#------------------------------------------------------------------------------ #$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176428 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/99/1519926.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_1519926 loop_ _publ_author_name 'Witt, Alexander' 'Heinemann, Frank W.' 'Khusniyarov, Marat M.' _publ_section_title ; Bidirectional photoswitching of magnetic properties at room temperature: ligand-driven light-induced valence tautomerism ; _journal_issue 8 _journal_name_full 'Chem. Sci.' _journal_page_first 4599 _journal_paper_doi 10.1039/C5SC00130G _journal_volume 6 _journal_year 2015 _chemical_formula_moiety 'C54 H62 Co N2 O4' _chemical_formula_sum 'C54 H62 Co N2 O4' _chemical_formula_weight 861.99 _chemical_name_systematic ; ? ; _chemical_properties_physical Air-sensitive _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _audit_update_record ; 2014-11-07 deposited with the CCDC. 2015-05-22 downloaded from the CCDC. ; _cell_angle_alpha 101.316(2) _cell_angle_beta 101.9532(17) _cell_angle_gamma 103.7626(17) _cell_formula_units_Z 2 _cell_length_a 10.6748(4) _cell_length_b 11.9906(5) _cell_length_c 19.6875(8) _cell_measurement_reflns_used 9862 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 28.03 _cell_measurement_theta_min 2.30 _cell_volume 2313.24(16) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_publication_material 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_structure_refinement 'SHELXTL 6.12 (Bruker AXS, 2002)' _computing_structure_solution 'SHELXTL 6.12 (Bruker AXS, 2002)' _diffrn_ambient_temperature 120(2) _diffrn_detector_area_resol_mean 83.33 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker Smart APEX II' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0412 _diffrn_reflns_av_sigmaI/netI 0.0263 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 75386 _diffrn_reflns_theta_full 27.00 _diffrn_reflns_theta_max 28.05 _diffrn_reflns_theta_min 1.09 _exptl_absorpt_coefficient_mu 0.418 _exptl_absorpt_correction_T_max 0.746 _exptl_absorpt_correction_T_min 0.702 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS, Bruker-AXS, 2008' _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.238 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 918 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: toluene' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.16 _refine_diff_density_max 0.480 _refine_diff_density_min -0.368 _refine_diff_density_rms 0.051 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 550 _refine_ls_number_reflns 11179 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.042 _refine_ls_R_factor_all 0.0434 _refine_ls_R_factor_gt 0.0348 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+1.0909P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0871 _refine_ls_wR_factor_ref 0.0921 _reflns_number_gt 9566 _reflns_number_total 11179 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL AW1402_120K in P-1, WITT/KHUSNIYAROV, Co-Redox-Isomer-Komplex CELL 0.71073 10.67480 11.99060 19.68750 101.3157 101.9532 103.7626 ZERR 2.00 0.00040 0.00050 0.00080 0.0021 0.0017 0.0017 LATT 1 SFAC C H N O Co UNIT 108 124 4 8 2 ACTA 54 TEMP -173 SIZE 0.30 0.26 0.16 L.S. 8 BOND .5 $h HTAB CONF WPDB -1 LIST 4 FMAP 2 PLAN 20 WGHT 0.041600 1.090900 FVAR 0.09869 CO1 5 0.485284 0.491487 0.257729 11.00000 0.01437 0.01274 = 0.01312 0.00295 0.00340 0.00187 O1 4 0.427177 0.582712 0.194918 11.00000 0.01616 0.01464 = 0.01778 0.00437 0.00231 0.00164 O2 4 0.628794 0.633221 0.306652 11.00000 0.01710 0.01437 = 0.01534 0.00451 0.00332 0.00267 O3 4 0.543403 0.405357 0.320559 11.00000 0.01616 0.01533 = 0.01390 0.00331 0.00133 0.00083 O4 4 0.346951 0.356770 0.205179 11.00000 0.01652 0.01334 = 0.01392 0.00421 0.00204 0.00229 N1 3 0.375676 0.537116 0.319024 11.00000 0.01881 0.01456 = 0.01771 0.00275 0.00602 0.00269 N2 3 0.595533 0.444324 0.196721 11.00000 0.01741 0.01348 = 0.01650 0.00359 0.00450 0.00206 C1 1 0.515177 0.685830 0.209462 11.00000 0.01386 0.01526 = 0.01549 0.00242 0.00513 0.00347 C2 1 0.503717 0.767328 0.167493 11.00000 0.01501 0.01832 = 0.01486 0.00433 0.00224 0.00407 AFIX 43 H2A 2 0.428370 0.748626 0.127378 11.00000 -1.20000 AFIX 0 C3 1 0.601550 0.873826 0.184617 11.00000 0.01589 0.01584 = 0.01377 0.00330 0.00576 0.00518 C4 1 0.713093 0.899452 0.245755 11.00000 0.01584 0.01360 = 0.01661 0.00295 0.00383 0.00210 AFIX 43 H4A 2 0.780570 0.973025 0.256649 11.00000 -1.20000 AFIX 0 C5 1 0.729629 0.825433 0.289779 11.00000 