#------------------------------------------------------------------------------ #$Date: 2016-07-01 14:01:22 +0300 (Fri, 01 Jul 2016) $ #$Revision: 184113 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/11/90/7119080.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_7119080 loop_ _publ_author_name 'Alexander S. Romanov' 'Dawei Di' 'Le Yang' 'Julio Fernandez-Cestau' 'Ciaran R. Becker' 'Charlotte E. James' 'Bonan Zhu' 'Mikko Linnolahti' 'Dan Credgington' 'Manfred Bochmann' _publ_section_title ; Highly photoluminescent copper carbene complexes based on prompt rather than delayed fluorescence ; _journal_name_full Chem.Commun. _journal_page_first 6379 _journal_volume 52 _journal_year 2016 _chemical_formula_moiety 'C27 H39 Cl Cu N' _chemical_formula_sum 'C27 H39 Cl Cu N' _chemical_formula_weight 476.58 _chemical_melting_point 553 _chemical_name_systematic ; ? ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _audit_update_record ; 2016-03-17 deposited with the CCDC. 2016-04-12 downloaded from the CCDC. ; _cell_angle_alpha 90.00 _cell_angle_beta 103.6310(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 15.92090(10) _cell_length_b 19.4144(2) _cell_length_c 16.2447(2) _cell_measurement_reflns_used 20691 _cell_measurement_temperature 140(2) _cell_measurement_theta_max 30.89 _cell_measurement_theta_min 2.92 _cell_volume 4879.72(9) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16) ; _computing_molecular_graphics 'ORTEP (Johnson, 1976 and Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 140(2) _diffrn_detector_area_resol_mean 16.0050 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3/Sapphire3 CCD' _diffrn_measurement_method 'Thin slice \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0411 _diffrn_reflns_av_sigmaI/netI 0.0278 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 80046 _diffrn_reflns_theta_full 28.00 _diffrn_reflns_theta_max 28.00 _diffrn_reflns_theta_min 2.93 _exptl_absorpt_coefficient_mu 1.018 _exptl_absorpt_correction_T_max 0.7566 _exptl_absorpt_correction_T_min 0.6406 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.297 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2032 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent' _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.29 _refine_diff_density_max 0.820 _refine_diff_density_min -0.272 _refine_diff_density_rms 0.058 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.994 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 553 _refine_ls_number_reflns 11765 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.994 _refine_ls_R_factor_all 0.0447 _refine_ls_R_factor_gt 0.0334 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0786 _refine_ls_wR_factor_ref 0.0838 _reflns_number_gt 9821 _reflns_number_total 11765 _reflns_threshold_expression I>2sigma(I) _iucr_refine_instructions_details ; TITL a in P2(1)/c CELL 0.71073 15.9209 19.4144 16.2447 90.000 103.631 90.000 ZERR 8.00 0.0001 0.0002 0.0002 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N CL CU UNIT 216 312 8 8 8 OMIT -2 56 ACTA SIZE 0.29 0.45 0.48 L.S. 8 BOND BOND $H CONF FMAP 2 PLAN 20 WGHT 0.040000 3.000000 FVAR 0.15414 CU1A 5 0.985091 0.364765 0.021195 11.00000 0.01383 0.02516 = 0.01810 -0.00036 0.00451 -0.00285 CU1B 5 0.440968 0.219987 1.006317 11.00000 0.02005 0.01672 = 0.01395 -0.00152 -0.00178 0.00187 CL1B 4 0.517976 0.212087 1.131242 11.00000 0.02601 0.03112 = 0.01731 -0.00042 -0.00453 0.00248 CL1A 4 1.110419 0.374563 0.000315 11.00000 0.01918 0.04019 = 0.03585 -0.01150 0.01337 -0.00859 N1A 3 0.856315 0.319438 0.101711 11.00000 0.01165 0.01642 = 0.01478 0.00071 0.00221 0.00033 C27A 1 0.747181 0.225548 0.079368 11.00000 0.01820 0.02235 = 0.02604 0.00298 0.00420 -0.00365 AFIX 137 H27A 2 0.687439 0.214562 0.074636 11.00000 -1.50000 H27B 2 0.782454 0.199461 0.124820 11.00000 -1.50000 H27C 2 0.762602 0.214322 0.027283 11.00000 -1.50000 AFIX 0 C6B 1 0.328750 0.066333 0.917788 11.00000 0.02121 0.01860 = 0.01326 -0.00315 -0.00219 -0.00162 C14B 1 0.254575 0.093332 0.952912 11.00000 0.02292 0.02419 = 0.01769 0.00047 0.00356 -0.00260 AFIX 13 H14A 2 0.238000 0.138776 0.928098 11.00000 -1.20000 AFIX 0 N2B 3 0.343513 0.176415 0.846748 11.00000 0.01813 0.01429 = 0.01284 -0.00107 0.00159 0.00113 C1A 1 0.872501 0.349161 0.035043 11.00000 0.01575 0.01482 = 0.01357 -0.00202 0.00187 0.00096 C24A 1 0.692367 0.455078 -0.114240 11.00000 0.02490 0.01597 = 0.02132 0.00126 0.00205 0.00501 AFIX 23 H24A 2 0.648018 0.444914 -0.084064 11.00000 -1.20000 H24B 2 0.687562 0.503295 -0.130314 11.00000 -1.20000 AFIX 0 C4A 1 0.761594 0.302495 0.097476 11.00000 0.01160 0.02218 = 0.01803 0.00328 0.00360 -0.00088 C4B 1 0.281584 0.191298 0.761647 11.00000 0.02272 0.01831 = 0.01300 -0.00048 -0.00176 0.00023 C2A 1 0.786810 0.364432 -0.028047 11.00000 0.01421 0.01465 = 0.01447 -0.00004 0.00217 0.00115 C3A 1 0.718487 0.348169 0.023112 11.00000 0.01402 0.02408 = 0.01870 0.00346 0.00381 0.00298 AFIX 23 H3AA 2 0.698096 0.390463 0.043569 11.00000 -1.20000 H3AB 2 0.669460 0.324532 -0.012439 11.00000 -1.20000 AFIX 0 C1B 1 0.368808 0.228992 0.896399 11.00000 0.01622 0.01492 = 0.01589 -0.00102 0.00354 0.00014 C5A 1 0.922229 0.300562 0.176701 11.00000 0.01377 0.02102 = 0.01511 0.00383 0.00257 -0.00164 C2B 1 0.331456 0.294806 0.850491 11.00000 0.01978 0.01454 = 0.01604 -0.00126 0.00016 0.00123 C9B 1 0.474146 0.015305 0.869136 11.00000 0.02591 0.02004 = 0.02319 -0.00534 -0.00033 0.00670 AFIX 43 H9BA 2 0.522646 -0.002114 0.853687 11.00000 -1.20000 AFIX 0 C24B 