#------------------------------------------------------------------------------ #$Date: 2015-08-08 03:54:26 +0300 (Sat, 08 Aug 2015) $ #$Revision: 153080 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/99/1519927.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_1519927 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 102.162(6) _cell_angle_beta 101.446(5) _cell_angle_gamma 104.036(5) _cell_formula_units_Z 2 _cell_length_a 10.7956(11) _cell_length_b 12.0991(13) _cell_length_c 19.834(2) _cell_measurement_reflns_used 9945 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 26.85 _cell_measurement_theta_min 2.27 _cell_volume 2370.3(4) _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 295(2) _diffrn_detector_area_resol_mean 83.33 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.994 _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 0.0395 _diffrn_reflns_av_sigmaI/netI 0.0267 _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 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 75041 _diffrn_reflns_theta_full 27.00 _diffrn_reflns_theta_max 27.66 _diffrn_reflns_theta_min 1.09 _exptl_absorpt_coefficient_mu 0.408 _exptl_absorpt_correction_T_max 0.746 _exptl_absorpt_correction_T_min 0.708 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS, Bruker-AXS, 2008' _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.208 _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 0.340 _refine_diff_density_min -0.284 _refine_diff_density_rms 0.042 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 832 _refine_ls_number_reflns 10996 _refine_ls_number_restraints 900 _refine_ls_restrained_S_all 1.008 _refine_ls_R_factor_all 0.0765 _refine_ls_R_factor_gt 0.0422 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.5241P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1102 _refine_ls_wR_factor_ref 0.1315 _reflns_number_gt 6741 _reflns_number_total 10996 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL AW1402_295K in P-1, WITT/KHUSNIYAROV, Co-Redox-Isomer-Komplex CELL 0.71073 10.79560 12.09910 19.83370 102.1620 101.4462 104.0357 ZERR 2.00 0.00110 0.00130 0.00210 0.0058 0.0049 0.0048 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. 16 SIMU 0.005 0.01 C22 > C24A SIMU 0.01 0.02 N1 > C41A SIMU 0.01 0.02 N2 > C54A ISOR 0.01 0.02 N2A BOND .5 $h HTAB CONF WPDB -1 LIST 4 FMAP 2 PLAN 20 WGHT 0.060000 0.524100 FVAR 0.10214 0.51512 0.85388 0.85818 CO1 5 0.496065 0.499097 0.251315 11.00000 0.03868 0.02933 = 0.03317 0.00893 0.00486 0.00377 O1 4 0.439793 0.586018 0.187836 11.00000 0.03969 0.03460 = 0.03694 0.00957 0.00128 0.00124 O2 4 0.637350 0.639972 0.299457 11.00000 0.04223 0.03255 = 0.03399 0.01189 0.00309 0.00450 O3 4 0.553897 0.416853 0.314837 11.00000 0.03924 0.03592 = 0.03582 0.00979 -0.00017 0.00035 O4 4 0.356630 0.362292 0.201995 11.00000 0.04169 0.03205 = 0.03401 0.01120 0.00190 0.00413 C1 1 0.524369 0.691016 0.203834 11.00000 0.03409 0.03319 = 0.03284 0.00794 0.00746 0.00683 C2 1 0.513097 0.771619 0.163358 