0.01481 0.01488 = 0.01355 0.00140 0.00378 0.00392 C6 1 0.627715 0.713858 0.271385 11.00000 0.01600 0.01548 = 0.01310 0.00295 0.00538 0.00508 C7 1 0.595990 0.964705 0.140308 11.00000 0.01784 0.01795 = 0.01627 0.00731 0.00568 0.00490 C8 1 0.600662 1.083782 0.188544 11.00000 0.03329 0.01894 = 0.02398 0.00669 0.00732 0.00972 AFIX 33 H8A 2 0.522918 1.072979 0.208355 11.00000 -1.50000 H8B 2 0.599128 1.142264 0.160135 11.00000 -1.50000 H8C 2 0.682923 1.112108 0.227930 11.00000 -1.50000 AFIX 0 C9 1 0.716617 0.981241 0.108445 11.00000 0.02931 0.03683 = 0.03212 0.01929 0.01925 0.01384 AFIX 33 H9A 2 0.713069 0.905097 0.077591 11.00000 -1.50000 H9B 2 0.799473 1.009643 0.147437 11.00000 -1.50000 H9C 2 0.714376 1.039549 0.079951 11.00000 -1.50000 AFIX 0 C10 1 0.468122 0.924521 0.078892 11.00000 0.02792 0.02538 = 0.02321 0.01173 0.00001 0.00562 AFIX 33 H10A 2 0.390244 0.914438 0.098597 11.00000 -1.50000 H10B 2 0.463288 0.848749 0.047138 11.00000 -1.50000 H10C 2 0.468777 0.984587 0.051530 11.00000 -1.50000 AFIX 0 C11 1 0.849337 0.857026 0.355120 11.00000 0.01640 0.01608 = 0.01568 0.00294 0.00073 0.00327 C12 1 0.926857 0.764541 0.345748 11.00000 0.01932 0.02539 = 0.02500 0.00457 0.00240 0.00851 AFIX 33 H12A 2 0.867263 0.685337 0.340053 11.00000 -1.50000 H12B 2 1.002522 0.783853 0.388218 11.00000 -1.50000 H12C 2 0.960152 0.765535 0.303005 11.00000 -1.50000 AFIX 0 C13 1 0.946111 0.979002 0.364757 11.00000 0.02477 0.02155 = 0.02905 0.00647 -0.00696 -0.00242 AFIX 33 H13A 2 0.899157 1.039761 0.370744 11.00000 -1.50000 H13B 2 0.980410 0.979165 0.322283 11.00000 -1.50000 H13C 2 1.020853 0.996335 0.407426 11.00000 -1.50000 AFIX 0 C14 1 0.802002 0.858622 0.423852 11.00000 0.02841 0.03052 = 0.01531 0.00280 0.00282 0.01017 AFIX 33 H14A 2 0.752729 0.917561 0.429996 11.00000 -1.50000 H14B 2 0.879751 0.879478 0.465408 11.00000 -1.50000 H14C 2 0.743356 0.779842 0.419957 11.00000 -1.50000 AFIX 0 C15 1 0.457007 0.295025 0.300329 11.00000 0.01377 0.01413 = 0.01335 0.00194 0.00457 0.00320 C16 1 0.465795 0.211318 0.339551 11.00000 0.01621 0.01973 = 0.01181 0.00353 0.00290 0.00515 AFIX 43 H16A 2 0.532133 0.232549 0.384012 11.00000 -1.20000 AFIX 0 C17 1 0.378025 0.096273 0.314227 11.00000 0.01701 0.01758 = 0.01383 0.00607 0.00577 0.00662 C18 1 0.283603 0.067602 0.248223 11.00000 0.01545 0.01459 = 0.01572 0.00357 0.00360 0.00310 AFIX 43 H18A 2 0.225691 -0.011292 0.229981 11.00000 -1.20000 AFIX 0 C19 1 0.270022 0.149902 0.207380 11.00000 0.01370 0.01577 = 0.01226 0.00298 0.00409 0.00412 C20 1 0.354960 0.266161 0.235830 11.00000 0.01429 0.01480 = 0.01264 0.00425 0.00575 0.00469 C21 1 0.388476 0.006410 0.359367 11.00000 0.02162 0.01927 = 0.01621 0.00832 0.00478 0.00600 C22 1 0.530974 -0.002824 0.377298 11.00000 0.03297 0.04451 = 0.04274 0.02702 0.01414 0.02204 AFIX 33 H22A 2 0.554500 -0.030545 0.332718 11.00000 -1.50000 H22B 2 0.537098 -0.059293 0.406824 11.00000 -1.50000 H22C 2 0.592934 0.075429 0.403881 11.00000 -1.50000 AFIX 0 C23 1 0.351706 0.047932 0.429136 11.00000 0.04680 0.03885 = 0.02938 0.01943 0.02173 0.01951 AFIX 33 H23A 2 0.358840 -0.008922 0.458300 11.00000 -1.50000 H23B 2 0.259724 0.052990 0.417863 11.00000 -1.50000 H23C 2 0.412983 0.126350 0.455975 11.00000 -1.50000 AFIX 0 C24 1 0.295244 -0.117960 0.320199 11.00000 0.05501 0.02141 = 0.03308 0.01422 -0.00212 0.00289 AFIX 33 H24A 2 0.317146 -0.145916 0.275142 11.00000 -1.50000 H24B 2 0.202297 -0.115364 0.309686 11.00000 -1.50000 H24C 2 0.306479 -0.172385 0.350640 11.00000 -1.50000 AFIX 0 C25 1 0.167803 0.115409 0.134197 11.00000 0.01556 0.01462 = 0.01455 0.00272 0.00064 0.00293 C26 1 0.065610 0.186020 0.137574 11.00000 0.01605 0.02418 = 0.02205 0.00655 0.00240 0.00662 AFIX 33 H26A 2 0.018988 0.167832 0.173802 11.00000 -1.50000 H26B 2 0.000534 0.163999 0.090529 11.00000 -1.50000 H26C 2 0.112100 0.271285 0.150547 11.00000 -1.50000 AFIX 0 C27 1 0.090819 -0.016785 0.110690 11.00000 0.02734 0.01724 = 0.02439 0.00363 -0.00807 0.00002 AFIX 33 H27A 2 0.044094 -0.036843 0.146547 11.00000 -1.50000 H27B 2 0.153536 -0.063949 0.106309 11.00000 -1.50000 H27C 2 0.025475 -0.034310 0.064143 11.00000 -1.50000 AFIX 0 C28 1 0.239606 0.143199 0.076822 11.00000 0.02222 0.02624 = 0.01417 0.00263 0.00279 0.00680 AFIX 33 H28A 2 0.290058 0.227619 0.090758 11.00000 -1.50000 H28B 2 0.173382 0.124871 0.030489 11.00000 -1.50000 H28C 2 0.301189 0.094836 0.072611 11.00000 -1.50000 AFIX 0 C29 1 0.424616 0.569811 0.390791 11.00000 0.02174 0.02615 = 0.01988 0.00078 0.00493 0.00462 AFIX 43 H29A 2 0.515005 0.573713 0.410839 