35 -5 2 -2.09 2.25 -34 -4 2 8.78 2.30 -34 -2 -3 -2.97 2.39 -33 -5 3 11.16 2.20 -33 -3 2 5.90 2.45 -30 0 0 -0.33 2.39 -29 -1 -6 6.19 2.52 -27 -3 4 -4.10 1.86 -27 1 -4 -6.64 2.50 -24 -2 4 7.32 1.49 -22 2 0 28.09 1.84 -17 3 -3 126.26 1.94 -15 3 -4 1.75 1.58 -37 -5 -2 -1.28 2.02 -36 -4 -3 -5.64 2.09 -35 -3 -3 2.98 2.28 -34 -2 -2 1.48 2.53 -34 -2 -1 2.49 2.64 -30 0 -3 13.92 3.02 -24 0 -7 4.01 2.62 -36 -4 -2 -4.18 2.16 -36 -4 -1 4.82 2.25 -35 -3 -1 -0.65 2.45 -30 0 -2 6.88 2.74 -28 0 -5 9.66 2.49 -25 1 -5 53.46 2.77 -23 1 -6 9.61 2.43 -31 -1 0 20.38 3.02 -30 -2 -6 -3.32 2.34 -28 -2 -7 16.67 2.47 -26 0 -6 8.20 2.53 -23 1 1 9.32 1.90 -22 -2 4 6.59 1.49 -22 2 -4 19.30 2.21 -27 -3 -8 -2.02 1.99 -20 2 -5 30.41 2.22 -34 -6 2 -2.77 2.31 -34 -4 1 8.98 2.65 -32 -2 -4 0.95 2.67 -31 -3 -6 14.33 2.39 -29 -3 3 10.45 2.22 -28 0 0 8.65 2.45 -23 -1 3 1.92 1.70 -22 2 -2 1.29 2.05 -36 -6 0 6.02 2.25 -32 -2 0 5.54 2.91 -29 -3 -7 -1.87 2.13 -29 -1 -5 -0.62 2.72 -34 -4 -4 -1.10 2.08 -33 -5 2 2.20 2.41 -32 -4 2 1.49 2.47 -31 -5 3 7.97 2.33 -21 1 1 29.96 1.73 -20 2 -4 50.06 2.25 -36 -6 -2 -5.50 2.00 -35 -7 1 3.37 2.10 -32 -2 -3 -5.64 2.55 -28 0 -3 1.76 2.59 -27 -1 -6 7.21 2.46 -25 -1 -7 2.82 2.41 -22 0 -7 39.55 2.58 -21 1 -6 6.71 2.21 -18 2 -5 97.02 2.20 -35 -5 -3 0.45 2.10 -33 -3 -3 3.13 2.69 -28 0 -2 9.13 2.61 -26 0 -5 0.89 2.43 -34 -4 -3 -1.29 2.19 -33 -3 -1 1.17 2.55 -29 -1 -4 -2.48 2.56 -29 -1 0 0.58 2.44 -24 -2 -8 -4.59 2.27 -24 0 -6 16.52 2.27 -18 2 -1 136.83 1.88 -34 -6 1 5.70 2.37 -34 -4 -2 5.06 2.38 -33 -7 2 -3.80 2.30 -33 -5 -5 0.50 1.97 -33 -3 -2 8.64 2.59 -26 0 0 30.94 2.26 -25 -1 2 80.89 2.12 -24 0 1 22.11 1.95 -16 2 -5 1.81 1.76 -35 -7 0 2.28 2.26 -31 -3 1 24.45 2.45 -29 -1 -3 9.09 2.91 -28 -2 -6 32.46 2.30 -26 -2 -7 -3.60 2.41 -24 -2 3 18.50 1.83 -23 1 -4 4.06 2.21 -23 1 -1 2.73 2.03 -18 2 -2 80.36 1.93 -34 -8 1 2.86 2.17 -30 -2 -4 5.23 2.78 -29 -3 2 1.73 2.34 -28 -4 3 24.11 2.07 -21 1 -5 15.28 2.22 -18 2 -3 84.32 1.90 -35 -7 -1 -2.21 2.30 -32 -6 2 22.65 2.39 -29 -3 -6 2.32 2.34 -27 -1 -5 7.41 2.45 -26 0 -3 11.69 2.68 -20 0 -7 54.29 2.45 -34 -6 0 -0.33 2.38 -33 -5 -4 1.18 2.25 -31 -5 2 12.70 2.42 -31 -3 -4 2.64 2.39 -30 -4 -6 0.55 2.15 -30 -4 2 0.23 2.11 -27 -3 -7 6.07 2.39 -26 -4 -8 1.56 2.11 -25 -1 -6 -4.19 2.45 -24 0 -5 18.37 2.48 -23 -1 -7 -0.24 2.29 -16 2 -4 13.29 1.65 -34 -6 -3 2.67 2.23 -32 -4 -4 -1.33 2.24 -30 -2 -2 10.09 2.85 -30 -2 -1 47.13 2.69 -29 -5 -7 -2.26 1.92 -28 -4 -7 5.14 2.18 -26 -2 2 2.56 1.95 -24 0 0 15.06 2.03 -22 0 -6 -3.59 2.30 -22 0 1 123.17 1.93 -34 -6 -2 -2.63 2.31 -33 -5 0 2.33 2.37 -22 -2 3 92.96 1.76 -21 1 -4 24.57 2.27 -21 1 -1 3.43 1.81 -34 -8 0 3.33 1.98 -33 -5 -3 -0.25 2.17 -32 -4 -3 10.89 2.67 -17 1 -6 12.36 1.87 -32 -6 -5 4.55 1.97 -34 -8 -1 0.02 2.18 -33 -7 -4 0.56 2.02 -31 -7 2 16.51 2.45 -31 -5 -5 9.16 2.27 -27 -3 2 45.72 2.08 -27 -1 -3 1.96 2.46 -27 -1 -2 14.62 2.46 -24 -2 -7 3.11 2.34 -30 -4 1 24.66 2.35 -28 -2 -4 27.07 2.54 -24 0 -3 14.34 2.21 -21 -1 2 12.00 1.43 -20 0 1 266.29 2.07 -19 1 -1 23.36 1.63 -33 -7 0 3.86 2.11 -27 -5 3 1.79 1.91 -27 -3 -6 11.40 2.48 -23 -3 -8 14.48 2.24 -23 -1 -6 6.94 2.32 -22 0 -5 4.84 2.08 -22 0 0 93.56 2.00 -21 -1 -7 2.55 2.17 -20 0 -6 13.32 2.12 -19 1 -4 6.46 1.94 -33 -9 0 10.39 2.04 -33 -7 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0.05 1.97 -17 -1 -7 3.47 1.85 -30 -10 0 5.98 2.05 -30 -8 -4 2.96 1.92 -30 -8 0 2.91 2.22 -28 -8 -6 4.50 1.86 -24 -4 2 -1.60 1.81 -29 -9 -5 2.83 1.93 -29 -9 1 1.17 2.29 -28 -6 -5 36.63 2.26 -28 -6 1 100.17 2.35 -27 -5 -5 9.03 2.52 -27 -5 1 7.55 1.99 -24 -2 -1 27.72 1.99 -19 -3 -8 4.57 2.15 -18 0 -4 36.40 1.72 -27 -7 2 24.82 2.01 -26 -8 -7 -0.52 1.87 -25 -5 2 10.25 1.91 -25 -3 0 23.86 2.02 -24 -2 -2 16.02 2.04 -23 -3 -6 0.84 2.18 -21 -3 -7 8.09 2.18 -18 0 -2 0.11 1.43 -30 -10 -3 8.42 1.86 -30 -10 -1 12.98 2.15 -29 -7 -4 8.47 2.13 -27 -7 -6 -4.36 1.94 -26 -6 2 4.71 1.90 -21 -7 -9 -1.43 1.68 -16 0 -5 47.37 1.74 -14 0 -6 16.65 1.63 -30 -10 -2 7.03 1.95 -23 -3 1 12.36 1.84 -21 -1 -3 6.07 1.82 -20 -6 -9 0.68 1.86 -29 -9 -4 4.21 2.01 -28 -8 -5 3.60 2.11 -28 -6 -4 47.18 2.40 -27 -5 -4 17.70 2.38 -26 -4 -4 2.30 2.32 -25 -3 -3 73.00 2.43 -25 -3 -2 26.29 2.43 -23 -7 -8 10.36 1.97 -22 -2 0 29.11 1.69 -20 -2 -6 40.01 2.18 -19 -1 -5 39.11 1.90 -19 -1 0 15.30 1.42 -18 -2 -7 6.48 1.92 -29 -11 -1 6.12 1.90 -29 -7 -2 3.89 2.48 -28 -12 0 -0.10 1.67 -28 -10 1 24.97 2.10 -27 -9 -6 -1.84 1.73 -23 -5 -7 0.26 2.19 -22 -6 -8 1.48 2.14 -21 -5 -8 0.56 2.08 -17 -1 -6 11.98 1.86 -28 -6 -3 11.55 2.32 -28 -6 -1 14.65 2.54 -16 0 -4 75.14 1.68 -29 -9 -3 13.00 2.00 -29 -9 -1 2.56 2.24 -27 -7 -5 -5.13 2.30 -27 -5 -3 3.09 2.27 -27 -5 -1 19.86 2.22 -24 -4 1 6.75 1.77 -22 -2 -1 4.15 1.72 -21 -5 3 13.78 1.40 -28 -8 -4 7.50 2.27 -26 -8 -6 4.64 2.07 -26 -6 1 1.74 2.07 -25 -5 1 11.77 2.04 -22 -2 -3 -2.39 1.89 -14 0 -5 10.82 1.38 -12 0 -6 171.22 1.81 -28 -10 -4 21.80 2.04 -28 -8 0 -0.13 2.25 -26 -6 -5 23.85 2.27 -25 -5 -5 9.34 2.26 -21 -3 -6 8.78 2.02 -20 -8 -9 0.64 1.66 -19 -3 -7 2.29 2.05 -27 -9 -5 4.04 1.85 -27 -9 1 10.75 2.06 -25 -7 2 17.40 1.87 -24 -6 2 -0.54 1.70 -20 -2 -5 20.07 1.94 -19 -1 -3 32.81 1.66 -19 -1 -2 0.60 1.51 -27 -7 -4 8.06 2.20 -23 -3 -1 7.84 2.04 -22 -8 -8 7.60 1.84 -22 -4 -6 3.06 2.34 -20 -2 0 34.81 1.49 -28 -10 -1 1.10 2.05 -28 -8 -2 1.01 2.15 -24 -4 -4 15.66 2.21 -23 -3 -3 9.47 2.01 -18 -4 -8 0.17 1.97 -16 -2 -7 3.30 1.76 -15 -1 -6 8.23 1.62 -27 -11 -4 4.32 1.77 -27 -11 0 13.60 2.03 -26 -6 -4 21.52 2.30 -26 -6 0 11.26 2.01 -21 -7 -8 5.14 2.05 -27 -9 -4 -2.16 1.94 -27 -7 -3 4.38 2.22 -26 -8 -5 4.65 2.04 -25 -9 -6 2.10 1.95 -24 -4 -3 54.62 2.49 -22 -6 -7 7.05 2.25 -19 -5 -8 1.35 2.05 -27 -7 -2 -0.01 2.23 -26 -10 -5 5.24 1.75 -26 -10 1 -1.67 2.06 -26 -6 -3 23.34 2.29 -25 -5 -3 13.18 2.46 -25 -5 -1 3.62 2.22 -24 -4 -2 48.93 2.15 -17 -1 -4 42.53 1.62 -15 -3 -8 16.00 1.99 -25 -7 -5 29.22 2.48 -25 -7 1 15.81 2.00 -21 -3 0 6.72 1.65 -20 -2 -3 25.71 1.76 -27 -9 -3 1.87 2.03 -27 -9 -1 3.31 2.27 -24 -8 2 5.58 1.78 -24 -6 1 27.12 1.94 -23 -5 1 -0.65 1.64 -21 -9 -8 -0.74 1.80 -19 -3 -6 6.80 1.85 -17 -3 -7 -3.46 1.89 -17 -1 -3 71.20 1.57 -26 -8 -4 1.63 2.09 -24 -8 -6 9.68 1.99 -24 -6 -5 -3.78 2.18 -21 -3 -4 14.39 1.92 -18 -2 -5 88.40 1.95 -26 -12 -2 7.99 1.94 -26 -10 -4 23.30 1.93 -25 -11 -5 8.51 1.76 -24 -10 -6 -2.88 1.87 -23 -7 2 3.10 1.65 -14 -2 -7 15.82 1.73 -13 -1 -6 11.03 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7 -5 10.39 0.27 13 15 3 13.29 0.31 14 8 -5 106.91 0.43 14 12 -5 41.70 0.46 14 16 -1 10.54 0.32 14 16 0 45.80 0.39 15 13 3 2.62 0.35 15 15 -2 0.96 0.33 15 15 1 20.81 0.36 16 6 -2 67.57 0.32 17 13 -2 3.42 0.39 8 16 -5 63.45 0.38 12 14 -5 15.87 0.35 13 13 -5 6.98 0.40 15 15 -1 4.08 0.38 15 15 0 14.79 0.40 16 6 -1 291.68 0.53 16 10 -4 10.55 0.37 17 7 -1 25.74 0.30 17 9 -3 21.14 0.37 17 11 -3 108.83 0.54 17 13 -1 15.76 0.42 17 13 0 8.32 0.40 18 10 -1 1.87 0.36 12 16 -3 31.08 0.36 14 10 -5 2.13 0.36 16 14 -1 28.19 0.42 16 14 0 47.99 0.45 8 14 -6 26.78 0.37 10 16 -4 31.13 0.38 11 9 -6 3.63 0.30 11 11 -6 41.79 0.41 12 16 2 6.02 0.31 17 11 1 6.38 0.39 9 7 -6 13.86 0.25 9 13 -6 1.54 0.37 15 11 3 50.13 0.42 16 8 -3 132.45 0.47 16 12 -3 57.19 0.49 17 9 -2 82.14 0.45 17 11 -2 32.28 0.44 9 15 -5 9.18 0.33 10 12 -6 83.39 0.47 13 15 2 -0.23 0.35 15 7 2 12.46 0.26 15 11 -4 9.90 0.39 15 13 -3 0.84 0.43 15 13 2 0.71 0.37 17 9 -1 9.33 0.37 6 16 -5 21.57 0.32 12 16 -2 44.49 0.40 13 9 -5 17.29 0.33 13 11 -5 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2.64 12 -14 -3 23.91 3.41 13 -13 -3 2.11 3.53 8 -6 -8 343.52 2.99 12 -10 1 24.69 2.63 14 -8 -5 112.04 3.10 10 -10 -8 15.54 3.08 11 -5 -6 32.20 2.08 12 -8 1 32.33 2.14 8 -16 0 78.22 2.86 8 -4 -7 144.03 2.09 13 -7 -6 30.12 2.68 13 -7 0 87.98 2.39 15 -9 -4 6.13 3.00 10 -14 1 22.30 2.92 10 -4 -6 260.63 2.48 11 -13 1 32.27 