#------------------------------------------------------------------------------ #$Date: 2021-06-05 21:35:27 +0300 (Sat, 05 Jun 2021) $ #$Revision: 266019 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707167.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_7707167 loop_ _publ_author_name 'Pappuru, Sreenath' 'Idrees, Karam B.' 'Chen, Zhijie' 'Shpasser, Dina' 'Gazit, Oz M.' _publ_section_title ; A rare 4-fold interpenetrated metal-organic framework constructed from an anionic indium-based node and a cationic dicopper linker. ; _journal_issue 19 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 6631 _journal_page_last 6636 _journal_paper_doi 10.1039/d1dt00764e _journal_volume 50 _journal_year 2021 _chemical_absolute_configuration unk _chemical_formula_moiety 'C56 H55 Cu4 In N8 O12[+ solvent]' _chemical_formula_sum 'C56 H55 Cu4 In N8 O12' _chemical_formula_weight 1401.06 _chemical_name_common 'gaz1_sq (Sreenath)' _space_group_crystal_system tetragonal _space_group_IT_number 122 _space_group_name_Hall 'I -4 2bw' _space_group_name_H-M_alt 'I -4 2 d' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-10-20 deposited with the CCDC. 2021-04-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 31.8006(17) _cell_length_b 31.8006(17) _cell_length_c 31.3820(13) _cell_measurement_reflns_used 14471 _cell_measurement_temperature 110(2) _cell_measurement_theta_max 25.351 _cell_measurement_theta_min 1.572 _cell_volume 31736(3) _computing_cell_refinement 'APEX2 v2010.7-0 (Bruker AXS)' _computing_data_collection 'Bruker Instrument Service v2010.7.0.0' _computing_data_reduction 'SAINT V7.68A (Bruker AXS, 2009)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 110(2) _diffrn_detector_area_resol_mean 95 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'APEX2 (Bruker AXS)' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0559 _diffrn_reflns_av_unetI/netI 0.0850 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 53739 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.351 _diffrn_reflns_theta_min 1.572 _exptl_absorpt_coefficient_mu 1.390 _exptl_absorpt_correction_T_max 0.939 _exptl_absorpt_correction_T_min 0.831 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS)' _exptl_crystal_colour 'dark green' _exptl_crystal_density_diffrn 1.173 _exptl_crystal_description needle _exptl_crystal_F_000 11328 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.030 _refine_diff_density_max 1.296 _refine_diff_density_min -0.515 _refine_diff_density_rms 0.101 _refine_ls_abs_structure_details ; Flack x determined using 2704 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.004(9) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 738 _refine_ls_number_reflns 14471 _refine_ls_number_restraints 277 _refine_ls_restrained_S_all 1.018 _refine_ls_R_factor_all 0.1396 _refine_ls_R_factor_gt 0.0654 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0937P)^2^+103.4805P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1601 _refine_ls_wR_factor_ref 0.2081 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8108 _reflns_number_total 14471 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt00764e2.cif _cod_data_source_block gaz1_sq _cod_depositor_comments 'Adding full bibliography for 7707167--7707168.cif.' _cod_original_cell_volume 31736(4) _cod_database_code 7707167 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.851 _shelx_estimated_absorpt_t_max 0.959 _shelx_res_file ; TITL mo_gaz1_0m_a.res in I-42d gaz1_sq.res created by SHELXL-2018/3 at 21:47:15 on 02-Oct-2020 REM Old TITL mo_gaz1_0m in I4(1)/amd REM SHELXT solution in I-42d REM R1 0.284, Rweak 0.002, Alpha 0.007, Orientation as input REM Flack x = 0.073 ( 0.009 ) from Parsons' quotients REM Formula found by SHELXT: C231 N96 O64 Cu16 In4 CELL 0.71073 31.8006 31.8006 31.382 90 90 90 ZERR 16 0.0017 0.0017 0.0013 0 0 0 LATT -2 SYMM -X,-Y,+Z SYMM +Y,-X,-Z SYMM -Y,+X,-Z SYMM 0.5-X,+Y,0.75-Z SYMM 0.5+X,-Y,0.75-Z SYMM 0.5-Y,-X,0.75+Z SYMM 0.5+Y,+X,0.75+Z SFAC C H Cu In N O UNIT 896 880 64 16 128 192 DELU L.S. 10 0 289 PLAN 43 SIZE 0.03 0.06 0.12 TEMP -163 CONF LIST 6 BOND $H ABIN MORE -1 fmap 2 acta OMIT 0 1 1 OMIT 0 0 4 OMIT 0 0 28 OMIT 0 2 0 REM REM REM WGHT 0.093700 103.480507 FVAR 0.03382 IN1 4 0.246652 0.256901 0.499052 11.00000 0.06167 0.06188 = 0.03155 0.00064 0.00273 0.00013 CU1 3 0.482251 0.336490 0.331853 11.00000 0.04753 0.12374 = 0.03180 0.00871 0.00708 0.00185 CU2 3 0.526179 0.335401 0.419240 11.00000 0.04423 0.11356 = 0.03378 -0.00523 0.00626 -0.00511 CU3 3 0.142558 0.526255 0.578760 11.00000 0.11110 0.05859 = 0.03254 -0.01285 -0.00511 0.01786 CU4 3 0.141177 0.482828 0.665982 11.00000 0.09556 0.06428 = 0.03404 -0.01663 0.01132 -0.01048 O1 6 0.538591 0.331381 0.358247 11.00000 0.05193 0.06714 = 0.03775 0.00904 0.00134 -0.00012 O2 6 0.469565 0.333080 0.392996 11.00000 0.05168 0.11235 = 0.03286 0.00522 -0.00193 -0.00917 O3 6 0.689236 0.267758 0.243779 11.00000 0.06316 0.08198 = 0.04517 -0.00462 0.00214 0.00906 O4 6 0.715623 0.259297 0.306366 11.00000 0.04697 0.05754 = 0.04698 -0.00446 0.00133 -0.00769 O5 6 0.290114 0.270207 0.444263 11.00000 0.06102 0.06255 = 0.05579 0.00411 0.00771 -0.00201 O6 6 0.314090 0.279201 0.508831 11.00000 0.05004 0.07074 = 0.04561 0.00278 0.00024 -0.00434 O7 6 0.220259 0.322976 0.491220 11.00000 0.07103 0.06578 = 0.04340 -0.00012 0.00718 0.00651 O8 6 0.231111 0.298650 0.556565 11.00000 0.05980 0.05523 = 0.04212 -0.00180 0.00270 0.00192 O9 6 0.142262 0.468979 0.605682 11.00000 0.08309 0.06335 = 0.03783 -0.01645 0.00524 0.00653 O10 6 0.144842 0.539408 0.639585 11.00000 0.09039 0.06743 = 0.04215 -0.01185 0.00615 0.00230 O11 6 0.242019 0.706860 0.688214 11.00000 0.06624 0.06260 = 0.04555 -0.00133 -0.00969 0.00283 O12 6 0.233610 0.679592 0.752933 11.00000 0.08978 0.06132 = 0.04348 0.00357 -0.00438 -0.00860 N1 5 0.504104 0.333824 0.273994 11.00000 0.06786 0.09358 = 0.04120 0.01026 0.00968 0.00849 N2 5 0.585592 0.327913 0.436755 11.00000 0.04807 0.11596 = 0.03453 -0.00369 0.00542 -0.00449 N3 5 0.502493 0.335594 0.476987 11.00000 0.05488 0.08075 = 0.03572 -0.00434 0.00209 0.00661 N4 5 0.424340 0.330264 0.315012 11.00000 0.05741 0.18787 = 0.03595 0.00702 0.00329 0.00311 N5 5 0.144638 0.503053 0.521650 11.00000 0.12645 0.07019 = 0.04209 -0.00899 -0.02217 0.01165 N6 5 0.145019 0.423773 0.682709 11.00000 0.07626 0.06347 = 0.04293 -0.01576 0.00776 -0.00320 N7 5 0.143606 0.505858 0.722785 11.00000 0.08394 0.05629 = 0.03904 -0.01587 0.00081 -0.00272 N8 5 0.148852 0.584977 0.562110 11.00000 0.11371 0.06977 = 0.04387 -0.00934 -0.01020 0.00591 C1 1 0.437763 0.329936 0.235886 11.00000 0.05255 0.21574 = 0.05364 0.03539 0.01007 -0.01733 C2 1 0.414035 0.340094 0.194398 11.00000 0.10234 0.35037 = 0.04706 0.04704 -0.00568 0.01835 AFIX 137 H2A 2 0.413145 0.370631 0.190293 11.00000 -1.50000 H2B 2 0.385291 0.329128 0.196217 11.00000 -1.50000 H2C 2 0.428560 0.326992 0.170268 11.00000 -1.50000 AFIX 0 C3 1 0.440598 0.282052 0.238172 11.00000 0.19640 0.21336 = 0.06095 0.02179 -0.03012 -0.08645 AFIX 137 H3A 2 0.412267 0.270192 0.240735 11.00000 -1.50000 H3B 2 0.457375 0.273900 0.263030 11.00000 -1.50000 H3C 2 0.453971 0.271335 0.212218 11.00000 -1.50000 AFIX 0 C4 1 0.478978 0.345645 0.239590 11.00000 0.05750 0.15439 = 0.04219 0.01402 0.00968 0.00138 AFIX 43 H4 2 0.489703 0.364332 0.218621 11.00000 -1.20000 AFIX 0 C5 1 0.541639 0.322443 0.265784 11.00000 0.06160 0.08189 = 0.03469 0.00137 0.00646 0.00120 AFIX 43 H5 2 0.548832 0.321894 0.236408 11.00000 -1.20000 AFIX 0 C6 1 0.575510 0.310011 0.295193 11.00000 0.05222 0.06731 = 0.03890 0.00921 0.00602 -0.00747 C7 1 0.610946 0.294780 0.277240 11.00000 0.04996 0.06484 = 0.04674 0.00121 0.00443 -0.01062 AFIX 43 H7 2 0.612301 0.291708 0.247159 11.00000 -1.20000 AFIX 0 C8 1 0.646461 0.283180 0.302528 11.00000 0.05182 0.05977 = 0.04891 0.00089 0.00556 -0.00732 C9 1 0.642704 0.290514 0.346280 11.00000 0.04904 0.06691 = 0.04567 0.00619 0.00469 -0.00330 AFIX 43 H9 2 0.665986 0.283449 0.363845 11.00000 -1.20000 AFIX 0 C10 1 0.608437 0.306886 0.365349 11.00000 0.05542 0.07823 = 0.03680 0.00405 0.00695 0.00660 C11 1 0.572028 0.316766 0.340274 11.00000 0.03835 0.07235 = 0.04992 0.00048 0.00255 -0.00649 C12 1 0.612149 0.313097 0.411759 11.00000 0.04723 0.09023 = 0.04509 -0.00341 -0.00205 0.00165 AFIX 43 H12 2 0.638086 0.304736 0.424161 11.00000 -1.20000 AFIX 0 C13 1 0.600892 0.340337 0.478066 11.00000 0.05271 0.12113 = 0.04519 -0.01473 0.00141 -0.00714 AFIX 23 H13A 2 0.604423 0.371265 0.478437 11.00000 -1.20000 H13B 2 0.628935 0.327582 0.482604 11.00000 -1.20000 AFIX 0 C14 1 0.572252 0.327678 0.514797 11.00000 0.04656 0.12987 = 0.02981 -0.01345 0.00021 -0.00394 C15 1 0.565726 0.279855 0.515018 11.00000 0.10145 0.14272 = 0.05303 0.01030 -0.00159 -0.00832 AFIX 137 H15A 2 0.535886 0.273580 0.519540 11.00000 -1.50000 H15B 2 0.582367 0.267320 0.538028 11.00000 -1.50000 H15C 2 0.574757 0.268132 0.487626 11.00000 -1.50000 AFIX 0 C16 1 0.591726 0.340622 0.556288 11.00000 0.06526 0.19174 = 0.04429 -0.02853 0.00423 -0.00772 AFIX 137 H16A 2 0.616353 0.322992 0.562054 11.00000 -1.50000 H16B 2 0.571165 0.337181 0.579287 11.00000 -1.50000 H16C 2 0.600388 0.370152 0.554641 11.00000 -1.50000 AFIX 0 C17 1 0.529495 0.349555 0.512757 11.00000 0.05507 0.16358 = 0.05410 -0.02971 0.00710 -0.01111 AFIX 23 H17A 2 0.514398 0.344432 0.539854 11.00000 -1.20000 H17B 2 0.534097 0.380243 0.510233 11.00000 -1.20000 AFIX 0 C18 1 0.466121 0.325275 0.484668 11.00000 0.06263 0.09267 = 0.03607 -0.00465 0.01135 -0.00639 AFIX 43 H18 2 0.459373 0.323378 0.514095 11.00000 -1.20000 AFIX 0 C19 1 0.432151 0.315613 0.456227 11.00000 0.05632 0.07152 = 0.04368 -0.00337 0.00123 0.00019 C20 1 0.394978 0.302589 0.473872 11.00000 0.05878 0.08860 = 0.03118 0.00349 0.00473 -0.00472 AFIX 43 H20 2 0.393380 0.300153 0.503999 11.00000 -1.20000 AFIX 0 C21 1 0.358200 0.292393 0.449211 11.00000 0.05140 0.05336 = 0.04487 0.00498 0.00626 0.00767 C22 1 0.363474 0.298525 0.406439 11.00000 0.05370 0.06709 = 0.03985 0.00336 0.00351 0.00829 AFIX 43 H22 2 0.339863 0.292771 0.388833 11.00000 -1.20000 AFIX 0 C23 1 0.398445 0.311805 0.386663 11.00000 0.04494 0.10125 = 0.05026 -0.00424 0.00310 -0.00465 C24 1 0.437362 0.322100 0.411853 11.00000 0.04931 0.08940 = 0.04400 0.00549 0.01385 -0.00430 C25 1 0.395432 0.315940 0.339341 11.00000 0.06739 0.16238 = 0.05041 0.01838 0.00675 -0.00206 AFIX 43 H25 2 0.369950 0.307214 0.326248 11.00000 -1.20000 AFIX 0 C26 1 0.408341 0.344074 0.273058 11.00000 0.05489 0.32155 = 0.04663 0.04612 0.00494 -0.00157 AFIX 23 H26A 2 0.405885 0.375108 0.272847 11.00000 -1.20000 H26B 2 0.379921 0.332188 0.268506 11.00000 -1.20000 AFIX 0 C27 1 0.684437 0.269395 0.283856 11.00000 0.04826 0.05510 = 0.05721 0.00357 0.00635 -0.01024 C28 1 0.319524 0.279910 0.468044 11.00000 0.04597 0.04950 = 0.04300 0.00160 -0.00415 0.00315 C29 1 0.217602 0.326581 0.532297 11.00000 0.05271 0.06725 = 0.04234 -0.00262 0.00618 -0.00278 C30 1 0.151951 0.571908 0.483760 11.00000 0.17802 0.05472 = 0.04633 -0.00929 -0.02093 0.02663 C31 1 0.201687 0.566172 0.484210 11.00000 0.17604 0.11423 = 0.04307 0.00591 0.00446 0.02145 AFIX 137 H31A 2 0.210574 0.551579 0.458221 11.00000 -1.50000 H31B 2 0.209894 0.549572 0.509172 11.00000 -1.50000 H31C 2 0.215207 0.593836 0.485514 11.00000 -1.50000 AFIX 0 C32 1 0.138585 0.592283 0.440213 11.00000 0.20793 0.08091 = 0.06099 0.00482 -0.02717 0.01772 AFIX 137 H32A 2 0.162660 0.607098 0.427777 11.00000 -1.50000 H32B 2 0.115602 0.612243 0.445081 11.00000 -1.50000 H32C 2 0.129156 0.570219 0.420618 11.00000 -1.50000 AFIX 0 C33 1 0.139400 0.599173 0.519390 11.00000 0.16215 0.06635 = 0.05682 -0.00906 -0.01680 0.01809 AFIX 23 H33A 2 0.153027 0.626870 0.515294 11.00000 -1.20000 H33B 2 0.108655 0.603683 0.517464 11.00000 -1.20000 AFIX 0 C34 1 0.167497 0.611314 0.584876 11.00000 0.09102 0.07080 = 0.06112 -0.00357 -0.00347 0.00120 AFIX 43 H34 2 0.175379 0.636974 0.571590 11.00000 -1.20000 AFIX 0 C35 1 0.178692 0.606467 0.631135 11.00000 0.08446 0.05142 = 