11.00000 -1.20000 AFIX 0 C30 1 0.347980 0.597989 0.436509 11.00000 0.02858 0.02963 = 0.01800 0.00068 0.00662 0.00727 AFIX 43 H30A 2 0.385962 0.620861 0.487048 11.00000 -1.20000 AFIX 0 C31 1 0.214718 0.592867 0.408467 11.00000 0.02656 0.01544 = 0.02705 0.00540 0.01165 0.00678 C32 1 0.166587 0.560198 0.333888 11.00000 0.02231 0.02064 = 0.02605 0.00626 0.00755 0.00805 AFIX 43 H32A 2 0.077036 0.556704 0.312228 11.00000 -1.20000 AFIX 0 C33 1 0.248435 0.532865 0.291291 11.00000 0.02114 0.01780 = 0.02123 0.00473 0.00547 0.00488 AFIX 43 H33A 2 0.213296 0.510255 0.240542 11.00000 -1.20000 AFIX 0 C34 1 0.124149 0.618876 0.452296 11.00000 0.02604 0.02232 = 0.02757 0.00673 0.01009 0.01030 AFIX 43 H34A 2 0.035297 0.611926 0.427225 11.00000 -1.20000 AFIX 0 C35 1 0.154556 0.651086 0.523426 11.00000 0.02508 0.02563 = 0.02730 0.00260 0.00820 0.00627 AFIX 43 H35A 2 0.242853 0.656458 0.548532 11.00000 -1.20000 AFIX 0 C36 1 0.064440 0.679358 0.567272 11.00000 0.03019 0.01703 = 0.02764 0.00576 0.01375 0.00575 C37 1 0.113717 0.711320 0.641751 11.00000 0.03306 0.02414 = 0.02938 0.00763 0.01320 0.00914 AFIX 43 H37A 2 0.203065 0.713545 0.662865 11.00000 -1.20000 AFIX 0 C38 1 0.033098 0.739952 0.685340 11.00000 0.04521 0.02702 = 0.02699 0.00900 0.01911 0.01206 AFIX 43 H38A 2 0.067941 0.761666 0.736095 11.00000 -1.20000 AFIX 0 C39 1 -0.097132 0.737290 0.655894 11.00000 0.04372 0.02314 = 0.03705 0.01199 0.02823 0.01291 AFIX 43 H39A 2 -0.151721 0.757015 0.686078 11.00000 -1.20000 AFIX 0 C40 1 -0.147237 0.705523 0.581836 11.00000 0.03307 0.02532 = 0.03968 0.01285 0.01758 0.01259 AFIX 43 H40A 2 -0.236652 0.703514 0.561049 11.00000 -1.20000 AFIX 0 C41 1 -0.067171 0.676594 0.537861 11.00000 0.03551 0.02430 = 0.02779 0.00798 0.01361 0.01014 AFIX 43 H41A 2 -0.102532 0.654663 0.487136 11.00000 -1.20000 AFIX 0 C42 1 0.552492 0.421798 0.124852 11.00000 0.01786 0.02126 = 0.01778 0.00404 0.00332 0.00325 AFIX 43 H42A 2 0.465155 0.424984 0.104141 11.00000 -1.20000 AFIX 0 C43 1 0.630677 0.394230 0.080140 11.00000 0.02346 0.02447 = 0.01578 0.00386 0.00557 0.00535 AFIX 43 H43A 2 0.596994 0.379554 0.029623 11.00000 -1.20000 AFIX 0 C44 1 0.759089 0.387778 0.108737 11.00000 0.02311 0.01545 = 0.02067 0.00472 0.00941 0.00500 C45 1 0.799568 0.406952 0.183393 11.00000 0.01982 0.02097 = 0.02229 0.00829 0.00603 0.00810 AFIX 43 H45A 2 0.884577 0.400421 0.205489 11.00000 -1.20000 AFIX 0 C46 1 0.717023 0.435246 0.225113 11.00000 0.02101 0.01872 = 0.01630 0.00564 0.00482 0.00518 AFIX 43 H46A 2 0.747258 0.448787 0.275746 11.00000 -1.20000 AFIX 0 C47 1 0.851611 0.364973 0.065971 11.00000 0.02457 0.02070 = 0.02509 0.00728 0.01096 0.01002 AFIX 43 H47A 2 0.928712 0.346551 0.088964 11.00000 -1.20000 AFIX 0 C48 1 0.836862 0.367860 -0.002495 11.00000 0.01908 0.01882 = 0.02230 0.00246 0.00653 0.00298 AFIX 43 H48A 2 0.757778 0.383333 -0.025593 11.00000 -1.20000 AFIX 0 C49 1 0.930349 0.349571 -0.045944 11.00000 0.02374 0.01424 = 0.02169 0.00319 0.01010 0.00235 C50 1 0.893450 0.346607 -0.118725 11.00000 0.02308 0.02497 = 0.02210 0.00331 0.00624 0.00259 AFIX 43 H50A 2 0.809585 0.357248 -0.138906 11.00000 -1.20000 AFIX 0 C51 1 0.978122 0.328264 -0.161877 11.00000 0.03282 0.02811 = 0.02007 0.00304 0.01115 0.00340 AFIX 43 H51A 2 0.951424 0.325984 -0.211378 11.00000 -1.20000 AFIX 0 C52 1 1.100870 0.313287 -0.133527 11.00000 0.03429 0.02229 = 0.02824 0.00530 0.01926 0.00776 AFIX 43 H52A 2 1.158245 0.300120 -0.163319 11.00000 -1.20000 AFIX 0 C53 1 1.139352 0.317699 -0.061079 11.00000 0.02960 0.02292 = 0.03214 0.01041 0.01540 0.01185 AFIX 43 H53A 2 1.223976 0.308265 -0.041093 11.00000 -1.20000 AFIX 0 C54 1 1.055387 0.335756 -0.017592 11.00000 0.02982 0.02060 = 0.02332 0.00822 0.01123 0.00866 AFIX 43 H54A 2 1.083091 0.338773 0.031973 11.00000 -1.20000 HKLF 4 REM AW1402_120K in P-1, WITT/KHUSNIYAROV, Co-Redox-Isomer-Komplex REM R1 = 0.0348 for 9566 Fo > 4sig(Fo) and 0.0434 for all 11179 data REM 550 parameters refined using 0 restraints END WGHT 0.0416 1.0901 REM Highest difference peak 0.480, deepest hole -0.368, 1-sigma level 0.051 Q1 1 0.3835 -0.1162 0.3118 11.00000 0.05 0.48 Q2 1 0.5369 0.0549 0.4227 11.00000 0.05 0.47 Q3 1 -0.0020 0.6547 0.5431 11.00000 0.05 0.43 Q4 1 0.5793 0.7005 0.2370 11.00000 0.05 0.41 Q5 1 0.5746 0.4993 0.2714 11.00000 0.05 0.41 Q6 1 0.2763 -0.0103 0.3962 11.00000 0.05 0.40 Q7 1 0.7912 0.8425 0.3216 11.00000 0.05 0.39 Q8 1 0.0641 0.6746 0.6052 11.00000 0.05 0.39 Q9 1 0.2041 0.5813 0.3716 11.00000 0.05 0.38 Q10 1 0.2147 0.1334 0.1731 11.00000 0.05 0.37 Q11 1 