1 0.369891 0.400417 0.775449 11.00000 0.03872 0.02154 = 0.02000 0.00368 0.01108 -0.00235 AFIX 23 H24C 2 0.416580 0.425467 0.759932 11.00000 -1.20000 H24D 2 0.328992 0.386757 0.723795 11.00000 -1.20000 AFIX 0 C25A 1 0.782252 0.441209 -0.056142 11.00000 0.02241 0.01408 = 0.01525 -0.00119 0.00285 0.00058 AFIX 13 H25A 2 0.790416 0.470760 -0.005969 11.00000 -1.20000 AFIX 0 C17A 1 0.776282 0.319821 -0.109852 11.00000 0.01713 0.01361 = 0.01675 -0.00155 0.00126 0.00060 AFIX 13 H17A 2 0.781048 0.270946 -0.094365 11.00000 -1.20000 AFIX 0 C26A 1 0.733749 0.319935 0.178495 11.00000 0.01844 0.02826 = 0.02060 0.00368 0.00714 -0.00027 AFIX 137 H26A 2 0.736566 0.368878 0.187131 11.00000 -1.50000 H26B 2 0.771569 0.297510 0.225655 11.00000 -1.50000 H26C 2 0.675556 0.304412 0.173779 11.00000 -1.50000 AFIX 0 C22A 1 0.845440 0.338013 -0.157761 11.00000 0.02044 0.02279 = 0.01581 -0.00378 0.00390 0.00146 AFIX 23 H22A 2 0.902353 0.329509 -0.121729 11.00000 -1.20000 H22B 2 0.838491 0.309012 -0.207536 11.00000 -1.20000 AFIX 0 C22B 1 0.353568 0.367795 0.984246 11.00000 0.05018 0.01890 = 0.01848 -0.00024 0.01644 0.00781 AFIX 23 H22C 2 0.376565 0.328809 1.019804 11.00000 -1.20000 H22D 2 0.324583 0.397944 1.016347 11.00000 -1.20000 AFIX 0 C10B 1 0.449144 0.083235 0.848895 11.00000 0.02137 0.01795 = 0.01567 -0.00432 -0.00034 0.00119 C3B 1 0.261658 0.267224 0.773827 11.00000 0.02904 0.01998 = 0.02878 -0.00057 -0.00636 -0.00047 AFIX 23 H3BA 2 0.204595 0.271864 0.784748 11.00000 -1.20000 H3BB 2 0.263077 0.293230 0.723188 11.00000 -1.20000 AFIX 0 C23B 1 0.471671 0.360349 0.906449 11.00000 0.01824 0.02557 = 0.03593 0.00477 0.00237 -0.00537 AFIX 23 H23A 2 0.496850 0.320831 0.939827 11.00000 -1.20000 H23B 2 0.517846 0.385531 0.890177 11.00000 -1.20000 AFIX 0 C27B 1 0.200272 0.146894 0.750254 11.00000 0.02270 0.02910 = 0.02177 0.00077 -0.00141 -0.00098 AFIX 137 H27D 2 0.215917 0.099107 0.750941 11.00000 -1.50000 H27E 2 0.161365 0.157753 0.697101 11.00000 -1.50000 H27F 2 0.172510 0.155959 0.795569 11.00000 -1.50000 AFIX 0 C5B 1 0.374046 0.106806 0.871263 11.00000 0.02028 0.01305 = 0.01346 -0.00245 -0.00077 0.00094 C20A 1 0.748183 0.427485 -0.241877 11.00000 0.03759 0.02589 = 0.01416 0.00343 0.00327 0.00120 AFIX 23 H20A 2 0.743400 0.475539 -0.258683 11.00000 -1.20000 H20B 2 0.740003 0.399525 -0.292636 11.00000 -1.20000 AFIX 0 C11B 1 0.506625 0.129357 0.809939 11.00000 0.02179 0.02231 = 0.02754 -0.00338 0.00698 0.00238 AFIX 13 H11A 2 0.475267 0.172357 0.792383 11.00000 -1.20000 AFIX 0 C7A 1 1.018379 0.217716 0.258103 11.00000 0.01655 0.02464 = 0.02609 0.00886 0.00354 0.00194 AFIX 43 H7AA 2 1.046534 0.175416 0.262958 11.00000 -1.20000 AFIX 0 C8B 1 0.428315 -0.026762 0.911737 11.00000 0.03446 0.01464 = 0.02361 -0.00161 -0.00517 0.00306 AFIX 43 H8BA 2 0.445086 -0.072306 0.923338 11.00000 -1.20000 AFIX 0 C6A 1 0.964909 0.236780 0.179990 11.00000 0.01419 0.02036 = 0.02113 0.00493 0.00511 -0.00066 C23A 1 0.850484 0.459192 -0.105377 11.00000 0.02662 0.01648 = 0.02035 0.00198 0.00474 -0.00470 AFIX 23 H23C 2 0.845242 0.507317 -0.121835 11.00000 -1.20000 H23D 2 0.907843 0.451942 -0.069641 11.00000 -1.20000 AFIX 0 C11A 1 0.906024 0.421108 0.235106 11.00000 0.02253 0.02382 = 0.02135 -0.00258 0.00044 0.00159 AFIX 13 H11B 2 0.854449 0.422190 0.188199 11.00000 -1.20000 AFIX 0 C7B 1 0.357746 -0.000859 0.936876 11.00000 0.03032 0.01891 = 0.01854 0.00148 -0.00206 -0.00429 AFIX 43 H7BA 2 0.328687 -0.028939 0.967383 11.00000 -1.20000 AFIX 0 C15A 1 1.050488 0.192046 0.081167 11.00000 0.02814 0.03199 = 0.03192 -0.00014 0.01201 0.00495 AFIX 137 H15A 2 1.066728 0.238729 0.073064 11.00000 -1.50000 H15B 2 1.047421 0.166310 0.030082 11.00000 -1.50000 H15C 2 1.092755 0.171595 0.126627 11.00000 -1.50000 AFIX 0 C16B 1 0.175006 0.046195 0.930949 11.00000 0.02405 0.03660 = 0.03267 0.00237 0.00192 -0.00655 AFIX 137 H16A 2 0.157474 0.040339 0.870645 11.00000 -1.50000 H16B 2 0.128642 0.066617 0.951007 11.00000 -1.50000 H16C 2 0.189143 0.002152 0.957460 11.00000 -1.50000 AFIX 0 C9A 1 0.992781 0.324691 0.320611 11.00000 0.02109 0.03121 = 0.01567 0.00083 0.00086 -0.00430 AFIX 43 H9AA 2 1.003780 0.353961 0.367243 11.00000 -1.20000 AFIX 0 C18A 1 0.686960 0.333558 -0.169173 11.00000 0.01955 0.01865 = 0.01818 -0.00314 0.00042 0.00004 AFIX 23 H18A 2 0.679887 0.305363 -0.219640 11.00000 -1.20000 H18B 2 0.641888 0.321289 -0.140757 11.00000 -1.20000 AFIX 0 C18B 1 0.251845 0.406275 0.852262 11.00000 0.02411 0.01954 = 0.04011 0.00492 0.00882 0.00696 AFIX 23 H18C 2 0.210177 0.391792 0.801517 11.00000 -1.20000 H18D 2 0.222366 0.435521 0.884892 11.00000 -1.20000 AFIX 0 C10A 1 0.938745 0.347030 0.244782 11.00000 0.01653 0.02440 = 0.01682 0.00184 0.00315 -0.00226 C19A 1 0.678857 0.409952 -0.194055 11.00000 0.02513 0.02142 = 0.01715 0.00087 -0.00309 0.00401 AFIX 13 H19A 2 0.621444 0.418734 -0.230529 11.00000 -1.20000 AFIX 0 C21A 1 0.837820 0.413740 -0.184509 11.00000 0.02705 0.02717 = 0.01720 0.00201 0.00810 -0.00318 AFIX 13 H21A 2 0.882281 0.424657 -0.215177 11.00000 -1.20000 AFIX 0 C19B 1 0.325077 0.446812 0.827694 11.00000 0.02915 0.01374 = 0.02511 0.00352 0.00512 0.00126 AFIX 13 H19B 2 0.301009 0.487139 0.794008 11.00000 -1.20000 AFIX 0 C15B 1 0.283569 0.101553 1.049553 11.00000 0.03161 0.04361 = 0.02011 -0.00404 0.00767 -0.00584 AFIX 137 H15D 2 0.332855 0.131524 1.063329 11.00000 -1.50000 H15E 2 0.298723 0.057299 1.075117 11.00000 -1.50000 H15F 2 0.237243 0.120971 1.070584 11.00000 -1.50000 AFIX 0 C14A 1 0.961736 0.191256 0.103143 11.00000 0.02060 0.02094 = 0.02459 0.00162 