2.97 12 -14 -5 10.74 2.95 13 -5 -2 10.29 2.10 14 -6 -4 111.64 2.65 14 -6 -3 117.05 2.56 10 -16 -2 8.49 2.78 11 -15 -1 0.43 2.78 9 -13 -8 -4.57 2.81 10 -12 -8 0.57 2.94 11 -11 2 32.72 2.49 12 -4 -4 226.18 2.40 10 -16 -1 4.33 2.71 13 -13 -6 19.63 3.09 13 -11 -7 10.84 3.12 14 -8 0 280.25 3.16 14 -6 -5 81.85 2.69 12 -14 0 -0.64 3.06 13 -13 0 4.82 3.08 13 -5 -1 12.20 1.89 15 -7 -5 25.25 2.80 16 -8 -3 135.14 3.31 10 -6 -8 44.44 2.41 11 -15 0 6.30 2.82 14 -14 -3 47.54 3.20 14 -6 -1 222.76 2.58 15 -13 -4 1.34 3.55 16 -8 -4 146.18 3.33 12 -10 2 104.95 2.73 12 -8 -8 56.38 3.17 12 -6 1 46.44 1.90 14 -14 -2 18.16 3.20 14 -10 -7 6.63 3.10 16 -8 -2 8.60 2.69 13 -15 -2 14.11 3.23 14 -14 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-4.3723 0.1129 28 6 6 -0.6002 0.1724 28 6 7 -3.9678 0.0651 28 8 0 -0.7963 -0.1139 28 8 1 -0.3429 -0.0019 28 8 2 1.5171 -0.1404 28 8 3 2.4493 0.1077 28 8 4 -1.5607 0.1794 28 8 5 -5.5317 -0.2918 28 8 6 -0.6662 -0.1805 28 10 0 -1.1448 0.1891 28 10 1 -2.0259 -0.2473 28 10 2 1.0093 0.3388 28 10 3 0.5416 0.3672 28 10 4 -1.1444 -0.1407 28 12 0 -2.1510 -0.1519 28 12 1 -0.4492 -0.4099 29 1 0 1.4305 -0.1223 29 1 1 0.1480 0.0232 29 1 2 -1.2409 0.1369 29 1 3 -0.9985 -0.1022 29 1 4 -4.8403 -0.0473 29 1 5 1.7393 -0.1077 29 1 6 3.7016 0.0554 29 1 7 0.0574 0.1400 29 3 0 0.0070 0.0903 29 3 1 1.0525 -0.0058 29 3 2 -0.5670 -0.0500 29 3 3 -3.5596 0.0675 29 3 4 -7.6507 0.0106 29 3 5 -3.5652 0.1953 29 3 6 -4.3561 0.0220 29 3 7 1.0827 0.2554 29 5 0 -1.1724 0.0053 29 5 1 -3.7642 0.0241 29 5 2 -1.9569 -0.0508 29 5 3 1.1099 -0.0146 29 5 4 1.8553 0.0714 29 5 5 3.8258 0.1556 29 5 6 -0.1042 0.0154 29 5 7 2.5189 -0.0507 29 7 0 0.3033 -0.0595 29 7 1 -1.3809 -0.1787 29 7 2 -1.3034 0.0555 29 7 3 -1.4106 -0.0217 29 7 4 1.8409 -0.1936 29 7 5 4.0529 -0.1988 29 7 6 1.5839 -0.0581 29 9 0 0.8664 0.0477 29 9 1 0.9476 0.2398 29 9 2 -0.6817 0.0180 29 9 3 -3.7160 -0.3966 29 9 4 0.8052 -0.1754 29 9 5 4.5657 0.6416 29 11 0 1.3814 -0.3669 29 11 1 2.1933 0.3279 29 11 2 0.7184 -0.2609 30 0 0 -2.3014 -0.0426 30 0 1 1.3737 0.2072 30 0 2 2.9732 -0.3193 30 0 3 1.2645 0.1795 30 0 4 4.3237 -0.0238 30 0 5 -1.7649 0.1209 30 0 7 -4.6140 -0.2011 30 2 0 -1.4986 0.0162 30 2 1 -1.7047 -0.0011 30 2 2 -0.2537 0.0445 30 2 3 2.8494 0.0350 30 2 4 6.8692 -0.0508 30 2 5 0.3337 -0.0267 30 2 6 4.1966 0.0809 30 4 0 0.8501 -0.0933 30 4 1 2.5830 -0.0595 30 4 2 1.4497 -0.0416 30 4 3 -0.5102 -0.0871 30 4 4 3.9252 0.0431 30 4 5 2.2313 -0.1994 30 4 6 2.9213 -0.2605 30 6 0 0.4106 0.0142 30 6 1 3.1990 0.0182 30 6 2 4.9035 0.0659 30 6 3 1.3135 0.0459 30 6 4 -4.0190 -0.0510 30 6 5 -4.4881 0.1024 30 6 6 -0.5465 0.2332 30 8 0 -1.0850 -0.0056 30 8 1 1.4395 0.1387 30 8 2 -0.5542 -0.1376 30 8 3 3.7841 0.0802 30 8 4 0.9525 0.2933 30 8 5 -3.4747 -0.1172 30 10 0 -0.2187 0.1854 30 10 1 -1.6040 -0.3378 30 10 2 -0.4985 -0.1555 30 10 3 1.2624 0.5705 31 1 0 2.3448 0.1223 31 1 1 0.3088 -0.2334 31 1 2 -1.7365 0.1576 31 1 3 -3.3961 -0.0141 31 1 4 -5.3364 0.0304 31 1 5 1.7633 -0.2344 31 1 6 1.5736 -0.2560 31 3 0 0.5975 0.0398 31 3 1 -0.1705 0.0865 31 3 2 1.1918 -0.0299 31 3 3 1.6221 -0.0624 31 3 4 -5.8902 -0.0021 31 3 5 -3.8536 0.1187 31 3 6 -6.6099 0.2042 31 5 0 -0.8846 -0.0566 31 5 1 -2.9630 0.1205 31 5 2 -6.5941 0.0484 31 5 3 -2.0652 0.0724 31 5 4 1.7656 0.0604 31 5 5 1.7164 0.0539 31 7 0 0.2750 0.1284 31 7 1 -3.0721 -0.1985 31 7 2 -2.6774 -0.0348 31 7 3 -3.4514 0.0748 31 7 4 1.5079 -0.0120 31 7 5 2.1215 -0.1877 31 9 0 1.3408 -0.0587 31 9 1 -0.9505 0.0955 31 9 2 1.5282 0.3899 31 9 3 -3.1739 -0.3483 31 11 0 -0.2787 -0.3917 32 0 0 -2.9230 -0.3054 32 0 1 -0.3731 0.2838 32 0 2 2.5375 -0.0817 32 0 3 5.9977 -0.0661 32 0 5 -1.7941 0.0838 32 2 0 -1.2316 -0.0398 32 2 1 -1.0473 0.0278 32 2 2 -1.4316 -0.0146 32 2 3 -0.9981 0.2261 32 2 4 5.5740 -0.0460 32 2 6 1.9464 0.1077 32 4 0 0.2136 0.0364 32 4 1 1.7713 -0.0269 32 4 2 4.1165 -0.0500 32 4 3 -1.2135 -0.1337 32 