0.7779 0.4056 0.1456 11.00000 0.05 0.36 Q12 1 0.9988 0.3577 -0.0280 11.00000 0.05 0.36 Q13 1 0.3934 0.0560 0.3360 11.00000 0.05 0.36 Q14 1 0.6737 0.7763 0.2891 11.00000 0.05 0.35 Q15 1 0.1222 0.1572 0.1361 11.00000 0.05 0.35 Q16 1 0.0646 0.6242 0.4813 11.00000 0.05 0.35 Q17 1 0.3207 0.0939 0.2888 11.00000 0.05 0.35 Q18 1 0.3957 0.2847 0.2705 11.00000 0.05 0.35 Q19 1 0.8867 0.8178 0.3517 11.00000 0.05 0.35 Q20 1 0.3950 0.4824 0.2456 11.00000 0.05 0.34 ; _cod_data_source_file c5sc00130g2.cif _cod_data_source_block aw1402_120k _cod_depositor_comments 'Adding full bibliography for 1519926--1519929.cif.' _cod_original_sg_symbol_Hall -P1 _cod_original_sg_symbol_H-M P-1 _cod_database_code 1519926 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Co1 Co 0.485284(17) 0.491487(15) 0.257729(9) 0.01388(6) Uani 1 1 d . O1 O 0.42718(9) 0.58271(8) 0.19492(5) 0.01702(19) Uani 1 1 d . O2 O 0.62879(9) 0.63322(8) 0.30665(5) 0.01601(19) Uani 1 1 d . O3 O 0.54340(9) 0.40536(8) 0.32056(5) 0.01629(19) Uani 1 1 d . O4 O 0.34695(9) 0.35677(8) 0.20518(5) 0.01517(19) Uani 1 1 d . N1 N 0.37568(11) 0.53712(10) 0.31902(6) 0.0174(2) Uani 1 1 d . N2 N 0.59553(11) 0.44432(10) 0.19672(6) 0.0163(2) Uani 1 1 d . C1 C 0.51518(13) 0.68583(12) 0.20946(7) 0.0150(3) Uani 1 1 d . C2 C 0.50372(13) 0.76733(12) 0.16749(7) 0.0165(3) Uani 1 1 d . H2A H 0.4284 0.7486 0.1274 0.020 Uiso 1 1 calc R C3 C 0.60155(13) 0.87383(12) 0.18462(7) 0.0149(2) Uani 1 1 d . C4 C 0.71309(13) 0.89945(12) 0.24575(7) 0.0160(3) Uani 1 1 d . H4A H 0.7806 0.9730 0.2566 0.019 Uiso 1 1 calc R C5 C 0.72963(13) 0.82543(12) 0.28978(7) 0.0148(2) Uani 1 1 d . C6 C 0.62771(13) 0.71386(12) 0.27138(7) 0.0146(2) Uani 1 1 d . C7 C 0.59599(13) 0.96471(12) 0.14031(7) 0.0168(3) Uani 1 1 d . C8 C 0.60066(16) 1.08378(13) 0.18854(8) 0.0249(3) Uani 1 1 d . H8A H 0.5229 1.0730 0.2084 0.037 Uiso 1 1 calc R H8B H 0.5991 1.1423 0.1601 0.037 Uiso 1 1 calc R H8C H 0.6829 1.1121 0.2279 0.037 Uiso 1 1 calc R C9 C 0.71662(16) 0.98124(15) 0.10845(9) 0.0287(3) Uani 1 1 d . H9A H 0.7131 0.9051 0.0776 0.043 Uiso 1 1 calc R H9B H 0.7995 1.0096 0.1474 0.043 Uiso 1 1 calc R H9C H 0.7144 1.0395 0.0800 0.043 Uiso 1 1 calc R C10 C 0.46812(15) 0.92452(14) 0.07889(8) 0.0261(3) Uani 1 1 d . H10A H 0.3902 0.9144 0.0986 0.039 Uiso 1 1 calc R H10B H 0.4633 0.8487 0.0471 0.039 Uiso 1 1 calc R H10C H 0.4688 0.9846 0.0515 0.039 Uiso 1 1 calc R C11 C 0.84934(13) 0.85703(12) 0.35512(7) 0.0170(3) Uani 1 1 d . C12 C 0.92686(14) 0.76454(13) 0.34575(8) 0.0237(3) Uani 1 1 d . H12A H 0.8673 0.6853 0.3401 0.036 Uiso 1 1 calc R H12B H 1.0025 0.7839 0.3882 0.036 Uiso 1 1 calc R H12C H 0.9602 0.7655 0.3030 0.036 Uiso 1 1 calc R C13 C 0.94611(15) 0.97900(14) 0.36476(9) 0.0290(3) Uani 1 1 d . H13A H 0.8992 1.0398 0.3707 0.043 Uiso 1 1 calc R H13B H 0.9804 0.9792 0.3223 0.043 Uiso 1 1 calc R H13C H 1.0209 0.9963 0.4074 0.043 Uiso 1 1 calc R C14 C 0.80200(15) 0.85862(14) 0.42385(8) 0.0254(3) Uani 1 1 d . H14A H 0.7527 0.9176 0.4300 0.038 Uiso 1 1 calc R H14B H 0.8798 0.8795 0.4654 0.038 Uiso 1 1 calc R H14C H 0.7434 0.7798 0.4200 0.038 Uiso 1 1 calc R C15 C 0.45701(12) 0.29503(11) 0.30033(7) 0.0140(2) Uani 1 1 d . C16 C 0.46579(13) 0.21132(12) 0.33955(7) 0.0161(3) Uani 1 1 d . H16A H 0.5321 0.2325 0.3840 0.019 Uiso 1 1 calc R C17 C 0.37802(13) 0.09627(12) 0.31423(7) 0.0153(3) Uani 1 1 d . C18 C 0.28360(13) 0.06760(12) 0.24822(7) 0.0156(3) Uani 1 1 d . H18A H 0.2257 -0.0113 0.2300 0.019 Uiso 1 1 calc R C19 C 0.27002(12) 0.14990(12) 0.20738(7) 0.0139(2) Uani 1 1 d . C20 C 0.35496(12) 0.26616(11) 0.23583(7) 0.0134(2) Uani 1 1 d . C21 C 0.38848(14) 0.00641(12) 0.35937(7) 0.0185(3) Uani 1 1 d . C22 C 0.53097(17) -0.00282(17) 0.37730(10) 0.0352(4) Uani 1 1 d . H22A H 0.5545 -0.0305 0.3327 0.053 Uiso 1 1 calc R H22B H 0.5371 -0.0593 0.4068 0.053 Uiso 1 1 calc R H22C H 0.5929 0.0754 0.4039 0.053 Uiso 1 1 calc R C23 C 0.35171(19) 0.04793(16) 0.42914(9) 0.0337(4) Uani 1 1 d . H23A H 0.3588 -0.0089 0.4583 0.051 Uiso 1 1 calc R H23B H 0.2597 0.0530 0.4179 0.051 Uiso 1 1 calc R H23C H 0.4130 0.1264 0.4560 0.051 Uiso 1 1 calc R C24 C 0.2952(2) -0.11796(15) 0.32020(10) 0.0391(4) Uani 1 1 d . H24A H 0.3171 -0.1459 0.2751 0.059 Uiso 1 1 calc R H24B H 0.2023 -0.1154 0.3097 0.059 Uiso 1 1 calc R H24C H 0.3065 -0.1724 0.3506 0.059 Uiso 1 1 calc R C25 C 0.16780(13) 0.11541(12) 0.13420(7) 0.0159(3) Uani 1 1 d . C26 C 0.06561(13) 0.18602(13) 0.13757(8) 0.0209(3) Uani 1 1 d . H26A H 0.0190 0.1678 0.1738 0.031 Uiso 1 1 calc R H26B H 0.0005 0.1640 0.0905 0.031 Uiso 