0.04408 -0.01624 0.00438 0.00593 C36 1 0.199262 0.638302 0.652092 11.00000 0.09850 0.04778 = 0.05703 -0.01132 0.01512 0.00327 AFIX 43 H36 2 0.208246 0.661282 0.635026 11.00000 -1.20000 AFIX 0 C37 1 0.207883 0.640735 0.692374 11.00000 0.06399 0.05382 = 0.04884 -0.00598 0.00416 -0.00236 C38 1 0.193784 0.605952 0.720150 11.00000 0.07808 0.04895 = 0.04492 -0.00841 -0.00559 -0.00296 AFIX 43 H38 2 0.198205 0.607030 0.750069 11.00000 -1.20000 AFIX 0 C39 1 0.174217 0.572152 0.701815 11.00000 0.07018 0.04880 = 0.04936 -0.01062 0.00482 -0.00070 C40 1 0.166725 0.570095 0.657695 11.00000 0.07982 0.05841 = 0.06013 -0.01687 -0.00856 0.00304 C41 1 0.161645 0.542462 0.730276 11.00000 0.08021 0.05584 = 0.04451 -0.00899 0.00275 0.00212 AFIX 43 H41 2 0.166500 0.548945 0.759415 11.00000 -1.20000 AFIX 0 C42 1 0.130702 0.481383 0.759518 11.00000 0.09759 0.07279 = 0.03955 -0.01673 0.01593 -0.00547 AFIX 23 H42A 2 0.099634 0.479411 0.759769 11.00000 -1.20000 H42B 2 0.139436 0.496359 0.785721 11.00000 -1.20000 AFIX 0 C43 1 0.149118 0.436851 0.760377 11.00000 0.11458 0.05835 = 0.04977 -0.00754 0.03156 -0.01005 C44 1 0.197735 0.441173 0.759376 11.00000 0.11172 0.08295 = 0.06508 0.00488 0.01082 0.00710 AFIX 137 H44A 2 0.210475 0.413251 0.756558 11.00000 -1.50000 H44B 2 0.207412 0.454323 0.785861 11.00000 -1.50000 H44C 2 0.206007 0.458673 0.735076 11.00000 -1.50000 AFIX 0 C45 1 0.138760 0.415392 0.803045 11.00000 0.21692 0.10321 = 0.04539 0.00404 0.03314 -0.02423 AFIX 137 H45A 2 0.121113 0.390658 0.797833 11.00000 -1.50000 H45B 2 0.123667 0.435180 0.821463 11.00000 -1.50000 H45C 2 0.164904 0.406670 0.817018 11.00000 -1.50000 AFIX 0 C46 1 0.133641 0.409333 0.726001 11.00000 0.12350 0.06715 = 0.04695 -0.00674 0.01348 -0.01101 AFIX 23 H46A 2 0.102631 0.407446 0.728030 11.00000 -1.20000 H46B 2 0.145136 0.380721 0.730348 11.00000 -1.20000 AFIX 0 C47 1 0.161031 0.396110 0.657312 11.00000 0.14984 0.08277 = 0.06547 -0.00309 0.02012 -0.00934 AFIX 43 H47 2 0.166730 0.369443 0.669675 11.00000 -1.20000 AFIX 0 C48 1 0.171628 0.400203 0.612004 11.00000 0.05206 0.05685 = 0.04041 -0.01021 0.00652 -0.01135 C49 1 0.191029 0.367273 0.593899 11.00000 0.06320 0.05327 = 0.04894 -0.00015 -0.00471 -0.00014 AFIX 43 H49 2 0.199997 0.344584 0.611368 11.00000 -1.20000 AFIX 0 C50 1 0.198262 0.365484 0.550868 11.00000 0.06439 0.06165 = 0.05073 -0.00394 0.00803 0.00314 C51 1 0.185580 0.399465 0.524972 11.00000 0.07647 0.07685 = 0.03250 -0.01003 0.00801 0.00987 AFIX 43 H51 2 0.189159 0.397747 0.494968 11.00000 -1.20000 AFIX 0 C52 1 0.168669 0.433908 0.541965 11.00000 0.07025 0.06708 = 0.04499 -0.01183 0.00201 0.00212 C53 1 0.161494 0.435058 0.587872 11.00000 0.07425 0.05531 = 0.04661 -0.00933 0.02026 0.00129 C54 1 0.154687 0.465622 0.512959 11.00000 0.08381 0.07622 = 0.03575 -0.00633 0.00499 0.01495 AFIX 43 H54 2 0.152739 0.457627 0.483858 11.00000 -1.20000 AFIX 0 C55 1 0.131018 0.528827 0.484418 11.00000 0.19929 0.06860 = 0.05627 -0.00632 -0.02369 0.02145 AFIX 23 H55A 2 0.100118 0.532493 0.485411 11.00000 -1.20000 H55B 2 0.138015 0.513667 0.457793 11.00000 -1.20000 AFIX 0 C56 1 0.229144 0.677046 0.712736 11.00000 0.05814 0.04802 = 0.04645 0.00023 0.00755 0.00625 HKLF 4 REM mo_gaz1_0m_a.res in I-42d REM wR2 = 0.2081, GooF = S = 1.023, Restrained GooF = 1.018 for all data REM R1 = 0.0654 for 8108 Fo > 4sig(Fo) and 0.1396 for all 14471 data REM 738 parameters refined using 277 restraints END WGHT 0.0937 103.5341 REM Highest difference peak 1.296, deepest hole -0.515, 1-sigma level 0.101 Q1 1 0.2596 0.2330 0.5009 11.00000 0.05 1.30 Q2 1 0.2221 0.2496 0.4978 11.00000 0.05 1.21 Q3 1 0.5118 0.3668 0.4161 11.00000 0.05 1.01 Q4 1 0.2499 0.2771 0.5026 11.00000 0.05 0.95 Q5 1 0.4710 0.3701 0.3293 11.00000 0.05 0.93 Q6 1 0.1729 0.4681 0.6682 11.00000 0.05 0.77 Q7 1 0.1652 0.5464 0.5805 11.00000 0.05 0.73 Q8 1 0.1690 0.5124 0.5819 11.00000 0.05 0.71 Q9 1 0.5447 0.3635 0.4224 11.00000 0.05 0.67 Q10 1 0.1725 0.5037 0.6710 11.00000 0.05 0.62 Q11 1 0.1340 0.5097 0.6629 11.00000 0.05 0.61 Q12 1 0.4776 0.3687 0.4181 11.00000 0.05 0.57 Q13 1 0.5054 0.3310 0.3306 11.00000 0.05 0.52 Q14 1 0.2617 0.2485 0.4289 11.00000 0.05 0.51 Q15 1 0.1741 0.4830 0.5792 11.00000 0.05 0.51 Q16 1 0.7529 0.2465 0.3353 11.00000 0.05 0.50 Q17 1 0.4950 0.3301 0.4192 11.00000 0.05 0.49 Q18 1 0.5186 0.3674 0.3347 11.00000 0.05 0.46 Q19 1 0.4494 0.3306 0.3319 11.00000 0.05 0.46 Q20 1 0.7123 0.2407 0.3351 11.00000 0.05 0.45 Q21 1 0.3203 0.2493 0.5019 11.00000 0.05 0.44 Q22 1 0.1415 0.4927 0.5848 11.00000 0.05 0.43 Q23 1 0.2592 0.7007 0.6625 11.00000 0.05 0.42 Q24 1 0.5496 0.3305 0.4181 11.00000 0.05 0.41 Q25 1 0.3200 0.2595 0.5029 11.00000 0.05 0.41 Q26 1 0.2776 0.6725 0.7498 11.00000 0.05 0.40 Q27 1 0.2898 0.2584 0.4075 11.00000 0.05 0.40 Q28 1 0.2072 0.5589 0.4996 11.00000 0.05 0.39 Q29 1 0.6700 0.2717 0.2512 11.00000 0.05 0.39 Q30 1 0.2087 0.5896 0.6388 11.00000 0.05 0.38 Q31 1 0.4883 0.3605 0.4764 11.00000 0.05 0.37 Q32 1 0.3104 0.2579 0.4749 11.00000 0.05 0.36 Q33 1 0.3271 0.2788 0.4927 11.00000 0.05 0.36 Q34 1 0.3998 0.4002 0.2510 11.00000 0.05 0.36 Q35 1 0.5259 0.2921 0.3963 11.00000 0.05 0.35 Q36 1 0.6888 0.2515 0.2472 11.00000 0.05 0.35 Q37 1 0.2259 0.3282 0.4973 11.00000 0.05 0.35 Q38 1 0.5504 0.3663 0.3518 11.00000 0.05 0.35 Q39 1 0.4428 0.3534 0.4167 11.00000 0.05 0.35 Q40 1 0.2728 0.2309 0.4658 11.00000 0.05 0.34 Q41 1 0.3566 0.3675 0.2508 11.00000 0.05 0.34 Q42 1 0.4801 0.3822 0.2463 11.00000 0.05 0.34 Q43 1 0.5687 0.3191 0.2325 11.00000 0.05 0.34 ; _shelx_res_checksum 40060 _shelx_hkl_file ; -1 1 0 0.00 0.10 1 -1 0 0.00 0.10 1 1 0 0.00 0.10 -1 -1 0 0.00 0.10 -2 0 0 -1.30 0.10 2 2 0 10.50 0.80 -2 2 0 7.40 0.70 2 -2 0 7.20 0.70 -2 -2 0 9.90 0.70 3 1 0 -8.20 0.30 -3 -1 0 -8.10 0.30 -3 1 0 -8.10 0.30 1 3 0 -8.50 0.30 -1 -3 0 -8.50 0.30 3 -1 0 -8.40 0.30 3 3 0 -0.90 0.40 -3 3 0 -0.60 0.40 3 -3 0 -0.50 0.40 -3 -3 0 -0.70 0.40 -4 -2 0 4943.31 298.07 4 2 0 4840.12 298.07 -2 4 0 4973.70 298.27 -4 0 0 881.91 52.99 4 0 0 865.01 53.09 4 -2 0 5164.38 307.77 -2 -4 0 5179.48 307.87 -4 2 0 4921.21 307.57 2 4 0 5051.99 307.87 -4 -4 0 405.16 25.10 -4 4 0 409.46 25.10 4 4 0 420.76 25.10 4 -4 0 415.06 25.10 5 3 0 0.10 0.60 -3 5 0 0.80 0.70 3 -5 0 0.30 0.60 -5 -3 0 -0.10 0.60 -5 -1 0 0.20 0.50 5 1 0 -0.30 0.60 -5 1 0 -0.20 0.50 1 5 0 -0.10 0.50 5 -1 0 -1.10 0.50 5 -3 0 0.40 0.60 -5 3 0 0.10 0.50 -3 -5 0 0.70 0.60 3 5 0 0.30 0.60 -5 5 0 -0.40 0.70 5 -5 0 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0.10 1.40 -17 7 0 1.70 1.40 9 17 0 -0.60 1.40 -17 9 0 -1.10 1.30 17 -9 0 -0.90 1.60 17 -11 0 4.00 1.70 -11 -17 0 1.90 1.80 11 17 0 2.60 2.10 -17 11 0 3.30 1.80 -13 -17 0 13.90 2.30 13 17 0 16.00 2.60 17 -13 0 13.70 2.40 -15 -17 0 2.10 1.90 15 17 0 -0.20 2.10 17 -15 0 4.50 2.10 -17 15 0 0.20 1.80 17 -17 0 1.00 2.00 17 17 0 2.90 2.20 -17 17 0 -0.30 2.20 -17 -17 0 1.20 1.90 -16 18 0 4.00 2.10 18 16 0 3.70 2.30 -18 -16 0 6.30 2.10 18 14 0 -1.70 1.90 -14 18 0 4.70 2.10 -18 -14 0 -2.30 1.90 18 12 0 55.89 4.90 -18 -12 0 60.29 4.70 -12 18 0 57.19 4.90 -10 18 0 193.68 12.70 18 10 0 195.08 12.60 -8 18 0 289.27 18.30 18 8 0 289.77 18.30 -18 -8 0 290.77 18.20 18 6 0 53.39 4.30 -18 -6 0 51.19 3.90 -6 18 0 45.70 4.40 -18 -4 0 1.70 1.20 18 4 0 1.70 1.60 -4 18 0 1.30 1.70 18 2 0 175.78 10.90 -18 -2 0 161.58 10.80 0 18 0 603.14 36.70 18 0 0 595.84 36.50 -18 0 0 585.24 36.50 18 -2 0 185.38 11.50 -18 2 0 174.98 11.40 2 18 0 173.48 11.70 -18 4 0 -0.50 1.20 18 -4 0 1.90 1.50 4 18 0 1.50 1.90 -18 6 0 50.79 4.00 6 18 0 49.30 4.20 18 -6 0 52.59 4.20 -18 8 0 296.87 18.80 18 -8 0 295.07 18.80 8 18 0 307.27 19.00 -18 10 0 185.48 12.30 10 18 0 193.28 12.60 18 -10 0 195.78 12.40 12 18 0 55.79 5.10 18 -12 0 62.89 4.90 -12 -18 0 56.69 4.90 14 18 0 -1.40 2.10 -14 -18 0 -4.40 1.80 18 -14 0 -1.60 1.90 -18 14 0 -2.40 1.70 18 -16 0 5.00 2.40 -18 16 0 2.10 2.00 -16 -18 0 4.10 2.10 16 18 0 3.90 2.40 18 18 0 26.00 3.60 -18 18 0 33.90 3.60 -18 -18 0 33.40 3.60 -17 19 0 26.00 3.30 -19 -17 0 25.20 3.10 19 17 0 27.40 3.70 -19 -15 0 5.90 2.00 19 15 0 4.40 2.30 -15 19 0 3.90 2.10 -13 19 0 18.30 2.80 -19 -13 0 19.60 2.50 19 13 0 17.30 2.70 -11 19 0 -1.60 1.90 19 11 0 1.00 1.80 -19 -11 0 0.40 1.60 19 9 0 2.90 1.80 -9 19 0 2.50 2.00 -19 -9 0 0.20 0.70 -7 19 0 23.00 2.50 -19 -7 0 18.40 2.20 19 7 0 16.10 2.40 -19 -5 0 5.70 1.70 -5 19 0 6.50 2.00 19 5 0 7.20 1.70 19 3 0 1.10 1.40 -19 -3 0 0.80 1.40 -19 -1 0 1.00 1.50 19 1 0 0.50 1.40 -1 19 0 1.60 1.90 19 -1 0 -1.20 1.50 1 19 0 0.00 1.90 -19 1 0 0.20 1.40 19 -3 0 1.50 1.40 -19 3 0 0.70 1.30 3 19 0 0.40 1.90 19 -5 0 6.80 1.80 -19 5 0 6.00 1.60 5 19 0 7.00 2.20 -19 7 0 20.30 2.30 19 -7 0 19.70 2.40 7 19 0 18.10 2.50 -19 9 0 2.50 1.80 19 -9 0 2.80 1.80 9 19 0 3.90 2.30 11 19 0 0.30 2.20 -19 11 0 0.30 1.10 19 -11 0 3.50 2.00 -19 13 0 10.50 2.10 19 -13 0 19.70 2.70 13 19 0 17.40 2.90 -19 15 0 3.30 2.10 15 19 0 4.80 2.40 19 -15 0 4.70 2.20 -15 -19 0 2.10 2.10 17 19 0 24.60 3.50 19 -17 0 25.90 3.40 -17 -19 0 28.30 3.30 -19 17 0 29.20 3.50 -19 -19 0 4.30 2.40 19 19 0 6.30 3.00 -19 19 0 5.60 2.40 -18 20 0 41.40 4.40 -20 -18 0 35.40 4.00 20 18 0 42.80 4.50 -20 -16 0 54.49 5.00 20 16 0 61.49 5.40 -16 20 0 58.49 5.30 -14 20 0 49.40 4.40 -20 -14 0 38.30 3.90 20 14 0 46.10 4.30 20 12 0 -0.80 1.90 -12 20 0 0.70 2.10 -20 -12 0 1.20 1.70 -20 -10 0 2.30 1.30 20 10 0 3.50 2.20 -10 20 0 4.60 2.20 20 8 0 123.69 8.40 -8 20 0 117.29 8.50 -20 -6 0 206.88 13.40 -6 20 0 222.48 13.80 20 6 0 203.48 13.50 -4 20 0 309.87 18.40 20 4 0 282.97 18.10 -20 -4 0 271.67 17.90 20 2 0 10.80 2.20 -2 20 0 16.40 2.50 -20 -2 0 11.40 1.90 20 0 0 11.80 2.20 0 20 0 16.30 2.60 -20 0 0 15.60 2.10 2 20 0 13.50 2.20 20 -2 0 12.10 2.20 -20 2 0 13.40 2.10 4 20 0 282.37 18.50 20 -4 0 311.37 18.50 -20 4 0 283.27 18.30 6 20 0 213.58 14.10 20 -6 0 213.38 13.90 -20 6 0 227.08 14.00 20 -8 0 128.19 8.50 8 20 0 123.59 8.60 -20 8 0 124.69 8.40 10 20 0 2.50 2.40 20 -10 0 4.20 1.90 -20 10 0 4.30 1.60 20 -12 0 -3.00 2.00 12 20 0 0.50 2.30 -20 12 0 -0.40 0.90 -20 14 0 47.40 4.30 14 20 0 47.60 4.60 20 -14 0 43.20 4.30 -20 16 0 57.39 5.10 -16 -20 0 49.10 4.60 20 -16 0 45.30 4.60 16 20 0 48.00 4.80 18 20 0 39.60 4.50 20 -18 0 36.40 4.20 -20 18 0 50.19 4.50 -18 -20 0 39.00 4.20 20 20 0 30.70 4.10 -20 20 0 36.70 4.00 -20 -20 0 32.00 3.90 21 19 0 -1.90 2.50 -21 -19 0 -1.30 2.20 -19 21 0 4.50 2.50 -17 21 0 1.10 2.40 -21 -17 0 -1.90 2.10 21 17 0 -2.60 2.70 -21 -15 0 19.80 2.80 21 15 0 20.20 3.10 -15 21 0 19.20 3.10 21 13 0 25.60 3.20 -13 21 0 26.30 3.30 -21 -13 0 31.60 3.20 -21 -11 0 4.70 2.00 -11 21 0 7.30 2.30 21 11 0 5.80 2.10 -9 21 0 3.50 2.20 -21 -9 0 -1.00 0.80 21 9 0 2.40 1.90 -21 -7 0 6.50 1.60 -7 21 0 8.20 2.40 21 7 0 11.60 2.10 -5 21 0 0.60 1.60 21 5 0 1.40 1.70 -21 -5 0 1.10 1.60 21 3 0 12.20 2.10 -3 21 0 15.60 2.50 -21 -3 0 8.80 1.90 -3 21 0 17.10 2.60 21 1 0 3.40 1.90 -21 -1 0 7.00 1.70 -1 21 0 6.80 2.20 21 -1 0 3.10 1.70 1 21 0 7.80 2.30 -21 1 0 5.40 1.80 21 -3 0 10.40 2.00 3 21 0 14.20 2.60 -21 3 0 9.20 2.00 21 -5 0 0.30 1.80 5 21 0 0.20 2.20 -21 5 0 2.20 1.50 7 21 0 8.10 2.10 21 -7 0 15.00 2.40 21 -9 0 3.60 1.90 9 21 0 5.90 2.10 -21 9 0 3.70 1.70 21 -11 0 5.50 2.00 11 21 0 3.60 2.40 -21 11 0 -0.40 0.90 13 21 0 29.30 3.70 -21 13 0 27.90 3.20 21 -13 0 25.90 3.20 21 -15 0 16.80 2.90 15 21 0 22.90 3.30 -21 15 0 16.00 2.70 17 21 0 2.80 2.70 -21 17 0 -1.40 2.40 -17 -21 0 0.50 2.30 21 -17 0 5.90 2.50 19 21 0 -1.90 2.70 21 -19 0 2.30 2.40 -21 19 0 3.70 2.70 -19 -21 0 1.50 2.40 21 21 0 1.80 2.80 -21 -21 0 -1.00 2.40 -21 21 0 1.00 2.50 -22 -20 0 14.90 3.00 -20 22 0 14.50 3.10 22 20 0 9.70 3.20 22 18 0 17.30 3.30 -22 -18 0 14.90 2.90 -18 22 0 20.50 3.50 -16 22 0 9.80 2.80 22 16 0 4.50 2.60 -22 -16 0 3.40 2.50 -22 -14 0 8.50 2.30 22 14 0 9.00 2.60 -14 22 0 9.70 2.70 22 12 0 53.49 5.00 -12 22 0 61.09 5.40 -22 -12 0 54.79 5.00 22 10 0 216.98 13.40 -22 -10 0 186.48 13.00 -10 22 0 205.38 13.50 -8 22 0 53.89 4.60 22 8 0 51.99 4.60 22 6 0 2.40 1.80 -6 22 0 3.90 2.20 -22 -6 0 3.60 1.50 -22 -4 0 10.70 1.90 -4 22 0 13.60 2.60 -4 22 0 12.80 2.30 22 4 0 12.30 2.20 -22 -2 0 102.59 7.20 -2 22 0 105.99 7.60 22 2 0 101.39 7.20 0 22 0 203.38 13.00 -22 0 0 188.08 12.60 22 0 0 196.88 12.70 22 -2 0 106.29 7.30 -22 2 0 97.79 7.10 2 22 0 101.89 7.30 22 -4 0 9.60 2.10 -22 4 0 6.90 2.00 4 22 0 11.20 2.60 -22 6 0 5.00 1.90 6 22 0 7.80 2.50 22 -6 0 4.90 1.90 8 22 0 49.60 4.70 22 -8 0 54.09 4.80 -22 8 0 57.69 4.50 22 -10 0 189.48 12.80 10 22 0 201.98 13.20 22 -12 0 61.39 5.30 -22 12 0 50.49 4.60 12 22 0 52.09 5.10 22 -14 0 9.70 2.50 14 22 0 8.40 3.00 -22 14 0 8.90 2.30 22 -16 0 3.00 2.70 -22 16 0 5.60 2.60 16 22 0 0.30 2.70 22 -18 0 21.90 3.20 -22 18 0 15.10 3.10 18 22 0 14.60 3.40 -22 20 0 18.70 3.40 -20 -22 0 13.60 3.70 20 22 0 15.50 3.50 22 22 0 0.50 3.10 -23 -21 0 -2.10 2.80 23 21 0 1.60 3.00 23 19 0 0.60 2.80 -19 23 0 4.20 2.70 -23 -19 0 1.30 2.70 -17 23 0 3.00 2.50 23 17 0 2.50 2.80 -23 -17 0 1.60 2.30 -15 23 0 -0.10 2.40 -23 -15 0 -0.70 2.30 23 15 0 -0.60 2.30 23 13 0 -7.70 2.30 -23 -13 0 -6.20 2.00 -13 23 0 -4.60 2.20 -23 -11 0 4.00 2.00 -11 23 0 0.60 2.30 23 11 0 0.80 2.10 -9 23 0 19.70 3.10 23 9 0 19.70 2.80 -23 -9 0 19.20 2.50 -7 23 0 11.70 2.70 23 7 0 10.60 2.30 -5 23 0 5.20 2.40 -23 -5 0 6.50 1.80 23 5 0 4.60 2.20 -3 23 0 2.60 2.30 -23 -3 0 3.20 1.50 -3 23 0 -0.90 2.10 23 3 0 1.10 1.70 23 1 0 -0.50 1.80 -1 23 0 0.70 2.20 -23 -1 0 -3.30 1.50 23 -1 0 -0.60 1.90 -23 1 0 0.80 1.50 1 23 0 -1.20 2.20 3 23 0 4.90 2.40 -23 3 0 3.60 1.70 23 -3 0 3.90 2.00 -23 5 0 7.70 2.10 23 -5 0 6.40 2.10 5 23 0 6.70 2.60 23 -7 0 8.60 2.40 7 23 0 11.30 2.80 -23 7 0 6.90 2.10 23 -9 0 19.30 3.00 9 23 0 18.60 3.20 -23 11 0 0.00 1.00 23 -11 0 -0.80 2.20 11 23 0 -0.70 2.60 23 -13 0 -4.20 2.20 13 23 0 -7.80 2.50 -23 13 0 -2.80 2.10 15 23 0 0.60 2.80 -23 15 0 2.40 2.50 23 -15 0 2.90 2.70 23 -17 0 1.70 2.40 17 23 0 -2.40 2.80 -23 17 0 0.70 2.30 -23 19 0 4.40 2.60 19 23 0 0.50 2.90 23 -19 0 2.90 2.60 21 23 0 2.80 3.10 23 23 0 2.40 3.20 24 22 0 -3.10 3.00 24 20 0 6.70 3.20 -20 24 0 6.50 4.20 -24 -18 0 13.30 3.20 -18 24 0 10.50 3.10 24 18 0 6.90 3.00 24 16 0 17.30 3.20 -16 24 0 14.70 3.20 -24 -16 0 14.30 2.80 24 14 0 15.50 3.30 -24 -14 0 18.30 2.80 -14 24 0 24.50 3.40 -12 24 0 18.90 3.30 -24 -12 0 18.20 2.80 24 12 0 19.80 3.10 -24 -10 0 29.10 3.20 -10 24 0 21.60 3.50 24 10 0 28.20 3.30 24 8 0 116.29 7.60 -24 -8 0 79.29 7.10 -8 24 0 122.69 7.70 24 6 0 129.49 9.20 -6 24 0 140.99 9.70 24 4 0 82.89 6.20 -24 -4 0 75.99 5.90 -4 24 0 92.89 6.80 -4 24 0 76.89 6.10 24 2 0 -3.20 2.00 -2 24 0 1.80 2.40 -24 -2 0 -3.20 1.70 -24 0 0 49.80 4.30 24 0 0 48.70 4.30 0 24 0 46.40 4.60 24 -2 0 -3.10 1.60 2 24 0 -1.50 1.80 -24 2 0 -3.30 1.60 4 24 0 77.39 6.40 -24 4 0 73.19 5.90 24 -4 0 81.79 6.20 -24 6 0 133.09 9.20 24 -6 0 127.39 9.20 6 24 0 149.59 9.80 24 -8 0 124.19 9.10 8 24 0 136.09 9.50 10 24 0 22.50 3.60 24 -10 0 24.10 3.20 12 24 0 17.20 3.50 -24 12 0 19.40 2.80 24 -12 0 20.40 2.90 24 -14 0 19.80 3.10 -24 14 0 15.70 2.80 14 24 0 17.40 3.50 -24 16 0 19.60 3.10 24 -16 0 22.90 3.50 16 24 0 16.80 3.60 24 -18 0 9.60 3.20 -24 18 0 11.10 2.90 18 24 0 8.10 3.30 20 24 0 5.10 3.30 22 24 0 -1.00 3.60 24 24 0 4.80 3.50 25 23 0 2.30 3.30 25 21 0 -5.80 2.90 25 19 0 0.10 2.80 25 17 0 8.60 3.00 -25 -17 0 11.30 3.00 25 15 0 1.80 2.50 -15 25 0 0.40 3.10 -25 -15 0 1.60 2.20 -13 25 0 19.40 3.90 -25 -13 0 14.50 2.60 25 13 0 13.70 2.90 -25 -11 0 5.10 2.10 25 11 0 5.60 2.50 25 9 0 0.20 2.40 -25 -9 0 -2.90 2.00 25 7 0 -4.30 1.80 -25 -7 0 -3.10 1.20 -5 25 0 17.60 3.10 25 5 0 14.80 2.80 25 3 0 5.50 2.40 -25 -3 0 3.30 1.90 -3 25 0 14.30 2.90 -25 -1 0 1.50 1.90 -1 25 0 7.80 2.20 25 1 0 0.90 2.20 25 -1 0 2.10 2.20 1 25 0 9.50 2.30 -25 1 0 3.20 1.90 -25 3 0 6.30 2.00 3 25 0 15.40 2.90 25 -3 0 9.40 2.50 -25 5 0 11.30 2.20 25 -5 0 9.60 2.60 5 25 0 20.40 3.20 -25 7 0 -2.20 1.10 25 -7 0 -2.40 2.20 7 25 0 0.80 2.60 -25 9 0 -0.80 0.90 25 -9 0 0.10 2.30 9 25 0 2.80 2.20 25 -11 0 4.00 2.30 11 25 0 6.40 3.10 -25 11 0 10.50 2.50 25 -13 0 18.30 3.00 -25 13 0 16.80 2.80 13 25 0 15.20 3.50 -25 15 0 -3.30 2.10 15 25 0 2.20 3.00 25 -15 0 2.00 2.40 17 25 0 8.40 3.30 25 -17 0 12.60 3.00 25 -19 0 0.20 2.60 19 25 0 -2.80 3.10 21 25 0 1.40 3.20 23 25 0 -1.90 3.30 25 25 0 -4.90 3.40 26 24 0 2.10 3.40 26 22 0 2.20 3.20 26 20 0 5.10 3.10 26 18 0 18.70 3.50 26 16 0 -3.50 2.50 -26 -14 0 -0.60 2.20 26 14 0 1.40 2.80 26 12 0 4.30 2.50 -26 -12 0 2.90 2.10 26 10 0 29.40 3.70 -26 -10 0 33.90 3.50 26 8 0 45.90 4.40 -26 -8 0 37.80 3.80 26 6 0 6.10 2.50 -6 26 0 4.60 2.80 -26 -6 0 1.10 1.10 26 4 0 22.80 3.00 -4 26 0 25.70 3.60 -2 26 0 21.10 3.30 -26 -2 0 8.80 2.10 26 2 0 17.40 2.60 0 26 0 174.08 11.80 -26 0 0 172.68 11.30 26 0 0 166.78 11.40 26 -2 0 14.00 2.80 -26 2 0 20.00 2.70 2 26 0 20.80 3.40 4 26 0 29.30 3.70 -26 4 0 21.70 2.90 26 -4 0 21.30 3.10 -26 6 0 0.90 1.40 6 26 0 9.20 3.00 26 -6 0 5.90 2.50 26 -8 0 44.60 4.40 8 26 0 41.20 4.80 26 -10 0 40.00 3.90 10 26 0 39.40 4.60 -26 10 0 33.40 3.60 12 26 0 4.10 3.00 26 -12 0 4.10 2.50 -26 12 0 1.20 2.30 14 26 0 2.20 3.20 -26 14 0 -0.50 2.10 26 -14 0 0.10 2.40 16 26 0 0.50 3.10 26 -16 0 3.90 3.00 26 -18 0 17.70 3.40 18 26 0 22.60 4.10 26 -20 0 7.00 3.00 20 26 0 5.20 3.50 22 26 0 9.40 4.10 24 26 0 -3.90 3.40 26 26 0 4.10 3.80 27 25 0 -8.80 3.20 27 23 0 0.20 3.30 27 21 0 -2.70 3.40 27 19 0 -3.30 3.20 27 17 0 5.40 2.90 27 15 0 -2.20 2.80 -27 -13 0 -2.00 2.40 27 13 0 -3.50 2.40 27 11 0 1.20 2.60 -27 -11 0 0.90 2.00 27 9 0 4.60 2.30 -27 -9 0 2.50 2.20 -27 -7 0 4.70 2.00 27 7 0 9.50 2.80 -7 27 0 10.40 3.00 -5 27 0 6.50 3.00 27 5 0 8.70 2.70 -3 27 0 10.60 3.00 27 3 0 5.10 2.30 27 1 0 2.70 2.10 -1 27 0 11.00 3.10 -27 -1 0 0.20 1.30 -27 1 0 3.30 1.90 1 27 0 9.00 3.10 27 -1 0 5.70 2.20 -27 3 0 1.40 1.70 27 -3 0 4.50 2.20 3 27 0 8.00 2.90 27 -5 0 2.60 2.20 -27 5 0 -0.30 1.10 5 27 0 15.80 3.20 27 -7 0 8.20 2.50 7 27 0 11.30 3.10 9 27 0 5.00 3.10 27 -9 0 2.50 2.40 -27 9 0 1.70 1.70 -27 11 0 0.90 2.30 11 27 0 -0.70 3.00 27 -11 0 3.80 2.60 13 27 0 -7.00 3.00 27 -13 0 0.70 2.70 27 -15 0 0.50 2.50 15 27 0 -2.30 3.10 17 27 0 9.30 3.60 27 -17 0 11.50 3.50 27 -19 0 1.10 3.10 19 27 0 2.00 3.50 21 27 0 -4.00 3.20 23 27 0 1.00 3.60 25 27 0 1.40 3.70 27 27 0 2.50 4.00 28 24 0 0.30 3.50 28 22 0 -0.60 3.30 28 20 0 -0.20 3.10 28 18 0 -1.10 3.20 28 16 0 6.40 3.00 28 14 0 16.10 3.30 28 12 0 7.60 3.10 28 10 0 -2.20 2.60 -28 -10 0 -0.20 3.30 -28 -8 0 0.00 2.10 -8 28 0 -0.80 2.60 28 8 0 -0.80 2.50 -28 -6 0 3.50 1.90 -6 28 0 -0.20 2.70 28 6 0 7.80 2.70 -4 28 0 88.29 7.00 28 4 0 75.79 6.60 -2 28 0 32.70 3.90 28 2 0 35.10 3.80 0 28 0 75.19 6.40 28 0 0 65.49 5.70 28 -2 0 39.90 4.20 2 28 0 36.80 4.50 28 -4 0 84.99 6.60 4 28 0 75.59 6.90 6 28 0 3.50 2.40 28 -6 0 1.30 2.40 -28 6 0 -0.40 0.90 28 -8 0 1.60 2.20 -28 8 0 0.70 1.50 8 28 0 -1.70 2.20 28 -10 0 -0.80 2.10 10 28 0 -0.60 3.00 28 -12 0 9.40 2.80 12 28 0 11.10 3.60 28 -14 0 17.80 3.30 14 28 0 14.20 3.80 16 28 0 4.10 3.40 28 -16 0 5.50 2.90 28 -18 0 -0.40 3.00 18 28 0 -0.10 3.30 28 -20 0 -0.80 3.00 20 28 0 -1.60 3.40 22 28 0 -0.20 3.60 24 28 0 -2.40 3.70 26 28 0 1.50 3.90 29 21 0 -4.70 3.10 29 19 0 0.70 3.20 29 17 0 -0.10 3.30 29 15 0 -0.70 2.70 29 13 0 7.80 3.20 29 11 0 6.80 2.80 -9 29 0 -1.10 2.80 29 9 0 1.40 2.40 29 7 0 2.40 2.70 -7 29 0 -0.40 2.80 -29 -5 0 -3.10 2.90 29 5 0 1.60 2.50 -5 29 0 1.50 2.80 -3 29 0 3.30 2.90 -29 -3 0 -1.10 1.20 29 3 0 5.20 2.60 -1 29 0 4.50 2.40 -29 -1 0 0.00 0.90 29 1 0 5.70 2.30 29 -1 0 6.00 2.60 1 29 0 6.40 3.10 3 29 0 6.60 3.10 29 -3 0 8.30 2.60 5 29 0 2.00 2.40 29 -5 0 0.70 2.20 7 29 0 1.90 3.10 29 -7 0 -0.50 2.50 29 -9 0 0.20 2.60 9 29 0 2.20 3.30 29 -11 0 18.90 3.40 11 29 0 13.60 3.80 29 -13 0 6.60 3.00 13 29 0 6.10 3.60 15 29 0 -0.90 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23 -3 47.00 4.60 23 -14 -3 42.80 4.20 23 -14 3 41.40 4.30 -23 14 3 36.60 3.80 14 23 3 38.60 4.60 23 -16 -3 0.70 2.10 -23 16 -3 0.50 2.40 16 23 -3 0.30 2.70 23 -16 3 -0.30 2.60 16 23 3 3.00 3.00 -23 16 3 0.80 1.40 18 23 -3 20.90 3.60 -23 18 -3 23.20 3.50 18 23 3 22.40 3.80 23 -18 3 18.60 3.60 -23 18 3 20.40 3.30 20 23 -3 0.60 2.90 -23 20 -3 -4.50 2.50 20 23 3 -3.20 3.10 23 -20 3 0.20 2.80 22 23 -3 0.60 2.90 22 23 3 0.60 3.20 24 23 -3 5.00 3.30 24 23 3 2.90 3.30 24 21 -3 8.00 3.10 24 21 3 -2.20 3.10 24 19 -3 2.60 2.80 24 19 3 2.00 3.00 -24 -17 -3 9.80 2.70 24 17 -3 8.00 3.00 -17 24 3 9.60 3.10 -24 -17 3 7.50 2.40 24 17 3 11.20 3.10 -24 -15 -3 10.20 2.60 24 15 -3 10.30 2.60 24 15 3 14.20 3.10 -15 24 3 9.00 2.80 -24 -15 3 9.70 2.50 24 13 -3 7.20 2.60 -24 -13 -3 6.80 2.30 -24 -13 3 6.30 2.10 24 13 3 14.90 3.00 -13 24 3 12.60 2.80 24 11 -3 26.20 3.40 -24 -11 -3 26.30 3.20 24 11 3 29.00 3.60 -11 24 3 30.40 3.70 -24 -9 -3 24.10 3.00 24 9 -3 23.90 3.10 -9 24 3 25.90 3.30 -24 -9 3 22.20 2.80 -9 24 3 26.50 3.50 24 9 3 25.00 3.30 -24 -7 -3 25.00 2.90 24 7 -3 22.20 2.70 -24 -7 3 22.40 2.70 -7 24 3 26.50 3.30 -7 24 3 21.80 3.30 24 7 3 26.00 3.20 24 5 -3 29.10 3.00 -24 -5 -3 28.30 3.20 -5 24 3 16.90 3.30 -24 -5 3 24.80 2.70 24 5 3 33.90 3.50 -5 24 3 24.40 3.40 24 3 -3 17.30 2.30 -24 -3 -3 15.70 2.40 24 3 3 13.90 2.60 -24 -3 3 13.60 2.00 -3 24 3 10.10 2.70 -24 -1 -3 8.30 2.10 24 1 -3 7.90 2.00 -1 24 -3 7.00 2.20 -1 24 3 6.30 2.60 -24 -1 3 8.80 1.80 24 1 3 4.20 2.40 24 -1 -3 9.10 2.00 -24 1 -3 5.70 2.20 1 24 -3 6.00 2.60 24 -1 3 12.10 2.70 -24 1 3 8.60 1.80 1 24 3 7.40 2.60 24 -3 -3 18.50 2.30 3 24 -3 9.20 2.90 -24 3 -3 12.10 2.60 3 24 3 9.10 2.80 24 -3 3 8.80 2.70 -24 3 3 15.50 2.10 5 24 -3 20.40 3.10 24 -5 -3 27.10 2.90 -24 5 -3 28.00 3.10 5 24 3 24.50 3.60 -24 5 3 30.50 2.80 24 -5 3 24.00 3.40 -24 7 -3 21.80 3.00 24 -7 -3 28.50 2.90 7 24 -3 20.60 3.50 -24 7 3 24.60 2.70 7 24 3 22.50 3.50 24 -7 3 20.30 3.40 24 -9 -3 23.00 2.90 -24 9 -3 22.00 3.10 9 24 -3 27.90 3.70 9 24 3 29.20 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22 -0.90 1.90 -5 -5 22 3.10 1.50 5 5 22 1.60 2.00 -5 5 22 3.90 1.40 4 -6 -22 217.38 13.50 6 4 -22 207.78 13.40 4 -6 22 215.48 13.90 -4 6 22 211.78 13.50 6 4 22 201.38 13.90 -6 -4 22 217.68 13.40 6 2 -22 116.39 7.60 2 -6 -22 119.59 7.70 -2 6 22 112.99 7.80 -6 -2 22 114.79 7.50 2 -6 22 102.79 7.90 6 2 22 113.09 8.10 0 -6 -22 3.50 1.80 6 0 -22 3.80 1.40 -6 0 22 5.90 1.40 0 6 22 3.30 1.90 6 0 22 -0.90 2.20 0 -6 22 1.30 1.80 2 6 -22 98.09 7.40 6 -2 -22 112.39 7.20 6 -2 22 105.09 7.80 -2 -6 22 104.59 7.40 -6 2 22 114.89 7.20 2 6 22 115.29 7.70 4 6 -22 211.68 13.60 6 -4 -22 220.08 13.40 6 -4 22 214.08 14.00 -4 -6 22 211.58 13.60 -6 4 22 209.18 13.40 4 6 22 213.28 14.00 6 -6 -22 0.30 1.20 6 6 -22 -5.30 1.30 -6 6 22 -0.90 1.20 -6 -6 22 0.10 1.30 6 6 22 -2.20 1.90 6 -6 22 -5.10 1.90 7 5 -22 -3.60 1.30 5 -7 -22 -0.80 1.20 5 -7 22 -0.90 2.00 -5 7 22 1.20 1.50 7 5 22 -2.60 1.90 7 3 -22 1.70 1.30 3 -7 -22 3.90 1.50 -7 -3 22 1.70 1.20 -3 7 22 2.50 1.60 7 3 22 2.90 2.10 3 -7 22 2.20 2.00 7 1 -22 6.70 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14 -19 23 -5.40 3.20 19 12 23 -1.50 3.20 12 -19 23 0.20 3.10 -12 19 23 -0.50 2.00 10 -19 23 1.60 3.10 -10 19 23 4.90 2.30 19 10 23 8.60 3.50 8 -19 23 6.70 3.10 -8 19 23 11.50 2.70 19 8 23 11.10 3.50 6 -19 23 11.60 3.20 -6 19 23 14.50 2.70 19 6 23 12.20 3.50 19 4 23 0.40 3.10 -4 19 23 9.90 2.70 19 2 23 2.40 2.40 -2 19 23 6.80 2.50 19 0 23 6.50 3.30 0 19 23 8.40 2.90 19 -2 23 3.50 3.20 2 19 23 7.10 3.10 19 -4 23 16.90 3.70 4 19 23 10.70 3.40 6 19 23 5.20 3.00 19 -6 23 5.90 3.40 19 -8 23 12.40 3.70 8 19 23 7.40 3.30 10 19 23 6.60 3.40 19 -10 23 9.00 3.60 12 19 23 -2.60 2.30 19 -12 23 0.50 3.40 14 19 23 -4.50 3.10 19 -14 23 1.20 3.50 16 19 23 6.40 3.70 19 -16 23 9.00 3.90 18 19 23 1.90 3.70 19 -18 23 3.70 3.70 20 19 23 4.50 3.90 19 -20 23 9.90 4.10 20 17 23 1.10 2.90 -17 20 23 4.00 1.80 17 -20 23 4.00 3.80 15 -20 23 7.40 3.80 20 15 23 7.60 3.80 -15 20 23 6.80 2.20 20 13 23 0.80 3.40 13 -20 23 4.80 3.40 -13 20 23 -1.00 2.00 -11 20 23 17.80 2.70 11 -20 23 18.10 3.80 20 11 23 10.60 4.00 9 -20 23 22.60 4.00 20 9 23 18.60 4.20 -9 20 23 23.40 3.10 -7 20 23 17.70 3.00 7 -20 23 15.40 3.60 20 7 23 18.20 4.00 20 5 23 15.60 3.30 -5 20 23 18.60 3.10 20 3 23 10.70 3.60 -3 20 23 8.60 2.90 -1 20 23 4.60 2.60 20 1 23 8.30 2.90 20 -1 23 6.50 3.40 1 20 23 8.80 2.90 20 -3 23 10.70 