#------------------------------------------------------------------------------ #$Date: 2022-03-05 00:20:23 +0200 (Sat, 05 Mar 2022) $ #$Revision: 273396 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061202.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_7061202 loop_ _publ_author_name 'Liu, Nian' 'Liu, Li' 'Zhong, Xin-Xin' 'Li, Fa-Bao' 'Li, Feng-Yan' 'Qin, Hai-Mei' _publ_section_title ; Ethynyl \p-coordinated and non-coordinated mononuclear Cu(i) halide diphosphine complexes: synthesis and photophysical studies ; _journal_issue 7 _journal_name_full 'New Journal of Chemistry' _journal_page_first 3236 _journal_page_last 3247 _journal_paper_doi 10.1039/D1NJ05578J _journal_volume 46 _journal_year 2022 _chemical_formula_moiety 'C38 H28 Cl Cu P2' _chemical_formula_sum 'C38 H28 Cl Cu P2' _chemical_formula_weight 645.59 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_Int_Tables_number 2 _atom_sites_solution_primary iterative _audit_creation_date 2020-11-10 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-08-21 deposited with the CCDC. 2022-01-12 downloaded from the CCDC. ; _cell_angle_alpha 94.7320(10) _cell_angle_beta 100.9820(10) _cell_angle_gamma 91.6130(10) _cell_formula_units_Z 2 _cell_length_a 9.44320(10) _cell_length_b 10.08540(10) _cell_length_c 16.6463(2) _cell_measurement_reflns_used 7761 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 73.5660 _cell_measurement_theta_min 2.6920 _cell_volume 1549.47(3) _computing_cell_refinement 'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)' _computing_data_collection 'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)' _computing_data_reduction 'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 1.0000 _diffrn_measured_fraction_theta_max 1.0000 _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 -21.00 26.00 0.50 0.05 -- -37.97 62.00 74.00 94 2 \w -3.00 22.00 0.50 0.05 -- 0.00 62.00 74.00 50 3 \w 6.00 111.00 0.50 0.05 -- 37.97 62.00 74.00 210 4 \w 80.00 128.00 0.50 0.05 -- 112.45 62.00 74.00 96 5 \w 88.00 175.00 0.50 0.05 -- 112.45 77.00 90.00 174 6 \w 143.00 173.00 0.50 0.05 -- 112.45 111.00 -90.00 60 7 \w 100.00 126.00 0.50 0.05 -- 112.45 111.00 -90.00 52 8 \w 83.00 168.00 0.50 0.05 -- 112.45 45.00-180.00 170 9 \w 63.00 114.00 0.50 0.05 -- 37.97 57.00-180.00 102 10 \w 21.00 69.00 0.50 0.05 -- 37.97 -62.00 -63.00 96 11 \w 37.00 80.00 0.50 0.05 -- 112.45 -62.00 -63.00 86 12 \w 77.00 103.00 0.50 0.05 -- 112.45 -94.00-120.00 52 13 \w 34.00 109.00 0.50 0.05 -- 112.45-111.00 30.00 150 14 \w 83.00 108.00 0.50 0.05 -- 112.45 -94.00 60.00 50 15 \w 74.00 99.00 0.50 0.05 -- 112.45-111.00 60.00 50 16 \w 42.00 105.00 0.50 0.05 -- 112.45-111.00 150.00 126 17 \w 40.00 65.00 0.50 0.05 -- 112.45 -94.00 60.00 50 18 \w 30.00 58.00 0.50 0.05 -- 112.45-111.00 60.00 56 19 \w 30.00 114.00 0.50 0.05 -- 112.45-111.00 -60.00 168 20 \w 30.00 56.00 0.50 0.05 -- 112.45 -94.00-120.00 52 21 \w -28.00 15.00 0.50 0.05 -- 37.97 -62.00 -63.00 86 22 \w -45.00 -20.00 0.50 0.05 -- 0.00 -62.00 -63.00 50 23 \w -113.00 -5.00 0.50 0.05 -- -37.97 -62.00 -63.00 216 24 \w -54.00 -25.00 0.50 0.05 -- -98.50 111.00 120.00 58 25 \w -61.00 -36.00 0.50 0.05 -- -98.50 62.00 74.00 50 26 \w -72.00 -24.00 0.50 0.05 -- -98.50 111.00 150.00 96 27 \w -71.00 -31.00 0.50 0.05 -- -98.50 111.00 90.00 80 28 \w -85.00 -26.00 0.50 0.05 -- -98.50 111.00 60.00 118 29 \w -113.00 -88.00 0.50 0.05 -- -98.50 62.00 74.00 50 30 \w -162.00 -67.00 0.50 0.05 -- -98.50 -45.00 0.00 190 31 \w -118.00 -92.00 0.50 0.05 -- -98.50-111.00 90.00 52 32 \w -174.00 -74.00 0.50 0.05 -- -98.50 -62.00 -63.00 200 33 \w -89.00 -60.00 0.50 0.05 -- 0.00-178.00-180.00 58 34 \w 27.00 58.00 0.50 0.05 -- 37.97 57.00-180.00 62 35 \w -3.00 39.00 0.50 0.05 -- -37.97 77.00-180.00 84 36 \w 62.00 119.00 0.50 0.05 -- 37.97 178.00 -60.00 114 37 \w 68.00 150.00 0.50 0.05 -- 112.45 178.00 -60.00 164 38 \w -46.00 -15.00 0.50 0.05 -- -98.50 111.00-150.00 62 39 \w -76.00 -45.00 0.50 0.05 -- -37.97 77.00-180.00 62 40 \w -84.00 -52.00 0.50 0.05 -- -98.50 111.00-150.00 64 41 \w -118.00 -41.00 0.50 0.05 -- -98.50 178.00 150.00 154 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0696924000 _diffrn_orient_matrix_UB_12 0.0666831000 _diffrn_orient_matrix_UB_13 0.0685845000 _diffrn_orient_matrix_UB_21 0.1043919000 _diffrn_orient_matrix_UB_22 0.1224461000 _diffrn_orient_matrix_UB_23 0.0071769000 _diffrn_orient_matrix_UB_31 -0.1091694000 _diffrn_orient_matrix_UB_32 0.0640351000 _diffrn_orient_matrix_UB_33 -0.0648373000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0249 _diffrn_reflns_av_unetI/netI 0.0285 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 14868 _diffrn_reflns_theta_full 66.5994 _diffrn_reflns_theta_max 66.60 _diffrn_reflns_theta_min 2.71 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 2.957 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.84248 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear yellowish yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier yellowish _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.3836 _exptl_crystal_description block _exptl_crystal_F_000 663.3993 _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.4727 _refine_diff_density_min -0.4236 _refine_diff_density_rms 0.0570 _refine_ls_d_res_high 0.8400 _refine_ls_d_res_low 16.2758 _refine_ls_goodness_of_fit_ref 1.0439 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 56 _refine_ls_number_parameters 379 _refine_ls_number_reflns 5469 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0439 _refine_ls_R_factor_all 0.0339 _refine_ls_R_factor_gt 0.0313 _refine_ls_shift/su_max 0.0000 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.4928P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0842 _refine_ls_wR_factor_ref 0.0860 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 