0.00393 0.00257 AFIX 13 H14B 2 0.919178 0.210687 0.055142 11.00000 -1.20000 AFIX 0 C21B 1 0.427576 0.406757 0.959544 11.00000 0.04292 0.01952 = 0.01945 -0.00370 -0.00370 -0.00640 AFIX 13 H21B 2 0.469745 0.421390 1.010761 11.00000 -1.20000 AFIX 0 C8A 1 1.030294 0.260248 0.328108 11.00000 0.01789 0.03464 = 0.02022 0.01086 -0.00016 -0.00080 AFIX 43 H8AA 2 1.063498 0.245470 0.380110 11.00000 -1.20000 AFIX 0 C25B 1 0.406204 0.335844 0.826896 11.00000 0.02616 0.01986 = 0.02075 0.00039 0.01274 0.00235 AFIX 13 H25B 2 0.435431 0.306623 0.793090 11.00000 -1.20000 AFIX 0 C16A 1 0.935938 0.116818 0.115628 11.00000 0.03601 0.02335 = 0.04289 -0.00179 0.01127 -0.00098 AFIX 137 H16D 2 0.880947 0.116231 0.130286 11.00000 -1.50000 H16E 2 0.978723 0.096004 0.160338 11.00000 -1.50000 H16F 2 0.931946 0.091481 0.064101 11.00000 -1.50000 AFIX 0 C26B 1 0.322409 0.177698 0.687949 11.00000 0.02657 0.05656 = 0.01434 -0.00264 0.00317 -0.00044 AFIX 137 H26D 2 0.371306 0.207523 0.691974 11.00000 -1.50000 H26E 2 0.280844 0.186377 0.635717 11.00000 -1.50000 H26F 2 0.340962 0.130572 0.689427 11.00000 -1.50000 AFIX 0 C13B 1 0.528350 0.096865 0.731381 11.00000 0.03795 0.03365 = 0.03884 -0.00379 0.02110 0.00258 AFIX 137 H13A 2 0.476412 0.079682 0.694416 11.00000 -1.50000 H13B 2 0.568304 0.059608 0.748458 11.00000 -1.50000 H13C 2 0.553928 0.130975 0.702118 11.00000 -1.50000 AFIX 0 C17B 1 0.289063 0.342548 0.905158 11.00000 0.02242 0.01565 = 0.03339 0.00428 0.01478 0.00347 AFIX 13 H17B 2 0.242103 0.317766 0.921910 11.00000 -1.20000 AFIX 0 C12B 1 0.589544 0.147171 0.876195 11.00000 0.02450 0.03543 = 0.04596 -0.00360 0.00327 -0.00405 AFIX 137 H12A 2 0.574867 0.169394 0.923712 11.00000 -1.50000 H12B 2 0.624450 0.177557 0.851574 11.00000 -1.50000 H12C 2 0.621228 0.105715 0.894781 11.00000 -1.50000 AFIX 0 C20B 1 0.389954 0.470229 0.907354 11.00000 0.04741 0.01573 = 0.02649 -0.00216 0.00549 -0.00508 AFIX 23 H20C 2 0.361645 0.499825 0.940656 11.00000 -1.20000 H20D 2 0.436010 0.496239 0.892013 11.00000 -1.20000 AFIX 0 C13A 1 0.880512 0.449042 0.313850 11.00000 0.04521 0.03821 = 0.03107 -0.00854 0.00820 0.00887 AFIX 137 H13D 2 0.838875 0.418810 0.329017 11.00000 -1.50000 H13E 2 0.855812 0.494116 0.302061 11.00000 -1.50000 H13F 2 0.930839 0.451729 0.359888 11.00000 -1.50000 AFIX 0 C12A 1 0.974346 0.467408 0.210944 11.00000 0.03345 0.02336 = 0.03671 -0.00073 0.00061 -0.00548 AFIX 137 H12D 2 0.987972 0.450196 0.160233 11.00000 -1.50000 H12E 2 1.025601 0.467573 0.256086 11.00000 -1.50000 H12F 2 0.952282 0.513472 0.201373 11.00000 -1.50000 HKLF 4 REM a in P2(1)/c REM R1 = 0.0334 for 9821 Fo > 4sig(Fo) and 0.0447 for all 11765 data REM 553 parameters refined using 0 restraints END WGHT 0.0344 3.0258 REM Highest difference peak 0.820, deepest hole -0.272, 1-sigma level 0.058 Q1 1 0.3101 0.2685 0.7508 11.00000 0.05 0.82 Q2 1 0.4364 0.3522 0.8644 11.00000 0.05 0.44 Q3 1 0.9226 0.3501 0.0210 11.00000 0.05 0.43 Q4 1 0.7834 0.4012 -0.0432 11.00000 0.05 0.42 Q5 1 0.3717 0.3109 0.8428 11.00000 0.05 0.42 Q6 1 0.6881 0.3734 -0.1861 11.00000 0.05 0.40 Q7 1 0.2150 0.1847 0.7669 11.00000 0.05 0.38 Q8 1 0.3040 0.2889 0.8165 11.00000 0.05 0.36 Q9 1 0.8149 0.4448 -0.0820 11.00000 0.05 0.36 Q10 1 0.4132 0.0907 0.8613 11.00000 0.05 0.36 Q11 1 0.7629 0.2611 0.0934 11.00000 0.05 0.35 Q12 1 0.4551 0.0494 0.8664 11.00000 0.05 0.35 Q13 1 0.4717 0.1036 0.8228 11.00000 0.05 0.35 Q14 1 0.8224 0.3564 0.0043 11.00000 0.05 0.35 Q15 1 0.3473 0.2639 0.8705 11.00000 0.05 0.35 Q16 1 0.7081 0.4214 -0.2163 11.00000 0.05 0.35 Q17 1 1.0591 0.3542 0.0171 11.00000 0.05 0.34 Q18 1 0.2899 0.4313 0.8420 11.00000 0.05 0.33 Q19 1 0.4653 0.3797 0.9449 11.00000 0.05 0.33 Q20 1 0.3608 0.1372 0.8558 11.00000 0.05 0.33 ; _cod_data_source_file c6cc02349e2.cif _cod_data_source_block 1a _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas ; _cod_original_cell_volume 4879.72(8) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7119080 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1A Cu 0.985091(13) 0.364765(11) 0.021195(13) 0.01890(6) Uani 1 1 d . . . Cu1B Cu 0.440968(13) 0.219987(11) 1.006317(13) 0.01787(6) Uani 1 1 d . . . Cl1B Cl 0.51798(3) 0.21209(2) 1.13124(3) 0.02642(10) Uani 1 1 d . . . Cl1A Cl 1.11042(3) 0.37456(3) 0.00032(3) 0.03060(11) Uani 1 1 d . . . N1A N 0.85631(8) 0.31944(7) 0.10171(8) 0.0144(3) Uani 1 1 d . . . C27A C 0.74718(11) 0.22555(9) 0.07937(12) 0.0224(4) Uani 1 1 d . . . H27A H 0.6874 0.2146 0.0746 0.034 Uiso 1 1 calc R . . H27B H 0.7825 0.1995 0.1248 0.034 Uiso 1 1 calc R . . H27C H 0.7626 0.2143 0.0273 0.034 Uiso 1 1 calc R . . C6B C 0.32875(11) 0.06633(9) 0.91779(10) 0.0187(3) Uani 1 1 d . . . C14B C 0.25458(11) 0.09333(10) 0.95291(11) 0.0218(4) Uani 1 1 d . . . H14A H 0.2380 0.1388 0.9281 0.026 Uiso 1 1 calc R . . N2B N 0.34351(9) 0.17641(7) 0.84675(8) 0.0154(3) Uani 1 1 d . . . C1A C 0.87250(10) 0.34916(8) 0.03504(10) 0.0150(3) Uani 1 1 d . . . C24A C 0.69237(11) 0.45508(9) -0.11424(11) 0.0213(4) Uani 1 1 d . . . H24A H 0.6480 0.4449 -0.0841 0.026 Uiso 1 1 calc R . . H24B H 0.6876 0.5033 -0.1303 0.026 Uiso 1 1 calc R . . C4A C 0.76159(10) 0.30250(9) 0.09748(10) 0.0173(3) Uani 1 1 d . . . C4B C 0.28158(11) 0.19130(9) 0.76165(10) 0.0190(3) Uani 1 1 d . . . C2A C 0.78681(10) 0.36443(8) -0.02805(10) 0.0146(3) Uani 1 1 d . . . C3A C 0.71849(10) 0.34817(9) 0.02311(11) 0.0189(3) Uani 1 1 d . . . H3AA H 0.6981 0.3905 0.0436 0.023 Uiso 1 1 calc R . . H3AB H 0.6695 0.3245 -0.0124 0.023 Uiso 1 1 calc R . . C1B C 0.36881(10) 0.22899(8) 0.89640(10) 0.0157(3) Uani 