3.70 3 20 23 5.90 2.90 5 20 23 19.10 3.60 20 -5 23 18.80 4.00 20 -7 23 20.10 4.00 7 20 23 9.90 3.40 20 -9 23 28.80 4.00 9 20 23 20.20 4.00 20 -11 23 18.00 4.10 11 20 23 13.10 3.80 20 -13 23 0.60 3.60 13 20 23 0.70 3.30 20 -15 23 5.30 3.80 15 20 23 12.80 3.90 20 -17 23 7.60 4.10 17 20 23 2.00 3.70 19 20 23 4.50 3.80 20 -19 23 12.10 4.20 20 -21 23 5.70 4.30 21 20 23 0.70 3.90 21 18 23 2.60 3.80 -18 21 23 0.60 2.10 18 -21 23 -0.20 4.00 21 16 23 6.10 3.90 16 -21 23 5.20 3.90 -16 21 23 -0.50 1.90 -14 21 23 8.10 2.30 14 -21 23 10.40 3.70 21 14 23 1.50 3.60 21 12 23 6.70 3.70 -12 21 23 7.90 2.50 12 -21 23 11.70 3.70 21 10 23 0.90 3.40 10 -21 23 2.40 3.10 -10 21 23 -1.80 2.10 21 8 23 3.30 3.40 -8 21 23 1.40 2.40 8 -21 23 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4.00 23 -6 23 11.10 4.00 6 23 23 3.40 3.20 23 -8 23 12.90 3.50 8 23 23 12.60 3.70 10 23 23 4.90 3.50 23 -10 23 3.20 3.80 12 23 23 3.00 3.60 23 -12 23 -3.80 3.50 23 -14 23 0.20 3.80 14 23 23 -4.60 3.50 16 23 23 -4.20 3.60 23 -16 23 2.90 3.90 18 23 23 5.50 4.10 23 -18 23 10.10 4.50 24 17 23 5.90 4.10 -17 24 23 5.20 2.40 17 -24 23 5.90 4.00 24 15 23 3.00 4.00 15 -24 23 5.20 3.70 -15 24 23 7.90 2.60 -13 24 23 -1.40 2.40 13 -24 23 -0.60 3.60 24 13 23 -4.90 3.60 24 11 23 8.90 4.00 -11 24 23 10.90 3.00 24 9 23 21.80 4.40 -9 24 23 13.90 3.10 -7 24 23 13.00 3.20 24 7 23 13.20 4.10 24 5 23 9.10 4.00 -5 24 23 11.60 2.90 -3 24 23 10.50 3.00 24 3 23 2.00 2.90 24 1 23 6.80 3.90 -1 24 23 11.10 3.20 24 -1 23 9.60 3.90 1 24 23 6.80 3.10 24 -3 23 8.70 3.80 3 24 23 4.70 3.20 24 -5 23 19.70 4.20 5 24 23 11.80 3.60 24 -7 23 16.40 4.30 7 24 23 12.90 3.70 24 -9 23 12.10 4.30 9 24 23 21.00 4.20 11 24 23 12.40 4.00 24 -11 23 11.10 4.20 13 24 23 -3.40 3.50 24 -13 23 0.80 3.80 24 -15 23 -0.50 4.00 15 24 23 5.90 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23 8.30 3.80 -1 26 23 2.00 2.90 26 -1 23 7.40 3.90 1 26 23 5.40 3.20 3 26 23 2.70 3.60 26 -3 23 1.90 3.70 5 26 23 12.10 3.60 26 -5 23 13.70 4.20 7 26 23 1.30 3.50 26 -7 23 3.00 3.90 9 26 23 1.80 3.60 26 -9 23 5.00 4.00 26 -11 23 16.40 4.60 11 26 23 3.90 3.70 13 26 23 1.20 3.90 26 -13 23 -4.50 3.90 26 -15 23 0.60 4.00 -12 27 23 -3.40 2.80 27 12 23 0.80 3.20 27 10 23 -4.40 3.80 -10 27 23 0.00 3.00 -8 27 23 17.70 3.30 27 8 23 12.40 4.30 -6 27 23 9.30 3.50 27 6 23 2.30 3.20 27 4 23 5.30 3.90 -4 27 23 3.60 3.20 27 2 23 10.80 3.50 -2 27 23 11.20 3.30 27 0 23 -3.80 3.60 0 27 23 6.00 3.20 2 27 23 8.70 3.40 27 -2 23 6.00 4.00 27 -4 23 2.20 3.90 4 27 23 -1.70 3.60 27 -6 23 5.90 3.40 6 27 23 4.00 3.50 27 -8 23 17.10 4.70 8 27 23 10.40 4.00 10 27 23 1.60 3.70 27 -10 23 -0.70 3.90 27 -12 23 -2.30 3.90 12 27 23 -1.20 6.30 -11 28 23 -2.10 2.90 28 11 23 -2.50 3.70 -9 28 23 1.70 3.00 28 9 23 7.70 4.20 28 7 23 7.10 4.10 -7 28 23 6.60 3.50 28 5 23 10.10 3.50 -5 28 23 8.10 3.50 28 3 23 1.20 3.80 -3 28 23 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1.80 3 1 24 0.50 2.10 -3 -1 24 3.50 1.70 3 -1 -24 2.80 1.70 3 -1 24 4.20 2.00 1 3 24 3.70 2.10 -1 -3 24 1.30 1.60 -3 1 24 4.00 1.70 3 -3 -24 1.20 1.50 -3 3 24 -1.70 1.50 -3 -3 24 1.40 1.60 3 -3 24 0.50 1.90 3 3 24 1.20 2.20 4 2 -24 334.47 20.50 4 2 24 328.17 20.90 -4 -2 24 314.47 20.50 2 -4 24 322.37 20.70 -2 4 24 342.57 20.60 4 0 -24 212.48 14.00 0 4 24 222.88 14.20 -4 0 24 219.38 13.90 4 0 24 222.18 14.30 0 -4 24 219.88 14.20 4 -2 -24 320.47 20.50 4 -2 24 336.67 20.90 -4 2 24 330.87 20.50 2 4 24 331.37 20.80 -2 -4 24 324.47 20.60 4 -4 -24 92.89 6.30 -4 -4 24 96.09 6.30 -4 4 24 82.39 6.30 4 4 24 92.99 6.80 4 -4 24 82.39 6.70 5 3 -24 -2.20 1.50 5 3 24 1.50 2.00 -3 5 24 0.00 1.60 -5 -3 24 -0.60 1.50 3 -5 24 -1.90 2.10 5 1 -24 1.80 1.40 1 -5 24 4.20 2.10 -5 -1 24 3.20 1.50 5 1 24 7.00 2.40 -1 5 24 2.00 1.80 5 -1 -24 3.00 1.50 5 -1 24 3.10 2.10 1 5 24 3.80 2.00 -5 1 24 3.70 1.50 -1 -5 24 3.20 1.70 5 -3 -24 1.00 1.50 5 -3 24 -0.60 2.30 -3 -5 24 1.30 1.70 -5 3 24 -0.90 1.40 3 5 24 -2.20 1.80 5 -5 -24 0.10 1.40 5 5 24 -1.50 2.00 -5 5 24 0.80 1.50 -5 -5 24 0.30 1.60 5 -5 24 1.20 2.10 6 4 -24 126.39 8.20 -6 -4 24 112.69 8.10 -4 6 24 127.39 8.30 4 -6 24 124.69 8.90 6 4 24 123.89 8.70 6 2 -24 144.49 9.70 -2 6 24 149.49 9.90 2 -6 24 146.49 10.20 -6 -2 24 150.28 9.60 6 2 24 158.68 10.30 6 0 -24 6.40 1.60 0 6 24 7.30 2.10 6 0 24 7.80 2.70 -6 0 24 7.80 1.60 0 -6 24 3.20 2.10 6 -2 -24 148.79 9.80 -2 -6 24 144.89 10.10 6 -2 24 149.59 10.40 -6 2 24 154.18 9.70 2 6 24 156.08 10.30 6 -4 -24 118.99 8.30 -6 4 24 129.69 8.30 6 -4 24 130.59 9.00 -4 -6 24 127.59 8.50 4 6 24 126.09 8.90 6 -6 -24 338.87 21.70 -6 -6 24 344.17 21.80 6 6 24 347.27 22.30 -6 6 24 361.06 21.70 6 -6 24 360.86 22.30 7 5 -24 1.50 1.50 7 5 24 1.10 2.50 5 -7 24 3.50 2.20 -5 7 24 0.70 1.60 7 3 -24 1.60 1.40 3 -7 24 3.10 2.30 7 3 24 -0.60 2.10 -7 -3 24 2.00 1.30 -3 7 24 5.00 1.80 7 1 -24 -1.20 1.30 7 1 24 -2.60 2.00 -1 7 24 1.90 1.80 1 -7 24 -2.90 1.70 -7 -1 24 0.30 1.20 7 -1 -24 -1.30 1.20 -7 1 24 -0.90 1.20 1 7 24 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2.80 9 -5 28 8.60 3.30 7 9 28 3.80 2.70 -9 7 28 2.70 1.40 9 -7 28 3.20 2.80 9 9 28 0.50 2.70 -9 9 28 1.80 1.50 9 -9 28 0.00 2.80 -8 10 28 70.99 5.30 8 -10 28 76.59 6.70 10 8 28 68.49 6.60 6 -10 28 37.90 4.40 10 6 28 33.50 4.40 -6 10 28 34.40 3.40 -4 10 28 67.39 5.20 10 4 28 56.79 5.90 4 -10 28 65.99 6.20 10 2 28 165.38 11.60 2 -10 28 162.78 11.40 -2 10 28 160.78 11.00 10 0 28 51.79 5.50 0 -10 28 66.49 5.60 0 10 28 55.19 5.00 10 -2 28 155.38 11.60 -2 -10 28 167.28 11.30 2 10 28 170.78 11.30 4 10 28 63.69 6.00 10 -4 28 61.39 6.00 -10 4 28 64.49 4.20 10 -6 28 33.80 4.50 6 10 28 33.60 4.20 -10 6 28 37.50 2.80 8 10 28 66.99 6.50 10 -8 28 78.79 6.90 -10 8 28 71.99 5.00 10 10 28 198.38 13.10 10 -10 28 176.58 13.10 -10 10 28 185.38 11.80 9 -11 28 11.80 3.30 11 9 28 3.60 3.10 -9 11 28 4.20 1.70 -7 11 28 2.20 1.90 7 -11 28 1.80 2.70 11 7 28 -0.80 3.20 11 5 28 1.30 2.90 5 -11 28 1.10 2.60 -5 11 28 6.40 2.10 -3 11 28 2.80 2.10 11 3 28 0.90 2.90 3 -11 28 0.50 2.40 11 1 -28 0.80 1.60 -1 11 28 2.30 2.20 11 1 28 -4.50 2.60 1 -11 28 4.90 2.70 11 -1 -28 -1.40 1.30 -1 -11 28 3.30 2.40 11 -1 28 2.30 2.80 1 11 28 3.30 2.50 11 -3 -28 -0.50 1.30 -3 -11 28 1.70 2.20 11 -3 28 -2.40 2.80 3 11 28 4.70 2.70 11 -5 28 -3.20 2.80 5 11 28 0.50 2.50 -11 7 28 -0.70 0.70 7 11 28 2.60 2.70 11 -7 28 1.30 3.00 9 11 28 7.80 3.00 -11 9 28 6.20 1.20 11 -9 28 4.00 3.10 -11 11 28 0.40 1.30 11 -11 28 -0.50 3.10 11 11 28 -2.40 2.90 12 10 28 26.00 4.20 -10 12 28 26.20 2.60 10 -12 28 24.10 4.30 -8 12 28 47.10 4.10 8 -12 28 52.19 5.30 12 8 28 38.60 5.10 6 -12 28 101.89 8.00 12 6 28 100.59 8.20 -6 12 28 96.89 7.20 -4 12 28 163.78 10.70 12 4 28 134.39 11.30 4 -12 28 170.58 11.40 12 2 -28 115.39 7.50 12 2 28 107.29 8.90 -2 12 28 112.89 8.20 2 -12 28 112.79 8.50 12 0 -28 20.30 2.00 0 -12 28 15.80 3.20 0 12 28 15.70 3.10 12 0 28 15.70 3.60 12 -2 -28 98.89 6.70 12 -2 28 110.69 8.40 -2 -12 28 104.79 7.80 2 12 28 100.69 7.70 12 -4 -28 138.79 9.20 12 -4 28 158.38 10.80 4 12 28 142.29 10.50 12 -6 -28 106.59 7.30 12 -6 28 95.49 8.40 6 12 28 110.49 8.60 12 -8 28 44.40 5.20 8 12 28 50.59 5.40 12 -10 28 22.50 4.10 10 12 28 30.50 4.30 -12 12 28 75.49 5.10 12 12 28 65.89 6.80 12 -12 28 89.79 7.30 -11 13 28 1.40 1.50 11 -13 28 3.90 3.20 13 11 28 0.30 3.20 -9 13 28 7.80 2.00 13 9 28 8.40 3.30 9 -13 28 6.80 3.30 13 7 28 -2.00 2.80 -7 13 28 0.80 1.90 7 -13 28 3.30 2.90 13 5 28 -0.10 3.00 -5 13 28 0.10 2.00 5 -13 28 1.90 2.70 -3 13 28 2.80 2.30 13 3 28 0.40 3.00 3 -13 28 4.90 2.70 1 -13 28 5.50 2.80 -1 13 28 2.50 2.50 13 1 28 1.50 2.90 1 13 28 2.70 2.40 -1 -13 28 1.50 2.50 13 -1 28 1.30 2.90 13 -3 28 2.70 3.10 3 13 28 5.10 2.80 13 -5 28 0.80 3.00 5 13 28 1.20 2.90 13 -7 28 2.70 3.10 7 13 28 2.20 2.80 9 13 28 6.20 3.20 13 -9 28 14.40 3.60 11 13 28 2.30 3.50 13 -11 28 -2.10 3.10 13 13 28 1.00 3.30 13 -13 28 3.30 3.60 14 12 28 21.70 4.20 -12 14 28 21.50 2.30 12 -14 28 24.30 4.30 10 -14 28 22.00 4.00 14 10 28 14.30 3.80 -10 14 28 19.80 2.50 14 8 28 98.79 8.50 -8 14 28 102.39 7.30 8 -14 28 100.89 8.30 6 -14 28 9.40 3.20 14 6 28 4.80 3.20 -6 14 28 4.80 2.30 4 -14 28 46.40 5.10 -4 14 28 46.00 4.50 14 4 28 47.00 5.30 14 2 28 105.69 8.00 -2 14 28 81.59 7.10 2 -14 28 93.79 7.70 14 0 28 85.19 7.70 0 14 28 90.89 7.20 0 -14 28 89.39 7.30 2 14 28 97.99 7.40 14 -2 28 85.89 7.90 4 14 28 42.90 4.60 14 -4 28 42.50 5.10 6 14 28 6.70 2.90 14 -6 28 3.50 3.20 14 -8 28 99.49 8.10 8 14 28 86.99 7.80 10 14 28 20.40 3.90 14 -10 28 18.40 4.00 14 -12 28 21.10 4.20 12 14 28 20.00 4.00 14 -14 28 8.70 3.70 14 14 28 7.10 3.60 13 -15 28 1.50 3.40 15 13 28 -1.70 3.30 11 -15 28 -1.30 3.00 15 11 28 3.90 3.30 -11 15 28 2.30 1.80 9 -15 28 1.50 2.90 -9 15 28 -0.50 1.90 15 9 28 -1.50 3.10 15 7 28 -2.50 3.00 -7 15 28 0.20 2.20 7 -15 28 -5.70 3.20 15 5 28 1.60 3.10 -5 15 28 3.50 2.40 5 -15 28 9.00 3.00 3 -15 28 3.40 2.70 15 3 28 1.60 3.10 -3 15 28 -1.10 2.40 -1 15 28 -6.40 2.40 1 -15 28 -3.60 2.30 15 1 28 -1.30 3.00 1 15 28 -2.70 2.60 15 -1 28 -1.10 3.00 3 15 28 -3.10 2.40 15 -3 28 -1.90 3.00 5 15 28 4.30 2.80 15 -5 28 6.10 3.30 7 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33 24 -5.87 7.19 20 21 25 3.00 7.53 19 22 25 -2.10 3.90 21 22 25 6.71 14.14 18 23 25 1.56 -1.85 20 23 25 -3.37 -6.37 22 23 25 3.65 2.96 17 24 25 7.19 1.82 19 24 25 -0.77 -5.64 21 24 25 1.42 0.52 16 25 25 -7.02 0.19 18 25 25 -4.02 3.43 20 25 25 -4.44 -2.72 13 26 25 1.50 -2.02 15 26 25 -2.40 0.22 17 26 25 -2.09 -12.41 19 26 25 -1.58 0.27 10 27 25 -4.82 -3.81 12 27 25 -0.10 -5.76 14 27 25 -5.78 2.66 16 27 25 -2.45 -0.40 18 27 25 -3.89 2.69 7 28 25 15.04 7.78 9 28 25 3.84 16.73 11 28 25 -4.94 -2.01 13 28 25 -7.23 -5.37 15 28 25 0.64 -1.29 17 28 25 -2.38 3.14 0 29 25 -6.14 6.63 2 29 25 8.42 -10.84 4 29 25 -3.27 -8.31 6 29 25 -4.48 -0.31 8 29 25 -1.48 -6.87 10 29 25 -3.36 -8.20 12 29 25 -6.21 -2.31 14 29 25 -5.27 8.94 1 30 25 -3.92 -0.64 3 30 25 -6.29 -2.57 5 30 25 -4.43 -0.88 7 30 25 5.42 7.52 9 30 25 -2.63 2.53 11 30 25 -6.09 -6.78 13 30 25 -2.40 -0.39 0 31 25 -0.22 1.64 2 31 25 1.42 -0.91 4 31 25 -2.24 -1.60 6 31 25 0.44 -6.17 8 31 25 1.10 -0.02 10 31 25 -0.32 -0.66 1 32 25 -0.47 5.65 3 32 25 3.13 -2.73 5 32 25 -2.21 6.87 7 32 25 8.93 5.77 19 21 26 7.17 8.65 21 21 26 8.15 -8.23 18 22 26 -0.60 4.76 20 22 26 -2.12 -4.55 17 23 26 -4.02 4.01 19 23 26 -3.80 10.12 21 23 26 -3.26 6.30 16 24 26 12.60 -19.51 18 24 26 -0.11 -3.22 20 24 26 2.66 0.61 13 25 26 8.67 4.35 15 25 26 2.75 6.93 17 25 26 0.16 2.89 19 25 26 3.17 2.39 10 26 26 -10.46 9.16 12 26 26 -0.38 -4.71 14 26 26 3.06 6.33 16 26 26 -3.08 -6.96 18 26 26 -3.19 -1.67 7 27 26 4.27 5.94 9 27 26 3.77 12.95 11 27 26 -2.23 6.05 13 27 26 -1.19 1.98 15 27 26 1.37 4.77 17 27 26 -1.56 2.44 0 28 26 -1.33 1.42 2 28 26 2.15 2.23 4 28 26 -4.90 11.27 6 28 26 -16.24 -6.16 8 28 26 -3.86 6.93 10 28 26 -10.77 -3.38 12 28 26 -4.35 4.16 14 28 26 -1.78 -3.60 1 29 26 0.31 4.52 3 29 26 -3.22 -12.14 5 29 26 -2.60 8.65 7 29 26 6.86 -4.80 9 29 26 -3.22 11.02 11 29 26 -0.58 2.18 13 29 26 -5.26 4.33 0 30 26 -0.66 -9.42 2 30 26 -2.25 10.79 4 30 26 -14.95 1.26 6 30 26 -13.59 -5.48 8 30 26 -0.33 -1.55 10 30 26 -1.32 1.23 1 31 26 -1.36 2.34 3 31 26 3.91 4.99 5 31 26 1.34 -4.99 7 31 26 3.05 -5.83 0 32 26 -0.54 -7.96 2 32 26 5.46 -0.62 19 20 27 3.03 -2.55 18 21 27 -3.74 -1.12 20 21 27 2.77 -2.65 15 22 27 1.43 -9.55 17 22 27 -3.45 -11.07 19 22 27 -7.25 -3.16 21 22 27 -5.25 -2.73 14 23 27 -14.17 -1.53 16 23 27 0.24 2.77 18 23 27 0.98 -0.30 20 23 27 3.46 1.96 13 24 27 1.33 -1.05 15 24 27 6.81 15.84 17 24 27 -8.07 3.20 19 24 27 -0.16 4.79 10 25 27 -6.62 -12.77 12 25 27 6.66 -10.92 14 25 27 1.90 -7.42 16 25 27 3.04 -2.88 18 25 27 1.61 -0.44 7 26 27 4.92 5.56 9 26 27 -8.21 1.19 11 26 27 8.32 2.13 13 26 27 -4.10 -1.52 15 26 27 12.01 2.67 17 26 27 -1.18 -3.50 0 27 27 3.70 5.52 2 27 27 0.77 -6.38 4 27 27 -7.11 -3.29 6 27 27 11.55 1.54 8 27 27 -0.47 1.00 10 27 27 -1.82 3.49 12 27 27 3.13 -3.07 14 27 27 5.65 4.20 1 28 27 6.29 -2.20 3 28 27 -18.96 4.54 5 28 27 0.93 11.16 7 28 27 -8.82 12.88 9 28 27 -0.95 10.32 11 28 27 -11.06 5.04 13 28 27 0.54 -2.32 0 29 27 2.21 2.71 2 29 27 -9.31 -0.82 