11 _reflns_limit_h_min -11 _reflns_limit_k_max 11 _reflns_limit_k_min -12 _reflns_limit_l_max 19 _reflns_limit_l_min 0 _reflns_number_gt 5053 _reflns_number_total 5469 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL ln-s1-cl_a.res in P-1 REM Old TITL LN-S1-Cl in P-1 REM SHELXT solution in P-1 REM R1 0.128, Rweak 0.008, Alpha 0.055, Orientation as input REM Formula found by SHELXT: C38 Cl3 Cu CELL 1.54184 9.4432 10.0854 16.6463 94.732 100.982 91.613 ZERR 2 0.0001 0.0001 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H Cl Cu P UNIT 76 56 2 2 4 L.S. 4 PLAN 9 SIZE 0.04 0.03 0.02 TEMP 20(2) BOND $H LIST 6 fmap 2 ACTA SHEL 999 0.84 OMIT -3 130 WGHT 0.045406 0.492758 FVAR 0.588255 REM REM REM Cu1 4 0.26493 0.38957 0.27290 11.00000 0.03659 0.04120 0.03123 = 0.00966 0.00848 0.00554 P29 5 0.33550 0.24856 0.36786 11.00000 0.03064 0.03274 0.02641 = 0.00489 0.00340 0.00137 P8 5 0.37349 0.43585 0.16829 11.00000 0.02895 0.03659 0.02510 = 0.00438 0.00491 0.00178 Cl42 3 0.07220 0.50912 0.28320 11.00000 0.05337 0.05377 0.05919 = 0.01199 0.02146 0.02087 C9 1 0.43773 0.60788 0.16598 11.00000 0.03465 0.03874 0.02422 = 0.00330 0.00360 -0.00042 C3 1 0.14087 0.29399 0.06859 11.00000 0.02978 0.04242 0.02912 = 0.00476 0.00441 0.00623 C21 1 0.14395 0.21664 0.13784 11.00000 0.02926 0.04112 0.03528 = 0.00182 0.00199 -0.00151 C30 1 0.52225 0.19890 0.38235 11.00000 0.03227 0.03985 0.03225 = 0.00811 0.00435 0.00301 C22 1 0.14532 0.15581 0.19682 11.00000 0.03141 0.03447 0.03558 = 0.00203 0.00116 -0.00121 C15 1 0.52047 0.33437 0.14548 11.00000 0.03172 0.03800 0.03298 = 0.00844 0.00586 0.00197 C24 1 0.13985 0.06936 0.26069 11.00000 0.02994 0.03231 0.03639 = 0.00390 0.00663 0.00262 C23 1 0.22404 0.09390 0.34010 11.00000 0.03308 0.03220 0.03443 = 0.00496 0.00698 0.00164 C2 1 0.23748 0.40407 0.07382 11.00000 0.02818 0.04028 0.02670 = 0.00382 0.00644 0.00645 C36 1 0.30763 0.29424 0.47232 11.00000 0.04107 0.03345 0.02743 = 0.00456 0.00616 -0.00101 C10 1 0.56981 0.64273 0.14639 11.00000 0.04664 0.04468 0.04313 = 0.00379 0.02079 -0.00063 AFIX 43 H10 2 0.62929 0.57682 0.13157 11.00000 -1.20000 AFIX 0 C6 1 0.12693 0.44764 -0.06392 11.00000 0.04063 0.06139 0.02861 = 0.01306 0.00832 0.01565 AFIX 43 H6 2 0.12034 0.50032 -0.10767 11.00000 -1.20000 AFIX 0 C7 1 0.22837 0.48110 0.00745 11.00000 0.03562 0.04649 0.03266 = 0.00902 0.00967 0.00704 AFIX 43 H7 2 0.29063 0.55537 0.01101 11.00000 -1.20000 AFIX 0 C41 1 0.17506 0.34366 0.47976 11.00000 0.03945 0.05413 0.03404 = 0.00455 0.00717 0.00008 AFIX 43 H41 2 0.10785 0.35661 0.43273 11.00000 -1.20000 AFIX 0 C4 1 0.04177 0.25989 -0.00452 11.00000 0.03595 0.05429 0.03615 = 0.00091 0.00036 -0.00178 AFIX 43 H4 2 -0.02050 0.18538 -0.00909 11.00000 -1.20000 AFIX 0 C5 1 0.03608 0.33666 -0.07007 11.00000 0.03710 0.07022 0.02759 = 0.00162 -0.00151 0.01156 AFIX 43 H5 2 -0.02965 0.31309 -0.11867 11.00000 -1.20000 AFIX 0 C14 1 0.35133 0.70780 0.18864 11.00000 0.03312 0.04532 0.04535 = 0.00070 0.00415 0.00328 AFIX 43 H14 2 0.26438 0.68569 0.20377 11.00000 -1.20000 AFIX 0 C20 1 0.64644 0.33507 0.20440 11.00000 0.03890 0.05727 0.04416 = 0.00227 -0.00044 0.00464 AFIX 43 H20 2 0.65417 0.38712 0.25396 11.00000 -1.20000 AFIX 0 C31 1 0.56277 0.07061 0.36554 11.00000 0.04061 0.04248 0.05158 = -0.00177 0.00604 0.00033 AFIX 43 H31 2 0.49253 0.00223 0.34895 11.00000 -1.20000 AFIX 0 C28 1 0.21647 0.00036 0.39661 11.00000 0.05410 0.04473 0.03934 = 0.01255 0.00421 -0.00235 AFIX 43 H28 2 0.27151 0.01510 0.44942 11.00000 -1.20000 AFIX 0 C37 1 0.40883 0.27929 0.54279 11.00000 0.05076 0.05394 0.03501 = 0.00477 0.00089 0.00916 AFIX 43 H37 2 0.49880 0.24697 0.53897 11.00000 -1.20000 AFIX 0 C16 1 0.51123 0.25390 0.07272 11.00000 0.04074 0.05764 0.03918 = 0.00031 0.00444 0.01320 AFIX 43 H16 2 0.42793 0.25182 0.03242 11.00000 -1.20000 AFIX 0 C25 1 0.04875 -0.04554 0.24099 11.00000 0.04213 0.03774 0.04694 = 0.00229 0.00292 -0.00415 AFIX 43 H25 2 -0.00931 -0.06057 0.18902 11.00000 -1.20000 AFIX 0 C40 1 0.14105 0.37420 0.55672 11.00000 0.05053 0.05362 0.04440 = -0.00052 0.01899 -0.00336 AFIX 43 H40 2 0.05076 0.40519 0.56111 11.00000 -1.20000 AFIX 0 C39 1 0.24213 0.35820 0.62638 11.00000 0.07173 0.04728 0.03241 = -0.00098 0.01686 -0.00647 AFIX 43 H39 2 0.21990 0.37814 0.67798 11.00000 -1.20000 AFIX 0 C18 1 0.74954 0.17985 0.11809 11.00000 0.04119 0.06169 0.06756 = 0.01981 0.02107 0.01872 AFIX 43 H18 2 0.82609 0.12846 0.10886 11.00000 -1.20000 AFIX 0 C11 1 0.61271 0.77611 0.14899 11.00000 0.05611 0.05473 0.05369 = 0.00594 0.02220 -0.01265 AFIX 43 H11 2 0.70154 0.79915 0.13646 11.00000 -1.20000 AFIX 0 C38 1 0.37417 0.31338 0.61986 11.00000 0.07346 0.06244 0.02802 = 0.00527 -0.00471 0.00367 AFIX 43 H38 2 0.44254 0.30519 0.66722 11.00000 -1.20000 AFIX 0 C35 1 0.62959 0.29913 0.40826 11.00000 0.03940 0.03816 0.06746 = 0.00649 0.00420 0.00058 AFIX 43 H35 2 0.60422 0.38601 0.42005 11.00000 -1.20000 AFIX 0 C27 1 0.12863 -0.11353 0.37533 11.00000 0.07184 0.04275 0.05800 = 0.02059 0.01314 -0.00676 AFIX 43 H27 2 0.12619 -0.17539 0.41355 11.00000 -1.20000 AFIX 0 C26 1 0.04457 -0.13639 0.29800 11.00000 0.05678 0.03738 0.06145 = 0.00640 0.01106 -0.01071 AFIX 43 H26 2 -0.01504 -0.21310 0.28422 11.00000 -1.20000 AFIX 0 C33 1 0.81278 0.14294 0.39861 11.00000 0.03352 0.06463 0.06695 = 0.01545 0.00735 0.01012 AFIX 43 H33 2 0.90979 0.12429 0.40356 11.00000 -1.20000 AFIX 0 C13 1 0.39387 0.83985 0.18884 11.00000 0.05413 0.04097 0.06106 = -0.00119 0.00664 0.00784 AFIX 43 H13 2 0.33347 0.90623 0.20184 11.00000 -1.20000 AFIX 0 C19 1 0.76051 0.25924 0.19022 11.00000 0.03349 0.07093 0.06486 = 0.01882 -0.00021 0.00950 AFIX 43 H19 2 0.84495 0.26210 0.22972 11.00000 -1.20000 AFIX 0 C34 1 0.77347 0.27031 0.41658 11.00000 0.03442 0.05597 0.07975 = 0.00841 0.00075 -0.00465 AFIX 43 H34 2 0.84434 0.33779 