4 4 -0.2006 -0.0367 32 6 0 0.6669 -0.0231 32 6 1 1.7356 -0.1612 32 6 2 6.1222 -0.0515 32 6 3 6.5814 -0.0554 32 6 4 -2.0974 -0.2284 32 6 5 -1.9158 -0.0154 32 8 0 -1.3816 -0.1400 32 8 1 3.4425 0.2745 32 8 2 0.3817 -0.0357 32 8 3 2.3629 -0.0018 32 8 4 1.4699 0.3209 32 10 0 -0.6253 0.0538 32 10 1 0.2518 -0.0456 33 1 0 1.9301 0.1562 33 1 1 1.4386 -0.1709 33 1 2 0.1516 -0.0947 33 1 3 -3.1009 -0.0650 33 1 4 -6.0600 0.1216 33 1 5 0.5058 -0.0624 33 3 0 0.3583 -0.0365 33 3 1 0.1866 -0.0277 33 3 2 -1.4165 0.0488 33 3 3 4.9144 -0.1729 33 3 4 1.1231 -0.0546 33 5 0 -1.2433 -0.0465 33 5 1 -0.6423 0.1413 33 5 2 -5.8180 0.1358 33 5 3 -6.2344 0.1486 33 5 4 1.1856 0.2966 33 5 5 -0.8455 -0.0746 33 7 0 0.8761 0.1559 33 7 1 -2.5341 -0.0176 33 7 2 -3.5201 -0.1335 33 7 3 -4.8224 0.0448 33 7 4 0.4594 0.1527 33 9 0 1.2417 0.1723 33 9 1 -1.7375 -0.1872 34 0 0 -2.5940 -0.0837 34 0 1 -2.1757 -0.0475 34 0 2 -0.8689 0.2451 34 0 3 4.2877 -0.0358 34 0 5 -0.9701 0.1319 34 2 0 0.0160 0.0983 34 2 1 -1.7658 0.1108 34 2 2 0.1334 -0.0287 34 2 3 -3.9919 0.2893 34 2 4 -0.3704 0.0756 34 2 5 2.1603 0.1242 34 4 0 0.8009 -0.1056 34 4 1 -0.1806 0.0050 34 4 2 4.6963 0.0408 34 4 3 1.6977 -0.0128 34 4 4 -3.7307 -0.2394 34 6 0 0.1086 0.1362 34 6 1 0.4670 -0.1699 34 6 2 2.8153 -0.2037 34 6 3 7.0468 -0.0335 34 8 0 -1.1200 -0.3837 34 8 1 1.8948 0.0695 35 1 0 1.0938 -0.1407 35 1 1 2.8530 -0.0659 35 1 2 1.0342 -0.2460 35 1 3 1.3083 -0.2517 35 3 0 -1.8507 -0.0357 35 3 1 1.4242 -0.1123 35 3 2 -3.3941 -0.0491 35 3 3 1.6014 -0.2169 35 3 4 6.7750 -0.0478 35 5 0 -0.2649 0.0329 35 5 1 0.1698 0.1350 35 5 2 -1.8747 0.2068 35 5 3 -5.6356 0.0279 35 7 0 1.0583 -0.0098 35 7 1 -0.2136 0.0991 36 0 0 -1.3424 0.1171 36 0 1 -4.1627 -0.1458 36 0 2 -1.6550 0.1975 36 0 3 -3.2593 0.1452 36 2 0 1.9250 0.2673 36 2 1 -2.0424 0.2856 36 2 2 1.6309 0.1573 36 2 3 -2.2562 0.2744 36 4 0 1.2012 -0.1320 36 4 1 -0.9198 -0.2243 36 4 2 1.9640 0.0003 36 4 3 3.6859 0.1968 36 6 0 -0.7270 0.2598 36 6 1 -0.1963 0.1086 36 6 2 0.5095 -0.2584 37 1 0 -0.8345 -0.2288 37 1 1 3.6363 -0.1827 37 1 2 -0.0332 -0.3181 37 1 3 4.3338 -0.3380 37 3 0 -2.8070 -0.0803 37 3 1 0.3482 -0.0459 37 3 2 -1.8148 -0.1009 37 3 3 -2.6468 -0.2696 37 5 0 0.5293 -0.1772 37 5 1 0.5299 0.0705 37 5 2 0.1621 0.2506 38 0 0 1.9488 -0.0092 38 0 1 -4.6863 -0.0569 38 2 0 2.1613 0.1380 38 2 1 -0.3854 0.3635 38 2 2 1.5070 0.3478 38 4 0 1.0226 0.2183 38 4 1 0.1484 -0.2507 39 1 0 -2.6768 -0.1466 39 1 1 2.1120 -0.1793 39 3 0 -1.0741 0.0156 39 3 1 -1.8334 -0.0855 0 0 0 0.0 0.0 ; _shelx_fab_checksum 29157 _olex2_date_sample_submission 2019-05-27 _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 ISN166_130K _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.68234(3) 0.74769(4) 0.56471(5) 0.0659(3) Uani 1 1 d . . . . . Cu1 Cu 0.66628(3) 0.5000 0.57027(8) 0.0328(3) Uani 1 2 d S T P . . P2 P 0.69539(6) 0.5000 0.41459(14) 0.0346(4) Uani 1 2 d S T P A . P1 P 0.59596(6) 0.5000 0.53924(16) 0.0370(4) Uani 1 2 d S T P . . P3 P 0.81888(8) 0.5000 1.00328(19) 0.0553(6) Uani 1 2 d S T P . . N1 N 0.68529(13) 0.5955(3) 0.7090(3) 0.0388(9) Uani 1 1 d . . . . . F4 F 0.8415(3) 0.5000 0.8975(7) 0.104(2) Uani 1 2 d S T P . . F3 F 0.78909(17) 0.4204(4) 0.9470(6) 0.119(2) Uani 1 1 d . . . . . C38 C 0.7514(2) 0.5000 0.4463(6) 0.0381(15) Uani 1 2 d S T P . . C39 C 0.7752(2) 0.5000 0.3622(6) 0.0383(15) Uani 1 2 d S T P . . H39 H 0.7617 0.5000 0.2831 0.046 Uiso 1 2 calc RS T P . . C5 C 0.68895(17) 0.5503(4) 0.8124(4) 0.0415(11) Uani 1 1 d . . . . . C21 C 0.68124(16) 0.3973(4) 0.3188(4) 0.0421(8) Uani 1 1 d D U . . . C20 C 0.7139(5) 0.3307(11) 0.2930(13) 0.0421(8) Uani 0.5 1 d . U . A 1 H20 H 0.7419 0.3493 0.3145 0.050 Uiso 0.5 1 calc R . . A 1 C1 C 0.68640(18) 0.6876(4) 0.7098(5) 0.0465(12) Uani 1 1 d . . . . . F2 F 0.7987(3) 0.5000 1.1093(6) 0.130(3) Uani 1 2 d S T P . . F1 F 0.85030(19) 0.4185(4) 1.0557(6) 0.120(2) Uani 1 1 d . . . . . C40 C 0.8164(3) 0.5000 0.3887(8) 0.0503(19) Uani 1 2 d S T P . . H40 H 0.8315 0.5000 0.3290 0.060 Uiso 1 2 calc RS T P . . C4 C 0.6926(2) 0.6010(4) 0.9169(4) 0.0513(14) Uani 1 1 d . . . . . C43 C 0.7721(2) 0.5000 0.5627(6) 0.0452(17) Uani 1 2 d S T P . . H43 H 0.7568 0.5000 0.6221 0.054 Uiso 1 2 calc RS T P . . C41 C 0.8371(3) 0.5000 0.5063(8) 0.0516(19) Uani 1 2 d S T P . . H41 H 0.8662 0.5000 0.5263 0.062 Uiso 1 2 calc RS T P . . C42 C 0.8142(3) 0.5000 0.5913(7) 0.0519(19) Uani 1 2 d S T P . . H42 H 0.8278 0.5000 0.6704 0.062 Uiso 1 2 calc RS T P . . C2 C 0.6900(2) 0.7455(4) 0.8078(5) 0.0541(15) Uani 1 1 d . . . . . H2 H 0.6902 0.8127 0.8024 0.065 Uiso 1 1 calc R . . . . C7 C 0.5759(2) 0.5000 0.6725(7) 0.0539(19) Uani 1 2 d DS TU P . . C19 C 0.7047(5) 0.2450(11) 0.2401(13) 0.0421(8) Uani 0.5 1 d . . . A 1 H19 H 0.7260 0.2077 0.2205 0.050 Uiso 0.5 1 calc R . . A 1 C3 C 0.6930(2) 0.7001(5) 0.9126(5) 0.0639(17) Uani 1 1 d . . . . . H3 H 0.6954 0.7360 0.9816 0.077 Uiso 1 1 calc R . . . . C6 C 0.6948(3) 0.5480(5) 1.0222(5) 0.071(2) Uani 1 1 d . . . . . H6 H 0.6963 0.5811 1.0930 0.085 Uiso 1 1 calc R . . . . C13 C 0.57114(17) 0.4016(5) 0.4567(6) 0.0641(16) Uani 1 1 d D U . . . O1 O 0.6140(2) 0.4039(4) 0.3407(5) 0.0358(14) Uani 0.5 1 d . . . A 1 C18 C 0.6637(4) 0.2108(8) 0.2138(9) 0.0421(8) Uani 0.5 1 d . . . A 1 H18 H 0.6575 0.1524 0.1739 0.050 Uiso 0.5 1 calc R . . A 1 C15 C 0.5706(4) 0.2651(7) 0.3293(10) 0.039(2) Uani 0.5 1 d . . . A 1 C22 C 0.6445(3) 0.3501(7) 0.3049(9) 0.0421(8) Uani 0.5 1 d . . . A 1 C14 C 0.5848(3) 0.3495(6) 0.3834(8) 0.036(2) Uani 0.5 1 d . . . A 1 C17 C 0.6325(3) 0.2636(7) 0.2471(9) 0.0421(8) Uani 0.5 1 d . . . A 1 C29 C 0.5826(4) 0.1273(8) 0.1997(12) 0.057(3) Uani 0.5 1 d . . . A 1 H29A H 0.5981 0.0917 0.2658 0.085 Uiso 0.5 1 calc GR . . A 1 H29B H 0.5930 0.1115 0.1302 0.085 Uiso 0.5 1 calc GR . . A 1 H29C H 0.5535 0.1106 0.1876 0.085 Uiso 0.5 1 calc GR . . A 1 C31 C 0.5286(4) 0.2498(7) 0.4708(10) 0.046(2) Uani 0.5 1 d . . . A 1 H31 H 0.5093 0.2140 0.5020 0.056 Uiso 0.5 1 d R . . A 1 C28 C 0.5640(4) 0.2915(10) 0.1184(10) 0.059(3) Uani 0.5 1 d . . . A 1 H28A H 0.5350 0.2727 0.1025 0.089 Uiso 0.5 1 calc GR . . A 1 H28B H 0.5756 0.2781 0.0505 0.089 Uiso 0.5 1 calc GR . . A 1 H28C H 0.5662 0.3595 0.1356 0.089 Uiso 0.5 1 calc GR . . A 1 C32 C 0.5426(3) 0.3374(8) 0.5198(10) 0.048(2) Uani 0.5 1 d . . . A 1 H32 H 0.5356 0.3579 0.5898 0.057 Uiso 0.5 1 d R . . A 1 C8 C 0.5899(3) 0.5557(10) 0.7639(8) 0.057(3) Uani 0.5 1 d D U . B 1 H8 H 0.6080 0.6061 0.7558 0.069 Uiso 0.5 1 d R . . B 1 C16 C 0.5879(4) 0.2347(7) 0.2240(10) 0.047(3) Uani 0.5 1 d . . . A 1 C9 C 0.5779(5) 0.5447(13) 0.8672(11) 0.086(4) Uani 0.5 1 d D U . B 1 H9 H 0.5922 0.5825 0.9292 0.103 Uiso 0.5 1 d R . . B 1 C36 C 0.5673(5) 0.2428(11) 0.3947(14) 0.075(4) Uani 0.5 1 d D U . A 2 H36 H 0.5752 0.1788 0.4122 0.090 Uiso 0.5 1 calc R . . A 2 C12 C 0.5518(4) 0.5806(10) 0.6935(11) 0.064(3) Uani 0.5 1 d D U . B 2 H12 H 0.5434 0.6258 0.6337 0.076 Uiso 0.5 1 calc R . . B 2 C33 C 0.5436(3) 0.4284(8) 0.3463(9) 0.052(2) Uani 0.5 1 d D U . A 2 H33 H 0.5362 0.5000 0.3307 0.062 Uiso 1 2 d RS T P A 2 C37 C 0.5844(4) 0.3139(7) 0.4712(14) 0.066(3) Uani 0.5 1 d D U . A 2 H37 H 0.6059 0.2988 0.5350 0.079 Uiso 0.5 1 calc R . . A 2 C34 C 0.5272(4) 0.3568(8) 0.2667(12) 0.063(3) Uani 0.5 1 d D U . A 2 H34 H 0.5086 0.3723 0.1966 0.076 Uiso 0.5 1 calc R . . A 2 C35 C 0.5388(4) 0.2629(8) 0.2926(13) 0.067(3) Uani 0.5 1 d D U . A 2 H35 H 0.5275 0.2132 0.2416 0.081 Uiso 0.5 1 calc R . . A 2 C30 C 0.5421(4) 0.2145(7) 0.3761(11) 0.049(3) Uani 0.5 1 d . . . A 1 H30 H 0.5319 0.1556 0.3430 0.058 Uiso 0.5 1 calc R . . A 1 C11 C 0.5407(5) 0.5934(14) 0.7994(12) 0.086(4) Uani 0.5 1 d D U . B 2 H11 H 0.5269 0.6479 0.8192 0.103 Uiso 0.5 1 calc R . . B 2 C27 C 0.6412(3) 0.4052(7) 0.2450(7) 0.046(2) Uani 0.5 1 d D U . A 2 H27 H 0.6249 0.4605 