1 1 d . . . C5A C 0.92223(10) 0.30056(9) 0.17670(10) 0.0168(3) Uani 1 1 d . . . C2B C 0.33146(11) 0.29481(9) 0.85049(10) 0.0175(3) Uani 1 1 d . . . C9B C 0.47415(12) 0.01530(9) 0.86914(12) 0.0241(4) Uani 1 1 d . . . H9BA H 0.5226 -0.0021 0.8537 0.029 Uiso 1 1 calc R . . C24B C 0.36989(13) 0.40042(10) 0.77545(12) 0.0261(4) Uani 1 1 d . . . H24C H 0.4166 0.4255 0.7599 0.031 Uiso 1 1 calc R . . H24D H 0.3290 0.3868 0.7238 0.031 Uiso 1 1 calc R . . C25A C 0.78225(11) 0.44121(8) -0.05614(10) 0.0175(3) Uani 1 1 d . . . H25A H 0.7904 0.4708 -0.0060 0.021 Uiso 1 1 calc R . . C17A C 0.77628(10) 0.31982(9) -0.10985(10) 0.0163(3) Uani 1 1 d . . . H17A H 0.7810 0.2709 -0.0944 0.020 Uiso 1 1 calc R . . C26A C 0.73375(11) 0.31993(10) 0.17849(11) 0.0220(4) Uani 1 1 d . . . H26A H 0.7366 0.3689 0.1871 0.033 Uiso 1 1 calc R . . H26B H 0.7716 0.2975 0.2257 0.033 Uiso 1 1 calc R . . H26C H 0.6756 0.3044 0.1738 0.033 Uiso 1 1 calc R . . C22A C 0.84544(11) 0.33801(9) -0.15776(11) 0.0197(3) Uani 1 1 d . . . H22A H 0.9024 0.3295 -0.1217 0.024 Uiso 1 1 calc R . . H22B H 0.8385 0.3090 -0.2075 0.024 Uiso 1 1 calc R . . C22B C 0.35357(14) 0.36780(10) 0.98425(12) 0.0278(4) Uani 1 1 d . . . H22C H 0.3766 0.3288 1.0198 0.033 Uiso 1 1 calc R . . H22D H 0.3246 0.3979 1.0163 0.033 Uiso 1 1 calc R . . C10B C 0.44914(11) 0.08323(9) 0.84889(10) 0.0191(3) Uani 1 1 d . . . C3B C 0.26166(13) 0.26722(10) 0.77383(13) 0.0281(4) Uani 1 1 d . . . H3BA H 0.2046 0.2719 0.7847 0.034 Uiso 1 1 calc R . . H3BB H 0.2631 0.2932 0.7232 0.034 Uiso 1 1 calc R . . C23B C 0.47167(12) 0.36035(10) 0.90645(13) 0.0272(4) Uani 1 1 d . . . H23A H 0.4969 0.3208 0.9398 0.033 Uiso 1 1 calc R . . H23B H 0.5178 0.3855 0.8902 0.033 Uiso 1 1 calc R . . C27B C 0.20027(12) 0.14689(10) 0.75025(12) 0.0256(4) Uani 1 1 d . . . H27D H 0.2159 0.0991 0.7509 0.038 Uiso 1 1 calc R . . H27E H 0.1614 0.1578 0.6971 0.038 Uiso 1 1 calc R . . H27F H 0.1725 0.1560 0.7956 0.038 Uiso 1 1 calc R . . C5B C 0.37405(11) 0.10681(8) 0.87126(10) 0.0164(3) Uani 1 1 d . . . C20A C 0.74818(13) 0.42749(10) -0.24188(11) 0.0263(4) Uani 1 1 d . . . H20A H 0.7434 0.4755 -0.2587 0.032 Uiso 1 1 calc R . . H20B H 0.7400 0.3995 -0.2926 0.032 Uiso 1 1 calc R . . C11B C 0.50662(12) 0.12936(10) 0.80994(12) 0.0237(4) Uani 1 1 d . . . H11A H 0.4753 0.1724 0.7924 0.028 Uiso 1 1 calc R . . C7A C 1.01838(11) 0.21772(10) 0.25810(12) 0.0227(4) Uani 1 1 d . . . H7AA H 1.0465 0.1754 0.2630 0.027 Uiso 1 1 calc R . . C8B C 0.42832(12) -0.02676(9) 0.91174(12) 0.0262(4) Uani 1 1 d . . . H8BA H 0.4451 -0.0723 0.9233 0.031 Uiso 1 1 calc R . . C6A C 0.96491(10) 0.23678(9) 0.17999(11) 0.0184(3) Uani 1 1 d . . . C23A C 0.85048(12) 0.45919(9) -0.10538(11) 0.0213(4) Uani 1 1 d . . . H23C H 0.8452 0.5073 -0.1218 0.026 Uiso 1 1 calc R . . H23D H 0.9078 0.4519 -0.0696 0.026 Uiso 1 1 calc R . . C11A C 0.90602(12) 0.42111(10) 0.23511(11) 0.0234(4) Uani 1 1 d . . . H11B H 0.8544 0.4222 0.1882 0.028 Uiso 1 1 calc R . . C7B C 0.35775(12) -0.00086(9) 0.93688(11) 0.0239(4) Uani 1 1 d . . . H7BA H 0.3287 -0.0289 0.9674 0.029 Uiso 1 1 calc R . . C15A C 1.05049(13) 0.19205(11) 0.08117(13) 0.0299(4) Uani 1 1 d . . . H15A H 1.0667 0.2387 0.0731 0.045 Uiso 1 1 calc R . . H15B H 1.0474 0.1663 0.0301 0.045 Uiso 1 1 calc R . . H15C H 1.0928 0.1716 0.1266 0.045 Uiso 1 1 calc R . . C16B C 0.17501(12) 0.04620(11) 0.93095(13) 0.0319(4) Uani 1 1 d . . . H16A H 0.1575 0.0403 0.8706 0.048 Uiso 1 1 calc R . . H16B H 0.1286 0.0666 0.9510 0.048 Uiso 1 1 calc R . . H16C H 0.1891 0.0022 0.9575 0.048 Uiso 1 1 calc R . . C9A C 0.99278(11) 0.32469(10) 0.32061(11) 0.0232(4) Uani 1 1 d . . . H9AA H 1.0038 0.3540 0.3672 0.028 Uiso 1 1 calc R . . C18A C 0.68696(11) 0.33356(9) -0.16917(11) 0.0195(3) Uani 1 1 d . . . H18A H 0.6799 0.3054 -0.2196 0.023 Uiso 1 1 calc R . . H18B H 0.6419 0.3213 -0.1408 0.023 Uiso 1 1 calc R . . C18B C 0.25184(12) 0.40627(10) 0.85226(13) 0.0277(4) Uani 1 1 d . . . H18C H 0.2102 0.3918 0.8015 0.033 Uiso 1 1 calc R . . H18D H 0.2224 0.4355 0.8849 0.033 Uiso 1 1 calc R . . C10A C 0.93875(11) 0.34703(9) 0.24478(11) 0.0194(3) Uani 1 1 d . . . C19A C 0.67886(12) 0.40995(9) -0.19405(11) 0.0226(4) Uani 1 1 d . . . H19A H 0.6214 0.4187 -0.2305 0.027 Uiso 1 1 calc R . . C21A C 0.83782(12) 0.41374(10) -0.18451(11) 0.0233(4) Uani 1 1 d . . . H21A H 0.8823 0.4247 -0.2152 0.028 Uiso 1 1 calc R . . C19B C 0.32508(12) 0.44681(9) 0.82769(12) 0.0229(4) Uani 1 1 d . . . H19B H 0.3010 0.4871 0.7940 0.027 Uiso 1 1 calc R . . C15B C 0.28357(13) 0.10155(12) 1.04955(12) 0.0315(4) Uani 1 1 d . . . H15D H 0.3329 0.1315 1.0633 0.047 Uiso 1 1 calc R . . H15E H 0.2987 0.0573 1.0751 0.047 Uiso 1 1 calc R . . H15F H 0.2372 0.1210 1.0706 0.047 Uiso 1 1 calc R . . C14A C 0.96174(11) 0.19126(9) 0.10314(12) 0.0223(4) Uani 1 1 d . . . H14B H 0.9192 0.2107 0.0551 0.027 Uiso 1 1 calc R . . C21B C 0.42758(14) 0.40676(10) 0.95954(12) 0.0291(4) Uani 1 1 d . . . H21B H 0.4697 0.4214 1.0108 0.035 Uiso 1 1 calc R . . C8A C 1.03029(11) 0.26025(10) 0.32811(12) 0.0250(4) Uani 1 1 d . . . H8AA H 1.0635 0.2455 0.3801 0.030 Uiso 1 1 calc R . . C25B C 0.40620(11) 0.33584(9) 0.82690(11) 0.0211(4) Uani 1 1 d . . . H25B H 0.4354 0.3066 0.7931 0.025 Uiso 1 1 calc R . . C16A C 0.93594(14) 0.11682(10) 0.11563(15) 0.0338(5) Uani 1 1 d . . . H16D H 0.8809 0.1162 0.1303 0.051 Uiso 1 1 calc R . . H16E H 0.9787 0.0960 0.1603 0.051 Uiso 1 1 calc R . . H16F H 0.9319 0.0915 0.0641 0.051 Uiso 1 1 calc R . . C26B C 0.32241(13) 0.17770(13) 0.68795(12) 0.0328(5) Uani 1 1 d . . . H26D