0.43450 11.00000 -1.20000 AFIX 0 C12 1 0.52521 0.87412 0.16990 11.00000 0.07041 0.03914 0.05277 = 0.00347 0.01021 -0.00691 AFIX 43 H12 2 0.55433 0.96328 0.17129 11.00000 -1.20000 AFIX 0 C32 1 0.70782 0.04315 0.37326 11.00000 0.04828 0.04920 0.06936 = 0.00098 0.01235 0.01443 AFIX 43 H32 2 0.73405 -0.04335 0.36120 11.00000 -1.20000 AFIX 0 C17 1 0.62531 0.17651 0.05964 11.00000 0.05510 0.06777 0.05275 = -0.00049 0.01700 0.02038 AFIX 43 H17 2 0.61750 0.12208 0.01096 11.00000 -1.20000 AFIX 0 HKLF 4 END Q1 1 0.133333 0.53125 0.32 11 0.05 0.47 Q4 1 0.433333 0.21875 0.4 11 0.05 0.26 Q7 1 0.2 0.34375 0.58 11 0.05 0.21 Q8 1 0.3 0.4375 0.12 11 0.05 0.21 Q10 1 0.433333 0.53125 0.16 11 0.05 0.2 Q14 1 0.566667 0.3125 0.18 11 0.05 0.19 Q19 1 0.266667 0.28125 0.32 11 0.05 0.19 Q15 1 0.333333 0.28125 0.42 11 0.05 0.19 Q18 1 0.566667 0.25 0.38 11 0.05 0.19 Q16 1 0.7 0.28125 0.42 11 0.05 0.19 Q17 1 0.8 0.9375 0.16 11 0.05 0.19 Q24 1 0.366667 0.40625 0.24 11 0.05 0.18 Q27 1 0.266667 0.5625 0.36 11 0.05 0.17 Q26 1 0.166667 0.09375 0.3 11 0.05 0.17 Q32 1 0.166667 0.1875 0.2 11 0.05 0.16 Q33 1 0.5 0.625 0.14 11 0.05 0.16 Q34 1 0.266667 0.125 0.06 11 0.05 0.16 Q35 1 0.2 -0.25 0.38 11 0.05 0.16 Q30 1 0.5 0.28125 0.12 11 0.05 0.16 Q40 1 0.466667 0.375 0.16 11 0.05 0.15 REM The information below was added by Olex2. REM REM R1 = 0.0313 for 5053 Fo > 4sig(Fo) and 0.0339 for all 5469 data REM 379 parameters refined using 0 restraints REM Highest difference peak 0.4727, deepest hole -0.4236 REM Mean Shift 0.0000, Max Shift 0.0000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0339 REM R1_gt = 0.0313 REM wR_ref = 0.0860 REM GOOF = 1.0439 REM Shift_max = 0.0000 REM Shift_mean = 0.0000 REM Reflections_all = 5469 REM Reflections_gt = 5053 REM Parameters = 379 REM Hole = -0.4236 REM Peak = 0.4727 REM Flack = n/a ; _cod_data_source_file d1nj05578j2.cif _cod_data_source_block LN-S1-Cl _cod_depositor_comments 'Adding full bibliography for 7061196--7061202.cif.' _cod_database_code 7061202 _chemical_oxdiff_formula ' C H O Cl P Cu' _reflns_odcompleteness_completeness 99.98 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C10(H10), C6(H6), C7(H7), C41(H41), C4(H4), C5(H5), C14(H14), C20(H20), C31(H31), C28(H28), C37(H37), C16(H16), C25(H25), C40(H40), C39(H39), C18(H18), C11(H11), C38(H38), C35(H35), C27(H27), C26(H26), C33(H33), C13(H13), C19(H19), C34(H34), C12(H12), C32(H32), C17(H17) ; _iucr_refine_fcf_details ; data_LN-S1-Cl_CCDC1 _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 _cell_length_a 9.44320(10) _cell_length_b 10.08540(10) _cell_length_c 16.6463(2) _cell_angle_alpha 94.7320(10) _cell_angle_beta 100.9820(10) _cell_angle_gamma 91.6130(10) _cell_volume 1549.47(3) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -11 -2 3 80.012 83.943 4.689 19.995 o -11 -2 4 62.329 64.617 6.256 19.295 o -11 -2 5 28.877 22.516 2.543 71.626 o -11 -1 1 2.188 2.607 0.905 765.515 o -11 -1 2 87.060 73.064 3.711 22.138 o -11 -1 3 25.596 24.151 2.716 71.883 o -11 -1 4 0.047 0.737 0.830 1833.320 o -11 -1 5 191.856 193.049 6.457 7.118 o -11 -1 6 309.536 299.740 16.848 2.409 o -11 -1 7 213.816 223.895 6.691 6.078 o -11 0 1 210.141 206.653 10.107 5.127 o -11 0 2 25.563 23.587 2.245 81.413 o -11 0 3 42.534 43.524 4.985 30.416 o -11 0 4 50.034 46.297 5.606 25.066 o -11 0 5 41.483 39.279 6.170 24.582 o -11 0 6 0.631 0.965 0.852 1384.600 o -11 0 7 292.312 297.990 10.825 3.435 o -11 1 1 106.933 100.574 6.435 13.081 o -11 1 2 213.779 202.802 8.829 5.554 o -11 1 3 15.437 11.272 2.064 130.593 o -11 1 4 105.822 96.953 5.568 14.621 o -11 1 5 8.522 11.542 1.674 196.977 o -11 1 6 2.471 0.826 0.867 887.029 o -11 1 7 54.605 58.364 3.247 34.011 o -11 2 1 136.408 124.060 19.781 3.073 o -11 2 2 8.876 9.208 2.500 139.579 o -11 2 3 5.752 5.948 2.630 153.623 o -11 2 4 54.113 66.321 6.271 20.187 o -11 2 5 262.234 238.798 8.868 4.485 o -11 2 6 13.399 12.932 1.643 157.885 o -10 -5 2 13.027 10.374 2.456 122.835 o -10 -5 3 134.997 130.069 5.793 11.134 o -10 -5 4 56.017 55.329 3.822 31.195 o -10 -5 5 220.235 213.461 7.486 5.789 o -10 -5 6 68.348 64.482 4.221 25.170 o -10 -4 1 18.498 18.061 3.497 68.905 o -10 -4 2 16.197 15.764 2.215 113.377 o -10 -4 3 41.066 38.871 3.534 42.370 o -10 -4 4 39.048 45.510 3.911 38.708 o -10 -4 5 73.513 71.742 4.964 21.155 o -10 -4 6 145.273 136.546 6.864 9.515 o -10 -4 7 67.609 72.996 6.791 16.770 o -10 -4 8 0.008 0.464 0.885 1756.520 o -10 -4 9 176.421 175.583 7.247 7.445 o -10 -3 1 2.096 2.588 1.705 375.428 o -10 -3 2 14.709 15.918 2.521 106.055 o -10 -3 3 21.906 21.935 2.958 73.688 o -10 -3 4 111.172 108.709 6.538 12.382 o -10 -3 5 121.619 124.631 9.710 8.150 o -10 -3 6 154.266 171.928 8.304 7.539 o -10 -3 7 32.395 43.029 5.606 29.216 o -10 -3 8 54.716 49.904 8.193 15.271 o -10 -3 9 119.324 133.676 15.417 4.578 o -10 -3 10 3.661 4.216 1.471 370.139 o -10 -2 1 39.158 39.832 3.901 40.014 o -10 -2 2 53.160 63.352 7.513 16.647 o -10 -2 3 16.064 13.781 3.294 80.177 o -10 -2 4 80.945 83.024 8.409 12.138 o -10 -2 5 447.691 446.313 14.937 1.768 o -10 -2 6 0.029 -1.243 1.849 441.212 o -10 -2 7 228.157 210.321 9.370 5.060 o -10 -2 8 15.833 16.264 2.604 99.709 o -10 -2 9 31.786 37.752 3.574 47.637 o -10 -2 10 195.231 192.019 8.061 6.349 o -10 -2 11 38.669 42.958 3.480 43.012 o -10 -1 1 102.317 109.848 6.712 12.680 o -10 -1 2 154.302 167.568 14.622 4.400 o -10 -1 3 126.242 136.965 15.027 4.664 o -10 -1 4 128.705 129.203 10.837 7.034 o -10 -1 5 0.989 0.665 1.878 381.818 o -10 -1 6 75.672 70.787 5.573 19.195 o -10 -1 7 380.078 389.127 13.604 2.238 o -10 -1 8 68.475 70.784 5.274 21.073 o -10 -1 9 207.234 197.163 6.850 6.493 o -10 -1 10 67.454 79.152 7.196 15.533 o -10 -1 11 21.185 25.621 2.695 77.650 o -10 -1 12 30.284 30.834 3.872 47.411 o -10 0 1 149.006 149.790 8.141 8.147 o -10 0 2 24.997 21.230 3.280 64.085 