0.2441 0.055 Uiso 0.5 1 calc R . . A 2 C26 C 0.6275(4) 0.3270(7) 0.1747(9) 0.049(2) Uani 0.5 1 d D U . A 2 H26 H 0.6010 0.3278 0.1257 0.059 Uiso 0.5 1 calc R . . A 2 C25 C 0.6524(3) 0.2492(8) 0.1764(10) 0.052(2) Uani 0.5 1 d D U . A 2 H25 H 0.6428 0.1957 0.1297 0.062 Uiso 0.5 1 calc R . . A 2 C24 C 0.6918(3) 0.2484(9) 0.2464(11) 0.045(3) Uani 0.5 1 d D U . A 2 H24 H 0.7086 0.1940 0.2467 0.054 Uiso 0.5 1 calc R . . A 2 C23 C 0.7069(4) 0.3259(7) 0.3160(9) 0.038(2) Uani 0.5 1 d D U . A 2 H23 H 0.7343 0.3274 0.3593 0.045 Uiso 0.5 1 calc R . . A 2 C10 C 0.5549(5) 0.5000 0.8890(12) 0.116(4) Uani 1 2 d S TU P . . H10 H 0.5434 0.5000 0.9549 0.139 Uiso 1 2 d RS T P B . 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 Br1 0.1277(7) 0.0303(3) 0.0411(3) -0.0038(2) 0.0208(4) -0.0249(3) Cu1 0.0448(6) 0.0278(5) 0.0286(5) 0.000 0.0138(4) 0.000 P2 0.0476(10) 0.0294(8) 0.0304(8) 0.000 0.0165(7) 0.000 P1 0.0407(9) 0.0321(8) 0.0412(9) 0.000 0.0150(8) 0.000 P3 0.0898(17) 0.0327(9) 0.0491(11) 0.000 0.0273(11) 0.000 N1 0.051(2) 0.036(2) 0.0324(19) -0.0075(17) 0.0158(18) -0.0056(18) F4 0.150(7) 0.078(4) 0.109(5) 0.000 0.082(5) 0.000 F3 0.108(4) 0.084(3) 0.178(6) -0.068(4) 0.055(4) -0.033(3) C38 0.059(4) 0.020(3) 0.041(4) 0.000 0.021(3) 0.000 C39 0.050(4) 0.026(3) 0.044(4) 0.000 0.022(3) 0.000 C5 0.055(3) 0.042(3) 0.031(2) 0.000(2) 0.018(2) -0.003(2) C21 0.058(2) 0.0373(17) 0.0351(17) -0.0061(14) 0.0196(16) -0.0047(15) C20 0.058(2) 0.0373(17) 0.0351(17) -0.0061(14) 0.0196(16) -0.0047(15) C1 0.064(3) 0.036(3) 0.043(3) -0.011(2) 0.018(2) -0.012(2) F2 0.204(10) 0.132(7) 0.075(4) 0.000 0.081(6) 0.000 F1 0.138(5) 0.078(3) 0.145(5) 0.044(3) 0.032(4) 0.029(3) C40 0.063(5) 0.033(4) 0.062(5) 0.000 0.030(4) 0.000 C4 0.076(4) 0.050(3) 0.032(2) -0.004(2) 0.021(3) -0.002(3) C43 0.055(5) 0.046(4) 0.037(4) 0.000 0.016(3) 0.000 C41 0.048(4) 0.042(4) 0.066(5) 0.000 0.015(4) 0.000 C42 0.064(5) 0.045(4) 0.045(4) 0.000 0.007(4) 0.000 C2 0.085(4) 0.035(3) 0.044(3) -0.014(2) 0.019(3) -0.009(3) C7 0.048(4) 0.071(5) 0.047(4) 0.000 0.020(3) 0.000 C19 0.058(2) 0.0373(17) 0.0351(17) -0.0061(14) 0.0196(16) -0.0047(15) C3 0.101(5) 0.054(4) 0.041(3) -0.022(3) 0.026(3) -0.008(3) C6 0.119(6) 0.068(4) 0.033(3) -0.005(3) 0.033(3) 0.001(4) C13 0.037(3) 0.064(3) 0.090(4) -0.031(3) 0.011(3) 0.002(2) O1 0.048(4) 0.023(3) 0.039(3) -0.003(3) 0.014(3) -0.001(3) C18 0.058(2) 0.0373(17) 0.0351(17) -0.0061(14) 0.0196(16) -0.0047(15) C15 0.055(7) 0.029(5) 0.035(5) 0.010(4) 0.012(5) 0.007(4) C22 0.058(2) 0.0373(17) 0.0351(17) -0.0061(14) 0.0196(16) -0.0047(15) C14 0.044(5) 0.027(4) 0.040(5) -0.002(4) 0.016(4) -0.001(4) C17 0.058(2) 0.0373(17) 0.0351(17) -0.0061(14) 0.0196(16) -0.0047(15) C29 0.057(7) 0.047(6) 0.070(8) -0.022(6) 0.021(6) -0.008(5) C31 0.054(6) 0.031(5) 0.058(6) 0.005(4) 0.020(5) -0.004(4) C28 0.074(8) 0.058(7) 0.046(6) 0.002(5) 0.011(6) 0.007(6) C32 0.051(6) 0.043(6) 0.052(6) -0.004(5) 0.016(5) 0.002(5) C8 0.044(6) 0.079(7) 0.052(5) -0.011(4) 0.017(4) 0.010(5) C16 0.067(7) 0.028(5) 0.046(6) -0.012(4) 0.011(5) 0.005(4) C9 0.060(7) 0.152(12) 0.049(5) -0.003(6) 0.018(5) 0.008(7) C36 0.069(8) 0.054(6) 0.105(9) -0.018(6) 0.025(7) -0.003(5) C12 0.053(6) 0.079(7) 0.059(6) -0.029(5) 0.014(5) -0.002(5) C33 0.045(5) 0.043(5) 0.072(5) -0.017(4) 0.024(4) -0.012(4) C37 0.057(6) 0.048(5) 0.098(8) -0.014(5) 0.031(5) -0.002(4) C34 0.061(6) 0.057(5) 0.075(6) -0.027(5) 0.022(5) -0.015(4) C35 0.056(7) 0.050(5) 0.101(8) -0.023(5) 0.029(6) -0.015(4) C30 0.042(6) 0.026(5) 0.071(8) -0.005(5) -0.002(5) -0.006(4) C11 0.072(8) 0.124(10) 0.071(6) -0.044(6) 0.035(6) -0.007(7) C27 0.063(5) 0.037(4) 0.040(4) -0.004(4) 0.018(4) -0.002(4) C26 0.063(5) 0.044(5) 0.042(5) -0.011(4) 0.013(4) -0.004(4) C25 0.071(6) 0.038(5) 0.047(6) -0.016(4) 0.017(4) -0.007(4) C24 0.069(6) 0.025(4) 0.048(5) -0.002(4) 0.025(5) -0.003(4) C23 0.062(6) 0.021(4) 0.034(5) 0.005(3) 0.021(4) -0.004(3) C10 0.092(8) 0.189(11) 0.078(7) 0.000 0.042(6) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Br Br -0.9501 1.