H 0.3713 0.2075 0.6920 0.049 Uiso 1 1 calc R . . H26E H 0.2808 0.1864 0.6357 0.049 Uiso 1 1 calc R . . H26F H 0.3410 0.1306 0.6894 0.049 Uiso 1 1 calc R . . C13B C 0.52835(14) 0.09686(11) 0.73138(14) 0.0348(5) Uani 1 1 d . . . H13A H 0.4764 0.0797 0.6944 0.052 Uiso 1 1 calc R . . H13B H 0.5683 0.0596 0.7485 0.052 Uiso 1 1 calc R . . H13C H 0.5539 0.1310 0.7021 0.052 Uiso 1 1 calc R . . C17B C 0.28906(11) 0.34255(9) 0.90516(12) 0.0225(4) Uani 1 1 d . . . H17B H 0.2421 0.3178 0.9219 0.027 Uiso 1 1 calc R . . C12B C 0.58954(13) 0.14717(12) 0.87620(15) 0.0361(5) Uani 1 1 d . . . H12A H 0.5749 0.1694 0.9237 0.054 Uiso 1 1 calc R . . H12B H 0.6245 0.1776 0.8516 0.054 Uiso 1 1 calc R . . H12C H 0.6212 0.1057 0.8948 0.054 Uiso 1 1 calc R . . C20B C 0.38995(14) 0.47023(10) 0.90735(12) 0.0304(4) Uani 1 1 d . . . H20C H 0.3616 0.4998 0.9407 0.036 Uiso 1 1 calc R . . H20D H 0.4360 0.4962 0.8920 0.036 Uiso 1 1 calc R . . C13A C 0.88051(15) 0.44904(12) 0.31385(14) 0.0383(5) Uani 1 1 d . . . H13D H 0.8389 0.4188 0.3290 0.057 Uiso 1 1 calc R . . H13E H 0.8558 0.4941 0.3021 0.057 Uiso 1 1 calc R . . H13F H 0.9308 0.4517 0.3599 0.057 Uiso 1 1 calc R . . C12A C 0.97435(13) 0.46741(10) 0.21094(14) 0.0324(5) Uani 1 1 d . . . H12D H 0.9880 0.4502 0.1602 0.049 Uiso 1 1 calc R . . H12E H 1.0256 0.4676 0.2561 0.049 Uiso 1 1 calc R . . H12F H 0.9523 0.5135 0.2014 0.049 Uiso 1 1 calc 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1A 0.01383(10) 0.02516(12) 0.01810(11) -0.00036(8) 0.00451(8) -0.00285(8) Cu1B 0.02005(11) 0.01672(11) 0.01395(10) -0.00152(8) -0.00178(8) 0.00187(8) Cl1B 0.0260(2) 0.0311(2) 0.0173(2) -0.00042(17) -0.00453(17) 0.00248(18) Cl1A 0.0192(2) 0.0402(3) 0.0359(3) -0.0115(2) 0.01337(18) -0.00859(18) N1A 0.0117(6) 0.0164(7) 0.0148(6) 0.0007(5) 0.0022(5) 0.0003(5) C27A 0.0182(8) 0.0223(9) 0.0260(9) 0.0030(7) 0.0042(7) -0.0036(7) C6B 0.0212(8) 0.0186(8) 0.0133(7) -0.0032(6) -0.0022(6) -0.0016(7) C14B 0.0229(9) 0.0242(9) 0.0177(8) 0.0005(7) 0.0036(7) -0.0026(7) N2B 0.0181(7) 0.0143(7) 0.0128(6) -0.0011(5) 0.0016(5) 0.0011(5) C1A 0.0157(7) 0.0148(8) 0.0136(7) -0.0020(6) 0.0019(6) 0.0010(6) C24A 0.0249(9) 0.0160(8) 0.0213(9) 0.0013(7) 0.0020(7) 0.0050(7) C4A 0.0116(7) 0.0222(9) 0.0180(8) 0.0033(7) 0.0036(6) -0.0009(6) C4B 0.0227(8) 0.0183(8) 0.0130(8) -0.0005(6) -0.0018(6) 0.0002(7) C2A 0.0142(7) 0.0146(8) 0.0145(7) 0.0000(6) 0.0022(6) 0.0011(6) C3A 0.0140(7) 0.0241(9) 0.0187(8) 0.0035(7) 0.0038(6) 0.0030(6) C1B 0.0162(7) 0.0149(8) 0.0159(8) -0.0010(6) 0.0035(6) 0.0001(6) C5A 0.0138(7) 0.0210(9) 0.0151(8) 0.0038(6) 0.0026(6) -0.0016(6) C2B 0.0198(8) 0.0145(8) 0.0160(8) -0.0013(6) 0.0002(6) 0.0012(6) C9B 0.0259(9) 0.0200(9) 0.0232(9) -0.0053(7) -0.0003(7) 0.0067(7) C24B 0.0387(11) 0.0215(10) 0.0200(9) 0.0037(7) 0.0111(8) -0.0024(8) C25A 0.0224(8) 0.0141(8) 0.0152(8) -0.0012(6) 0.0029(6) 0.0006(6) C17A 0.0171(8) 0.0136(8) 0.0167(8) -0.0015(6) 0.0013(6) 0.0006(6) C26A 0.0184(8) 0.0283(10) 0.0206(9) 0.0037(7) 0.0071(7) -0.0003(7) C22A 0.0204(8) 0.0228(9) 0.0158(8) -0.0038(7) 0.0039(7) 0.0015(7) C22B 0.0502(12) 0.0189(9) 0.0185(9) -0.0002(7) 0.0164(8) 0.0078(8) C10B 0.0214(8) 0.0179(8) 0.0157(8) -0.0043(6) -0.0003(6) 0.0012(7) C3B 0.0290(10) 0.0200(9) 0.0288(10) -0.0006(8) -0.0064(8) -0.0005(7) C23B 0.0182(8) 0.0256(10) 0.0359(11) 0.0048(8) 0.0024(8) -0.0054(7) C27B 0.0227(9) 0.0291(10) 0.0218(9) 0.0008(7) -0.0014(7) -0.0010(7) C5B 0.0203(8) 0.0131(8) 0.0135(7) -0.0025(6) -0.0008(6) 0.0009(6) C20A 0.0376(10) 0.0259(10) 0.0142(8) 0.0034(7) 0.0033(7) 0.0012(8) C11B 0.0218(9) 0.0223(9) 0.0275(9) -0.0034(7) 0.0070(7) 0.0024(7) C7A 0.0165(8) 0.0246(9) 0.0261(9) 0.0089(7) 0.0035(7) 0.0019(7) C8B 0.0345(10) 0.0146(9) 0.0236(9) -0.0016(7) -0.0052(8) 0.0031(7) C6A 0.0142(7) 0.0204(9) 0.0211(8) 0.0049(7) 0.0051(6) -0.0007(6) C23A 0.0266(9) 0.0165(8) 0.0204(9) 0.0020(7) 0.0047(7) -0.0047(7) C11A 0.0225(9) 0.0238(9) 0.0214(9) -0.0026(7) 0.0004(7) 0.0016(7) C7B 0.0303(10) 0.0189(9) 0.0185(8) 0.0015(7) -0.0021(7) -0.0043(7) C15A 0.0281(10) 0.0320(11) 0.0319(11) -0.0001(8) 0.0120(8) 0.0049(8) C16B 0.0240(9) 0.0366(12) 0.0327(11) 0.0024(9) 0.0019(8) -0.0066(8) C9A 0.0211(8) 0.0312(10) 0.0157(8) 0.0008(7) 0.0009(7) -0.0043(7) C18A 0.0195(8) 0.0186(9) 0.0182(8) -0.0031(6) 0.0004(7) 0.0000(6) C18B 0.0241(9) 0.0195(9) 0.0401(11) 0.0049(8) 0.0088(8) 0.0070(7) C10A 0.0165(8) 0.0244(9) 0.0168(8) 0.0018(7) 0.0031(6) -0.0023(7) C19A 0.0251(9) 0.0214(9) 0.0171(8) 0.0009(7) -0.0031(7) 0.0040(7) C21A 0.0270(9) 0.0272(10) 0.0172(8) 0.0020(7) 0.0081(7) -0.0032(7) C19B 0.0291(9) 0.0137(8) 0.0251(9) 0.0035(7) 0.0051(7) 0.0013(7) C15B 0.0316(10) 0.0436(13) 0.0201(9) -0.0040(8) 0.0077(8) -0.0058(9) C14A 0.0206(8) 0.0209(9) 0.0246(9) 0.0016(7) 0.0039(7) 0.0026(7) C21B 0.0429(11) 0.0195(9) 0.0195(9) -0.0037(7) -0.0037(8) -0.0064(8) C8A 0.0179(8) 0.0346(11) 0.0202(9) 0.0109(8) -0.0002(7) -0.0008(7) C25B 0.0262(9) 0.0199(9) 0.0208(9) 0.0004(7) 0.0127(7) 0.0024(7) C16A 0.0360(11) 0.0233(10) 0.0429(12) -0.0018(9) 0.0113(9) -0.0010(8) C26B 0.0266(10) 0.0566(14) 0.0143(9) -0.0026(9) 0.0032(7) -0.0004(9) C13B 0.0380(11) 0.0337(12) 0.0388(12) -0.0038(9) 0.0211(10) 0.0026(9) C17B 0.0224(9) 0.0157(9) 0.0334(10) 0.0043(7) 0.0148(8) 0.0035(7) C12B 0.0245(10) 0.0354(12) 0.0460(13) -0.0036(10) 0.0033(9) -0.0041(8) C20B 0.0474(12) 0.0157(9) 0.0265(10) -0.0022(7) 0.0055(9) -0.0051(8) C13A 0.0452(13) 0.0382(13) 0.0311(11) -0.0085(9) 0.0082(10) 0.0089(10) C12A 0.0334(11) 0.0234(10) 0.0367(11) -0.0007(8) 0.0006(9) -0.0055(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C1A