4 29 27 0.07 11.81 6 29 27 -0.35 4.99 8 29 27 0.74 7.44 10 29 27 -1.41 5.10 1 30 27 5.69 -2.01 3 30 27 -3.09 -4.20 5 30 27 -2.98 -2.28 7 30 27 2.19 -1.13 0 31 27 1.16 2.19 2 31 27 -7.00 -1.42 4 31 27 0.95 1.12 18 18 28 14.11 4.57 17 19 28 -0.21 4.53 16 20 28 7.83 -4.03 18 20 28 5.41 -7.54 20 20 28 -2.54 -0.05 15 21 28 -2.79 -1.05 17 21 28 1.89 -2.15 19 21 28 5.55 0.43 14 22 28 3.35 1.80 16 22 28 3.60 -13.21 18 22 28 1.70 -5.63 20 22 28 -7.18 -2.40 13 23 28 3.92 1.48 15 23 28 8.19 0.66 17 23 28 3.15 -3.08 19 23 28 0.42 -2.42 10 24 28 -10.00 -0.49 12 24 28 2.83 -12.49 14 24 28 11.20 0.60 16 24 28 -1.08 -1.31 18 24 28 0.12 -4.26 7 25 28 7.17 4.26 9 25 28 13.92 1.93 11 25 28 9.58 5.03 13 25 28 0.34 -4.37 15 25 28 -0.31 -0.50 17 25 28 -4.96 1.46 0 26 28 18.57 0.37 2 26 28 5.02 1.62 4 26 28 1.78 -3.22 6 26 28 8.17 14.49 8 26 28 4.25 5.84 10 26 28 8.84 3.00 12 26 28 3.55 5.99 14 26 28 8.35 -5.03 1 27 28 -10.77 -3.57 3 27 28 -0.43 1.32 5 27 28 -3.95 3.71 7 27 28 7.79 9.42 9 27 28 9.36 6.63 11 27 28 4.66 -1.90 13 27 28 0.09 0.97 0 28 28 7.66 -0.16 2 28 28 -3.26 2.31 4 28 28 1.69 -13.95 6 28 28 -14.94 4.18 8 28 28 6.58 2.73 10 28 28 -0.58 3.88 1 29 28 8.47 -2.60 3 29 28 -5.41 -7.71 5 29 28 0.23 1.63 7 29 28 -5.03 -2.77 9 29 28 5.78 2.72 0 30 28 -12.19 -1.70 2 30 28 -6.00 -12.46 4 30 28 0.13 -4.13 17 18 29 -5.57 -1.69 16 19 29 -3.14 -7.20 18 19 29 -0.78 -2.61 13 20 29 1.75 -6.47 15 20 29 2.96 1.62 17 20 29 6.01 -0.07 19 20 29 11.78 -7.95 14 21 29 -1.50 6.06 16 21 29 5.09 -0.67 18 21 29 5.03 -2.67 20 21 29 0.86 -3.19 11 22 29 -8.12 4.54 13 22 29 1.01 -7.97 15 22 29 2.88 0.89 17 22 29 10.91 0.40 19 22 29 4.65 -4.85 10 23 29 -9.72 0.26 12 23 29 3.47 -5.37 14 23 29 -7.31 -4.92 16 23 29 -2.42 -5.57 18 23 29 -3.50 3.57 7 24 29 7.99 -1.75 9 24 29 6.92 13.55 11 24 29 10.89 -3.77 13 24 29 3.89 4.98 15 24 29 6.27 -0.01 0 25 29 2.65 -2.40 2 25 29 -8.59 4.71 4 25 29 -5.27 2.69 6 25 29 -17.19 -0.72 8 25 29 -10.11 5.25 10 25 29 -8.26 4.34 12 25 29 1.77 -1.16 14 25 29 -0.13 -3.22 1 26 29 -5.07 -7.61 3 26 29 3.37 -12.04 5 26 29 -2.64 -14.91 7 26 29 -3.71 -4.27 9 26 29 0.02 7.35 11 26 29 -0.08 9.80 13 26 29 -2.07 7.06 0 27 29 -1.25 0.31 2 27 29 -0.50 -6.85 4 27 29 1.48 0.97 6 27 29 -6.04 -14.28 8 27 29 -6.32 2.18 10 27 29 -4.03 0.21 1 28 29 4.84 -16.67 3 28 29 -7.90 2.30 5 28 29 -3.20 -17.64 7 28 29 -3.89 -4.34 0 29 29 5.57 -6.07 2 29 29 -6.91 -1.06 4 29 29 -1.01 -1.25 15 17 30 -2.78 -9.02 17 17 30 -5.73 -13.19 14 18 30 -5.17 6.18 16 18 30 -7.29 7.35 13 19 30 -3.86 5.86 15 19 30 1.75 6.15 17 19 30 -3.15 -8.28 19 19 30 -4.72 -10.83 12 20 30 -6.21 20.54 14 20 30 -5.74 7.18 16 20 30 1.89 -3.36 18 20 30 0.18 3.08 11 21 30 -10.78 -2.15 13 21 30 -3.80 2.46 15 21 30 -0.44 -6.21 17 21 30 -0.39 -2.55 19 21 30 -0.81 0.02 8 22 30 -4.87 -16.61 10 22 30 -4.25 -0.64 12 22 30 -14.35 -1.66 14 22 30 3.47 -0.91 16 22 30 2.70 1.87 5 23 30 15.53 -6.54 7 23 30 2.32 4.44 9 23 30 -1.56 -4.16 11 23 30 -2.16 -4.29 13 23 30 0.43 6.77 15 23 30 4.71 5.34 0 24 30 -0.57 14.43 2 24 30 0.67 1.12 4 24 30 -2.03 -1.83 6 24 30 -0.84 -20.86 8 24 30 -5.18 -9.27 10 24 30 -1.25 -4.06 12 24 30 -2.49 8.03 14 24 30 0.97 1.26 1 25 30 8.30 -2.86 3 25 30 1.29 -12.81 5 25 30 -4.10 -6.33 7 25 30 2.34 -7.63 9 25 30 -8.45 -6.42 11 25 30 -5.71 2.22 13 25 30 -0.39 0.14 0 26 30 1.85 3.08 2 26 30 7.29 -3.82 4 26 30 -15.03 10.19 6 26 30 -1.49 -4.60 8 26 30 1.90 -4.64 10 26 30 -2.71 -5.08 1 27 30 6.52 -0.06 3 27 30 0.56 -5.91 5 27 30 3.37 1.07 7 27 30 -6.46 -3.07 0 28 30 0.78 -14.61 2 28 30 0.94 7.75 4 28 30 -5.06 -9.79 15 16 31 -14.53 10.63 14 17 31 -12.76 -9.16 16 17 31 -6.82 -5.03 13 18 31 1.99 8.46 15 18 31 -7.66 15.10 17 18 31 -6.22 10.96 12 19 31 -3.73 -15.12 14 19 31 0.99 -15.67 16 19 31 2.66 -13.64 18 19 31 1.97 -13.92 9 20 31 1.93 2.09 11 20 31 -11.42 -0.05 13 20 31 0.47 0.55 15 20 31 -9.51 -2.40 17 20 31 3.82 3.37 8 21 31 0.64 3.71 10 21 31 5.70 -9.63 12 21 31 5.43 -13.86 14 21 31 3.36 -6.11 16 21 31 -0.04 4.64 1 22 31 -7.56 -11.76 3 22 31 11.04 -4.07 5 22 31 -9.59 -18.78 7 22 31 8.33 15.16 9 22 31 -4.45 6.49 11 22 31 -9.59 7.18 13 22 31 -4.49 -2.62 15 22 31 0.10 6.90 0 23 31 -1.75 -2.39 2 23 31 3.22 -10.39 4 23 31 4.17 -19.51 6 23 31 0.20 -9.61 8 23 31 -3.08 -4.90 10 23 31 3.93 -6.77 12 23 31 -1.84 -9.64 14 23 31 12.06 -6.08 1 24 31 -3.20 3.55 3 24 31 -9.89 -0.82 5 24 31 2.17 -0.26 7 24 31 -0.34 3.19 9 24 31 -1.79 3.26 11 24 31 -7.37 -4.99 0 25 31 -2.55 -2.29 2 25 31 2.23 2.05 4 25 31 -0.85 -15.45 6 25 31 -1.30 -2.64 8 25 31 -5.88 3.98 10 25 31 -0.69 2.36 1 26 31 2.68 9.77 3 26 31 4.34 2.48 5 26 31 1.53 -1.76 7 26 31 -6.43 -0.34 0 27 31 -0.73 -0.49 2 27 31 -3.94 -0.48 14 14 32 -0.46 -6.85 13 15 32 0.72 -3.19 12 16 32 -8.58 3.56 14 16 32 -7.73 -0.08 16 16 32 6.26 14.31 11 17 32 -1.05 3.11 13 17 32 4.10 6.39 15 17 32 8.00 4.09 10 18 32 -7.00 -5.87 12 18 32 -2.88 2.89 14 18 32 -4.47 -1.65 16 18 32 -10.20 4.25 18 18 32 -1.66 7.83 9 19 32 1.53 -11.78 11 19 32 10.55 -4.47 13 19 32 7.13 2.53 15 19 32 -1.20 -9.20 17 19 32 1.96 -1.97 4 20 32 2.65 -14.63 6 20 32 8.30 -2.37 8 20 32 -2.78 7.62 10 20 32 -4.59 3.90 12 20 32 2.84 1.20 14 20 32 5.04 -0.64 16 20 32 3.75 -2.37 1 21 32 -0.40 7.80 3 21 32 -9.48 7.25 5 21 32 -1.52 -8.32 7 21 32 2.26 2.23 9 21 32 5.01 -4.80 11 21 32 0.40 0.21 13 21 32 12.65 1.67 15 21 32 8.21 -4.84 0 22 32 -17.03 2.22 2 22 32 12.14 -1.37 4 22 32 -9.44 -3.01 6 22 32 16.33 -1.67 8 22 32 -2.64 4.31 10 22 32 -4.02 -6.92 12 22 32 -2.33 -2.84 1 23 32 -3.84 15.73 3 23 32 -4.02 8.83 5 23 32 -0.36 -3.49 7 23 32 -1.87 -11.97 9 23 32 -0.58 -4.09 11 23 32 3.92 -2.57 0 24 32 -6.21 -0.44 2 24 32 -7.83 -0.36 4 24 32 12.31 3.61 6 24 32 18.72 -5.04 8 24 32 7.68 3.76 10 24 32 12.62 4.11 1 25 32 4.51 14.79 3 25 32 -0.15 2.08 5 25 32 2.93 -8.75 7 25 32 -1.70 -4.86 0 26 32 -10.66 0.22 13 14 33 -5.25 12.49 12 15 33 -3.10 10.20 14 15 33 0.03 3.14 11 16 33 -11.96 10.39 13 16 33 -10.99 5.23 15 16 33 -1.46 -5.96 8 17 33 16.54 -3.17 10 17 33 14.80 -11.01 12 17 33 4.74 9.18 14 17 33 -5.37 5.08 16 17 33 -2.01 -1.84 7 18 33 -1.55 -0.73 9 18 33 -7.32 6.53 11 18 33 -5.70 7.74 13 18 33 1.27 1.73 15 18 33 -1.00 5.27 0 19 33 -7.99 9.39 2 19 33 -16.70 -5.30 4 19 33 -27.69 7.75 6 19 33 -3.32 -4.86 8 19 33 0.57 -3.32 10 19 33 0.91 1.26 12 19 33 -3.95 6.78 14 19 33 1.00 6.14 1 20 33 1.63 -10.07 3 20 33 -13.51 1.27 5 20 33 -2.48 6.93 7 20 33 -2.81 2.03 9 20 33 -3.70 3.55 11 20 33 -12.32 7.06 13 20 33 -7.68 -2.15 0 21 33 -5.29 5.25 2 21 33 -9.64 -2.65 4 21 33 -9.69 -11.17 6 21 33 -1.34 -5.17 8 21 33 2.81 -0.01 10 21 33 1.99 -6.98 12 21 33 -1.50 2.28 1 22 33 -13.02 6.24 3 22 33 0.91 -6.91 5 22 33 -7.30 6.95 7 22 33 1.21 -11.37 9 22 33 -6.63 6.01 11 22 33 -6.83 -2.63 0 23 33 -2.93 3.30 2 23 33 -1.67 -0.77 4 23 33 -16.37 -1.06 6 23 33 1.62 -4.11 8 23 33 0.56 -0.12 1 24 33 -3.42 -6.87 3 24 33 -5.71 -6.00 5 24 33 -13.84 1.94 11 13 34 1.31 3.82 13 13 34 0.34 9.41 10 14 34 -1.76 17.91 12 14 34 -2.23 8.78 9 15 34 8.41 -5.95 11 15 34 2.51 0.62 13 15 34 -6.21 8.59 15 15 34 -4.15 1.02 6 16 34 4.36 10.30 8 16 34 -3.97 -6.72 10 16 34 -2.99 8.73 12 16 34 -1.53 -12.13 14 16 34 -12.76 -2.40 1 17 34 2.28 2.39 3 17 34 0.17 -5.66 5 17 34 4.13 1.61 7 17 34 -0.45 6.35 9 17 34 6.27 4.19 11 17 34 -0.75 3.44 13 17 34 -1.38 7.31 15 17 34 -6.67 9.18 0 18 34 0.81 -3.80 2 18 34 9.35 5.99 4 18 34 -7.07 1.86 6 18 34 8.85 2.24 8 18 34 2.69 -0.01 10 18 34 1.79 -2.60 12 18 34 2.90 -3.51 14 18 34 -5.14 -3.64 1 19 34 4.13 -2.43 3 19 34 10.76 -11.85 5 19 34 4.12 -0.80 7 19 34 5.15 0.40 9 19 34 -5.38 10.91 11 19 34 -3.64 4.86 13 19 34 -0.04 -1.33 0 20 34 1.72 -17.11 2 20 34 2.90 -2.87 4 20 34 0.81 -3.48 6 20 34 0.12 3.94 8 20 34 1.27 -11.41 10 20 34 -4.79 6.78 1 21 34 -3.20 -0.13 3 21 34 -0.91 -6.84 5 21 34 -1.46 -1.81 7 21 34 0.33 8.12 9 21 34 -0.84 9.11 0 22 34 0.10 -19.57 2 22 34 -2.49 -5.02 4 22 34 -5.43 0.77 6 22 34 -13.70 3.01 1 23 34 -5.71 -0.33 3 23 34 -6.92 -0.42 10 11 35 0.37 -4.33 9 12 35 -22.63 -2.57 11 12 35 -9.29 -0.73 8 13 35 1.76 -10.25 10 13 35 4.62 3.18 12 13 35 -5.30 -5.63 5 14 35 -0.71 -2.00 7 14 35 -4.93 3.68 9 14 35 -7.87 3.12 11 14 35 -1.70 2.52 13 14 35 -5.41 4.05 0 15 35 -7.25 -6.20 2 15 35 5.29 6.72 4 15 35 0.69 -1.73 6 15 35 3.35 -1.32 8 15 35 5.05 -14.99 10 15 35 -1.43 -1.76 12 15 35 5.43 4.30 14 15 35 5.46 2.41 1 16 35 5.74 9.05 3 16 35 -2.76 0.65 5 16 35 10.60 14.15 7 16 35 -0.25 -4.01 9 16 35 -5.48 -1.63 11 16 35 -3.73 -4.15 13 16 35 -2.61 -0.94 0 17 35 -10.72 -11.54 2 17 35 2.89 3.14 4 17 35 0.16 -2.24 6 17 35 0.83 1.73 8 17 35 -10.25 -3.08 10 17 35 1.63 4.46 12 17 35 4.66 -6.72 1 18 35 -1.68 0.45 3 18 35 3.25 1.48 5 18 35 6.10 2.69 7 18 35 -1.65 -11.61 9 18 35 5.50 2.41 11 18 35 8.86 0.99 0 19 35 -9.19 -8.30 2 19 35 -3.67 -2.33 4 19 35 -6.75 -4.53 6 19 35 -0.73 4.22 8 19 35 -1.74 -0.57 10 19 35 -11.76 2.76 1 20 35 1.77 -2.42 3 20 35 2.31 3.66 5 20 35 -2.61 -5.17 7 20 35 -1.73 2.50 0 21 35 -6.42 -8.73 2 21 35 3.34 6.63 4 21 35 4.52 1.31 8 10 36 12.24 -1.38 10 10 36 17.11 1.91 5 11 36 8.96 11.71 7 11 36 -6.32 3.12 9 11 36 -0.56 2.19 0 12 36 13.55 0.27 2 12 36 19.59 -11.64 4 12 36 4.54 -15.66 6 12 36 -4.28 -17.98 8 12 36 7.13 -7.11 10 12 36 0.40 -5.67 12 12 36 2.64 5.26 1 13 36 2.58 -2.97 3 13 36 6.64 -2.77 5 13 36 5.81 5.40 7 13 36 0.39 3.73 9 13 36 -4.46 -1.14 11 13 36 -0.02 -2.51 0 14 36 2.42 1.36 2 14 36 -2.05 -3.84 4 14 36 10.42 -11.43 6 14 36 7.80 4.76 8 14 36 -0.61 -3.07 10 14 36 3.86 -4.24 12 14 36 -7.39 -0.92 14 14 36 -11.84 -0.94 1 15 36 0.92 -2.02 3 15 36 1.48 1.93 5 15 36 11.12 -2.96 7 15 36 -1.66 4.74 9 15 36 -6.14 -1.72 11 15 36 -0.88 -0.08 13 15 36 0.32 4.13 0 16 36 1.23 -0.21 2 16 36 -2.16 0.66 4 16 36 -1.16 -1.08 6 16 36 -1.31 -1.89 8 16 36 -1.18 -1.66 10 16 36 6.02 -6.72 1 17 36 0.48 0.43 3 17 36 0.23 -6.87 5 17 36 7.29 -6.03 7 17 36 1.10 1.48 9 17 36 -2.38 -2.15 0 18 36 0.87 -0.53 2 18 36 -8.73 -5.22 4 18 36 9.68 -2.35 6 18 36 -0.73 -7.21 8 18 36 3.98 3.02 1 19 36 5.87 0.53 3 19 36 0.18 -4.81 5 19 36 2.36 1.80 4 7 37 -12.12 11.15 6 7 37 -1.55 -1.07 1 8 37 -4.74 -5.52 3 8 37 -0.34 -13.19 5 8 37 -6.54 -8.79 7 8 37 -4.27 -6.29 0 9 37 -5.18 8.57 2 9 37 -7.34 12.56 4 9 37 -15.55 8.89 6 9 37 -19.41 -0.59 8 9 37 -9.46 0.75 1 10 37 10.35 9.27 3 10 37 10.94 -0.54 5 10 37 -0.73 4.52 7 10 37 -1.97 -1.55 9 10 37 -4.78 -1.36 0 11 37 7.78 -6.38 2 11 37 2.25 -3.60 4 11 37 1.46 -0.97 6 11 37 -5.24 -9.27 8 11 37 1.85 -7.97 10 11 37 6.27 -2.63 1 12 37 4.46 3.24 3 12 37 1.03 -3.97 5 12 37 -8.40 -1.99 7 12 37 -9.08 -4.19 9 12 37 -4.75 -4.38 11 12 37 -5.81 3.02 0 13 37 -4.98 3.09 2 13 37 1.61 8.70 4 13 37 5.57 4.74 6 13 37 -4.79 3.34 8 13 37 -9.81 -8.79 10 13 37 -2.63 -2.68 12 13 37 1.60 -2.82 1 14 37 1.20 6.01 3 14 37 1.67 14.79 5 14 37 -4.92 4.13 7 14 37 -4.80 -3.86 9 14 37 -12.19 4.62 11 14 37 -8.36 -4.84 0 15 37 -4.45 0.51 2 15 37 -0.46 4.53 4 15 37 8.03 -0.41 6 15 37 1.68 7.48 8 15 37 5.15 3.85 1 16 37 -1.30 -1.12 3 16 37 -11.66 2.16 5 16 37 -6.55 2.33 7 16 37 -13.01 3.99 0 17 37 -4.48 4.02 2 17 37 -1.46 -2.16 4 17 37 8.70 -2.51 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 30715) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.040 -0.033 -0.001 13021 3696 ' ' 2 -0.001 0.240 0.369 65 26 ' ' 3 -0.001 0.260 0.881 65 26 ' ' 4 0.000 0.740 0.881 65 26 ' ' 5 0.000 0.760 0.369 65 26 ' ' 6 0.240 0.000 0.631 65 27 ' ' 7 0.240 0.499 0.619 65 27 ' ' 8 0.260 0.000 0.119 65 26 ' ' 9 0.260 0.499 0.131 65 26 ' ' 10 0.500 0.240 0.381 65 26 ' ' 11 0.500 0.260 0.869 65 26 ' ' 12 0.499 0.760 0.381 65 26 ' ' 13 0.499 0.740 0.869 65 26 ' ' 14 0.740 -0.001 0.119 65 27 ' ' 15 0.740 0.500 0.131 65 27 ' ' 16 0.760 -0.001 0.631 65 26 ' ' 17 0.760 0.500 0.619 65 26 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 9 9 6 9.069 6 6 8 7.535 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL mo_gaz1_0m_a.res in I-42d CELL 31.8006 31.8006 31.3820 90.00 90.00 90.00 SPGR I-42d # Solvent Accessible Volume = 14487.9 # Electrons Found in S.A.V. = 4114.9 # Note: Atoms in Void as Cxxx and Qxxx all others Q101 0.565 0.974 0.166 ! 6.83 eA-3 C102 0.305 0.250 0.125 ! 6.82 eA-3 Q103 0.971 0.256 0.344 ! 