1 1 calc R H26C H 0.1121 0.2713 0.1505 0.031 Uiso 1 1 calc R C27 C 0.09082(15) -0.01678(13) 0.11069(8) 0.0268(3) Uani 1 1 d . H27A H 0.0441 -0.0368 0.1465 0.040 Uiso 1 1 calc R H27B H 0.1535 -0.0639 0.1063 0.040 Uiso 1 1 calc R H27C H 0.0255 -0.0343 0.0641 0.040 Uiso 1 1 calc R C28 C 0.23961(14) 0.14320(13) 0.07682(7) 0.0216(3) Uani 1 1 d . H28A H 0.2901 0.2276 0.0908 0.032 Uiso 1 1 calc R H28B H 0.1734 0.1249 0.0305 0.032 Uiso 1 1 calc R H28C H 0.3012 0.0948 0.0726 0.032 Uiso 1 1 calc R C29 C 0.42462(15) 0.56981(14) 0.39079(8) 0.0239(3) Uani 1 1 d . H29A H 0.5150 0.5737 0.4108 0.029 Uiso 1 1 calc R C30 C 0.34798(16) 0.59799(14) 0.43651(8) 0.0264(3) Uani 1 1 d . H30A H 0.3860 0.6209 0.4870 0.032 Uiso 1 1 calc R C31 C 0.21472(15) 0.59287(13) 0.40847(8) 0.0222(3) Uani 1 1 d . C32 C 0.16659(15) 0.56020(13) 0.33389(8) 0.0225(3) Uani 1 1 d . H32A H 0.0770 0.5567 0.3122 0.027 Uiso 1 1 calc R C33 C 0.24843(14) 0.53287(12) 0.29129(8) 0.0203(3) Uani 1 1 d . H33A H 0.2133 0.5103 0.2405 0.024 Uiso 1 1 calc R C34 C 0.12415(15) 0.61888(13) 0.45230(8) 0.0242(3) Uani 1 1 d . H34A H 0.0353 0.6119 0.4272 0.029 Uiso 1 1 calc R C35 C 0.15456(16) 0.65109(14) 0.52343(9) 0.0266(3) Uani 1 1 d . H35A H 0.2429 0.6565 0.5485 0.032 Uiso 1 1 calc R C36 C 0.06444(16) 0.67936(13) 0.56727(8) 0.0242(3) Uani 1 1 d . C37 C 0.11372(17) 0.71132(14) 0.64175(9) 0.0278(3) Uani 1 1 d . H37A H 0.2031 0.7135 0.6629 0.033 Uiso 1 1 calc R C38 C 0.03310(18) 0.73995(15) 0.68534(9) 0.0310(4) Uani 1 1 d . H38A H 0.0679 0.7617 0.7361 0.037 Uiso 1 1 calc R C39 C -0.09713(18) 0.73729(14) 0.65589(9) 0.0307(4) Uani 1 1 d . H39A H -0.1517 0.7570 0.6861 0.037 Uiso 1 1 calc R C40 C -0.14724(17) 0.70552(14) 0.58184(10) 0.0301(3) Uani 1 1 d . H40A H -0.2367 0.7035 0.5610 0.036 Uiso 1 1 calc R C41 C -0.06717(17) 0.67659(14) 0.53786(9) 0.0279(3) Uani 1 1 d . H41A H -0.1025 0.6547 0.4871 0.034 Uiso 1 1 calc R C42 C 0.55249(14) 0.42180(13) 0.12485(7) 0.0198(3) Uani 1 1 d . H42A H 0.4652 0.4250 0.1041 0.024 Uiso 1 1 calc R C43 C 0.63068(14) 0.39423(13) 0.08014(8) 0.0217(3) Uani 1 1 d . H43A H 0.5970 0.3796 0.0296 0.026 Uiso 1 1 calc R C44 C 0.75909(14) 0.38778(12) 0.10874(8) 0.0193(3) Uani 1 1 d . C45 C 0.79957(14) 0.40695(13) 0.18339(8) 0.0202(3) Uani 1 1 d . H45A H 0.8846 0.4004 0.2055 0.024 Uiso 1 1 calc R C46 C 0.71702(14) 0.43525(12) 0.22511(7) 0.0186(3) Uani 1 1 d . H46A H 0.7473 0.4488 0.2757 0.022 Uiso 1 1 calc R C47 C 0.85161(15) 0.36497(13) 0.06597(8) 0.0220(3) Uani 1 1 d . H47A H 0.9287 0.3466 0.0890 0.026 Uiso 1 1 calc R C48 C 0.83686(14) 0.36786(13) -0.00249(8) 0.0208(3) Uani 1 1 d . H48A H 0.7578 0.3833 -0.0256 0.025 Uiso 1 1 calc R C49 C 0.93035(14) 0.34957(12) -0.04594(8) 0.0200(3) Uani 1 1 d . C50 C 0.89345(15) 0.34661(13) -0.11872(8) 0.0246(3) Uani 1 1 d . H50A H 0.8096 0.3572 -0.1389 0.029 Uiso 1 1 calc R C51 C 0.97812(16) 0.32826(14) -0.16188(8) 0.0278(3) Uani 1 1 d . H51A H 0.9514 0.3260 -0.2114 0.033 Uiso 1 1 calc R C52 C 1.10087(16) 0.31329(14) -0.13353(9) 0.0268(3) Uani 1 1 d . H52A H 1.1582 0.3001 -0.1633 0.032 Uiso 1 1 calc R C53 C 1.13935(16) 0.31770(14) -0.06108(9) 0.0259(3) Uani 1 1 d . H53A H 1.2240 0.3083 -0.0411 0.031 Uiso 1 1 calc R C54 C 1.05539(15) 0.33576(13) -0.01759(8) 0.0233(3) Uani 1 1 d . H54A H 1.0831 0.3388 0.0320 0.028 Uiso 1 1 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.01437(9) 0.01274(9) 0.01312(9) 0.00295(7) 0.00340(6) 0.00187(6) O1 0.0162(4) 0.0146(5) 0.0178(5) 0.0044(4) 0.0023(4) 0.0016(4) O2 0.0171(4) 0.0144(5) 0.0153(5) 0.0045(4) 0.0033(4) 0.0027(4) O3 0.0162(4) 0.0153(5) 0.0139(4) 0.0033(4) 0.0013(3) 0.0008(4) O4 0.0165(4) 0.0133(4) 0.0139(4) 0.0042(4) 0.0020(3) 0.0023(3) N1 0.0188(5) 0.0146(5) 0.0177(6) 0.0027(4) 0.0060(4) 0.0027(4) N2 0.0174(5) 0.0135(5) 0.0165(5) 0.0036(4) 0.0045(4) 0.0021(4) C1 0.0139(6) 0.0153(6) 0.0155(6) 0.0024(5) 0.0051(5) 0.0035(5) C2 0.0150(6) 0.0183(7) 0.0149(6) 0.0043(5) 0.0022(5) 0.0041(5) C3 0.0159(6) 0.0158(6) 0.0138(6) 0.0033(5) 0.0058(5) 0.0052(5) C4 0.0158(6) 0.0136(6) 0.0166(6) 0.0030(5) 0.0038(5) 0.0021(5) C5 0.0148(6) 0.0149(6) 0.0135(6) 0.0014(5) 0.0038(5) 0.0039(5) C6 0.0160(6) 0.0155(6) 0.0131(6) 0.0029(5) 0.0054(5) 0.0051(5) C7 0.0178(6) 0.0180(7) 0.0163(6) 0.0073(5) 0.0057(5) 0.0049(5) C8 0.0333(8) 0.0189(7) 0.0240(7) 0.0067(6) 0.0073(6) 0.0097(6) C9 0.0293(8) 0.0368(9) 0.0321(9) 0.0193(7) 0.0192(7) 0.0138(7) C10 0.0279(8) 0.0254(8) 0.0232(7) 0.0117(6) 0.0000(6) 0.0056(6) C11 0.0164(6) 0.0161(6) 0.0157(6) 0.0029(5) 0.0007(5) 0.0033(5) C12 0.0193(7) 0.0254(8) 0.0250(7) 