Cu1A Cl1A 175.33(5) . . C1B Cu1B Cl1B 177.70(5) . . C1A N1A C5A 124.16(13) . . C1A N1A C4A 116.31(13) . . C5A N1A C4A 119.51(12) . . C4A C27A H27A 109.5 . . C4A C27A H27B 109.5 . . H27A C27A H27B 109.5 . . C4A C27A H27C 109.5 . . H27A C27A H27C 109.5 . . H27B C27A H27C 109.5 . . C7B C6B C5B 117.32(16) . . C7B C6B C14B 119.00(16) . . C5B C6B C14B 123.55(15) . . C6B C14B C16B 112.25(16) . . C6B C14B C15B 110.26(15) . . C16B C14B C15B 109.40(16) . . C6B C14B H14A 108.3 . . C16B C14B H14A 108.3 . . C15B C14B H14A 108.3 . . C1B N2B C5B 121.43(13) . . C1B N2B C4B 116.86(13) . . C5B N2B C4B 121.71(13) . . N1A C1A C2A 108.80(14) . . N1A C1A Cu1A 123.36(12) . . C2A C1A Cu1A 127.77(12) . . C19A C24A C25A 110.01(14) . . C19A C24A H24A 109.7 . . C25A C24A H24A 109.7 . . C19A C24A H24B 109.7 . . C25A C24A H24B 109.7 . . H24A C24A H24B 108.2 . . C26A C4A C3A 112.77(14) . . C26A C4A N1A 113.47(13) . . C3A C4A N1A 99.53(12) . . C26A C4A C27A 108.81(14) . . C3A C4A C27A 113.36(14) . . N1A C4A C27A 108.69(13) . . C26B C4B N2B 112.18(14) . . C26B C4B C27B 108.35(15) . . N2B C4B C27B 110.54(14) . . C26B C4B C3B 114.26(17) . . N2B C4B C3B 100.07(13) . . C27B C4B C3B 111.29(15) . . C1A C2A C3A 103.25(13) . . C1A C2A C25A 110.78(13) . . C3A C2A C25A 111.26(13) . . C1A C2A C17A 111.25(13) . . C3A C2A C17A 113.29(13) . . C25A C2A C17A 107.07(13) . . C4A C3A C2A 107.56(13) . . C4A C3A H3AA 110.2 . . C2A C3A H3AA 110.2 . . C4A C3A H3AB 110.2 . . C2A C3A H3AB 110.2 . . H3AA C3A H3AB 108.5 . . N2B C1B C2B 108.95(14) . . N2B C1B Cu1B 122.83(12) . . C2B C1B Cu1B 128.22(12) . . C10A C5A C6A 122.45(15) . . C10A C5A N1A 117.53(15) . . C6A C5A N1A 119.99(15) . . C1B C2B C17B 113.19(14) . . C1B C2B C25B 108.47(14) . . C17B C2B C25B 107.34(14) . . C1B C2B C3B 103.02(13) . . C17B C2B C3B 109.90(14) . . C25B C2B C3B 115.04(15) . . C8B C9B C10B 121.40(17) . . C8B C9B H9BA 119.3 . . C10B C9B H9BA 119.3 . . C19B C24B C25B 110.09(14) . . C19B C24B H24C 109.6 . . C25B C24B H24C 109.6 . . C19B C24B H24D 109.6 . . C25B C24B H24D 109.6 . . H24C C24B H24D 108.2 . . C23A C25A C24A 108.09(14) . . C23A C25A C2A 112.42(14) . . C24A C25A C2A 108.63(13) . . C23A C25A H25A 109.2 . . C24A C25A H25A 109.2 . . C2A C25A H25A 109.2 . . C22A C17A C18A 108.07(14) . . C22A C17A C2A 111.01(13) . . C18A C17A C2A 109.52(13) . . C22A C17A H17A 109.4 . . C18A C17A H17A 109.4 . . C2A C17A H17A 109.4 . . C4A C26A H26A 109.5 . . C4A C26A H26B 109.5 . . H26A C26A H26B 109.5 . . C4A C26A H26C 109.5 . . H26A C26A H26C 109.5 . . H26B C26A H26C 109.5 . . C21A C22A C17A 110.33(14) . . C21A C22A H22A 109.6 . . C17A C22A H22A 109.6 . . C21A C22A H22B 109.6 . . C17A C22A H22B 109.6 . . H22A C22A H22B 108.1 . . C17B C22B C21B 110.19(15) . . C17B C22B H22C 109.6 . . C21B C22B H22C 109.6 . . C17B C22B H22D 109.6 . . C21B C22B H22D 109.6 . . H22C C22B H22D 108.1 . . C9B C10B C5B 117.38(17) . . C9B C10B C11B 119.25(16) . . C5B C10B C11B 123.22(15) . . C4B C3B C2B 107.72(14) . . C4B C3B H3BA 110.2 . . C2B C3B H3BA 110.2 . . C4B C3B H3BB 110.2 . . C2B C3B H3BB 110.2 . . H3BA C3B H3BB 108.5 . . C21B C23B C25B 110.34(15) . . C21B C23B H23A 109.6 . . C25B C23B H23A 109.6 . . C21B C23B H23B 109.6 . . C25B C23B H23B 109.6 . . H23A C23B H23B 108.1 . . C4B C27B H27D 109.5 . . C4B C27B H27E 109.5 . . H27D C27B H27E 109.5 . . C4B C27B H27F 109.5 . . H27D C27B H27F 109.5 . . H27E C27B H27F 109.5 . . C6B C5B C10B 122.26(16) . . C6B C5B N2B 119.05(15) . . C10B C5B N2B 118.68(15) . . C19A C20A C21A 109.40(14) . . C19A C20A H20A 109.8 . . C21A C20A H20A 109.8 . . C19A C20A H20B 109.8 . . C21A C20A H20B 109.8 . . H20A C20A H20B 108.2 . . C10B C11B C12B 110.10(16) . . C10B C11B C13B 112.32(16) . . C12B C11B C13B 110.55(17) . . C10B C11B H11A 107.9 . . C12B C11B H11A 107.9 . . C13B C11B H11A 107.9 . . C8A C7A C6A 121.59(17) . . C8A C7A H7AA 119.2 . . C6A C7A H7AA 119.2 . . C7B C8B C9B 119.71(17) . . C7B C8B H8BA 120.1 . . C9B C8B H8BA 120.1 . . C7A C6A C5A 116.85(16) . . C7A C6A C14A 119.05(16) . . C5A C6A C14A 123.91(15) . . C21A C23A C25A 109.70(14) . . C21A C23A H23C 109.7 . . C25A C23A H23C 109.7 . . C21A C23A H23D 109.7 . . C25A C23A H23D 109.7 . . H23C C23A H23D 108.2 . . C10A C11A C13A 113.56(16) . . C10A C11A C12A 109.50(15) . . C13A C11A C12A 110.53(17) . . C10A C11A H11B 107.7 . . C13A C11A H11B 107.7 . . C12A C11A H11B 107.7 . . C8B C7B C6B 121.74(18) . . C8B C7B H7BA 119.1 . . C6B C7B H7BA 119.1 . . C14A C15A H15A 109.5 . . C14A C15A H15B 109.5 . . H15A C15A H15B 109.5 . . C14A C15A H15C 109.5 . . H15A C15A H15C 109.5 . . H15B C15A H15C 109.5 . . C14B C16B H16A 109.5 . . C14B C16B H16B 109.5 . . H16A C16B H16B 109.5 . . C14B C16B H16C 109.5 . . H16A C16B H16C 109.5 . . H16B C16B H16C 109.5 . . C8A C9A C10A 121.60(17) . . C8A C9A H9AA 119.2 . . C10A C9A H9AA 119.2 . . C19A C18A C17A 109.86(14) . . C19A C18A H18A 109.7 . . C17A C18A H18A 109.7 . . C19A C18A H18B 109.7 . . C17A C18A H18B 109.7 . . H18A C18A H18B 108.2 . . C19B C18B C17B 109.90(15) . . C19B C18B H18C 109.7 . . C17B C18B H18C 109.7 . . C19B C18B H18D 109.7 . . C17B C18B H18D 109.7 . . H18C C18B H18D 108.2 . . C9A C10A C5A 117.26(16) . . C9A C10A C11A 120.58(16) . . C5A C10A C11A 121.94(15) . . C20A C19A C18A 108.83(15) . . C20A C19A C24A 109.09(15) . . C18A C19A C24A 110.01(14) . . C20A C19A H19A 109.6 . . C18A C19A H19A 109.6 . . C24A C19A H19A 109.6 . . C22A C21A C23A 109.21(14) . . C22A C21A C20A 109.89(15) . . C23A C21A C20A 109.22(15) . . C22A C21A H21A 109.5 . . C23A C21A H21A 