o -10 0 3 247.839 258.149 11.150 4.000 o -10 0 4 2.967 3.468 2.456 199.187 o -10 0 5 134.038 120.389 10.519 7.241 o -10 0 6 516.570 536.659 16.860 1.368 o -10 0 7 87.061 77.589 4.653 19.527 o -10 0 8 297.354 313.441 9.389 3.551 o -10 0 9 145.370 142.724 5.769 10.259 o -10 0 10 137.161 136.399 9.479 7.724 o -10 0 11 107.340 102.917 5.240 14.733 o -10 0 12 63.971 63.316 5.115 22.946 o -10 1 1 918.954 947.273 24.592 0.533 o -10 1 2 49.031 43.248 3.732 36.285 o -10 1 3 0.084 -0.725 1.541 630.174 o -10 1 4 52.812 45.638 4.695 29.032 o -10 1 5 21.601 29.285 3.759 55.557 o -10 1 6 149.425 144.497 7.926 8.377 o -10 1 7 146.946 163.158 8.197 7.960 o -10 1 8 243.391 279.756 10.447 4.094 o -10 1 9 0.952 -0.037 0.929 1286.920 o -10 1 10 494.448 500.905 16.819 1.461 o -10 1 11 6.946 6.589 2.023 200.401 o -10 1 12 46.582 41.902 4.277 33.892 o -10 2 1 383.087 389.886 11.350 2.422 o -10 2 2 17.686 20.070 2.615 90.915 o -10 2 3 26.891 27.857 5.187 36.169 o -10 2 4 223.994 199.491 7.934 5.704 o -10 2 5 24.199 24.058 2.726 73.699 o -10 2 6 52.863 54.813 4.442 29.102 o -10 2 7 42.811 43.838 2.908 45.093 o -10 2 8 75.570 78.834 4.278 22.195 o -10 2 9 84.226 101.138 4.417 18.814 o -10 2 10 529.389 541.394 15.720 1.380 o -10 2 11 87.131 87.243 6.993 14.075 o -10 3 1 6.787 13.176 2.065 171.584 o -10 3 2 255.229 276.409 9.767 4.130 o -10 3 3 132.832 127.679 5.163 11.945 o -10 3 4 27.839 20.531 2.084 83.200 o -10 3 5 0.656 1.380 0.893 1219.710 o -10 3 6 69.811 73.536 3.782 25.342 o -10 3 7 0.144 0.410 0.752 2227.140 o -10 3 8 28.084 24.095 2.013 80.887 o -10 3 9 83.458 81.579 7.311 13.960 o -10 3 10 2.669 5.780 2.081 244.760 o -10 4 1 0.535 1.076 0.826 1460.590 o -10 4 2 381.193 381.628 17.541 1.903 o -10 4 3 70.270 76.698 4.422 22.916 o -10 4 4 42.183 37.532 3.316 43.972 o -10 4 5 21.485 27.083 2.634 77.343 o -10 4 6 35.989 37.508 2.971 51.210 o -10 4 7 24.749 29.291 2.524 72.995 o -10 4 8 51.741 51.195 3.110 37.317 o -10 4 9 0.013 0.433 1.474 673.404 o -10 5 1 45.390 46.103 3.267 40.414 o -10 5 2 9.150 6.618 2.312 157.987 o -10 5 3 651.457 616.502 13.681 1.124 o -10 5 4 46.088 44.249 3.140 41.432 o -10 5 5 16.948 23.803 2.299 97.494 o -10 5 6 2.563 1.781 0.823 830.034 o -10 5 7 112.094 113.155 5.509 13.534 o -9 -6 1 0.763 0.613 0.896 1309.400 o -9 -6 2 36.011 39.532 5.173 31.576 o -9 -6 3 10.748 17.148 2.401 121.537 o -9 -6 4 6.362 11.247 2.114 177.240 o -9 -6 5 0.203 0.477 1.124 1074.690 o -9 -6 6 236.280 217.464 12.600 3.971 o -9 -6 7 158.259 151.337 8.092 7.863 o -9 -6 8 224.131 208.813 7.681 5.693 o -9 -6 9 47.204 42.458 10.519 11.014 o -9 -5 1 87.640 94.898 7.658 12.639 o -9 -5 2 1.724 4.490 1.456 440.206 o -9 -5 3 7.136 3.715 1.705 254.978 o -9 -5 4 14.412 21.047 3.049 83.825 o -9 -5 5 3.247 3.908 1.653 339.013 o -9 -5 6 256.227 249.546 10.461 4.117 o -9 -5 7 221.292 232.983 9.914 4.823 o -9 -5 8 1.015 1.248 0.970 1021.960 o -9 -5 9 316.017 313.552 8.903 3.444 o -9 -5 10 4.854 9.540 1.918 218.561 o -9 -5 11 0.855 0.478 1.026 1071.100 o -9 -4 1 43.391 43.359 4.221 35.134 o -9 -4 2 15.574 12.191 2.431 112.435 o -9 -4 3 1.207 2.064 1.415 551.988 o -9 -4 4 39.858 33.753 5.693 28.029 o -9 -4 5 0.941 2.476 1.553 483.451 o -9 -4 6 147.193 140.276 8.742 7.920 o -9 -4 7 199.204 200.639 13.409 4.199 o -9 -4 8 61.279 56.755 4.983 24.551 o -9 -4 9 77.339 81.148 5.649 18.150 o -9 -4 10 40.284 44.176 4.122 36.871 o -9 -4 11 2.894 3.495 1.394 433.924 o -9 -4 12 7.856 6.849 2.283 167.527 o -9 -3 1 93.866 102.462 6.932 13.159 o -9 -3 2 50.740 49.140 4.877 28.172 o -9 -3 3 53.092 45.758 9.811 11.964 o -9 -3 4 75.197 71.956 8.409 12.765 o -9 -3 5 266.232 289.584 12.352 3.421 o -9 -3 6 0.818 1.445 1.878 374.939 o -9 -3 7 62.298 71.028 5.887 20.032 o -9 -3 8 96.051 93.610 6.641 13.792 o -9 -3 9 1.513 2.771 1.532 457.839 o -9 -3 10 246.891 241.245 26.731 1.578 o -9 -3 11 251.103 269.009 10.520 4.051 o -9 -3 12 63.093 78.202 7.008 16.406 o -9 -3 13 11.695 14.391 3.121 93.004 o -9 -2 1 1126.400 1175.270 29.247 0.368 o -9 -2 2 172.696 173.041 11.530 5.412 o -9 -2 3 0.303 2.731 1.590 491.413 o -9 -2 4 0.935 1.589 1.907 359.613 o -9 -2 5 294.922 291.526 26.919 1.445 o -9 -2 6 162.483 170.918 9.410 6.687 o -9 -2 7 82.510 73.681 6.161 16.776 o -9 -2 8 36.341 33.469 5.245 31.844 o -9 -2 9 48.714 46.792 4.588 30.575 o -9 -2 10 208.284 199.472 10.389 5.112 o -9 -2 11 48.723 42.920 3.399 38.686 o -9 -2 12 174.435 177.935 6.612 7.809 o -9 -2 13 330.072 325.213 18.119 2.124 o -9 -2 14 3.964 3.545 1.402 390.172 o -9 -1 1 153.685 161.767 17.165 3.585 o -9 -1 2 698.284 739.487 21.843 0.808 o -9 -1 3 26.633 26.103 3.804 52.278 o -9 -1 4 8.557 6.473 3.208 105.903 o -9 -1 5 94.210 81.897 9.247 10.320 o -9 -1 6 251.434 249.653 11.577 3.907 o -9 -1 7 0.145 0.005 1.265 918.098 o -9 -1 8 212.925 217.473 10.328 4.928 o -9 -1 9 0.206 0.987 1.369 719.580 o -9 -1 10 110.686 110.708 9.710 8.694 o -9 -1 11 101.875 94.869 5.019 15.988 o -9 -1 12 50.060 47.301 4.250 32.029 o -9 -1 13 441.478 448.338 13.594 1.870 o -9 -1 14 6.073 8.055 1.618 251.065 o -9 0 1 13.470 17.576 3.185 84.516 o -9 0 2 268.378 280.485 17.570 2.540 o -9 0 3 3.235 5.684 2.311 205.319 o -9 0 4 464.793 533.574 26.500 1.056 o -9 0 5 148.945 165.481 9.590 6.966 o -9 0 6 57.579 58.196 5.621 22.604 o -9 0 7 558.531 541.203 25.257 0.983 o -9 0 8 150.969 145.534 8.325 8.021 o -9 0 9 406.108 407.408 17.975 1.751 o -9 0 10 87.718 76.842 5.701 17.098 o -9 0 11 176.211 172.392 6.753 7.765 o -9 0 12 22.265 23.858 2.983 71.380 o -9 0 13 98.203 103.404 5.764 14.685 o -9 0 14 0.037 0.520 1.329 811.674 o -9 1 1 1.585 4.506 1.794 336.923 o -9 1 2 278.810 266.960 17.194 2.579 o -9 1 3 18.685 16.819 4.624 48.897 o -9 1 4 101.633 117.480 11.429 7.316 o -9 1 5 12.629 12.409 2.885 102.024 o -9 1 6 227.922 244.059 12.397 3.974 o -9 1 7 122.085 128.969 8.146 9.486 o -9 1 8 68.783 63.195 