0.0046(6) 0.0024(6) 0.0085(6) C13 0.0248(7) 0.0215(8) 0.0291(8) 0.0065(6) -0.0070(6) -0.0024(6) C14 0.0284(8) 0.0305(8) 0.0153(7) 0.0028(6) 0.0028(6) 0.0102(6) C15 0.0138(6) 0.0141(6) 0.0134(6) 0.0019(5) 0.0046(5) 0.0032(5) C16 0.0162(6) 0.0197(7) 0.0118(6) 0.0035(5) 0.0029(5) 0.0052(5) C17 0.0170(6) 0.0176(6) 0.0138(6) 0.0061(5) 0.0058(5) 0.0066(5) C18 0.0154(6) 0.0146(6) 0.0157(6) 0.0036(5) 0.0036(5) 0.0031(5) C19 0.0137(6) 0.0158(6) 0.0123(6) 0.0030(5) 0.0041(5) 0.0041(5) C20 0.0143(6) 0.0148(6) 0.0126(6) 0.0043(5) 0.0057(5) 0.0047(5) C21 0.0216(7) 0.0193(7) 0.0162(6) 0.0083(5) 0.0048(5) 0.0060(5) C22 0.0330(9) 0.0445(10) 0.0427(10) 0.0270(8) 0.0141(8) 0.0220(8) C23 0.0468(10) 0.0388(10) 0.0294(9) 0.0194(7) 0.0217(8) 0.0195(8) C24 0.0550(11) 0.0214(8) 0.0331(9) 0.0142(7) -0.0021(8) 0.0029(8) C25 0.0156(6) 0.0146(6) 0.0146(6) 0.0027(5) 0.0006(5) 0.0029(5) C26 0.0160(6) 0.0242(7) 0.0220(7) 0.0065(6) 0.0024(5) 0.0066(5) C27 0.0273(7) 0.0172(7) 0.0244(8) 0.0036(6) -0.0081(6) 0.0000(6) C28 0.0222(7) 0.0262(8) 0.0142(6) 0.0026(6) 0.0028(5) 0.0068(6) C29 0.0217(7) 0.0261(8) 0.0199(7) 0.0008(6) 0.0049(6) 0.0046(6) C30 0.0286(8) 0.0296(8) 0.0180(7) 0.0007(6) 0.0066(6) 0.0073(6) C31 0.0266(7) 0.0154(7) 0.0271(8) 0.0054(6) 0.0117(6) 0.0068(5) C32 0.0223(7) 0.0206(7) 0.0260(7) 0.0063(6) 0.0076(6) 0.0081(6) C33 0.0211(7) 0.0178(7) 0.0212(7) 0.0047(5) 0.0055(5) 0.0049(5) C34 0.0260(7) 0.0223(7) 0.0276(8) 0.0067(6) 0.0101(6) 0.0103(6) C35 0.0251(7) 0.0256(8) 0.0273(8) 0.0026(6) 0.0082(6) 0.0063(6) C36 0.0302(8) 0.0170(7) 0.0276(8) 0.0058(6) 0.0137(6) 0.0058(6) C37 0.0331(8) 0.0241(8) 0.0294(8) 0.0076(6) 0.0132(7) 0.0091(6) C38 0.0452(10) 0.0270(8) 0.0270(8) 0.0090(7) 0.0191(7) 0.0121(7) C39 0.0437(9) 0.0231(8) 0.0370(9) 0.0120(7) 0.0282(8) 0.0129(7) C40 0.0331(8) 0.0253(8) 0.0397(9) 0.0128(7) 0.0176(7) 0.0126(7) C41 0.0355(8) 0.0243(8) 0.0278(8) 0.0080(6) 0.0136(7) 0.0101(6) C42 0.0179(6) 0.0213(7) 0.0178(7) 0.0040(5) 0.0033(5) 0.0033(5) C43 0.0235(7) 0.0245(7) 0.0158(7) 0.0039(6) 0.0056(5) 0.0054(6) C44 0.0231(7) 0.0155(6) 0.0207(7) 0.0047(5) 0.0094(5) 0.0050(5) C45 0.0198(6) 0.0210(7) 0.0223(7) 0.0083(6) 0.0060(5) 0.0081(5) C46 0.0210(6) 0.0187(7) 0.0163(6) 0.0056(5) 0.0048(5) 0.0052(5) C47 0.0246(7) 0.0207(7) 0.0251(7) 0.0073(6) 0.0110(6) 0.0100(6) C48 0.0191(6) 0.0188(7) 0.0223(7) 0.0025(6) 0.0065(5) 0.0030(5) C49 0.0237(7) 0.0142(6) 0.0217(7) 0.0032(5) 0.0101(6) 0.0023(5) C50 0.0231(7) 0.0250(8) 0.0221(7) 0.0033(6) 0.0062(6) 0.0026(6) C51 0.0328(8) 0.0281(8) 0.0201(7) 0.0030(6) 0.0112(6) 0.0034(6) C52 0.0343(8) 0.0223(8) 0.0282(8) 0.0053(6) 0.0193(7) 0.0078(6) C53 0.0296(8) 0.0229(8) 0.0321(8) 0.0104(6) 0.0154(7) 0.0119(6) C54 0.0298(8) 0.0206(7) 0.0233(7) 0.0082(6) 0.0112(6) 0.0087(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' 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' Co Co 0.3494 0.9721 '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 O4 Co1 O3 89.31(4) O4 Co1 O1 91.73(4) O3 Co1 O1 178.81(4) O4 Co1 O2 176.51(4) O3 Co1 O2 93.56(4) O1 Co1 O2 85.43(4) O4 Co1 N1 90.80(4) O3 Co1 N1 88.57(5) O1 Co1 N1 90.83(5) O2 Co1 N1 91.26(4) O4 Co1 N2 89.03(4) O3 Co1 N2 90.83(4) O1 Co1 N2 89.77(4) O2 Co1 N2 88.94(4) N1 Co1 N2 179.38(5) C1 O1 Co1 110.51(8) C6 O2 Co1 110.75(8) C15 O3 Co1 108.51(8) C20 O4 Co1 109.30(8) C33 N1 C29 118.40(13) C33 N1 Co1 121.15(10) C29 N1 Co1 120.41(10) C46 N2 C42 118.26(12) C46 N2 Co1 121.03(9) C42 N2 Co1 120.70(9) O1 C1 C2 122.64(12) O1 C1 C6 116.65(12) C2 C1 C6 120.71(12) C3 C2 C1 119.94(12) C3 C2 H2A 120.0 C1 C2 H2A 120.0 C2 C3 C4 118.52(12) C2 C3 C7 122.33(12) C4 C3 C7 119.15(11) C5 C4 C3 124.73(12) C5 C4 H4A 117.6 C3 C4 H4A 117.6 C4 C5 C6 116.58(12) C4 C5 C11 123.03(12) C6 C5 C11 120.39(11) O2 C6 C5 124.49(12) O2 C6 C1 116.00(11) C5 C6 C1 119.51(12) C10 C7 C3 111.96(11) C10 C7 C9 108.67(12) C3 C7 C9 108.63(11) C10 C7 C8 108.02(12) C3 C7 C8 109.78(11) C9 C7 C8 109.76(12) C7 C8 H8A 109.5 C7 C8 H8B 109.5 H8A C8 H8B 109.5 C7 C8 H8C 109.5 H8A C8 H8C 109.5 H8B C8 H8C 109.5 C7 C9 H9A 109.5 C7 C9 H9B 109.5 H9A C9 H9B 109.5 C7 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C7 C10 H10A 109.5 C7 C10 H10B 109.5 H10A C10 H10B 109.5 C7 C10 H10C 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 C5 C11 C13 111.96(11) C5 C11 C14 110.27(11) C13 C11 C14 107.98(12) C5 C11 C12 109.52(11) C13 C11 C12 107.74(12) C14 C11 C12 109.30(12) C11 C12 H12A 109.5 C11 C12 H12B 109.5 H12A C12 H12B 109.5 C11 C12 H12C 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 C11 C13 H13A 109.5 C11 