6.76 eA-3 Q104 0.566 0.475 0.162 ! 6.22 eA-3 C105 0.998 0.237 0.393 ! 6.20 eA-3 C106 0.975 0.770 0.345 ! 6.10 eA-3 C107 1.001 0.763 0.358 ! 5.90 eA-3 Q108 0.473 0.587 0.417 ! 5.62 eA-3 C109 0.500 0.500 0.000 ! 5.61 eA-3 C110 0.461 0.890 0.096 ! 5.57 eA-3 Q111 0.978 0.596 0.413 ! 5.46 eA-3 C112 0.203 0.860 0.419 ! 5.46 eA-3 C113 0.572 0.824 0.171 ! 5.20 eA-3 Q114 0.751 0.756 0.247 ! 4.84 eA-3 C115 0.459 0.398 0.109 ! 4.77 eA-3 C116 0.814 0.250 0.125 ! 4.72 eA-3 C117 0.198 0.368 0.412 ! 4.29 eA-3 C118 0.503 0.761 0.115 ! 4.20 eA-3 C119 0.500 1.000 0.031 ! 4.06 eA-3 Q120 0.477 0.261 0.346 ! 4.01 eA-3 C121 0.577 0.321 0.162 ! 3.90 eA-3 C122 0.529 0.475 0.026 ! 3.84 eA-3 C123 0.712 0.853 0.414 ! 3.54 eA-3 C124 0.860 0.500 0.377 ! 3.44 eA-3 C125 0.126 0.249 0.125 ! 3.24 eA-3 C126 0.501 0.505 0.031 ! 3.22 eA-3 C127 0.040 0.014 0.237 ! 3.10 eA-3 C128 1.002 0.250 0.125 ! 3.06 eA-3 C129 0.943 0.609 0.173 ! 2.96 eA-3 C130 0.562 0.374 0.174 ! 2.94 eA-3 C131 0.938 0.104 0.156 ! 2.93 eA-3 C132 0.055 0.022 0.239 ! 2.93 eA-3 C133 0.469 0.249 0.125 ! 2.92 eA-3 C134 0.076 0.315 0.164 ! 2.90 eA-3 C135 0.474 0.063 0.749 ! 2.82 eA-3 C136 0.974 0.563 0.249 ! 2.82 eA-3 C137 0.461 0.954 0.493 ! 2.68 eA-3 C138 0.039 0.993 0.249 ! 2.64 eA-3 C139 0.226 0.592 0.353 ! 2.56 eA-3 C140 0.298 0.749 0.125 ! 2.56 eA-3 C141 0.962 0.405 0.114 ! 2.53 eA-3 C142 0.223 0.650 0.351 ! 2.50 eA-3 C143 0.891 0.676 0.173 ! 2.42 eA-3 C144 0.622 0.249 0.125 ! 2.38 eA-3 C145 0.259 0.157 0.399 ! 2.35 eA-3 Q146 0.338 0.395 0.092 ! 2.34 eA-3 Q147 0.297 0.256 0.164 ! 2.28 eA-3 C148 0.485 0.413 0.118 ! 2.24 eA-3 C149 0.788 0.395 0.358 ! 2.22 eA-3 C150 0.953 0.916 0.076 ! 2.20 eA-3 C151 0.133 0.288 0.154 ! 2.20 eA-3 C152 0.929 0.154 0.171 ! 2.19 eA-3 C153 0.429 0.654 0.671 ! 2.19 eA-3 C154 0.656 0.927 0.921 ! 2.19 eA-3 C155 0.533 0.357 0.171 ! 2.18 eA-3 C156 0.822 0.612 0.415 ! 2.15 eA-3 C157 0.533 0.018 0.735 ! 2.14 eA-3 C158 0.033 0.518 0.235 ! 2.14 eA-3 C159 0.386 0.462 0.354 ! 2.10 eA-3 Q160 0.014 0.852 0.171 ! 2.05 eA-3 C161 0.820 0.502 0.374 ! 2.05 eA-3 C162 0.889 0.485 0.356 ! 2.04 eA-3 C163 0.790 0.889 0.361 ! 2.04 eA-3 C164 0.211 0.021 0.856 ! 2.04 eA-3 C165 0.711 0.521 0.356 ! 2.04 eA-3 C166 0.860 0.477 0.347 ! 2.03 eA-3 C167 0.454 0.046 0.046 ! 1.99 eA-3 C168 0.072 0.337 0.162 ! 1.98 eA-3 C169 0.017 0.659 0.108 ! 1.90 eA-3 C170 0.920 0.576 0.171 ! 1.90 eA-3 C171 0.956 0.563 0.286 ! 1.90 eA-3 C172 0.222 1.001 0.873 ! 1.87 eA-3 C173 0.722 0.501 0.373 ! 1.87 eA-3 Q174 0.977 0.132 0.422 ! 1.84 eA-3 C175 0.985 0.270 0.100 ! 1.81 eA-3 C176 0.946 0.065 0.283 ! 1.80 eA-3 C177 0.061 0.679 0.083 ! 1.79 eA-3 C178 0.969 0.089 0.110 ! 1.78 eA-3 C179 0.033 0.482 0.362 ! 1.76 eA-3 C180 0.037 0.467 0.295 ! 1.75 eA-3 C181 0.510 0.957 0.777 ! 1.69 eA-3 C182 0.726 0.017 0.857 ! 1.67 eA-3 C183 0.226 0.517 0.357 ! 1.67 eA-3 C184 0.318 0.453 0.343 ! 1.65 eA-3 C185 0.594 0.229 0.099 ! 1.64 eA-3 Q186 0.859 0.519 0.165 ! 1.62 eA-3 C187 0.803 0.358 0.357 ! 1.61 eA-3 Q188 0.023 0.327 0.425 ! 1.61 eA-3 C189 0.453 0.419 0.494 ! 1.61 eA-3 C190 0.268 0.918 0.344 ! 1.60 eA-3 C191 0.938 0.428 0.340 ! 1.60 eA-3 Q192 0.365 0.528 0.166 ! 1.59 eA-3 C193 0.325 1.003 0.375 ! 1.59 eA-3 C194 0.047 0.788 0.164 ! 1.59 eA-3 C195 0.541 0.494 0.360 ! 1.59 eA-3 Q196 0.804 0.252 0.155 ! 1.58 eA-3 C197 0.033 0.013 0.170 ! 1.56 eA-3 C198 0.963 0.075 0.170 ! 1.56 eA-3 C199 0.718 0.622 0.362 ! 1.55 eA-3 ) ; _shelx_fab_checksum 81118 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y, -z+3/4' 'x+1/2, -y, -z+3/4' '-y+1/2, -x, z+3/4' 'y+1/2, x, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1, y+1/2, -z+5/4' 'x+1, -y+1/2, -z+5/4' '-y+1, -x+1/2, z+5/4' 'y+1, x+1/2, z+5/4' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group In1 In 0.24665(3) 0.25690(3) 0.49905(3) 0.0517(3) Uani 1 1 d . U . . . Cu1 Cu 0.48225(6) 0.33649(7) 0.33185(5) 0.0677(6) Uani 1 1 d . U . . . Cu2 Cu 0.52618(5) 0.33540(7) 0.41924(5) 0.0639(6) Uani 1 1 d . U . . . Cu3 Cu 0.14256(7) 0.52625(6) 0.57876(5) 0.0674(6) Uani 1 1 d . U . . . Cu4 Cu 0.14118(7) 0.48283(6) 0.66598(5) 0.0646(5) Uani 1 1 d . U . . . O1 O 0.5386(3) 0.3314(3) 0.3582(2) 0.052(2) Uani 1 1 d . U . . . O2 O 0.4696(3) 0.3331(4) 0.3930(3) 0.066(3) Uani 1 1 d . U . . . O3 O 0.6892(3) 0.2678(3) 0.2438(3) 0.063(2) Uani 1 1 d . U . . . O4 O 0.7156(3) 0.2593(3) 0.3064(3) 0.050(2) Uani 1 1 d . U . . . O5 O 0.2901(3) 0.2702(3) 0.4443(3) 0.060(2) Uani 1 1 d . U . . . O6 O 0.3141(3) 0.2792(3) 0.5088(3) 0.055(2) Uani 1 1 d . U . . . O7 O 0.2203(3) 0.3230(3) 0.4912(3) 0.060(2) Uani 1 1 d . U . . . O8 O 0.2311(3) 0.2987(3) 0.5566(3) 0.052(2) Uani 1 1 d . U . . . O9 O 0.1423(3) 0.4690(3) 0.6057(3) 0.061(2) Uani 1 1 d . U . . . O10 O 0.1448(3) 0.5394(3) 0.6396(3) 0.067(3) Uani 1 1 d . U . . . O11 O 0.2420(3) 0.7069(3) 0.6882(3) 0.058(2) Uani 1 1 d . U . . . O12 O 0.2336(3) 0.6796(3) 0.7529(3) 0.065(3) Uani 1 1 d . U . . . N1 N 0.5041(4) 0.3338(5) 0.2740(4) 0.068(4) Uani 1 1 d . U . . . N2 N 0.5856(4) 0.3279(5) 0.4368(3) 0.066(3) Uani 1 1 d . U . . . N3 N 0.5025(4) 0.3356(4) 0.4770(3) 0.057(3) Uani 1 1 d . U . . . N4 N 0.4243(4) 0.3303(6) 0.3150(4) 0.094(5) Uani 1 1 d . U . . . N5 N 0.1446(5) 0.5031(4) 0.5216(4) 0.080(4) Uani 1 1 d . U . . . N6 N 0.1450(4) 0.4238(4) 0.6827(3) 0.061(3) Uani 1 1 d . U . . . N7 N 0.1436(4) 0.5059(4) 0.7228(3) 0.060(3) Uani 1 1 d . U . . . N8 N 0.1489(5) 0.5850(4) 0.5621(4) 0.076(4) Uani 1 1 d . U . . . C1 C 0.4378(5) 0.3299(9) 0.2359(5) 0.107(6) Uani 1 1 d . U . . . C2 C 0.4140(7) 0.3401(10) 0.1944(5) 0.167(12) Uani 1 1 d . U . . . H2A H 0.413145 0.370631 0.190293 0.250 Uiso 1 1 calc R U . . . H2B H 0.385291 0.329128 0.196217 0.250 Uiso 1 1 calc R U . . . H2C H 0.428560 0.326992 0.170268 0.250 Uiso 1 1 calc R U . . . C3 C 0.4406(8) 0.2821(9) 0.2382(6) 0.157(8) Uani 1 1 d . U . . . H3A H 0.412267 0.270192 0.240735 0.235 Uiso 1 1 calc R U . . . H3B H 0.457375 0.273900 0.263030 0.235 Uiso 1 1 calc R U . . . H3C H 0.453971 0.271335 0.212218 0.235 Uiso 1 1 calc R U . . . C4 C 0.4790(5) 0.3456(6) 0.2396(5) 0.085(5) Uani 1 1 d . U . . . H4 H 0.489703 0.364332 0.218621 0.102 Uiso 1 1 calc R U . . . C5 C 0.5416(5) 0.3224(5) 0.2658(4) 0.059(4) Uani 1 1 d . U . . . H5 H 0.548832 0.321894 0.236408 0.071 Uiso 1 1 calc R U . . . C6 C 0.5755(4) 0.3100(5) 0.2952(4) 0.053(3) Uani 1 1 d . U . . . C7 C 0.6109(4) 0.2948(4) 0.2772(4) 0.054(3) Uani 1 1 d . U . . . H7 H 0.612301 0.291708 0.247159 0.065 Uiso 1 1 calc R U . . . C8 C 0.6465(4) 0.2832(4) 0.3025(4) 0.054(3) Uani 1 1 d . U . . . C9 C 0.6427(4) 0.2905(4) 0.3463(4) 0.054(3) Uani 1 1 d . U . . . H9 H 0.665986 0.283449 0.363845 0.065 Uiso 1 1 calc R U . . . C10 C 0.6084(4) 0.3069(5) 0.3653(4) 0.057(3) Uani 1 1 d . U . . . C11 C 0.5720(4) 0.3168(5) 0.3403(4) 0.054(3) Uani 1 1 d . U . . . C12 C 0.6121(4) 0.3131(5) 0.4118(4) 0.061(4) Uani 1 1 d . U . . . H12 H 0.638086 0.304736 0.424161 0.073 Uiso 1 1 calc R U . . . C13 C 0.6009(5) 0.3403(6) 0.4781(4) 0.073(4) Uani 1 1 d . U . . . H13A H 0.604423 0.371265 0.478437 0.088 Uiso 1 1 calc R U . . . H13B H 0.628935 0.327582 0.482604 0.088 Uiso 1 1 calc R U . . . C14 C 0.5723(4) 0.3277(6) 0.5148(4) 0.069(4) Uani 1 1 d . U . . . C15 C 0.5657(6) 0.2799(7) 0.5150(5) 0.099(5) Uani 1 1 d . U . . . H15A H 0.535886 0.273580 0.519540 0.149 Uiso 1 1 calc R U . . . H15B H 0.582367 0.267320 0.538028 0.149 Uiso 1 1 calc R U . . . H15C H 0.574757 0.268132 0.487626 0.149 Uiso 1 1 calc R U . . . C16 C 0.5917(5) 0.3406(7) 0.5563(4) 0.100(6) Uani 1 1 d . U . . . H16A H 0.616353 0.322992 0.562054 0.151 Uiso 1 1 calc R U . . . H16B H 0.571165 0.337181 0.579287 0.151 Uiso 1 1 calc R U . . . H16C H 0.600388 0.370152 0.554641 0.151 Uiso 1 1 calc R U . . . C17 C 0.5295(5) 0.3496(7) 0.5128(5) 0.091(5) Uani 1 1 d . U . . . H17A H 0.514398 0.344432 0.539854 0.109 Uiso 1 1 calc R U . . . H17B H 0.534097 0.380243 0.510233 0.109 Uiso 1 1 calc R U . . . C18 C 0.4661(5) 0.3253(5) 0.4847(4) 0.064(4) Uani 1 1 d . U . . . H18 H 0.459373 0.323378 0.514095 0.077 Uiso 1 1 calc R U . . . C19 C 0.4322(5) 0.3156(5) 0.4562(4) 0.057(3) Uani 1 1 d . U . . . C20 C 0.3950(4) 0.3026(5) 0.4739(4) 0.060(4) Uani 1 1 d . U . . . H20 H 0.393380 0.300153 0.503999 0.071 Uiso 1 1 calc R U . . . C21 C 0.3582(4) 0.2924(4) 0.4492(4) 0.050(3) Uani 1 1 d . U . . . C22 C 0.3635(4) 0.2985(4) 0.4064(4) 0.054(3) Uani 1 1 d . U . . . H22 H 0.339863 0.292771 0.388833 0.064 Uiso 1 1 calc R U . . . C23 C 0.3984(5) 0.3118(5) 0.3867(4) 0.065(4) Uani 1 1 d . U . . . C24 C 0.4374(5) 0.3221(5) 0.4119(4) 0.061(4) Uani 1 1 d . U . . . C25 C 0.3954(6) 0.3159(7) 0.3393(5) 0.093(6) Uani 1 1 d . U . . . H25 H 0.369950 0.307214 0.326248 0.112 Uiso 1 1 calc R U . . . C26 C 0.4083(6) 0.3441(9) 0.2731(5) 0.141(9) Uani 1 1 d . U . . . H26A H 0.405885 0.375108 0.272847 0.169 Uiso 1 1 calc R U . . . H26B H 0.379921 0.332188 0.268506 0.169 Uiso 1 1 calc R U . . . C27 C 0.6844(4) 0.2694(4) 0.2839(4) 0.054(3) Uani 1 1 d . U . . . C28 C 0.3195(4) 0.2799(4) 0.4680(4) 0.046(3) Uani 1 1 d . U . . . C29 C 0.2176(4) 0.3266(5) 0.5323(4) 0.054(3) Uani 1 1 d . U . . . C30 C 0.1520(7) 0.5719(5) 0.4838(5) 0.093(5) Uani 1 1 d . U . . . C31 C 0.2017(7) 0.5662(6) 0.4842(5) 0.111(6) Uani 1 1 d . U . . . H31A H 0.210574 0.551579 0.458221 0.167 Uiso 1 1 calc R U . . . H31B H 0.209894 0.549572 0.509172 0.167 Uiso 1 1 calc R U . . . H31C H 0.215207 0.593836 0.485514 0.167 Uiso 1 1 calc R U . . . C32 C 0.1386(8) 0.5923(6) 0.4402(5) 0.117(7) Uani 1 1 d . U . . . H32A H 0.162660 0.607098 0.427777 0.175 Uiso 1 1 calc R U . . . H32B H 0.115602 0.612243 0.445081 0.175 Uiso 1 1 calc R U . . . H32C H 0.129156 0.570219 0.420618 0.175 Uiso 1 1 calc R U . . . C33 C 0.1394(7) 0.5992(5) 0.5194(5) 0.095(5) Uani 1 1 d . U . . . H33A H 0.153027 0.626870 0.515294 0.114 Uiso 1 1 calc R U . . . H33B H 0.108655 0.603683 0.517464 0.114 Uiso 1 1 calc R U . . . C34 C 0.1675(5) 0.6113(5) 0.5849(5) 0.074(4) Uani 1 1 d . U . . . H34 H 0.175379 0.636974 0.571590 0.089 Uiso 1 1 calc R U . . . C35 C 0.1787(5) 0.6065(4) 0.6311(4) 0.060(3) Uani 1 1 d . U . . . C36 C 0.1993(5) 0.6383(5) 0.6521(5) 0.068(4) Uani 1 1 d . U . . . H36 H 0.208246 0.661282 0.635026 0.081 Uiso 1 1 calc R U . . . C37 C 0.2079(4) 0.6407(5) 0.6924(4) 0.056(3) Uani 1 1 d . U . . . C38 C 0.1938(5) 0.6060(4) 0.7202(4) 0.057(3) Uani 1 1 d . U . . . H38 H 0.198205 0.607030 0.750069 0.069 Uiso 1 1 calc R U . . . C39 C 0.1742(5) 0.5722(4) 0.7018(4) 0.056(3) Uani 1 1 d . U . . . C40 C 0.1667(5) 0.5701(5) 0.6577(5) 0.066(4) Uani 1 1 d . U . . . C41 C 0.1616(5) 0.5425(5) 0.7303(4) 0.060(4) Uani 1 1 d . U . . . H41 H 0.166500 0.548945 0.759415 0.072 Uiso 1 1 calc R U . . . C42 C 0.1307(6) 0.4814(5) 0.7595(4) 0.070(4) Uani 1 1 d . U . . . H42A H 0.099634 0.479411 0.759769 0.084 Uiso 1 1 calc R U . . . H42B H 0.139436 0.496359 0.785721 0.084 Uiso 1 1 calc R U . . . C43 C 0.1491(6) 0.4369(5) 0.7604(5) 0.074(4) Uani 1 1 d . U . . . C44 C 0.1977(6) 0.4412(6) 0.7594(5) 0.087(5) Uani 1 1 d . U . . . H44A H 0.210475 0.413251 0.756558 0.130 Uiso 1 1 calc R U . . . H44B H 0.207412 0.454323 0.785861 0.130 Uiso 1 1 calc R U . . . H44C H 0.206007 0.458673 0.735076 0.130 Uiso 1 1 calc R U . . . C45 C 0.1388(8) 0.4154(6) 0.8030(5) 0.122(8) Uani 1 1 d . U . . . H45A H 0.121113 0.390658 0.797833 0.183 Uiso 1 1 calc R U . . . H45B H 0.123667 0.435180 0.821463 0.183 Uiso 1 1 calc R U . . . H45C H 0.164904 0.406670 0.817018 0.183 Uiso 1 1 calc R U . . . C46 C 0.1336(6) 0.4093(5) 0.7260(4) 0.079(4) Uani 1 1 d . U . . . H46A H 0.102631 0.407446 0.728030 0.095 Uiso 1 1 calc R U . . . H46B H 0.145136 0.380721 0.730348 0.095 Uiso 1 1 calc R U . . . C47 C 0.1610(7) 0.3961(6) 0.6573(5) 0.099(6) Uani 1 1 d . U . . . H47 H 0.166730 0.369443 0.669675 0.119 Uiso 1 1 calc R U . . . C48 C 0.1716(4) 0.4002(4) 0.6120(4) 0.050(3) Uani 1 1 d . U . . . C49 C 0.1910(4) 0.3673(5) 0.5939(4) 0.055(3) Uani 1 1 d . U . . . H49 H 0.199997 0.344584 0.611368 0.066 Uiso 1 1 calc R U . . . C50 C 0.1983(5) 0.3655(5) 0.5509(4) 0.059(3) Uani 1 1 d . U . . . C51 C 0.1856(5) 0.3995(5) 0.5250(4) 0.062(4) Uani 1 1 d . U . . . H51 H 0.189159 0.397747 0.494968 0.074 Uiso 1 1 calc R U . . . C52 C 0.1687(5) 0.4339(5) 0.5420(4) 0.061(4) Uani 1 1 d . U . . . C53 C 0.1615(5) 0.4351(5) 0.5879(4) 0.059(4) Uani 1 1 d . U . . . C54 C 0.1547(5) 0.4656(5) 0.5130(4) 0.065(4) Uani 1 1 d . U . . . H54 H 0.152739 0.457627 0.483858 0.078 Uiso 1 1 calc R U . . . C55 C 0.1310(8) 0.5288(5) 0.4844(5) 0.108(6) Uani 1 1 d . U . . . H55A H 0.100118 0.532493 0.485411 0.130 Uiso 1 1 calc R U . . . H55B H 0.138015 0.513667 0.457793 0.130 Uiso 1 1 calc R U . . . C56 C 0.2291(4) 0.6770(4) 0.7127(4) 0.051(3) Uani 1 1 d . U . . . 