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -2.9183 3.6937 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0600 0.0411 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -6 3 -2 0.0610 6 -3 2 0.0240 1 0 -1 0.0540 -5 1 3 0.1070 3 1 -1 0.0270 -8 4 1 0.0790 4 -3 0 0.0560 -8 -2 3 0.1000 -4 -1 -8 0.0540 5 2 3 0.0250 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 P2 Cu1 P1 117.97(8) . . N1 Cu1 P2 121.55(12) 6_565 . N1 Cu1 P2 121.55(12) . . N1 Cu1 P1 104.73(12) 6_565 . N1 Cu1 P1 104.73(12) . . N1 Cu1 N1 79.2(2) 6_565 . C38 P2 Cu1 115.4(2) . . C38 P2 C21 104.2(2) . 6_565 C38 P2 C21 104.2(2) . . C21 P2 Cu1 113.86(16) . . C21 P2 Cu1 113.86(16) 6_565 . C21 P2 C21 104.0(3) 6_565 . C7 P1 Cu1 114.0(3) . . C13 P1 Cu1 115.21(18) 6_565 . C13 P1 Cu1 115.21(18) . . C13 P1 C7 104.9(3) 6_565 . C13 P1 C7 104.9(3) . . C13 P1 C13 101.2(5) . 6_565 F4 P3 F1 85.7(3) . 6_565 F4 P3 F1 85.7(3) . . F3 P3 F4 91.7(3) 6_565 . F3 P3 F4 91.7(3) . . F3 P3 F3 92.6(5) 6_565 . F3 P3 F1 177.3(4) . 6_565 F3 P3 F1 177.3(4) 6_565 . F3 P3 F1 87.4(3) 6_565 6_565 F3 P3 F1 87.4(3) . . F2 P3 F4 177.6(6) . . F2 P3 F3 90.0(4) . 6_565 F2 P3 F3 90.0(4) . . F2 P3 F1 92.7(4) . 6_565 F2 P3 F1 92.7(4) . . F1 P3 F1 92.6(5) 6_565 . C5 N1 Cu1 110.7(3) . . C1 N1 Cu1 130.3(4) . . C1 N1 C5 117.7(4) . . C39 C38 P2 124.2(6) . . C39 C38 C43 117.7(7) . . C43 C38 P2 118.1(5) . . C38 C39 H39 118.7 . . C40 C39 C38 122.6(7) . . C40 C39 H39 118.7 . . N1 C5 C5 117.9(3) . 6_565 N1 C5 C4 121.6(5) . . C4 C5 C5 120.4(3) . 6_565 C20 C21 P2 120.6(7) . . C22 C21 P2 124.3(5) . . C22 C21 C20 109.6(8) . . C27 C21 P2 113.5(5) . . C23 C21 P2 122.0(7) . . C23 C21 C27 124.4(8) . . C21 C20 H20 118.8 . . C19 C20 C21 122.5(13) . . C19 C20 H20 118.8 . . N1 C1 Br1 116.4(4) . . N1 C1 C2 125.9(5) . . C2 C1 Br1 117.7(4) . . C39 C40 H40 120.2 . . C39 C40 C41 119.6(7) . . C41 C40 H40 120.2 . . C5 C4 C6 118.3(5) . . C3 C4 C5 118.3(5) . . C3 C4 C6 123.4(5) . . C38 C43 H43 119.8 . . C42 C43 C38 120.4(7) . . C42 C43 H43 119.8 . . C40 C41 H41 120.6 . . C42 C41 C40 118.9(8) . . C42 C41 H41 120.6 . . C43 C42 C41 120.8(8) . . C43 C42 H42 119.6 . . C41 C42 H42 119.6 . . C1 C2 H2 121.7 . . C3 C2 C1 116.7(5) . . C3 C2 H2 121.7 . . C8 C7 P1 124.4(6) . . C8 C7 P1 124.4(6) 6_565 . C8 C7 C8 71.9(12) 6_565 . C12 C7 P1 117.6(6) 6_565 . C12 C7 P1 117.6(6) . . C12 C7 C12 104.1(12) . 6_565 C20 C19 H19 119.5 . . C20 C19 C18 121.0(13) . . C18 C19 H19 119.5 . . C4 C3 H3 120.1 . . C2 C3 C4 119.9(5) . . C2 C3 H3 120.1 . . C4 C6 H6 119.4 . . C6 C6 C4 121.2(3) 6_565 . C6 C6 H6 119.4 6_565 . C14 C13 P1 128.2(6) . . C14 C13 C32 108.5(7) . . C32 C13 P1 115.7(6) . . C33 C13 P1 114.4(6) . . C37 C13 P1 123.6(7) . . C37 C13 C33 119.0(9) . . C22 O1 C14 114.2(7) . . C19 C18 H18 120.2 . . C17 C18 C19 119.6(11) . . C17 C18 H18 120.2 . . C14 C15 C16 117.5(9) . . C14 C15 C30 116.9(10) . . C30 C15 C16 125.5(10) . . C21 C22 O1 112.6(8) . . C21 C22 C17 129.1(9) . . O1 C22 C17 117.7(9) . . C13 C14 O1 107.3(7) . . C13 C14 C15 131.7(9) . . C15 C14 O1 119.7(8) . . C18 C17 C22 116.4(10) . . C18 C17 C16 124.5(9) . . C22 C17 C16 119.2(9) . . H29A C29 H29B 109.5 . . H29A C29 H29C 109.5 . . H29B C29 H29C 109.5 . . C16 C29 H29A 109.5 . . C16 C29 H29B 109.5 . . C16 C29 H29C 109.5 . . C32 C31 H31 120.0 . . C30 C31 H31 118.9 . . C30 C31 C32 121.1(10) . . H28A C28 H28B 109.5 . . H28A C28 H28C 109.5 . . H28B C28 H28C 109.5 . . C16 C28 H28A 109.5 . . C16 C28 H28B 109.5 . . C16 C28 H28C 109.5 . . C13 C32 H32 120.6 . . C31 C32 C13 118.8(9) . . C31 C32 H32 120.6 . . C7 C8 C8 54.1(6) . 6_565 C7 C8 H8 118.7 . . C7 C8 C9 89.8(9) . 6_565 C7 C8 C9 122.4(13) . . C8 C8 H8 138.5 6_565 . C8 C8 C9 43.9(5) 6_565 6_565 C9 C8 C8 83.5(10) . 6_565 C9 C8 H8 144.8 6_565 . C9 C8 H8 118.9 . . C9 C8 C9 39.6(12) . 