C13 H13B 109.5 H13A C13 H13B 109.5 C11 C13 H13C 109.5 H13A C13 H13C 109.5 H13B C13 H13C 109.5 C11 C14 H14A 109.5 C11 C14 H14B 109.5 H14A C14 H14B 109.5 C11 C14 H14C 109.5 H14A C14 H14C 109.5 H14B C14 H14C 109.5 O3 C15 C16 122.97(11) O3 C15 C20 116.85(11) C16 C15 C20 120.18(12) C15 C16 C17 120.63(12) C15 C16 H16A 119.7 C17 C16 H16A 119.7 C18 C17 C16 118.14(12) C18 C17 C21 122.40(12) C16 C17 C21 119.46(11) C17 C18 C19 123.06(12) C17 C18 H18A 118.5 C19 C18 H18A 118.5 C20 C19 C18 117.51(11) C20 C19 C25 120.45(11) C18 C19 C25 122.04(11) O4 C20 C19 124.07(11) O4 C20 C15 115.71(11) C19 C20 C15 120.22(12) C22 C21 C24 107.63(14) C22 C21 C23 109.20(13) C24 C21 C23 108.34(14) C22 C21 C17 110.03(12) C24 C21 C17 112.39(12) C23 C21 C17 109.18(12) C21 C22 H22A 109.5 C21 C22 H22B 109.5 H22A C22 H22B 109.5 C21 C22 H22C 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 C21 C23 H23A 109.5 C21 C23 H23B 109.5 H23A C23 H23B 109.5 C21 C23 H23C 109.5 H23A C23 H23C 109.5 H23B C23 H23C 109.5 C21 C24 H24A 109.5 C21 C24 H24B 109.5 H24A C24 H24B 109.5 C21 C24 H24C 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 C27 C25 C19 112.42(11) C27 C25 C26 107.80(11) C19 C25 C26 109.69(11) C27 C25 C28 107.88(12) C19 C25 C28 109.69(11) C26 C25 C28 109.30(11) C25 C26 H26A 109.5 C25 C26 H26B 109.5 H26A C26 H26B 109.5 C25 C26 H26C 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 C25 C27 H27A 109.5 C25 C27 H27B 109.5 H27A C27 H27B 109.5 C25 C27 H27C 109.5 H27A C27 H27C 109.5 H27B C27 H27C 109.5 C25 C28 H28A 109.5 C25 C28 H28B 109.5 H28A C28 H28B 109.5 C25 C28 H28C 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 N1 C29 C30 122.25(14) N1 C29 H29A 118.9 C30 C29 H29A 118.9 C29 C30 C31 120.07(14) C29 C30 H30A 120.0 C31 C30 H30A 120.0 C32 C31 C30 116.69(13) C32 C31 C34 118.94(13) C30 C31 C34 124.37(14) C33 C32 C31 120.29(14) C33 C32 H32A 119.9 C31 C32 H32A 119.9 N1 C33 C32 122.29(13) N1 C33 H33A 118.9 C32 C33 H33A 118.9 C35 C34 C31 126.24(15) C35 C34 H34A 116.9 C31 C34 H34A 116.9 C34 C35 C36 126.18(15) C34 C35 H35A 116.9 C36 C35 H35A 116.9 C37 C36 C41 118.49(15) C37 C36 C35 118.25(14) C41 C36 C35 123.25(14) C38 C37 C36 120.39(16) C38 C37 H37A 119.8 C36 C37 H37A 119.8 C39 C38 C37 120.86(16) C39 C38 H38A 119.6 C37 C38 H38A 119.6 C38 C39 C40 119.23(15) C38 C39 H39A 120.4 C40 C39 H39A 120.4 C39 C40 C41 120.23(16) C39 C40 H40A 119.9 C41 C40 H40A 119.9 C40 C41 C36 120.80(15) C40 C41 H41A 119.6 C36 C41 H41A 119.6 N2 C42 C43 122.31(13) N2 C42 H42A 118.8 C43 C42 H42A 118.8 C42 C43 C44 120.35(13) C42 C43 H43A 119.8 C44 C43 H43A 119.8 C43 C44 C45 116.26(13) C43 C44 C47 124.23(13) C45 C44 C47 119.50(13) C46 C45 C44 120.47(13) C46 C45 H45A 119.8 C44 C45 H45A 119.8 N2 C46 C45 122.27(13) N2 C46 H46A 118.9 C45 C46 H46A 118.9 C48 C47 C44 125.53(14) C48 C47 H47A 117.2 C44 C47 H47A 117.2 C47 C48 C49 126.70(14) C47 C48 H48A 116.7 C49 C48 H48A 116.7 C50 C49 C54 118.30(13) C50 C49 C48 118.76(13) C54 C49 C48 122.95(13) C51 C50 C49 120.63(14) C51 C50 H50A 119.7 C49 C50 H50A 119.7 C52 C51 C50 120.63(15) C52 C51 H51A 119.7 C50 C51 H51A 119.7 C51 C52 C53 119.23(14) C51 C52 H52A 120.4 C53 C52 H52A 120.4 C54 C53 C52 120.55(15) C54 C53 H53A 119.7 C52 C53 H53A 119.7 C53 C54 C49 120.65(14) C53 C54 H54A 119.7 C49 C54 H54A 119.7 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Co1 O4 1.8538(9) Co1 O3 1.8627(9) Co1 O1 1.9095(9) Co1 O2 1.9158(9) Co1 N1 1.9378(12) Co1 N2 1.9450(12) O1 C1 1.3001(16) O2 C6 1.2971(16) O3 C15 1.3491(15) O4 C20 1.3535(15) N1 C33 1.3396(18) N1 C29 1.3425(18) N2 C46 1.3405(17) N2 C42 1.3445(18) C1 C2 1.4087(18) C1 C6 1.4432(18) C2 C3 1.3732(18) C2 H2A 0.9500 C3 C4 1.4311(18) C3 C7 1.5278(18) C4 C5 1.3723(18) C4 H4A 0.9500 C5 C6 1.4348(18) C5 C11 1.5260(17) C7 C10 1.5271(19) C7 C9 1.5339(19) C7 C8 1.535(2) C8 H8A 0.9800 C8 H8B 0.9800 C8 H8C 0.9800 C9 H9A 0.9800 C9 H9B 0.9800 C9 H9C 0.9800 C10 H10A 0.9800 C10 H10B 0.9800 C10 H10C 0.9800 C11 C13 1.5275(19) C11 C14 1.538(2) C11 C12 1.5389(19) C12 H12A 0.9800 C12 H12B 0.9800 C12 H12C 0.9800 C13 H13A 0.9800 C13 H13B 0.9800 C13 H13C 0.9800 C14 H14A 0.9800 C14 H14B 0.9800 C14 H14C 0.9800 C15 C16 1.3898(18) C15 C20 1.4121(17) C16 C17 1.3968(19) C16 H16A 0.9500 C17 C18 1.3928(18) C17 C21 1.5347(18) C18 C19 1.4045(18) C18 H18A 0.9500 C19 C20 1.4003(18) C19 C25 1.5290(17) C21 C22 1.524(2) C21 C24 1.528(2) C21 C23 1.529(2) C22 H22A 0.9800 C22 H22B 0.9800 C22 H22C 0.9800 C23 H23A 0.9800 C23 H23B 0.9800 C23 H23C 0.9800 C24 H24A 0.9800 C24 H24B 0.9800 C24 H24C 0.9800 C25 C27 1.5287(19) C25 C26 1.5358(18) C25 C28 