109.5 . . C20A C21A H21A 109.5 . . C20B C19B C24B 109.67(16) . . C20B C19B C18B 109.68(16) . . C24B C19B C18B 108.99(15) . . C20B C19B H19B 109.5 . . C24B C19B H19B 109.5 . . C18B C19B H19B 109.5 . . C14B C15B H15D 109.5 . . C14B C15B H15E 109.5 . . H15D C15B H15E 109.5 . . C14B C15B H15F 109.5 . . H15D C15B H15F 109.5 . . H15E C15B H15F 109.5 . . C6A C14A C16A 113.48(16) . . C6A C14A C15A 109.29(15) . . C16A C14A C15A 109.31(16) . . C6A C14A H14B 108.2 . . C16A C14A H14B 108.2 . . C15A C14A H14B 108.2 . . C23B C21B C22B 109.94(15) . . C23B C21B C20B 109.45(16) . . C22B C21B C20B 108.49(17) . . C23B C21B H21B 109.6 . . C22B C21B H21B 109.6 . . C20B C21B H21B 109.6 . . C9A C8A C7A 119.79(16) . . C9A C8A H8AA 120.1 . . C7A C8A H8AA 120.1 . . C23B C25B C24B 107.36(15) . . C23B C25B C2B 111.07(14) . . C24B C25B C2B 109.85(15) . . C23B C25B H25B 109.5 . . C24B C25B H25B 109.5 . . C2B C25B H25B 109.5 . . C14A C16A H16D 109.5 . . C14A C16A H16E 109.5 . . H16D C16A H16E 109.5 . . C14A C16A H16F 109.5 . . H16D C16A H16F 109.5 . . H16E C16A H16F 109.5 . . C4B C26B H26D 109.5 . . C4B C26B H26E 109.5 . . H26D C26B H26E 109.5 . . C4B C26B H26F 109.5 . . H26D C26B H26F 109.5 . . H26E C26B H26F 109.5 . . C11B C13B H13A 109.5 . . C11B C13B H13B 109.5 . . H13A C13B H13B 109.5 . . C11B C13B H13C 109.5 . . H13A C13B H13C 109.5 . . H13B C13B H13C 109.5 . . C22B C17B C18B 107.79(15) . . C22B C17B C2B 112.25(14) . . C18B C17B C2B 108.88(15) . . C22B C17B H17B 109.3 . . C18B C17B H17B 109.3 . . C2B C17B H17B 109.3 . . C11B C12B H12A 109.5 . . C11B C12B H12B 109.5 . . H12A C12B H12B 109.5 . . C11B C12B H12C 109.5 . . H12A C12B H12C 109.5 . . H12B C12B H12C 109.5 . . C19B C20B C21B 109.15(15) . . C19B C20B H20C 109.9 . . C21B C20B H20C 109.9 . . C19B C20B H20D 109.9 . . C21B C20B H20D 109.9 . . H20C C20B H20D 108.3 . . C11A C13A H13D 109.5 . . C11A C13A H13E 109.5 . . H13D C13A H13E 109.5 . . C11A C13A H13F 109.5 . . H13D C13A H13F 109.5 . . H13E C13A H13F 109.5 . . C11A C12A H12D 109.5 . . C11A C12A H12E 109.5 . . H12D C12A H12E 109.5 . . C11A C12A H12F 109.5 . . H12D C12A H12F 109.5 . . H12E C12A H12F 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cu1A C1A 1.8830(16) . Cu1A Cl1A 2.1099(5) . Cu1B C1B 1.8899(16) . Cu1B Cl1B 2.1148(5) . N1A C1A 1.305(2) . N1A C5A 1.455(2) . N1A C4A 1.529(2) . C27A C4A 1.529(2) . C27A H27A 0.9600 . C27A H27B 0.9600 . C27A H27C 0.9600 . C6B C7B 1.394(2) . C6B C5B 1.402(2) . C6B C14B 1.521(2) . C14B C16B 1.535(2) . C14B C15B 1.537(2) . C14B H14A 0.9800 . N2B C1B 1.304(2) . N2B C5B 1.459(2) . N2B C4B 1.525(2) . C1A C2A 1.530(2) . C24A C19A 1.537(2) . C24A C25A 1.541(2) . C24A H24A 0.9700 . C24A H24B 0.9700 . C4A C26A 1.523(2) . C4A C3A 1.525(2) . C4B C26B 1.514(3) . C4B C27B 1.530(2) . C4B C3B 1.530(3) . C2A C3A 1.549(2) . C2A C25A 1.556(2) . C2A C17A 1.562(2) . C3A H3AA 0.9700 . C3A H3AB 0.9700 . C1B C2B 1.528(2) . C5A C10A 1.403(2) . C5A C6A 1.407(2) . C2B C17B 1.545(2) . C2B C25B 1.553(2) . C2B C3B 1.556(2) . C9B C8B 1.384(3) . C9B C10B 1.394(2) . C9B H9BA 0.9300 . C24B C19B 1.525(3) . C24B C25B 1.542(2) . C24B H24C 0.9700 . C24B H24D 0.9700 . C25A C23A 1.533(2) . C25A H25A 0.9800 . C17A C22A 1.532(2) . C17A C18A 1.541(2) . C17A H17A 0.9800 . C26A H26A 0.9600 . C26A H26B 0.9600 . C26A H26C 0.9600 . C22A C21A 1.530(3) . C22A H22A 0.9700 . C22A H22B 0.9700 . C22B C17B 1.524(3) . C22B C21B 1.531(3) . C22B H22C 0.9700 . C22B H22D 0.9700 . C10B C5B 1.406(2) . C10B C11B 1.521(3) . C3B H3BA 0.9700 . C3B H3BB 0.9700 . C23B C21B 1.528(3) . C23B C25B 1.532(3) . C23B H23A 0.9700 . C23B H23B 0.9700 . C27B H27D 0.9600 . C27B H27E 0.9600 . C27B H27F 0.9600 . C20A C19A 1.530(3) . C20A C21A 1.533(3) . C20A H20A 0.9700 . C20A H20B 0.9700 . C11B C12B 1.533(3) . C11B C13B 1.534(3) . C11B H11A 0.9800 . C7A C8A 1.382(3) . C7A C6A 1.401(2) . C7A H7AA 0.9300 . C8B C7B 1.378(3) . C8B H8BA 0.9300 . C6A C14A 1.521(3) . C23A C21A 1.533(2) . C23A H23C 0.9700 . C23A H23D 0.9700 . C11A C10A 1.525(3) . C11A C13A 1.530(3) . C11A C12A 1.532(3) . C11A H11B 0.9800 . C7B H7BA 0.9300 . C15A C14A 1.537(3) . C15A H15A 0.9600 . C15A H15B 0.9600 . C15A H15C 0.9600 . C16B H16A 0.9600 . C16B H16B 0.9600 . C16B H16C 0.9600 . C9A C8A 1.379(3) . C9A C10A 1.395(2) . C9A H9AA 0.9300 . C18A C19A 1.535(2) . C18A H18A 0.9700 . C18A H18B 0.9700 . C18B C19B 1.535(3) . C18B C17B 1.543(2) . C18B H18C 0.9700 . C18B H18D 0.9700 . C19A H19A 0.9800 . C21A H21A 0.9800 . C19B C20B 1.523(3) . C19B H19B 0.9800 . C15B H15D 0.9600 . C15B H15E 0.9600 . C15B H15F 0.9600 . C14A C16A 1.529(3) . C14A H14B 0.9800 . C21B C20B 1.535(3) . C21B H21B 0.9800 . C8A H8AA 0.9300 . C25B H25B 0.9800 . C16A H16D 0.9600 . C16A H16E 0.9600 . C16A H16F 0.9600 . C26B H26D 0.9600 . C26B H26E 0.9600 . C26B H26F 0.9600 . C13B H13A 0.9600 . C13B H13B 0.9600 . C13B H13C 0.9600 . C17B H17B 0.9800 . C12B H12A 0.9600 . C12B H12B 0.9600 . C12B H12C 0.9600 . C20B H20C 0.9700 . C20B H20D 0.9700 . C13A H13D 0.9600 . C13A H13E 0.9600 . C13A H13F 0.9600 . C12A H12D 0.9600 . C12A H12E 0.9600 . C12A H12F 0.9600 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C7B C6B C14B C16B -53.8(2) . . . . C5B C6B C14B C16B 130.48(17) . . . . C7B C6B C14B C15B 68.4(2) . . . . C5B C6B C14B C15B -107.29(19) . . . . C5A N1A C1A C2A -176.81(14) . . . . C4A N1A C1A C2A 4.83(19) . . . . C5A N1A C1A Cu1A 6.0(2) . . . . C4A N1A C1A Cu1A -172.33(11) . . . . Cl1A Cu1A C1A N1A 93.6(6) . . . . Cl1A Cu1A C1A C2A -83.0(7) . . . . C1A N1A C4A C26A -136.55(15) . . . . C5A N1A C4A C26A 45.0(2) . . . . C1A