6_565 C15 C16 C29 112.1(9) . . C15 C16 C28 106.9(9) . . C17 C16 C15 107.5(9) . . C17 C16 C29 111.5(9) . . C17 C16 C28 109.0(10) . . C29 C16 C28 109.6(10) . . C8 C9 C8 52.6(9) . 6_565 C8 C9 H9 115.6 . . C8 C9 H9 138.7 6_565 . C9 C9 C8 96.5(10) 6_565 . C9 C9 C8 43.9(5) 6_565 6_565 C9 C9 H9 124.2 6_565 . C10 C9 C8 88.5(13) . 6_565 C10 C9 C8 129.9(17) . . C10 C9 C9 53.8(10) . 6_565 C10 C9 H9 114.5 . . C37 C36 H36 119.1 . . C37 C36 C35 121.7(14) . . C35 C36 H36 119.1 . . C7 C12 H12 119.3 . . C11 C12 C7 121.4(14) . . C11 C12 H12 119.3 . . C13 C33 C33 104.8(5) . 6_565 C13 C33 H33 118.7 . . C33 C33 H33 15.1 6_565 . C34 C33 C13 119.2(10) . . C34 C33 C33 135.7(7) . 6_565 C34 C33 H33 122.0 . . C13 C37 C36 121.0(13) . . C13 C37 H37 119.5 . . C36 C37 H37 119.5 . . C33 C34 H34 120.6 . . C35 C34 C33 118.8(12) . . C35 C34 H34 120.6 . . C36 C35 H35 120.4 . . C34 C35 C36 119.2(13) . . C34 C35 H35 120.4 . . C15 C30 H30 120.0 . . C31 C30 C15 120.0(10) . . C31 C30 H30 120.0 . . C12 C11 H11 124.1 . . C12 C11 C10 111.7(13) . . C10 C11 H11 124.1 . . C21 C27 H27 121.8 . . C26 C27 C21 116.5(9) . . C26 C27 H27 121.8 . . C27 C26 H26 120.0 . . C25 C26 C27 120.0(10) . . C25 C26 H26 120.0 . . C26 C25 H25 119.8 . . C26 C25 C24 120.3(10) . . C24 C25 H25 119.8 . . C25 C24 H24 119.3 . . C25 C24 C23 121.4(11) . . C23 C24 H24 119.3 . . C21 C23 C24 117.0(11) . . C21 C23 H23 121.5 . . C24 C23 H23 121.5 . . C9 C10 C9 72(2) 6_565 . C9 C10 H10 129.9 . . C9 C10 H10 129.9 6_565 . C11 C10 C11 102.1(13) 6_565 . C11 C10 H10 114.3 . . C11 C10 H10 114.3 6_565 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Br1 C1 1.893(5) . Cu1 P2 2.2523(18) . Cu1 P1 2.295(2) . Cu1 N1 2.115(4) . Cu1 N1 2.115(4) 6_565 P2 C38 1.827(8) . P2 C21 1.839(5) . P2 C21 1.839(5) 6_565 P1 C7 1.835(8) . P1 C13 1.796(6) 6_565 P1 C13 1.796(6) . P3 F4 1.590(6) . P3 F3 1.553(5) . P3 F3 1.553(5) 6_565 P3 F2 1.541(7) . P3 F1 1.591(5) 6_565 P3 F1 1.591(5) . N1 C5 1.362(6) . N1 C1 1.299(7) . C38 C39 1.394(9) . C38 C43 1.403(11) . C39 H39 0.9500 . C39 C40 1.341(11) . C5 C5 1.419(10) 6_565 C5 C4 1.410(7) . C21 C20 1.517(16) . C21 C22 1.374(12) . C21 C27 1.437(10) . C21 C23 1.326(11) . C20 H20 0.9500 . C20 C19 1.367(18) . C1 C2 1.402(7) . C40 H40 0.9500 . C40 C41 1.417(13) . C4 C3 1.400(9) . C4 C6 1.439(8) . C43 H43 0.9500 . C43 C42 1.375(12) . C41 H41 0.9500 . C41 C42 1.382(12) . C42 H42 0.9500 . C2 H2 0.9500 . C2 C3 1.378(9) . C7 C8 1.339(11) . C7 C8 1.339(11) 6_565 C7 C12 1.441(11) 6_565 C7 C12 1.441(11) . C19 H19 0.9500 . C19 C18 1.421(18) . C3 H3 0.9500 . C6 C6 1.355(14) 6_565 C6 H6 0.9500 . C13 C14 1.289(11) . C13 C32 1.606(13) . C13 C33 1.480(11) . C13 C37 1.313(11) . O1 C22 1.401(12) . O1 C14 1.414(11) . C18 H18 0.9500 . C18 C17 1.400(15) . C15 C14 1.387(14) . C15 C16 1.538(15) . C15 C30 1.391(16) . C22 C17 1.413(14) . C17 C16 1.510(16) . C29 H29A 0.9800 . C29 H29B 0.9800 . C29 H29C 0.9800 . C29 C16 1.545(14) . C31 H31 0.9501 . C31 C32 1.403(15) . C31 C30 1.383(17) . C28 H28A 0.9800 . C28 H28B 0.9800 . C28 H28C 0.9800 . C28 C16 1.556(16) . C32 H32 0.9501 . C8 C8 1.57(3) 6_565 C8 H8 0.9500 . C8 C9 1.370(12) . C8 C9 1.96(2) 6_565 C9 C8 1.96(2) 6_565 C9 C9 1.26(4) 6_565 C9 H9 0.9497 . C9 C10 1.066(17) . C36 H36 0.9500 . C36 C37 1.390(13) . C36 C35 1.401(13) . C12 H12 0.9500 . C12 C11 1.390(13) . C33 C33 2.02(2) 6_565 C33 H33 1.0467 . C33 C34 1.409(11) . C37 H37 0.9500 . C34 H34 0.9500 . C34 C35 1.396(12) . C35 H35 0.9500 . C30 H30 0.9500 . C11 H11 0.9500 . C11 C10 1.69(2) . C27 H27 0.9500 . C27 C26 1.398(11) . C26 H26 0.9500 . C26 C25 1.374(11) . C25 H25 0.9500 . C25 C24 1.397(12) . C24 H24 0.9500 . C24 C23 1.398(12) . C23 H23 0.9500 . C10 C9 1.066(17) 6_565 C10 C11 1.69(2) 6_565 C10 H10 0.9369 . 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 0.000 0.500 -0.995 467.4 94.0 '0.55 CH2Cl2' 2 0.500 0.000 -0.363 467.4 94.0 '0.55 CH2Cl2'