1.5360(19) C26 H26A 0.9800 C26 H26B 0.9800 C26 H26C 0.9800 C27 H27A 0.9800 C27 H27B 0.9800 C27 H27C 0.9800 C28 H28A 0.9800 C28 H28B 0.9800 C28 H28C 0.9800 C29 C30 1.382(2) C29 H29A 0.9500 C30 C31 1.397(2) C30 H30A 0.9500 C31 C32 1.393(2) C31 C34 1.470(2) C32 C33 1.381(2) C32 H32A 0.9500 C33 H33A 0.9500 C34 C35 1.325(2) C34 H34A 0.9500 C35 C36 1.473(2) C35 H35A 0.9500 C36 C37 1.392(2) C36 C41 1.394(2) C37 C38 1.388(2) C37 H37A 0.9500 C38 C39 1.381(2) C38 H38A 0.9500 C39 C40 1.385(2) C39 H39A 0.9500 C40 C41 1.389(2) C40 H40A 0.9500 C41 H41A 0.9500 C42 C43 1.379(2) C42 H42A 0.9500 C43 C44 1.396(2) C43 H43A 0.9500 C44 C45 1.399(2) C44 C47 1.4635(19) C45 C46 1.378(2) C45 H45A 0.9500 C46 H46A 0.9500 C47 C48 1.333(2) C47 H47A 0.9500 C48 C49 1.4696(19) C48 H48A 0.9500 C49 C50 1.396(2) C49 C54 1.398(2) C50 C51 1.388(2) C50 H50A 0.9500 C51 C52 1.382(2) C51 H51A 0.9500 C52 C53 1.387(2) C52 H52A 0.9500 C53 C54 1.386(2) C53 H53A 0.9500 C54 H54A 0.9500 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 O4 Co1 O1 C1 -171.10(9) O2 Co1 O1 C1 6.87(9) N1 Co1 O1 C1 98.07(9) N2 Co1 O1 C1 -82.08(9) O3 Co1 O2 C6 173.41(8) O1 Co1 O2 C6 -7.21(8) N1 Co1 O2 C6 -97.95(9) N2 Co1 O2 C6 82.64(9) O4 Co1 O3 C15 -3.03(8) O2 Co1 O3 C15 178.96(8) N1 Co1 O3 C15 87.79(8) N2 Co1 O3 C15 -92.05(8) O3 Co1 O4 C20 -0.29(8) O1 Co1 O4 C20 -179.71(8) N1 Co1 O4 C20 -88.85(8) N2 Co1 O4 C20 90.55(8) O4 Co1 N1 C33 -45.50(11) O3 Co1 N1 C33 -134.79(11) O1 Co1 N1 C33 46.24(11) O2 Co1 N1 C33 131.69(11) O4 Co1 N1 C29 132.10(11) O3 Co1 N1 C29 42.81(11) O1 Co1 N1 C29 -136.16(11) O2 Co1 N1 C29 -50.71(11) O4 Co1 N2 C46 -126.80(11) O3 Co1 N2 C46 -37.50(11) O1 Co1 N2 C46 141.47(11) O2 Co1 N2 C46 56.04(11) O4 Co1 N2 C42 54.28(11) O3 Co1 N2 C42 143.57(11) O1 Co1 N2 C42 -37.45(11) O2 Co1 N2 C42 -122.89(11) Co1 O1 C1 C2 174.35(10) Co1 O1 C1 C6 -5.36(14) O1 C1 C2 C3 -178.50(12) C6 C1 C2 C3 1.20(19) C1 C2 C3 C4 -0.51(19) C1 C2 C3 C7 178.81(12) C2 C3 C4 C5 -0.7(2) C7 C3 C4 C5 179.92(12) C3 C4 C5 C6 1.2(2) C3 C4 C5 C11 -179.13(12) Co1 O2 C6 C5 -173.38(10) Co1 O2 C6 C1 6.17(14) C4 C5 C6 O2 179.09(12) C11 C5 C6 O2 -0.6(2) C4 C5 C6 C1 -0.44(18) C11 C5 C6 C1 179.86(11) O1 C1 C6 O2 -0.57(17) C2 C1 C6 O2 179.71(12) O1 C1 C6 C5 179.00(11) C2 C1 C6 C5 -0.72(19) C2 C3 C7 C10 2.62(18) C4 C3 C7 C10 -178.07(12) C2 C3 C7 C9 -117.39(14) C4 C3 C7 C9 61.92(16) C2 C3 C7 C8 122.58(14) C4 C3 C7 C8 -58.11(16) C4 C5 C11 C13 -0.06(19) C6 C5 C11 C13 179.61(13) C4 C5 C11 C14 120.18(14) C6 C5 C11 C14 -60.15(16) C4 C5 C11 C12 -119.50(14) C6 C5 C11 C12 60.17(16) Co1 O3 C15 C16 -174.69(10) Co1 O3 C15 C20 5.80(13) O3 C15 C16 C17 -176.59(12) C20 C15 C16 C17 2.91(19) C15 C16 C17 C18 1.15(19) C15 C16 C17 C21 -178.89(12) C16 C17 C18 C19 -2.1(2) C21 C17 C18 C19 177.92(12) C17 C18 C19 C20 -1.01(19) C17 C18 C19 C25 178.48(12) Co1 O4 C20 C19 -176.32(10) Co1 O4 C20 C15 3.57(13) C18 C19 C20 O4 -175.02(11) C25 C19 C20 O4 5.49(19) C18 C19 C20 C15 5.10(18) C25 C19 C20 C15 -174.40(12) O3 C15 C20 O4 -6.50(17) C16 C15 C20 O4 173.97(11) O3 C15 C20 C19 173.39(11) C16 C15 C20 C19 -6.14(19) C18 C17 C21 C22 125.90(15) C16 C17 C21 C22 -54.05(17) C18 C17 C21 C24 5.98(19) C16 C17 C21 C24 -173.98(14) C18 C17 C21 C23 -114.26(15) C16 C17 C21 C23 65.78(16) C20 C19 C25 C27 176.53(12) C18 C19 C25 C27 -2.95(18) C20 C19 C25 C26 -63.55(16) C18 C19 C25 C26 116.98(14) C20 C19 C25 C28 56.50(16) C18 C19 C25 C28 -122.97(13) C33 N1 C29 C30 0.6(2) Co1 N1 C29 C30 -177.11(12) N1 C29 C30 C31 0.1(2) C29 C30 C31 C32 -0.8(2) C29 C30 C31 C34 178.84(14) C30 C31 C32 C33 1.0(2) C34 C31 C32 C33 -178.67(13) C29 N1 C33 C32 -0.4(2) Co1 N1 C33 C32 177.28(11) C31 C32 C33 N1 -0.4(2) C32 C31 C34 C35 -179.90(15) C30 C31 C34 C35 0.4(3) C31 C34 C35 C36 178.74(14) C34 C35 C36 C37 179.78(16) C34 C35 C36 C41 -0.8(3) C41 C36 C37 C38 -0.2(2) C35 C36 C37 C38 179.33(14) C36 C37 C38 C39 0.0(2) C37 C38 C39 C40 0.0(2) C38 C39 C40 C41 0.1(2) C39 C40 C41 C36 -0.2(2) C37 C36 C41 C40 0.3(2) C35 C36 C41 C40 -179.21(14) C46 N2 C42 C43 -2.4(2) Co1 N2 C42 C43 176.53(11) N2 C42 C43 C44 0.6(2) C42 C43 C44 C45 1.9(2) C42 C43 C44 C47 -176.87(13) C43 C44 C45 C46 -2.5(2) C47 C44 C45 C46 176.30(13) C42 N2 C46 C45 1.8(2) Co1 N2 C46 C45 -177.18(10) C44 C45 C46 N2 0.8(2) C43 C44 C47 C48 12.4(2) C45 C44 C47 C48 -166.39(15) C44 C47 C48 C49 177.65(13) C47 C48 C49 C50 175.05(15) C47 C48 C49 C54 -5.4(2) C54 C49 C50 C51 1.1(2) C48 C49 C50 C51 -179.30(13) C49 C50 C51 C52 -0.4(2) C50 C51 C52 C53 -0.5(2) C51 C52 C53 C54 0.6(2) C52 C53 C54 C49 0.1(2) C50 C49 C54 C53 -1.0(2) C48 C49 C54 C53 179.44(13)