4.413 24.536 o -9 1 9 617.307 615.897 26.644 0.842 o -9 1 10 34.550 35.045 3.861 43.867 o -9 1 11 509.194 545.220 24.043 1.085 o -9 1 12 0.874 1.878 1.994 330.854 o -9 1 13 148.614 145.791 10.692 6.522 o -9 1 14 5.763 5.520 2.138 203.443 o -9 2 1 68.700 62.070 5.875 19.812 o -9 2 2 383.641 407.260 21.674 1.546 o -9 2 3 28.695 28.319 3.256 57.415 o -9 2 4 51.263 49.597 3.596 35.020 o -9 2 5 58.917 44.153 3.428 34.111 o -9 2 6 552.069 516.325 14.179 1.416 o -9 2 7 66.894 66.624 4.627 23.825 o -9 2 8 173.661 179.633 7.388 7.392 o -9 2 9 312.832 311.833 11.572 3.094 o -9 2 10 212.390 202.951 13.669 3.981 o -9 2 11 384.734 400.354 19.853 1.682 o -9 2 12 3.514 7.253 2.716 154.885 o -9 2 13 131.530 131.891 9.883 7.633 o -9 2 14 3.759 5.548 2.081 232.325 o -9 3 1 445.891 489.092 11.936 1.878 o -9 3 2 459.367 483.089 23.292 1.238 o -9 3 3 433.106 447.921 11.433 2.039 o -9 3 4 38.146 40.493 3.236 46.171 o -9 3 5 23.330 25.789 2.615 75.898 o -9 3 6 60.535 57.175 3.754 29.884 o -9 3 7 0.482 0.372 1.191 923.519 o -9 3 8 23.327 26.276 2.738 73.132 o -9 3 9 134.050 108.305 6.719 10.855 o -9 3 10 498.578 488.811 22.136 1.221 o -9 3 11 177.878 177.868 12.108 5.053 o -9 3 12 206.220 189.918 12.137 4.595 o -9 3 13 150.830 140.647 9.681 7.167 o -9 4 1 872.465 925.870 20.471 0.607 o -9 4 2 74.559 77.462 6.220 17.264 o -9 4 3 1043.030 1092.680 21.385 0.459 o -9 4 4 117.930 116.347 5.421 13.086 o -9 4 5 53.045 53.232 3.627 33.529 o -9 4 6 38.468 35.186 2.873 51.220 o -9 4 7 27.330 30.873 2.626 66.904 o -9 4 8 0.801 1.484 0.904 1141.210 o -9 4 9 17.936 17.339 3.843 62.641 o -9 4 10 262.504 255.430 14.565 3.154 o -9 4 11 45.048 42.711 5.462 27.179 o -9 4 12 218.244 203.356 11.761 4.488 o -9 5 1 94.874 98.411 6.372 14.151 o -9 5 2 282.024 289.038 17.194 2.512 o -9 5 3 232.904 278.186 9.701 4.411 o -9 5 4 36.432 39.039 3.664 43.648 o -9 5 5 5.046 12.346 2.124 182.071 o -9 5 6 56.820 58.783 5.498 23.157 o -9 5 7 88.141 85.407 4.793 18.537 o -9 5 8 161.235 152.153 10.895 6.096 o -9 5 9 232.481 192.259 11.819 4.367 o -9 5 10 53.147 51.246 4.133 31.113 o -9 5 11 78.903 77.245 6.849 15.417 o -9 6 1 88.049 81.744 4.772 18.835 o -9 6 2 70.937 76.471 6.907 16.018 o -9 6 3 68.351 56.398 3.970 27.017 o -9 6 4 198.956 209.143 7.708 6.214 o -9 6 5 1.843 5.138 1.593 377.755 o -9 6 6 20.562 19.901 3.771 60.300 o -9 6 7 183.081 166.565 8.268 6.852 o -9 6 8 0.304 0.520 1.416 690.843 o -9 6 9 19.816 27.395 4.046 53.279 o -9 7 1 26.823 26.210 4.306 45.700 o -9 7 2 1.668 2.167 1.734 386.366 o -9 7 3 222.872 187.548 11.819 4.510 o -9 7 4 0.980 1.766 1.224 716.211 o -9 7 5 221.776 237.361 26.326 1.661 o -9 7 6 27.389 36.151 4.653 39.335 o -8 -8 1 1.368 2.913 1.141 676.243 o -8 -8 2 56.807 64.371 6.748 18.452 o -8 -8 3 53.499 51.988 5.520 24.266 o -8 -8 4 34.476 42.433 4.306 38.144 o -8 -8 5 1.747 2.813 1.205 605.986 o -8 -8 6 113.487 120.247 5.783 12.816 o -8 -7 1 51.206 44.519 6.314 21.950 o -8 -7 2 40.642 42.865 3.843 39.118 o -8 -7 3 0.587 0.200 0.946 1349.830 o -8 -7 4 53.472 53.144 6.097 21.825 o -8 -7 5 55.438 62.170 4.880 25.610 o -8 -7 6 10.208 14.073 2.523 123.014 o -8 -7 7 234.244 245.032 9.798 4.589 o -8 -7 8 104.224 107.327 8.294 10.547 o -8 -7 9 97.667 111.693 13.438 5.992 o -8 -7 10 64.572 59.377 7.629 15.553 o -8 -6 1 21.771 14.352 2.832 82.716 o -8 -6 2 121.493 107.817 5.422 13.136 o -8 -6 3 25.549 21.969 3.684 56.473 o -8 -6 4 64.518 57.160 7.109 16.993 o -8 -6 5 72.580 80.122 6.064 17.722 o -8 -6 6 58.037 47.946 5.924 22.192 o -8 -6 7 569.645 601.573 14.286 1.278 o -8 -6 8 70.638 67.597 4.977 21.911 o -8 -6 9 900.942 944.800 27.148 0.519 o -8 -6 10 0.238 1.639 1.267 774.351 o -8 -6 11 11.544 11.550 2.283 135.418 o -8 -6 12 43.767 37.292 7.066 20.453 o -8 -5 1 21.110 15.684 3.016 78.120 o -8 -5 2 110.920 101.714 5.598 13.954 o -8 -5 3 54.689 48.014 4.942 27.051 o -8 -5 4 0.168 2.312 2.167 294.790 o -8 -5 5 36.373 35.289 5.043 33.011 o -8 -5 6 47.958 41.425 9.117 13.758 o -8 -5 7 29.013 40.255 6.155 26.909 o -8 -5 8 328.229 349.675 13.512 2.611 o -8 -5 9 184.253 187.225 8.025 6.684 o -8 -5 10 232.090 229.507 8.061 5.234 o -8 -5 11 274.598 284.221 11.013 3.627 o -8 -5 12 0.081 4.152 2.341 244.430 o -8 -5 13 29.259 23.017 2.626 69.395 o -8 -5 14 58.554 51.496 5.202 24.704 o -8 -4 1 702.457 665.777 19.969 0.879 o -8 -4 2 156.120 182.730 9.744 6.513 o -8 -4 3 11.599 12.321 2.735 111.280 o -8 -4 4 118.765 131.313 11.935 6.463 o -8 -4 5 257.044 249.426 11.728 3.817 o -8 -4 6 81.883 84.960 9.334 10.647 o -8 -4 7 23.057 27.897 3.954 52.105 o -8 -4 8 258.907 285.775 20.922 2.109 o -8 -4 9 33.404 28.846 3.814 46.777 o -8 -4 10 1039.050 1120.640 22.427 0.449 o -8 -4 11 1117.570 1152.320 28.005 0.381 o -8 -4 12 136.997 134.752 10.403 7.084 o -8 -4 13 74.659 63.084 6.300 17.824 o -8 -4 14 116.241 111.146 6.690 11.801 o -8 -4 15 26.145 23.639 3.208 62.848 o -8 -3 1 491.244 506.824 16.960 1.455 o -8 -3 2 48.076 46.959 11.328 9.669 o -8 -3 3 425.014 431.472 15.915 1.802 o -8 -3 4 61.733 50.803 7.427 16.679 o -8 -3 5 29.764 35.725 5.129 34.369 o -8 -3 6 785.186 781.114 32.308 0.561 o -8 -3 7 86.844 83.284 6.580 15.040 o -8 -3 8 66.621 76.209 6.748 16.819 o -8 -3 9 269.148 279.074 9.759 3.956 o -8 -3 10 67.877 81.337 6.358 17.420 o -8 -3 11 196.166 201.465 8.093 6.208 o -8 -3 12 232.231 262.141 9.012 4.708 o -8 -3 13 59.888 70.559 5.548 21.516 o -8 -3 14 0.456 0.564 0.813 1675.500 o -8 -3 15 438.418 420.268 12.156 2.028 o -8 -2 1 568.323 630.534 19.647 1.088 o -8 -2 2 224.863 222.716 10.902 4.547 o -8 -2 3 4.974 11.537 2.613 144.627 o -8 -2 4 235.507 233.121 16.096 3.099 o -8 -2 5 3.576 6.184 2.716 157.483 o -8 -2 6 220.311 207.448 23.277 2.033 o -8 -2 7 13.097 20.710 3.378 77.141 o -8 -2 8 827.800 851.073 23.796 0.626 o -8 -2 9 27.860 23.024 2.839 67.517 o -8 -2 10 6.660 6.791 2.131 190.649 o -8 -2 11 448.644 