N1A C4A C3A -16.51(18) . . . . C5A N1A C4A C3A 165.06(14) . . . . C1A N1A C4A C27A 102.25(17) . . . . C5A N1A C4A C27A -76.18(18) . . . . C1B N2B C4B C26B 113.34(18) . . . . C5B N2B C4B C26B -65.9(2) . . . . C1B N2B C4B C27B -125.60(16) . . . . C5B N2B C4B C27B 55.1(2) . . . . C1B N2B C4B C3B -8.20(19) . . . . C5B N2B C4B C3B 172.56(15) . . . . N1A C1A C2A C3A 9.06(17) . . . . Cu1A C1A C2A C3A -173.93(12) . . . . N1A C1A C2A C25A 128.26(15) . . . . Cu1A C1A C2A C25A -54.74(19) . . . . N1A C1A C2A C17A -112.77(15) . . . . Cu1A C1A C2A C17A 64.24(18) . . . . C26A C4A C3A C2A 141.29(14) . . . . N1A C4A C3A C2A 20.73(16) . . . . C27A C4A C3A C2A -94.51(16) . . . . C1A C2A C3A C4A -19.23(17) . . . . C25A C2A C3A C4A -138.10(14) . . . . C17A C2A C3A C4A 101.21(16) . . . . C5B N2B C1B C2B 175.68(14) . . . . C4B N2B C1B C2B -3.6(2) . . . . C5B N2B C1B Cu1B -3.9(2) . . . . C4B N2B C1B Cu1B 176.88(11) . . . . Cl1B Cu1B C1B N2B -125.5(13) . . . . Cl1B Cu1B C1B C2B 55.0(14) . . . . C1A N1A C5A C10A 95.7(2) . . . . C4A N1A C5A C10A -85.97(19) . . . . C1A N1A C5A C6A -86.1(2) . . . . C4A N1A C5A C6A 92.16(19) . . . . N2B C1B C2B C17B 132.21(15) . . . . Cu1B C1B C2B C17B -48.3(2) . . . . N2B C1B C2B C25B -108.78(15) . . . . Cu1B C1B C2B C25B 70.74(18) . . . . N2B C1B C2B C3B 13.58(19) . . . . Cu1B C1B C2B C3B -166.90(13) . . . . C19A C24A C25A C23A 60.42(18) . . . . C19A C24A C25A C2A -61.83(18) . . . . C1A C2A C25A C23A 64.56(17) . . . . C3A C2A C25A C23A 178.80(13) . . . . C17A C2A C25A C23A -56.92(17) . . . . C1A C2A C25A C24A -175.86(13) . . . . C3A C2A C25A C24A -61.61(17) . . . . C17A C2A C25A C24A 62.66(16) . . . . C1A C2A C17A C22A -64.16(17) . . . . C3A C2A C17A C22A -179.95(13) . . . . C25A C2A C17A C22A 57.02(17) . . . . C1A C2A C17A C18A 176.58(14) . . . . C3A C2A C17A C18A 60.79(18) . . . . C25A C2A C17A C18A -62.24(16) . . . . C18A C17A C22A C21A 59.58(17) . . . . C2A C17A C22A C21A -60.54(17) . . . . C8B C9B C10B C5B -1.8(3) . . . . C8B C9B C10B C11B 173.97(16) . . . . C26B C4B C3B C2B -103.94(18) . . . . N2B C4B C3B C2B 16.10(18) . . . . C27B C4B C3B C2B 132.95(16) . . . . C1B C2B C3B C4B -18.56(19) . . . . C17B C2B C3B C4B -139.46(16) . . . . C25B C2B C3B C4B 99.28(18) . . . . C7B C6B C5B C10B -4.1(2) . . . . C14B C6B C5B C10B 171.66(15) . . . . C7B C6B C5B N2B 177.33(14) . . . . C14B C6B C5B N2B -6.9(2) . . . . C9B C10B C5B C6B 4.8(2) . . . . C11B C10B C5B C6B -170.80(16) . . . . C9B C10B C5B N2B -176.63(14) . . . . C11B C10B C5B N2B 7.8(2) . . . . C1B N2B C5B C6B 88.1(2) . . . . C4B N2B C5B C6B -92.70(18) . . . . C1B N2B C5B C10B -90.53(19) . . . . C4B N2B C5B C10B 88.68(19) . . . . C9B C10B C11B C12B -70.7(2) . . . . C5B C10B C11B C12B 104.82(19) . . . . C9B C10B C11B C13B 53.0(2) . . . . C5B C10B C11B C13B -131.52(18) . . . . C10B C9B C8B C7B -1.7(3) . . . . C8A C7A C6A C5A -1.5(3) . . . . C8A C7A C6A C14A 173.69(16) . . . . C10A C5A C6A C7A 6.9(2) . . . . N1A C5A C6A C7A -171.15(14) . . . . C10A C5A C6A C14A -168.04(16) . . . . N1A C5A C6A C14A 13.9(2) . . . . C24A C25A C23A C21A -60.75(18) . . . . C2A C25A C23A C21A 59.15(18) . . . . C9B C8B C7B C6B 2.5(3) . . . . C5B C6B C7B C8B 0.4(2) . . . . C14B C6B C7B C8B -175.59(16) . . . . C22A C17A C18A C19A -60.81(18) . . . . C2A C17A C18A C19A 60.25(18) . . . . C8A C9A C10A C5A 1.5(3) . . . . C8A C9A C10A C11A -173.24(17) . . . . C6A C5A C10A C9A -6.9(2) . . . . N1A C5A C10A C9A 171.16(15) . . . . C6A C5A C10A C11A 167.78(16) . . . . N1A C5A C10A C11A -14.1(2) . . . . C13A C11A C10A C9A -40.3(2) . . . . C12A C11A C10A C9A 83.7(2) . . . . C13A C11A C10A C5A 145.12(17) . . . . C12A C11A C10A C5A -90.80(19) . . . . C21A C20A C19A C18A -60.17(19) . . . . C21A C20A C19A C24A 59.87(19) . . . . C17A C18A C19A C20A 61.61(18) . . . . C17A C18A C19A C24A -57.87(19) . . . . C25A C24A C19A C20A -60.38(18) . . . . C25A C24A C19A C18A 58.94(19) . . . . C17A C22A C21A C23A 60.24(18) . . . . C17A C22A C21A C20A -59.55(18) . . . . C25A C23A C21A C22A -58.89(18) . . . . C25A C23A C21A C20A 61.31(18) . . . . C19A C20A C21A C22A 59.32(19) . . . . C19A C20A C21A C23A -60.47(19) . . . . C25B C24B C19B C20B 61.2(2) . . . . C25B C24B C19B C18B -58.9(2) . . . . C17B C18B C19B C20B -60.0(2) . . . . C17B C18B C19B C24B 60.1(2) . . . . C7A C6A C14A C16A 56.9(2) . . . . C5A C6A C14A C16A -128.32(18) . . . . C7A C6A C14A C15A -65.4(2) . . . . C5A C6A C14A C15A 109.40(18) . . . . C25B C23B C21B C22B 58.3(2) . . . . C25B C23B C21B C20B -60.8(2) . . . . C17B C22B C21B C23B -57.4(2) . . . . C17B C22B C21B C20B 62.25(19) . . . . C10A C9A C8A C7A 3.6(3) . . . . C6A C7A C8A C9A -3.6(3) . . . . C21B C23B C25B C24B 60.50(19) . . . . C21B C23B C25B C2B -59.6(2) . . . . C19B C24B C25B C23B -60.55(19) . . . . C19B C24B C25B C2B 60.34(19) . . . . C1B C2B C25B C23B -64.93(18) . . . . C17B C2B C25B C23B 57.71(18) . . . . C3B C2B C25B C23B -179.65(15) . . . . C1B C2B C25B C24B 176.45(14) . . . . C17B C2B C25B C24B -60.92(18) . . . . C3B C2B C25B C24B 61.72(19) . . . . C21B C22B C17B C18B -61.28(19) . . . . C21B C22B C17B C2B 58.6(2) . . . . C19B C18B C17B C22B 59.7(2) . . . . C19B C18B C17B C2B -62.3(2) . . . . C1B C2B C17B C22B 62.03(19) . . . . C25B C2B C17B C22B -57.63(18) . . . . C3B C2B C17B C22B 176.59(15) . . . . C1B C2B C17B C18B -178.71(14) . . . . C25B C2B C17B C18B 61.63(18) . . . . C3B C2B C17B C18B -64.14(19) . . . . C24B C19B C20B C21B -59.6(2) . . . . C18B C19B C20B C21B 60.0(2) . . . . C23B C21B C20B C19B 59.3(2) . . . . C22B C21B C20B C19B -60.7(2) . . . .