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 In1 0.0617(6) 0.0619(6) 0.0316(4) 0.0006(4) 0.0027(4) 0.0001(5) Cu1 0.0475(11) 0.1237(18) 0.0318(8) 0.0087(10) 0.0071(8) 0.0018(10) Cu2 0.0442(10) 0.1136(16) 0.0338(9) -0.0052(10) 0.0063(8) -0.0051(10) Cu3 0.1111(16) 0.0586(11) 0.0325(8) -0.0129(8) -0.0051(10) 0.0179(10) Cu4 0.0956(15) 0.0643(12) 0.0340(9) -0.0166(8) 0.0113(10) -0.0105(10) O1 0.052(5) 0.067(6) 0.038(4) 0.009(4) 0.001(4) 0.000(5) O2 0.052(5) 0.112(8) 0.033(4) 0.005(5) -0.002(4) -0.009(6) O3 0.063(6) 0.082(7) 0.045(5) -0.005(5) 0.002(4) 0.009(5) O4 0.047(5) 0.058(6) 0.047(5) -0.004(4) 0.001(4) -0.008(4) O5 0.061(6) 0.063(6) 0.056(5) 0.004(5) 0.008(4) -0.002(5) O6 0.050(5) 0.071(6) 0.046(5) 0.003(5) 0.000(4) -0.004(4) O7 0.071(6) 0.066(6) 0.043(5) 0.000(4) 0.007(5) 0.007(5) O8 0.060(6) 0.055(5) 0.042(4) -0.002(4) 0.003(4) 0.002(4) O9 0.083(7) 0.063(5) 0.038(4) -0.016(4) 0.005(5) 0.007(5) O10 0.090(7) 0.067(6) 0.042(4) -0.012(4) 0.006(5) 0.002(5) O11 0.066(6) 0.063(5) 0.046(5) -0.001(4) -0.010(5) 0.003(5) O12 0.090(7) 0.061(6) 0.043(5) 0.004(5) -0.004(5) -0.009(5) N1 0.068(7) 0.094(10) 0.041(5) 0.010(7) 0.010(5) 0.008(7) N2 0.048(6) 0.116(11) 0.035(5) -0.004(6) 0.005(5) -0.004(7) N3 0.055(6) 0.081(9) 0.036(5) -0.004(6) 0.002(4) 0.007(6) N4 0.057(7) 0.188(17) 0.036(6) 0.007(8) 0.003(5) 0.003(9) N5 0.126(13) 0.070(7) 0.042(5) -0.009(5) -0.022(8) 0.012(8) N6 0.076(8) 0.063(6) 0.043(5) -0.016(5) 0.008(6) -0.003(6) N7 0.084(9) 0.056(6) 0.039(5) -0.016(5) 0.001(6) -0.003(6) N8 0.114(12) 0.070(7) 0.044(6) -0.009(5) -0.010(7) 0.006(8) C1 0.053(8) 0.216(18) 0.054(8) 0.035(13) 0.010(7) -0.017(12) C2 0.102(15) 0.35(4) 0.047(9) 0.047(16) -0.006(9) 0.02(2) C3 0.20(2) 0.213(16) 0.061(12) 0.022(14) -0.030(13) -0.086(16) C4 0.057(8) 0.154(16) 0.042(7) 0.014(9) 0.010(6) 0.001(9) C5 0.062(8) 0.082(11) 0.035(6) 0.001(7) 0.006(5) 0.001(7) C6 0.052(7) 0.067(10) 0.039(6) 0.009(6) 0.006(5) -0.007(6) C7 0.050(7) 0.065(9) 0.047(7) 0.001(7) 0.004(5) -0.011(6) C8 0.052(7) 0.060(9) 0.049(7) 0.001(6) 0.006(6) -0.007(6) C9 0.049(7) 0.067(9) 0.046(6) 0.006(6) 0.005(6) -0.003(6) C10 0.055(8) 0.078(10) 0.037(6) 0.004(7) 0.007(5) 0.007(7) C11 0.038(6) 0.072(10) 0.050(6) 0.000(7) 0.003(5) -0.006(6) C12 0.047(8) 0.090(11) 0.045(6) -0.003(8) -0.002(6) 0.002(7) C13 0.053(8) 0.121(13) 0.045(7) -0.015(8) 0.001(6) -0.007(9) C14 0.047(7) 0.130(12) 0.030(6) -0.013(8) 0.000(5) -0.004(8) C15 0.101(14) 0.143(11) 0.053(9) 0.010(10) -0.002(9) -0.008(11) C16 0.065(10) 0.19(2) 0.044(7) -0.029(10) 0.004(7) -0.008(12) C17 0.055(8) 0.164(16) 0.054(8) -0.030(10) 0.007(7) -0.011(9) C18 0.063(8) 0.093(12) 0.036(7) -0.005(7) 0.011(6) -0.006(8) C19 0.056(7) 0.072(10) 0.044(6) -0.003(7) 0.001(6) 0.000(7) C20 0.059(7) 0.089(11) 0.031(6) 0.003(7) 0.005(5) -0.005(7) C21 0.051(6) 0.053(8) 0.045(6) 0.005(6) 0.006(5) 0.008(6) C22 0.054(7) 0.067(9) 0.040(6) 0.003(6) 0.004(6) 0.008(7) C23 0.045(7) 0.101(12) 0.050(7) -0.004(8) 0.003(6) -0.005(8) C24 0.049(7) 0.089(11) 0.044(6) 0.005(8) 0.014(5) -0.004(7) C25 0.067(9) 0.162(19) 0.050(7) 0.018(10) 0.007(7) -0.002(11) C26 0.055(9) 0.32(3) 0.047(8) 0.046(12) 0.005(7) -0.002(15) C27 0.048(7) 0.055(9) 0.057(7) 0.004(7) 0.006(6) -0.010(6) C28 0.046(6) 0.049(8) 0.043(6) 0.002(6) -0.004(5) 0.003(6) C29 0.053(8) 0.067(8) 0.042(7) -0.003(6) 0.006(6) -0.003(6) C30 0.178(15) 0.055(8) 0.046(7) -0.009(7) -0.021(11) 0.027(10) C31 0.176(13) 0.114(16) 0.043(9) 0.006(10) 0.004(11) 0.021(12) C32 0.21(2) 0.081(12) 0.061(9) 0.005(9) -0.027(13) 0.018(15) C33 0.162(16) 0.066(9) 0.057(7) -0.009(6) -0.017(10) 0.018(12) C34 0.091(12) 0.071(9) 0.061(8) -0.004(7) -0.003(8) 0.001(8) C35 0.084(10) 0.051(8) 0.044(6) -0.016(6) 0.004(7) 0.006(7) C36 0.099(12) 0.048(8) 0.057(7) -0.011(7) 0.015(8) 0.003(7) C37 0.064(9) 0.054(7) 0.049(7) -0.006(6) 0.004(7) -0.002(6) C38 0.078(10) 0.049(7) 0.045(7) -0.008(6) -0.006(7) -0.003(6) C39 0.070(10) 0.049(8) 0.049(7) -0.011(6) 0.005(7) -0.001(7) C40 0.080(11) 0.058(8) 0.060(7) -0.017(6) -0.009(8) 0.003(7) C41 0.080(11) 0.056(8) 0.045(7) -0.009(6) 0.003(7) 0.002(7) C42 0.098(11) 0.073(8) 0.040(6) -0.017(6) 0.016(8) -0.005(7) C43 0.115(11) 0.058(8) 0.050(7) -0.008(6) 0.032(9) -0.010(8) C44 0.112(10) 0.083(12) 0.065(10) 0.005(9) 0.011(9) 0.007(9) C45 0.22(2) 0.103(14) 0.045(8) 0.004(9) 0.033(12) -0.024(15) C46 0.124(13) 0.067(9) 0.047(7) -0.007(6) 0.013(8) -0.011(10) C47 0.150(18) 0.083(10) 0.065(8) -0.003(8) 0.020(10) -0.009(11) C48 0.052(8) 0.057(7) 0.040(6) -0.010(5) 0.007(6) -0.011(6) C49 0.063(9) 0.053(8) 0.049(6) 0.000(6) -0.005(7) 0.000(7) C50 0.064(9) 0.062(8) 0.051(7) -0.004(6) 0.008(7) 0.003(7) C51 0.076(10) 0.077(9) 0.033(6) -0.010(6) 0.008(7) 0.010(8) C52 0.070(10) 0.067(8) 0.045(7) -0.012(6) 0.002(7) 0.002(7) C53 0.074(10) 0.055(7) 0.047(6) -0.009(6) 0.020(7) 0.001(7) C54 0.084(11) 0.076(9) 0.036(7) -0.006(6) 0.005(7) 0.015(8) C55 0.199(19) 0.069(9) 0.056(8) -0.006(7) -0.024(12) 0.021(10) C56 0.058(9) 0.048(7) 0.046(6) 0.000(6) 0.008(7) 0.006(6) 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O5 In1 O3 86.6(3) . 16_444 ? O5 In1 O12 133.1(3) . 8_454 ? O3 In1 O12 88.4(4) 16_444 8_454 ? O5 In1 O4 127.5(3) . 16_444 ? O3 In1 O4 56.8(3) 16_444 16_444 ? O12 In1 O4 86.3(3) 8_454 16_444 ? O5 In1 O7 88.3(3) . . ? O3 In1 O7 168.7(3) 16_444 . ? O12 In1 O7 87.7(3) 8_454 . ? O4 In1 O7 133.4(3) 16_444 . ? O5 In1 O6 57.7(3) . . ? O3 In1 O6 91.5(3) 16_444 . ? O12 In1 O6 169.1(3) 8_454 . ? O4 In1 O6 84.6(3) 16_444 . ? O7 In1 O6 94.3(3) . . ? O5 In1 O8 128.7(3) . . ? O3 In1 O8 132.3(3) 16_444 . ? O12 In1 O8 86.8(3) 8_454 . ? O4 In1 O8 75.4(3) 16_444 . ? O7 In1 O8 58.1(3) . . ? O6 In1 O8 85.2(3) . . ? O5 In1 O11 75.3(4) . 8_454 ? O3 In1 O11 84.7(3) 16_444 8_454 ? O12 In1 O11 57.8(3) 8_454 8_454 ? O4 In1 O11 128.9(3) 16_444 8_454 ? O7 In1 O11 84.2(3) . 8_454 ? O6 In1 O11 133.0(3) . 8_454 ? O8 In1 O11 130.0(3) . 8_454 ? O5 In1 C29 111.3(4) . . ? O3 In1 C29 160.0(4) 16_444 . ? O12 In1 C29 85.6(4) 8_454 . ? O4 In1 C29 103.7(4) 16_444 . ? O7 In1 C29 29.7(3) . . ? O6 In1 C29 90.9(4) . . ? O8 In1 C29 28.4(3) . . ? O11 In1 C29 107.8(4) 8_454 . ? O5 In1 C28 28.1(3) . . ? O3 In1 C28 88.6(4) 16_444 . ? O12 In1 C28 161.2(3) 8_454 . ? O4 In1 C28 107.5(4) 16_444 . ? O7 In1 C28 91.6(4) . . ? O6 In1 C28 29.6(3) . . ? O8 In1 C28 108.7(4) . . ? O11 In1 C28 103.4(4) 8_454 . ? C29 In1 C28 102.9(4) . . ? O5 In1 C56 104.4(4) . 8_454 ? O3 In1 C56 84.2(4) 16_444 8_454 ? O12 In1 C56 28.8(3) 8_454 8_454 ? O4 In1 C56 107.3(4) 16_444 8_454 ? O7 In1 C56 87.3(4) . 8_454 ? O6 In1 C56 161.9(4) . 8_454 ? O8 In1 C56 110.6(4) . 8_454 ? O11 In1 C56 29.2(3) 8_454 8_454 ? C29 In1 C56 99.2(4) . 8_454 ? C28 In1 C56 132.4(4) . 8_454 ? O5 In1 C27 108.1(4) . 16_444 ? O3 In1 C27 28.5(4) 16_444 16_444 ? O12 In1 C27 87.2(4) 8_454 16_444 ? O4 In1 C27 28.3(3) 16_444 16_444 ? O7 In1 C27 161.4(4) . 16_444 ? O6 In1 C27 87.6(4) . 16_444 ? O8 In1 C27 103.8(4) . 16_444 ? O11 In1 C27 107.9(4) 8_454 16_444 ? C29 In1 C27 131.9(4) . 16_444 ? C28 In1 C27 98.9(4) . 16_444 ? C56 In1 C27 96.7(4) 8_454 16_444 ? N4 Cu1 N1 94.6(5) . . ? N4 Cu1 O2 93.8(4) . . ? N1 Cu1 O2 169.3(5) . . ? N4 Cu1 O1 166.2(6) . . ? N1 Cu1 O1 93.6(4) . . ? O2 Cu1 O1 76.9(3) . . ? O1 Cu2 N3 168.5(4) . . ? O1 Cu2 O2 77.0(4) . . ? N3 Cu2 O2 92.0(4) . . ? O1 Cu2 N2 94.1(4) . . ? N3 Cu2 N2 96.3(5) . . ? O2 Cu2 N2 167.7(5) . . ? N5 Cu3 N8 96.5(5) . . ? N5 Cu3 O10 169.2(5) . . ? N8 Cu3 O10 93.0(4) . . ? N5 Cu3 O9 92.5(5) . . ? N8 Cu3 O9 169.2(5) . . ? O10 Cu3 O9 77.5(4) . . ? N7 Cu4 O9 170.2(5) . . ? N7 Cu4 N6 96.6(5) . . ? O9 Cu4 N6 92.4(4) . . ? N7 Cu4 O10 92.2(4) . . ? O9 Cu4 O10 78.3(4) . . ? N6 Cu4 O10 168.5(4) . . ? C11 O1 Cu2 128.1(8) . . ? C11 O1 Cu1 126.3(8) . . ? Cu2 O1 Cu1 102.8(4) . . ? C24 O2 Cu1 130.9(9) . . ? C24 O2 Cu2 124.5(9) . . ? Cu1 O2 Cu2 102.6(4) . . ? C27 O3 In1 93.1(8) . 8_554 ? C27 O4 In1 93.2(8) . 8_554 ? C28 O5 In1 92.9(8) . . ? C28 O6 In1 89.9(7) . . ? C29 O7 In1 89.9(8) . . ? C29 O8 In1 90.3(8) . . ? C53 O9 Cu4 126.0(9) . . ? C53 O9 Cu3 123.0(8) . . ? Cu4 O9 Cu3 101.8(4) . . ? C40 O10 Cu3 126.5(9) . . ? C40 O10 Cu4 121.3(9) . . ? Cu3 O10 Cu4 102.2(4) . . ? C56 O11 In1 88.6(7) . 16_454 ? C56 O12 In1 92.5(8) . 16_454 ? C5 N1 C4 117.2(12) . . ? C5 N1 Cu1 122.4(10) . . ? C4 N1 Cu1 120.4(10) . . ? C12 N2 C13 116.2(12) . . ? C12 N2 Cu2 121.1(10) . . ? C13 N2 Cu2 122.6(9) . . ? C18 N3 C17 118.6(12) . . ? C18 N3 Cu2 122.9(10) . . ? C17 N3 Cu2 118.6(9) . . ? C25 N4 C26 113.0(14) . . ? C25 N4 Cu1 124.1(11) . . ? C26 N4 Cu1 122.9(11) . . ? C54 N5 C55 115.0(12) . . ? C54 N5 Cu3 124.5(11) . . ? C55 N5 Cu3 120.3(10) . . ? C47 N6 C46 116.9(14) . . ? C47 N6 Cu4 120.9(11) . . ? C46 N6 Cu4 122.0(9) . . ? C41 N7 C42 117.1(11) . . ? C41 N7 Cu4 121.2(10) . . ? C42 N7 Cu4 121.3(9) . . ? C34 N8 C33 114.8(15) . . ? C34 N8 Cu3 122.5(11) . . ? C33 N8 Cu3 121.7(10) . . ? C4 C1 C3 107.2(19) . . ? C4 C1 C2 116.9(17) . . ? C3 C1 C2 106(2) . . ? C4 C1 C26 113.2(18) . . ? C3 C1 C26 106.7(18) . . ? C2 C1 C26 106.1(16) . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N1 C4 C1 120.1(15) . . ? N1 C4 H4 119.9 . . ? C1 C4 H4 119.9 . . ? N1 C5 C6 129.4(12) . . ? N1 C5 H5 115.3 . . ? C6 C5 H5 115.3 . . ? C7 C6 C11 122.0(13) . . ? C7 C6 C5 116.5(12) . . ? C11 C6 C5 121.4(12) . . ? C6 C7 C8 121.4(13) . . ? C6 C7 H7 119.3 . . ? C8 C7 H7 119.3 . . ? C9 C8 C27 122.2(13) . . ? C9 C8 C7 115.8(13) . . ? C27 C8 C7 121.7(12) . . ? C10 C9 C8 124.7(13) . . ? C10 C9 H9 117.6 . . ? C8 C9 H9 117.6 . . ? C9 C10 C11 119.6(12) . . ? C9 C10 C12 115.2(13) . . ? C11 C10 C12 125.2(12) . . ? O1 C11 C10 120.3(12) . . ? O1 C11 C6 123.3(12) . . ? C10 C11 C6 116.5(12) . . ? N2 C12 C10 128.2(13) . . ? N2 C12 H12 115.9 . . ? C10 C12 H12 115.9 . . ? N2 C13 C14 114.0(12) . . ? N2 C13 H13A 108.8 . . ? C14 C13 H13A 108.8 . . ? N2 C13 H13B 108.8 . . ? C14 C13 H13B 108.8 . . ? H13A C13 H13B 107.6 . . ? C16 C14 C13 109.7(13) . . ? C16 C14 C17 106.2(13) . . ? C13 C14 C17 112.3(14) . . ? C16 C14 C15 108.9(15) . . ? C13 C14 C15 110.2(14) . . ? C17 C14 C15 109.3(14) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N3 C17 C14 114.3(13) . . ? N3 C17 H17A 108.7 . . ? C14 C17 H17A 108.7 . . ? N3 C17 H17B 108.7 . . ? C14 C17 H17B 108.7 . . ? H17A C17 H17B 107.6 . . ? N3 C18 C19 130.2(13) . . ? N3 C18 H18 114.9 . . ? C19 C18 H18 114.9 . . ? C20 C19 C24 122.8(13) . . ? C20 C19 C18 117.6(12) . . ? C24 C19 C18 119.5(13) . . ? C19 C20 C21 123.5(12) . . ? C19 C20 H20 118.2 . . ? C21 C20 H20 118.2 . . ? C22 C21 C28 123.7(13) . . ? C22 C21 C20 113.3(12) . . ? C28 C21 C20 122.9(12) . . ? C23 C22 C21 126.9(14) . . ? C23 C22 H22 116.5 . . ? C21 C22 H22 116.5 . . ? C22 C23 C25 115.7(13) . . ? C22 C23 C24 120.5(12) . . ? C25 C23 C24 123.8(13) . . ? O2 C24 C19 127.6(14) . . ? O2 C24 C23 119.5(12) . . ? C19 C24 C23 112.9(12) . . ? N4 C25 C23 125.4(16) . . ? N4 C25 H25 117.3 . . ? C23 C25 H25 117.3 . . ? N4 C26 C1 111.9(16) . . ? N4 C26 H26A 109.2 . . ? C1 C26 H26A 109.2 . . ? N4 C26 H26B 109.2 . . ? C1 C26 H26B 109.2 . . ? H26A C26 H26B 107.9 . . ? O4 C27 O3 116.8(12) . . ? O4 C27 C8 121.3(12) . . ? O3 C27 C8 121.8(13) . . ? O4 C27 In1 58.5(7) . 8_554 ? O3 C27 In1 58.4(7) . 8_554 ? C8 C27 In1 177.7(10) . 8_554 ? O5 C28 O6 119.5(12) . . ? O5 C28 C21 118.3(12) . . ? O6 C28 C21 122.2(12) . . ? O5 C28 In1 59.0(7) . . ? O6 C28 In1 60.6(6) . . ? C21 C28 In1 177.2(10) . . ? O8 C29 O7 121.5(13) . . ? O8 C29 C50 119.5(11) . . ? O7 C29 C50 119.1(13) . . ? O8 C29 In1 61.2(7) . . ? O7 C29 In1 60.4(7) . . ? C50 C29 In1 176.5(10) . . ? C33 C30 C55 113.7(18) . . ? C33 C30 C32 110.2(14) . . ? C55 C30 C32 105.3(15) . . ? C33 C30 C31 109.3(16) . . ? C55 C30 C31 109.3(16) . . ? C32 C30 C31 108.9(17) . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? N8 C33 C30 117.7(14) . . ? N8 C33 H33A 107.9 . . ? C30 C33 H33A 107.9 . . ? N8 C33 H33B 107.9 . . ? C30 C33 H33B 107.9 . . ? H33A C33 H33B 107.2 . . ? N8 C34 C35 126.6(15) . . ? N8 C34 H34 116.7 . . ? C35 C34 H34 116.7 . . ? C36 C35 C40 115.5(13) . . ? C36 C35 C34 120.0(14) . . ? C40 C35 C34 124.4(13) . . ? C37 C36 C35 127.7(16) . . ? C37 C36 H36 116.1 . . ? C35 C36 H36 116.1 . . ? C36 C37 C38 117.8(14) . . ? C36 C37 C56 124.3(14) . . ? C38 C37 C56 117.8(12) . . ? C39 C38 C37 118.5(13) . . ? C39 C38 H38 120.7 . . ? C37 C38 H38 120.7 . . ? C41 C39 C38 113.8(13) . . ? C41 C39 C40 124.4(14) . . ? C38 C39 C40 121.8(14) . . ? O10 C40 C39 123.0(14) . . ? O10 C40 C35 118.0(13) . . ? C39 C40 C35 118.4(13) . . ? N7 C41 C39 128.6(13) . . ? N7 C41 H41 115.7 . . ? C39 C41 H41 115.7 . . ? N7 C42 C43 113.7(12) . . ? N7 C42 H42A 108.8 . . ? C43 C42 H42A 108.8 . . ? N7 C42 H42B 108.8 . . ? C43 C42 H42B 108.8 . . ? H42A C42 H42B 107.7 . . ? C46 C43 C42 114.1(15) . . ? C46 C43 C45 107.6(13) . . ? C42 C43 C45 110.1(13) . . ? C46 C43 C44 111.7(14) . . ? C42 C43 C44 107.4(14) . . ? C45 C43 C44 105.7(16) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C43 C45 H45A 109.5 . . ? C43 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C43 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C43 C46 N6 114.0(13) . . ? C43 C46 H46A 108.8 . . ? N6 C46 H46A 108.8 . . ? C43 C46 H46B 108.8 . . ? N6 C46 H46B 108.8 . . ? H46A C46 H46B 107.7 . . ? N6 C47 C48 128.9(17) . . ? N6 C47 H47 115.5 . . ? C48 C47 H47 115.5 . . ? C49 C48 C53 120.1(12) . . ? C49 C48 C47 116.5(14) . . ? C53 C48 C47 123.3(13) . . ? C48 C49 C50 121.8(14) . . ? C48 C49 H49 119.1 . . ? C50 C49 H49 119.1 . . ? C49 C50 C51 119.2(13) . . ? C49 C50 C29 119.1(13) . . ? C51 C50 C29 121.7(12) . . ? C52 C51 C50 121.0(12) . . ? C52 C51 H51 119.5 . . ? C50 C51 H51 119.5 . . ? C51 C52 C54 116.8(12) . . ? C51 C52 C53 118.6(14) . . ? C54 C52 C53 124.2(13) . . ? O9 C53 C48 121.1(11) . . ? O9 C53 C52 119.7(13) . . ? C48 C53 C52 119.0(13) . . ? N5 C54 C52 127.3(13) . . ? N5 C54 H54 116.3 . . ? C52 C54 H54 116.3 . . ? N5 C55 C30 112.2(15) . . ? N5 C55 H55A 109.2 . . ? C30 C55 H55A 109.2 . . ? N5 C55 H55B 109.2 . . ? C30 C55 H55B 109.2 . . ? H55A C55 H55B 107.9 . . ? O12 C56 O11 120.7(12) . . ? O12 C56 C37 121.9(12) . . ? O11 C56 C37 117.4(12) . . ? O12 C56 In1 58.8(7) . 16_454 ? O11 C56 In1 62.3(7) . 16_454 ? C37 C56 In1 172.2(10) . 16_454 ? 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 In1 O5 2.246(9) . ? In1 O3 2.260(9) 16_444 ? In1 O12 2.261(9) 8_454 ? In1 O4 2.263(8) 16_444 ? In1 O7 2.276(9) . ? In1 O6 2.280(8) . ? In1 O8 2.294(8) . ? In1 O11 2.339(8) 8_454 ? In1 C29 2.618(14) . ? In1 C28 2.618(13) . ? In1 C56 2.642(13) 8_454 ? In1 C27 2.651(14) 16_444 ? Cu1 N4 1.926(13) . ? Cu1 N1 1.946(11) . ? Cu1 O2 1.964(9) . ? Cu1 O1 1.981(9) . ? Cu2 O1 1.959(8) . ? Cu2 N3 1.963(11) . ? Cu2 O2 1.981(9) . ? Cu2 N2 1.982(12) . ? Cu3 N5 1.939(12) . ? Cu3 N8 1.949(14) . ? Cu3 O10 1.955(9) . ? Cu3 O9 2.008(10) . ? Cu4 N7 1.929(10) . ? Cu4 O9 1.943(8) . ? Cu4 N6 1.954(12) . ? Cu4 O10 1.984(10) . ? O1 C11 1.290(15) . ? O2 C24 1.233(15) . ? O3 C27 1.268(15) . ? O4 C27 1.259(15) . ? O5 C28 1.236(14) . ? O6 C28 1.292(14) . ? O7 C29 1.297(14) . ? O8 C29 1.246(15) . ? O9 C53 1.360(16) . ? O10 C40 1.326(17) . ? O11 C56 1.288(14) . ? O12 C56 1.272(14) . ? N1 C5 1.274(17) . ? N1 C4 1.395(18) . ? N2 C12 1.245(16) . ? N2 C13 1.440(16) . ? N3 C18 1.226(17) . ? N3 C17 1.481(17) . ? N4 C25 1.28(2) . ? N4 C26 1.478(19) . ? N5 C54 1.262(18) . ? N5 C55 1.491(19) . ? N6 C47 1.29(2) . ? N6 C46 1.479(17) . ? N7 C41 1.319(18) . ? N7 C42 1.450(17) . ? N8 C34 1.250(18) . ? N8 C33 1.446(18) . ? C1 C4 1.41(2) . ? C1 C3 1.53(3) . ? C1 C2 1.54(2) . ? C1 C26 1.56(3) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4 0.9500 . ? C5 C6 1.472(18) . ? C5 H5 0.9500 . ? C6 C7 1.350(18) . ? C6 C11 1.435(17) . ? C7 C8 1.429(18) . ? C7 H7 0.9500 . ? C8 C9 1.398(17) . ? C8 C27 1.412(18) . ? C9 C10 1.348(18) . ? C9 H9 0.9500 . ? C10 C11 1.435(19) . ? C10 C12 1.475(18) . ? C12 H12 0.9500 . ? C13 C14 1.523(19) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C16 1.499(19) . ? C14 C17 1.53(2) . ? C14 C15 1.53(2) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.43(2) . ? C18 H18 0.9500 . ? C19 C20 1.370(19) . ? C19 C24 1.417(18) . ? C20 C21 1.439(19) . ? C20 H20 0.9500 . ? C21 C22 1.367(17) . ? C21 C28 1.421(18) . ? C22 C23 1.342(19) . ? C22 H22 0.9500 . ? C23 C25 1.49(2) . ? C23 C24 1.505(19) . ? C25 H25 0.9500 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C29 C50 1.499(19) . ? C30 C33 1.47(2) . ? C30 C55 1.52(3) . ? C30 C32 1.57(2) . ? C30 C31 1.59(3) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.50(2) . ? C34 H34 0.9500 . ? C35 C36 1.373(19) . ? C35 C40 1.48(2) . ? C36 C37 1.296(19) . ? C36 H36 0.9500 . ? C37 C38 1.478(19) . ? C37 C56 1.483(19) . ? C38 C39 1.369(19) . ? C38 H38 0.9500 . ? C39 C41 1.360(19) . ? C39 C40 1.406(18) . ? C41 H41 0.9500 . ? C42 C43 1.53(2) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C46 1.47(2) . ? C43 C45 1.54(2) . ? C43 C44 1.55(2) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 C48 1.47(2) . ? C47 H47 0.9500 . ? C48 C49 1.342(18) . ? C48 C53 1.381(19) . ? C49 C50 1.371(17) . ? C49 H49 0.9500 . ? C50 C51 1.41(2) . ? C51 C52 1.332(19) . ? C51 H51 0.9500 . ? C52 C54 1.43(2) . ? C52 C53 1.459(17) . ? C54 H54 0.9500 . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? 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 _geom_torsion_publ_flag C5 N1 C4 C1 133.1(19) . . . . ? Cu1 N1 C4 C1 -49(2) . . . . ? C3 C1 C4 N1 -54(2) . . . . ? C2 C1 C4 N1 -173(2) . . . . ? C26 C1 C4 N1 63(3) . . . . ? C4 N1 C5 C6 177.4(16) . . . . ? Cu1 N1 C5 C6 -1(2) . . . . ? N1 C5 C6 C7 172.7(16) . . . . ? N1 C5 C6 C11 -12(3) . . . . ? C11 C6 C7 C8 2(2) . . . . ? C5 C6 C7 C8 177.7(13) . . . . ? C6 C7 C8 C9 -3(2) . . . . ? C6 C7 C8 C27 -176.5(14) . . . . ? C27 C8 C9 C10 174.3(14) . . . . ? C7 C8 C9 C10 1(2) . . . . ? C8 C9 C10 C11 2(2) . . . . ? C8 C9 C10 C12 -178.1(13) . . . . ? Cu2 O1 C11 C10 -9.7(19) . . . . ? Cu1 O1 C11 C10 -167.3(10) . . . . ? Cu2 O1 C11 C6 171.2(10) . . . . ? Cu1 O1 C11 C6 14(2) . . . . ? C9 C10 C11 O1 178.1(13) . . . . ? C12 C10 C11 O1 -2(2) . . . . ? C9 C10 C11 C6 -3(2) . . . . ? C12 C10 C11 C6 177.4(14) . . . . ? C7 C6 C11 O1 179.8(13) . . . . ? C5 C6 C11 O1 5(2) . . . . ? C7 C6 C11 C10 1(2) . . . . ? C5 C6 C11 C10 -174.6(13) . . . . ? C13 N2 C12 C10 -164.7(15) . . . . ? Cu2 N2 C12 C10 13(2) . . . . ? C9 C10 C12 N2 179.2(16) . . . . ? C11 C10 C12 N2 -1(3) . . . . ? C12 N2 C13 C14 -137.3(16) . . . . ? Cu2 N2 C13 C14 45(2) . . . . ? N2 C13 C14 C16 177.9(15) . . . . ? N2 C13 C14 C17 -64(2) . . . . ? N2 C13 C14 C15 58.0(18) . . . . ? C18 N3 C17 C14 129.8(16) . . . . ? Cu2 N3 C17 C14 -51.3(19) . . . . ? C16 C14 C17 N3 -171.2(15) . . . . ? C13 C14 C17 N3 69(2) . . . . ? C15 C14 C17 N3 -53.8(18) . . . . ? C17 N3 C18 C19 171.5(17) . . . . ? Cu2 N3 C18 C19 -7(3) . . . . ? N3 C18 C19 C20 176.4(17) . . . . ? N3 C18 C19 C24 -7(3) . . . . ? C24 C19 C20 C21 3(2) . . . . ? C18 C19 C20 C21 179.2(14) . . . . ? C19 C20 C21 C22 -2(2) . . . . ? C19 C20 C21 C28 -178.4(14) . . . . ? C28 C21 C22 C23 177.2(14) . . . . ? C20 C21 C22 C23 1(2) . . . . ? C21 C22 C23 C25 -179.8(15) . . . . ? C21 C22 C23 C24 -1(3) . . . . ? Cu1 O2 C24 C19 171.7(12) . . . . ? Cu2 O2 C24 C19 11(2) . . . . ? Cu1 O2 C24 C23 -5(2) . . . . ? Cu2 O2 C24 C23 -165.7(11) . . . . ? C20 C19 C24 O2 -178.8(16) . . . . ? C18 C19 C24 O2 5(3) . . . . ? C20 C19 C24 C23 -2(2) . . . . ? C18 C19 C24 C23 -178.1(14) . . . . ? C22 C23 C24 O2 177.9(15) . . . . ? C25 C23 C24 O2 -3(3) . . . . ? C22 C23 C24 C19 1(2) . . . . ? C25 C23 C24 C19 179.9(16) . . . . ? C26 N4 C25 C23 -160(2) . . . . ? Cu1 N4 C25 C23 16(3) . . . . ? C22 C23 C25 N4 175.9(19) . . . . ? C24 C23 C25 N4 -3(3) . . . . ? C25 N4 C26 C1 -137(2) . . . . ? Cu1 N4 C26 C1 46(3) . . . . ? C4 C1 C26 N4 -59(3) . . . . ? C3 C1 C26 N4 58(2) . . . . ? C2 C1 C26 N4 171(2) . . . . ? In1 O4 C27 O3 0.7(13) 8_554 . . . ? In1 O4 C27 C8 -177.3(12) 8_554 . . . ? In1 O3 C27 O4 -0.7(13) 8_554 . . . ? In1 O3 C27 C8 177.3(12) 8_554 . . . ? C9 C8 C27 O4 7(2) . . . . ? C7 C8 C27 O4 179.9(13) . . . . ? C9 C8 C27 O3 -171.2(13) . . . . ? C7 C8 C27 O3 2(2) . . . . ? In1 O5 C28 O6 -0.9(13) . . . . ? In1 O5 C28 C21 -179.6(11) . . . . ? In1 O6 C28 O5 0.9(13) . . . . ? In1 O6 C28 C21 179.5(11) . . . . ? C22 C21 C28 O5 7(2) . . . . ? C20 C21 C28 O5 -177.3(13) . . . . ? C22 C21 C28 O6 -171.6(13) . . . . ? C20 C21 C28 O6 4(2) . . . . ? In1 O8 C29 O7 -4.7(13) . . . . ? In1 O8 C29 C50 176.0(12) . . . . ? In1 O7 C29 O8 4.7(13) . . . . ? In1 O7 C29 C50 -176.0(11) . . . . ? C34 N8 C33 C30 129(2) . . . . ? Cu3 N8 C33 C30 -40(3) . . . . ? C55 C30 C33 N8 61(3) . . . . ? C32 C30 C33 N8 179.3(18) . . . . ? C31 C30 C33 N8 -61(2) . . . . ? C33 N8 C34 C35 175.7(16) . . . . ? Cu3 N8 C34 C35 -16(2) . . . . ? N8 C34 C35 C36 -179.9(17) . . . . ? N8 C34 C35 C40 -4(3) . . . . ? C40 C35 C36 C37 -3(2) . . . . ? C34 C35 C36 C37 173.5(16) . . . . ? C35 C36 C37 C38 -1(3) . . . . ? C35 C36 C37 C56 -178.0(15) . . . . ? C36 C37 C38 C39 3(2) . . . . ? C56 C37 C38 C39 -179.8(13) . . . . ? C37 C38 C39 C41 -178.5(13) . . . . ? C37 C38 C39 C40 -1(2) . . . . ? Cu3 O10 C40 C39 -165.7(11) . . . . ? Cu4 O10 C40 C39 -26(2) . . . . ? Cu3 O10 C40 C35 23(2) . . . . ? Cu4 O10 C40 C35 162.1(10) . . . . ? C41 C39 C40 O10 3(2) . . . . ? C38 C39 C40 O10 -174.3(14) . . . . ? C41 C39 C40 C35 174.4(14) . . . . ? C38 C39 C40 C35 -3(2) . . . . ? C36 C35 C40 O10 176.5(13) . . . . ? C34 C35 C40 O10 0(2) . . . . ? C36 C35 C40 C39 5(2) . . . . ? C34 C35 C40 C39 -171.4(14) . . . . ? C42 N7 C41 C39 -175.8(16) . . . . ? Cu4 N7 C41 C39 12(2) . . . . ? C38 C39 C41 N7 -177.1(15) . . . . ? C40 C39 C41 N7 5(3) . . . . ? C41 N7 C42 C43 -124.6(15) . . . . ? Cu4 N7 C42 C43 47.6(19) . . . . ? N7 C42 C43 C46 -66.6(19) . . . . ? N7 C42 C43 C45 172.4(15) . . . . ? N7 C42 C43 C44 57.8(17) . . . . ? C42 C43 C46 N6 63(2) . . . . ? C45 C43 C46 N6 -174.3(16) . . . . ? C44 C43 C46 N6 -59(2) . . . . ? C47 N6 C46 C43 131.6(18) . . . . ? Cu4 N6 C46 C43 -43(2) . . . . ? C46 N6 C47 C48 173.9(17) . . . . ? Cu4 N6 C47 C48 -12(3) . . . . ? N6 C47 C48 C49 175.0(18) . . . . ? N6 C47 C48 C53 -7(3) . . . . ? C53 C48 C49 C50 -5(2) . . . . ? C47 C48 C49 C50 172.6(15) . . . . ? C48 C49 C50 C51 1(2) . . . . ? C48 C49 C50 C29 -176.1(13) . . . . ? O8 C29 C50 C49 -8(2) . . . . ? O7 C29 C50 C49 172.6(13) . . . . ? O8 C29 C50 C51 174.8(13) . . . . ? O7 C29 C50 C51 -4(2) . . . . ? C49 C50 C51 C52 3(2) . . . . ? C29 C50 C51 C52 -179.6(14) . . . . ? C50 C51 C52 C54 -176.6(14) . . . . ? C50 C51 C52 C53 -3(2) . . . . ? Cu4 O9 C53 C48 20(2) . . . . ? Cu3 O9 C53 C48 160.5(10) . . . . ? Cu4 O9 C53 C52 -165.0(11) . . . . ? Cu3 O9 C53 C52 -24.4(18) . . . . ? C49 C48 C53 O9 -179.2(13) . . . . ? C47 C48 C53 O9 3(2) . . . . ? C49 C48 C53 C52 6(2) . . . . ? C47 C48 C53 C52 -172.3(15) . . . . ? C51 C52 C53 O9 -176.6(14) . . . . ? C54 C52 C53 O9 -4(2) . . . . ? C51 C52 C53 C48 -1(2) . . . . ? C54 C52 C53 C48 171.7(15) . . . . ? C55 N5 C54 C52 -179.7(17) . . . . ? Cu3 N5 C54 C52 -4(3) . . . . ? C51 C52 C54 N5 -166.8(17) . . . . ? C53 C52 C54 N5 20(3) . . . . ? C54 N5 C55 C30 -133.2(18) . . . . ? Cu3 N5 C55 C30 51(2) . . . . ? C33 C30 C55 N5 -66(2) . . . . ? C32 C30 C55 N5 173.3(17) . . . . ? C31 C30 C55 N5 56(2) . . . . ? In1 O12 C56 O11 7.0(14) 16_454 . . . ? In1 O12 C56 C37 -170.9(12) 16_454 . . . ? In1 O11 C56 O12 -6.8(13) 16_454 . . . ? In1 O11 C56 C37 171.2(11) 16_454 . . . ? C36 C37 C56 O12 173.7(15) . . . . ? C38 C37 C56 O12 -3(2) . . . . ? C36 C37 C56 O11 -4(2) . . . . ? C38 C37 C56 O11 178.8(12) . . . . ?