444.080 15.597 1.728 o -8 -2 12 73.118 75.802 5.905 18.316 o -8 -2 13 83.302 82.240 6.049 16.514 o -8 -2 14 7.524 9.998 1.743 207.443 o -8 -2 15 129.282 123.205 4.533 12.975 o -8 -2 16 138.200 131.116 6.176 10.575 o -8 -1 1 8.647 9.352 2.439 144.274 o -8 -1 2 969.882 1031.140 38.579 0.379 o -8 -1 3 72.734 64.601 5.945 18.927 o -8 -1 4 70.331 61.524 8.409 13.359 o -8 -1 5 27.718 24.257 4.060 48.774 o -8 -1 6 2.696 6.473 2.977 139.608 o -8 -1 7 76.819 66.408 8.294 13.045 o -8 -1 8 495.279 488.315 13.580 1.630 o -8 -1 9 0.204 0.104 1.259 906.541 o -8 -1 10 8.171 8.415 3.988 75.257 o -8 -1 11 323.806 331.330 14.897 2.513 o -8 -1 12 118.450 121.390 8.005 9.935 o -8 -1 13 0.193 1.204 0.928 1347.050 o -8 -1 14 0.745 2.073 1.317 651.749 o -8 -1 15 180.875 192.487 6.666 7.353 o -8 -1 16 20.764 19.031 1.955 103.589 o -8 0 1 823.609 890.280 25.028 0.601 o -8 0 2 8.394 10.259 3.670 83.711 o -8 0 3 1021.490 1055.200 32.337 0.403 o -8 0 4 69.628 60.281 8.352 13.556 o -8 0 5 343.965 320.774 14.651 2.467 o -8 0 6 364.138 376.394 14.788 2.227 o -8 0 7 1.472 2.393 1.633 426.169 o -8 0 8 0.355 1.770 1.218 800.139 o -8 0 9 352.595 345.190 15.706 2.252 o -8 0 10 75.341 73.897 6.122 17.614 o -8 0 11 89.686 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1296.910 o 9 1 6 65.072 65.972 4.574 24.434 o 9 1 7 55.712 69.908 4.444 26.523 o 9 1 8 147.494 167.927 8.727 7.519 o 9 2 0 3.603 2.845 1.220 478.539 o 9 2 1 61.450 63.262 4.496 25.768 o 9 2 2 48.941 52.389 4.669 29.300 o 9 2 3 173.350 149.519 11.357 5.671 o 9 2 4 125.849 120.832 7.123 10.530 o 9 2 5 25.984 30.208 3.381 57.169 o 9 2 6 11.135 10.113 2.033 156.145 o 9 2 7 1.483 -0.433 1.387 627.129 o 9 3 0 333.709 326.166 13.069 2.702 o 9 3 1 241.207 237.932 10.678 4.309 o 9 3 2 1.539 0.914 1.052 856.824 o 9 3 3 37.176 47.017 6.126 24.875 o 9 3 4 541.505 516.350 21.905 1.139 o 9 3 5 56.711 19.269 24.173 2.480 o 9 3 6 76.366 79.594 5.996 17.500 o 9 4 0 501.714 481.226 38.955 0.668 o 9 4 1 29.168 23.982 3.174 60.191 o 9 4 2 188.913 167.129 7.847 6.907 o 9 4 3 158.090 144.779 10.230 6.608 o 9 4 4 52.514 49.416 5.751 23.684 o 9 4 5 157.619 144.808 9.363 7.149 o 9 5 0 157.974 165.943 7.735 7.875 o 9 5 1 330.890 314.562 10.829 3.051 o 9 5 2 221.029 210.320 11.906 4.369 o 9 5 3 6.668 7.427 2.370 165.872 o 9 5 4 0.513 0.405 1.185 923.314 o 9 6 0 87.602 82.033 4.754 18.916 o 9 6 1 671.384 682.225 23.118 0.838 o 10 -5 0 2.680 4.111 1.017 579.580 o 10 -5 1 4.929 3.309 0.915 497.917 o 10 -4 0 93.492 93.964 5.636 15.767 o 10 -4 1 26.138 22.220 2.799 70.922 o 10 -4 2 0.819 1.517 0.981 1020.830 o 10 -4 3 134.043 118.858 7.398 9.919 o 10 -3 0 368.926 360.879 20.171 1.752 o 10 -3 1 1.337 1.924 1.382 566.670 o 10 -3 2 22.759 23.465 2.791 74.876 o 10 -3 3 97.783 86.791 4.636 17.570 o 10 -3 4 9.104 10.750 2.399 141.424 o 10 -2 0 219.879 210.301 7.823 5.716 o 10 -2 1 192.385 199.644 9.052 5.908 o 10 -2 2 281.813 282.890 9.744 3.801 o 10 -2 3 2.443 2.595 1.276 527.398 o 10 -2 4 23.657 28.002 3.815 53.628 o 10 -2 5 54.815 60.801 5.375 23.820 o 10 -1 0 235.785 236.045 10.115 4.542 o 10 -1 1 756.602 803.838 20.413 0.747 o 10 -1 2 63.158 65.014 3.765 28.032 o 10 -1 3 270.044 263.309 12.961 3.380 o 10 -1 4 108.853 115.014 7.918 10.605 o 10 -1 5 9.335 9.190 2.341 147.903 o 10 0 0 599.995 580.902 21.962 1.008 o 10 0 1 1.064 3.215 1.259 612.694 o 10 0 2 370.567 412.617 12.408 2.334 o 10 0 3 308.287 322.708 10.368 3.263 o 10 0 4 13.464 17.223 3.150 85.892 o 10 0 5 48.905 53.374 5.057 27.199 o 10 1 0 0.416 1.391 1.221 814.502 o 10 1 1 63.980 60.833 3.615 28.971 o 10 1 2 53.137 63.392 3.620 31.816 o 10 1 3 2.581 1.705 1.589 412.963 o 10 1 4 61.643 75.915 6.444 18.160 o 10 1 5 25.762 25.257 3.526 57.346 o 10 2 0 21.254 18.463 2.621 85.337 o 10 2 1 219.243 199.610 17.931 2.913 o 10 2 2 199.378 196.247 10.895 5.087 o 10 2 3 86.362 66.148 5.982 17.181 o 10 2 4 203.694 197.547 10.374 5.204 o 10 3 0 93.690 81.608 7.427 13.057 o 10 3 1 11.378 9.313 1.670 182.512 o 10 3 2 18.094 23.812 3.497 66.071 o 10 3 3 52.606 39.908 4.335 31.895 o 10 4 0 14.671 19.448 3.381 75.707 o 10 4 1 144.245 128.076 7.513 9.193 o 11 -1 0 298.236 301.233 13.524 2.939 o 11 0 0 13.729 8.987 2.456 122.807 o ; _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 1.241 _oxdiff_exptl_absorpt_empirical_full_min 0.736 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -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_refinement_flags_posn Cu1 Cu 0.26493(3) 0.38957(3) 0.272899(16) 0.03565(10) Uani 1.000000 . P29 P 0.33550(5) 0.24856(4) 0.36786(3) 0.03008(11) Uani 1.000000 . P8 P 0.37349(5) 0.43585(5) 0.16829(3) 0.03016(11) Uani 1.000000 . Cl42 Cl 0.07220(6) 0.50912(6) 0.28320(4) 0.05330(15) Uani 1.000000 . C9 C 0.43773(19) 0.60788(18) 0.16598(10) 0.0328(4) Uani 1.000000 . C3 C 0.14087(19) 0.29399(19) 0.06859(11) 0.0338(4) Uani 1.000000 . C21 C 0.14395(19) 0.21664(19) 0.13784(11) 0.0359(4) Uani 1.000000 . C30 C 0.5223(2) 0.19890(19) 0.38235(11) 0.0347(4) Uani 1.000000 . C22 C 0.14532(19) 0.15581(18) 0.19682(11) 0.0346(4) Uani 1.000000 . C15 C 0.52047(19) 0.33437(19) 0.14548(11) 0.0340(4) Uani 1.000000 . C24 C 0.13985(19) 0.06936(18) 0.26069(11) 0.0328(4) Uani 1.000000 . C23 C 0.22404(19) 0.09390(18) 0.34010(11) 0.0331(4) Uani 1.000000 . C2 C 0.23748(18) 0.40407(18) 0.07382(10) 0.0314(4) Uani 1.000000 . C36 C 0.3076(2) 0.29424(18) 0.47232(11) 0.0340(4) Uani 1.000000 . C10 C 0.5698(2) 0.6427(2) 0.14639(12) 0.0433(5) Uani 1.000000 . H10 H 0.6293(2) 0.5768(2) 0.13157(12) 0.0519(5) Uiso 1.000000 R C6 C 0.1269(2) 0.4476(2) -0.06392(11) 0.0426(5) Uani 1.000000 . H6 H 0.1203(2) 0.5003(2) -0.10767(11) 0.0511(6) Uiso 1.000000 R C7 C 0.2284(2) 0.4811(2) 0.00745(11) 0.0374(4) Uani 1.000000 . H7 H 0.2906(2) 0.5554(2) 0.01101(11) 0.0449(5) Uiso 1.000000 R C41 C 0.1751(2) 0.3437(2) 0.47976(12) 0.0425(5) Uani 1.000000 . H41 H 0.1079(2) 0.3566(2) 0.43273(12) 0.0510(5) Uiso 1.000000 R C4 C 0.0418(2) 0.2599(2) -0.00452(12) 0.0433(5) Uani 1.000000 . H4 H -0.0205(2) 0.1854(2) -0.00909(12) 0.0519(6) Uiso 1.000000 R C5 C 0.0361(2) 0.3367(2) -0.07007(12) 0.0460(5) Uani 1.000000 . H5 H -0.0296(2) 0.3131(2) -0.11867(12) 0.0552(6) Uiso 1.000000 R C14 C 0.3513(2) 0.7078(2) 0.18864(12) 0.0419(4) Uani 1.000000 . H14 H 0.2644(2) 0.6857(2) 0.20377(12) 0.0503(5) Uiso 1.000000 R C20 C 0.6464(2) 0.3351(2) 0.20440(13) 0.0480(5) Uani 1.000000 . H20 H 0.6542(2) 0.3871(2) 0.25396(13) 0.0576(6) Uiso 1.000000 R C31 C 0.5628(2) 0.0706(2) 0.36554(13) 0.0456(5) Uani 1.000000 . H31 H 0.4925(2) 0.0022(2) 0.34895(13) 0.0548(6) Uiso 1.000000 R C28 C 0.2165(2) 0.0004(2) 0.39661(13) 0.0463(5) Uani 1.000000 . H28 H 0.2715(2) 0.0151(2) 0.44942(13) 0.0555(6) Uiso 1.000000 R C37 C 0.4088(2) 0.2793(2) 0.54279(12) 0.0474(5) Uani 1.000000 . H37 H 0.4988(2) 0.2470(2) 0.53897(12) 0.0569(6) Uiso 1.000000 R C16 C 0.5112(2) 0.2539(2) 0.07272(13) 0.0463(5) Uani 1.000000 . H16 H 0.4279(2) 0.2518(2) 0.03242(13) 0.0556(6) Uiso 1.000000 R C25 C 0.0488(2) -0.0455(2) 0.24099(13) 0.0432(5) Uani 1.000000 . H25 H -0.0093(2) -0.0606(2) 0.18902(13) 0.0519(5) Uiso 1.000000 R C40 C 0.1410(2) 0.3742(2) 0.55672(13) 0.0486(5) Uani 1.000000 . H40 H 0.0508(2) 0.4052(2) 0.56111(13) 0.0583(6) Uiso 1.000000 R C39 C 0.2421(3) 0.3582(2) 0.62638(12) 0.0500(5) Uani 1.000000 . H39 H 0.2199(3) 0.3781(2) 0.67798(12) 0.0600(6) Uiso 1.000000 R C18 C 0.7495(2) 0.1798(2) 0.11809(16) 0.0543(6) Uani 1.000000 . H18 H 0.8261(2) 0.1285(2) 0.10886(16) 0.0652(7) Uiso 1.000000 R C11 C 0.6127(3) 0.7761(2) 0.14899(14) 0.0535(6) Uani 1.000000 . H11 H 0.7015(3) 0.7991(2) 0.13646(14) 0.0642(7) Uiso 1.000000 R C38 C 0.3742(3) 0.3134(2) 0.61986(13) 0.0565(6) Uani 1.000000 . H38 H 0.4425(3) 0.3052(2) 0.66722(13) 0.0678(7) Uiso 1.000000 R C35 C 0.6296(2) 0.2991(2) 0.40826(15) 0.0491(5) Uani 1.000000 . H35 H 0.6042(2) 0.3860(2) 0.42005(15) 0.0589(6) Uiso 1.000000 R C27 C 0.1286(3) -0.1135(2) 0.37533(15) 0.0567(6) Uani 1.000000 . H27 H 0.1262(3) -0.1754(2) 0.41355(15) 0.0681(7) Uiso 1.000000 R C26 C 0.0446(3) -0.1364(2) 0.29800(15) 0.0521(5) Uani 1.000000 . H26 H -0.0150(3) -0.2131(2) 0.28422(15) 0.0625(6) Uiso 1.000000 R C33 C 0.8128(2) 0.1429(2) 0.39861(15) 0.0547(6) Uani 1.000000 . H33 H 0.9098(2) 0.1243(2) 0.40356(15) 0.0656(7) Uiso 1.000000 R C13 C 0.3939(3) 0.8399(2) 0.18884(15) 0.0529(5) Uani 1.000000 . H13 H 0.3335(3) 0.9062(2) 0.20184(15) 0.0634(7) Uiso 1.000000 R C19 C 0.7605(2) 0.2592(3) 0.19022(16) 0.0569(6) Uani 1.000000 . H19 H 0.8449(2) 0.2621(3) 0.22972(16) 0.0682(7) Uiso 1.000000 R C34 C 0.7735(2) 0.2703(3) 0.41658(17) 0.0581(6) Uani 1.000000 . H34 H 0.8443(2) 0.3378(3) 0.43450(17) 0.0697(7) Uiso 1.000000 R C12 C 0.5252(3) 0.8741(2) 0.16990(14) 0.0545(6) Uani 1.000000 . H12 H 0.5543(3) 0.9633(2) 0.17129(14) 0.0655(7) Uiso 1.000000 R C32 C 0.7078(3) 0.0431(2) 0.37326(16) 0.0555(6) Uani 1.000000 . H32 H 0.7341(3) -0.0434(2) 0.36120(16) 0.0666(7) Uiso 1.000000 R C17 C 0.6253(3) 0.1765(3) 0.05964(15) 0.0577(6) Uani 1.000000 . H17 H 0.6175(3) 0.1221(3) 0.01096(15) 0.0692(7) Uiso 1.000000 R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.03659(16) 0.04120(17) 0.03123(15) 0.00554(12) 0.00848(11) 0.00966(11) P29 0.0306(2) 0.0327(2) 0.0264(2) 0.00137(17) 0.00340(17) 0.00489(17) P8 0.0290(2) 0.0366(2) 0.0251(2) 0.00178(17) 0.00491(17) 0.00438(17) Cl42 0.0534(3) 0.0538(3) 0.0592(3) 0.0209(2) 0.0215(2) 0.0120(2) C9 0.0347(9) 0.0387(10) 0.0242(8) -0.0004(7) 0.0036(7) 0.0033(7) C3 0.0298(9) 0.0424(10) 0.0291(9) 0.0062(7) 0.0044(7) 0.0048(7) C21 0.0293(9) 0.0411(10) 0.0353(10) -0.0015(7) 0.0020(7) 0.0018(8) C30 0.0323(9) 0.0399(10) 0.0322(9) 0.0030(7) 0.0043(7) 0.0081(7) C22 0.0314(9) 0.0345(9) 0.0356(10) -0.0012(7) 0.0012(7) 0.0020(8) C15 0.0317(9) 0.0380(10) 0.0330(9) 0.0020(7) 0.0059(7) 0.0084(7) C24 0.0299(9) 0.0323(9) 0.0364(9) 0.0026(7) 0.0066(7) 0.0039(7) C23 0.0331(9) 0.0322(9) 0.0344(9) 0.0016(7) 0.0070(7) 0.0050(7) C2 0.0282(8) 0.0403(10) 0.0267(8) 0.0065(7) 0.0064(7) 0.0038(7) C36 0.0411(10) 0.0334(9) 0.0274(9) -0.0010(7) 0.0062(7) 0.0046(7) C10 0.0466(11) 0.0447(11) 0.0431(11) -0.0006(9) 0.0208(9) 0.0038(9) C6 0.0406(10) 0.0614(13) 0.0286(9) 0.0157(9) 0.0083(8) 0.0131(9) C7 0.0356(10) 0.0465(11) 0.0327(9) 0.0070(8) 0.0097(8) 0.0090(8) C41 0.0394(10) 0.0541(12) 0.0340(10) 0.0001(9) 0.0072(8) 0.0045(9) C4 0.0360(10) 0.0543(12) 0.0362(10) -0.0018(9) 0.0004(8) 0.0009(9) C5 0.0371(10) 0.0702(14) 0.0276(9) 0.0116(10) -0.0015(8) 0.0016(9) C14 0.0331(10) 0.0453(11) 0.0454(11) 0.0033(8) 0.0042(8) 0.0007(9) C20 0.0389(11) 0.0573(13) 0.0442(11) 0.0046(9) -0.0004(9) 0.0023(10) C31 0.0406(11) 0.0425(11) 0.0516(12) 0.0003(9) 0.0060(9) -0.0018(9) C28 0.0541(12) 0.0447(11) 0.0393(11) -0.0023(9) 0.0042(9) 0.0125(9) C37 0.0508(12) 0.0539(13) 0.0350(10) 0.0092(10) 0.0009(9) 0.0048(9) C16 0.0407(11) 0.0576(13) 0.0392(11) 0.0132(9) 0.0044(9) 0.0003(9) C25 0.0421(11) 0.0377(10) 0.0469(11) -0.0042(8) 0.0029(9) 0.0023(8) C40 0.0505(12) 0.0536(13) 0.0444(11) -0.0034(10) 0.0190(10) -0.0005(9) C39 0.0717(15) 0.0473(12) 0.0324(10) -0.0065(11) 0.0169(10) -0.0010(9) C18 0.0412(12) 0.0617(14) 0.0676(15) 0.0187(10) 0.0211(11) 0.0198(12) C11 0.0561(13) 0.0547(13) 0.0537(13) -0.0126(11) 0.0222(11) 0.0059(10) C38 0.0735(16) 0.0624(14) 0.0280(10) 0.0037(12) -0.0047(10) 0.0053(9) C35 0.0394(11) 0.0382(11) 0.0675(14) 0.0006(9) 0.0042(10) 0.0065(10) C27 0.0718(16) 0.0428(12) 0.0580(14) -0.0068(11) 0.0131(12) 0.0206(10) C26 0.0568(13) 0.0374(11) 0.0614(14) -0.0107(9) 0.0111(11) 0.0064(10) C33 0.0335(11) 0.0646(15) 0.0669(15) 0.0101(10) 0.0073(10) 0.0155(12) C13 0.0541(13) 0.0410(12) 0.0611(14) 0.0078(10) 0.0066(11) -0.0012(10) C19 0.0335(11) 0.0709(16) 0.0649(15) 0.0095(10) -0.0002(10) 0.0188(12) C34 0.0344(11) 0.0560(14) 0.0798(17) -0.0047(10) 0.0008(11) 0.0084(12) C12 0.0704(16) 0.0391(11) 0.0528(13) -0.0069(11) 0.0102(11) 0.0035(10) C32 0.0483(13) 0.0492(13) 0.0694(15) 0.0144(10) 0.0123(11) 0.0010(11) C17 0.0551(14) 0.0678(15) 0.0528(13) 0.0204(12) 0.0170(11) -0.0005(11) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940 47.77840 -9.55739974976 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Cu -1.96878 0.60861 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660 64.81260 1.19099998474 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600 68.16450 1.11489999294 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' 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 P8 Cu1 P29 127.31(2) . . ? Cl42 Cu1 P29 118.22(2) . . ? Cl42 Cu1 P8 114.38(2) . . ? C30 P29 Cu1 117.49(6) . . ? C23 P29 Cu1 108.50(6) . . ? C23 P29 C30 105.77(9) . . ? C36 P29 Cu1 117.70(6) . . ? C36 P29 C30 104.06(8) . . ? C36 P29 C23 101.63(8) . . ? C9 P8 Cu1 117.44(6) . . ? C15 P8 Cu1 119.36(6) . . ? C15 P8 C9 105.01(8) . . ? C2 P8 Cu1 106.81(6) . . ? C2 P8 C9 104.02(8) . . ? C2 P8 C15 102.12(8) . . ? C10 C9 P8 123.60(15) . . ? C14 C9 P8 117.26(14) . . ? C14 C9 C10 119.09(18) . . ? C2 C3 C21 120.33(16) . . ? C4 C3 C21 120.28(18) . . ? C4 C3 C2 119.38(17) . . ? C22 C21 C3 177.9(2) . . ? C31 C30 P29 124.19(15) . . ? C35 C30 P29 117.06(15) . . ? C35 C30 C31 118.67(18) . . ? C24 C22 C21 173.1(2) . . ? C20 C15 P8 118.61(15) . . ? C16 C15 P8 123.12(14) . . ? C16 C15 C20 118.26(19) . . ? C23 C24 C22 122.79(16) . . ? C25 C24 C22 117.58(17) . . ? C25 C24 C23 119.61(17) . . ? C24 C23 P29 119.72(13) . . ? C28 C23 P29 121.82(15) . . ? C28 C23 C24 118.43(17) . . ? C3 C2 P8 117.23(13) . . ? C7 C2 P8 123.35(15) . . ? C7 C2 C3 119.40(16) . . ? C41 C36 P29 116.71(14) . . ? C37 C36 P29 124.13(16) . . ? C37 C36 C41 119.15(18) . . ? H10 C10 C9 120.06(12) . . ? C11 C10 C9 119.9(2) . . ? C11 C10 H10 120.06(13) . . ? C7 C6 H6 119.95(12) . . ? C5 C6 H6 119.95(11) . . ? C5 C6 C7 120.10(18) . . ? C6 C7 C2 120.38(19) . . ? H7 C7 C2 119.81(11) . . ? H7 C7 C6 119.81(12) . . ? H41 C41 C36 119.58(11) . . ? C40 C41 C36 120.83(19) . . ? C40 C41 H41 119.58(13) . . ? H4 C4 C3 119.91(12) . . ? C5 C4 C3 120.2(2) . . ? C5 C4 H4 119.91(12) . . ? C4 C5 C6 120.49(18) . . ? H5 C5 C6 119.75(11) . . ? H5 C5 C4 119.75(12) . . ? H14 C14 C9 119.87(11) . . ? C13 C14 C9 120.3(2) . . ? C13 C14 H14 119.87(13) . . ? H20 C20 C15 119.61(13) . . ? C19 C20 C15 120.8(2) . . ? C19 C20 H20 119.61(14) . . ? H31 C31 C30 119.81(12) . . ? C32 C31 C30 120.4(2) . . ? C32 C31 H31 119.81(14) . . ? H28 C28 C23 119.51(12) . . ? C27 C28 C23 121.0(2) . . ? C27 C28 H28 119.51(13) . . ? H37 C37 C36 120.33(12) . . ? C38 C37 C36 119.3(2) . . ? C38 C37 H37 120.33(13) . . ? H16 C16 C15 119.74(11) . . ? C17 C16 C15 120.5(2) . . ? C17 C16 H16 119.74(14) . . ? H25 C25 C24 119.75(11) . . ? C26 C25 C24 120.50(19) . . ? C26 C25 H25 119.75(13) . . ? H40 C40 C41 120.24(13) . . ? C39 C40 C41 119.5(2) . . ? C39 C40 H40 120.24(13) . . ? H39 C39 C40 119.91(13) . . ? C38 C39 C40 120.2(2) . . ? C38 C39 H39 119.91(12) . . ? C19 C18 H18 120.11(13) . . ? C17 C18 H18 120.11(14) . . ? C17 C18 C19 119.8(2) . . ? H11 C11 C10 119.72(14) . . ? C12 C11 C10 120.6(2) . . ? C12 C11 H11 119.72(14) . . ? C39 C38 C37 121.0(2) . . ? H38 C38 C37 119.52(14) . . ? H38 C38 C39 119.52(12) . . ? H35 C35 C30 119.80(12) . . ? C34 C35 C30 120.4(2) . . ? C34 C35 H35 119.80(14) . . ? H27 C27 C28 119.74(13) . . ? C26 C27 C28 120.5(2) . . ? C26 C27 H27 119.74(13) . . ? C27 C26 C25 119.9(2) . . ? H26 C26 C25 120.04(13) . . ? H26 C26 C27 120.04(13) . . ? C34 C33 H33 120.23(13) . . ? C32 C33 H33 120.23(13) . . ? C32 C33 C34 119.5(2) . . ? H13 C13 C14 119.75(13) . . ? C12 C13 C14 120.5(2) . . ? C12 C13 H13 119.75(14) . . ? C18 C19 C20 120.3(2) . . ? H19 C19 C20 119.87(14) . . ? H19 C19 C18 119.87(13) . . ? C33 C34 C35 120.6(2) . . ? H34 C34 C35 119.72(14) . . ? H34 C34 C33 119.72(13) . . ? C13 C12 C11 119.7(2) . . ? H12 C12 C11 120.17(14) . . ? H12 C12 C13 120.17(14) . . ? C33 C32 C31 120.4(2) . . ? H32 C32 C31 119.79(14) . . ? H32 C32 C33 119.79(13) . . ? C18 C17 C16 120.4(2) . . ? H17 C17 C16 119.81(14) . . ? H17 C17 C18 119.81(14) . . ? 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 P29 2.2334(5) . ? Cu1 P8 2.2558(5) . ? Cu1 Cl42 2.2370(6) . ? P29 C30 1.8239(18) . ? P29 C23 1.8324(19) . ? P29 C36 1.8314(18) . ? P8 C9 1.8277(19) . ? P8 C15 1.8261(19) . ? P8 C2 1.8301(17) . ? C9 C10 1.391(3) . ? C9 C14 1.387(3) . ? C3 C21 1.441(3) . ? C3 C2 1.403(3) . ? C3 C4 1.398(3) . ? C21 C22 1.198(3) . ? C30 C31 1.381(3) . ? C30 C35 1.393(3) . ? C22 C24 1.437(2) . ? C15 C20 1.390(3) . ? C15 C16 1.388(3) . ? C24 C23 1.405(3) . ? C24 C25 1.401(3) . ? C23 C28 1.396(3) . ? C2 C7 1.393(2) . ? C36 C41 1.384(3) . ? C36 C37 1.386(3) . ? C10 H10 0.9300 . ? C10 C11 1.389(3) . ? C6 H6 0.9300 . ? C6 C7 1.387(3) . ? C6 C5 1.376(3) . ? C7 H7 0.9300 . ? C41 H41 0.9300 . ? C41 C40 1.392(3) . ? C4 H4 0.9300 . ? C4 C5 1.383(3) . ? C5 H5 0.9300 . ? C14 H14 0.9300 . ? C14 C13 1.380(3) . ? C20 H20 0.9300 . ? C20 C19 1.384(3) . ? C31 H31 0.9300 . ? C31 C32 1.389(3) . ? C28 H28 0.9300 . ? C28 C27 1.379(3) . ? C37 H37 0.9300 . ? C37 C38 1.402(3) . ? C16 H16 0.9300 . ? C16 C17 1.388(3) . ? C25 H25 0.9300 . ? C25 C26 1.378(3) . ? C40 H40 0.9300 . ? C40 C39 1.378(3) . ? C39 H39 0.9300 . ? C39 C38 1.359(3) . ? C18 H18 0.9300 . ? C18 C19 1.372(4) . ? C18 C17 1.372(3) . ? C11 H11 0.9300 . ? C11 C12 1.371(3) . ? C38 H38 0.9300 . ? C35 H35 0.9300 . ? C35 C34 1.381(3) . ? C27 H27 0.9300 . ? C27 C26 1.375(3) . ? C26 H26 0.9300 . ? C33 H33 0.9300 . ? C33 C34 1.372(3) . ? C33 C32 1.374(3) . ? C13 H13 0.9300 . ? C13 C12 1.378(3) . ? C19 H19 0.9300 . ? C34 H34 0.9300 . ? C12 H12 0.9300 . ? C32 H32 0.9300 . ? C17 H17 0.9300 . ?