11.00000 0.03818 0.04103 = 0.03248 0.01189 0.00447 0.00892 AFIX 43 H2A 2 0.441454 0.750452 0.121907 11.00000 -1.20000 AFIX 0 C3 1 0.605016 0.880969 0.183292 11.00000 0.03885 0.03711 = 0.03520 0.01437 0.01191 0.01227 C4 1 0.710900 0.910064 0.245914 11.00000 0.03733 0.03138 = 0.04073 0.00986 0.00775 0.00508 AFIX 43 H4A 2 0.774134 0.986029 0.259173 11.00000 -1.20000 AFIX 0 C5 1 0.727906 0.836103 0.288370 11.00000 0.03451 0.03314 = 0.03335 0.00673 0.00542 0.00802 C6 1 0.633460 0.721654 0.266584 11.00000 0.03498 0.03166 = 0.02922 0.00671 0.00760 0.00799 C7 1 0.598325 0.971577 0.140239 11.00000 0.04672 0.04432 = 0.04281 0.02182 0.01485 0.01447 C8 1 0.607820 1.091078 0.188861 11.00000 0.13144 0.04816 = 0.06645 0.02435 0.01921 0.03387 AFIX 33 H8A 2 0.690851 1.119092 0.226718 11.00000 -1.50000 H8B 2 0.532940 1.082334 0.210342 11.00000 -1.50000 H8C 2 0.605762 1.148491 0.160722 11.00000 -1.50000 AFIX 0 C9 1 0.710060 0.983734 0.104636 11.00000 0.10130 0.13711 = 0.12348 0.09682 0.07916 0.06618 AFIX 33 H9A 2 0.702224 0.906594 0.073334 11.00000 -1.50000 H9B 2 0.794815 1.011968 0.141198 11.00000 -1.50000 H9C 2 0.705801 1.040546 0.076224 11.00000 -1.50000 AFIX 0 C10 1 0.468348 0.934488 0.082815 11.00000 0.07658 0.07419 = 0.08860 0.05193 -0.01047 0.01255 AFIX 33 H10A 2 0.458348 0.858318 0.049729 11.00000 -1.50000 H10B 2 0.468245 0.994524 0.056483 11.00000 -1.50000 H10C 2 0.394687 0.926720 0.105225 11.00000 -1.50000 AFIX 0 C11 1 0.840728 0.871846 0.355998 11.00000 0.03982 0.03559 = 0.04083 0.00811 -0.00213 0.00641 C12 1 0.928585 0.790245 0.348021 11.00000 0.04311 0.06017 = 0.06581 0.01643 0.00322 0.01903 AFIX 33 H12A 2 0.965078 0.796692 0.307053 11.00000 -1.50000 H12B 2 0.875753 0.708233 0.340340 11.00000 -1.50000 H12C 2 1.001121 0.813613 0.391569 11.00000 -1.50000 AFIX 0 C13 1 0.926992 0.999292 0.370963 11.00000 0.06530 0.04593 = 0.07680 0.01319 -0.02597 -0.00619 AFIX 33 H13A 2 0.872574 1.053024 0.376436 11.00000 -1.50000 H13B 2 0.966123 1.007195 0.331019 11.00000 -1.50000 H13C 2 0.997617 1.019409 0.415033 11.00000 -1.50000 AFIX 0 C14 1 0.784759 0.861957 0.420443 11.00000 0.07083 0.07464 = 0.03570 0.00403 0.00221 0.02347 AFIX 33 H14A 2 0.728597 0.914135 0.425798 11.00000 -1.50000 H14B 2 0.857796 0.885451 0.463771 11.00000 -1.50000 H14C 2 0.732097 0.779961 0.412968 11.00000 -1.50000 AFIX 0 C15 1 0.467557 0.308353 0.297657 11.00000 0.03565 0.03194 = 0.02931 0.00656 0.00698 0.00680 C16 1 0.478877 0.229080 0.338043 11.00000 0.03824 0.04242 = 0.02911 0.00960 0.00506 0.01005 AFIX 43 H16A 2 0.548413 0.252035 0.380631 11.00000 -1.20000 AFIX 0 C17 1 0.389468 0.116364 0.316815 11.00000 0.04077 0.03616 = 0.03305 0.01304 0.01168 0.01252 C18 1 0.288551 0.086035 0.253582 11.00000 0.03607 0.03214 = 0.04162 0.01286 0.00833 0.00667 AFIX 43 H18A 2 0.227462 0.008825 0.238747 11.00000 -1.20000 AFIX 0 C19 1 0.272685 0.162532 0.211269 11.00000 0.03220 0.03201 = 0.03402 0.00792 0.00635 0.00850 C20 1 0.362378 0.277200 0.235264 11.00000 0.03416 0.03192 = 0.03019 0.00871 0.00817 0.00930 C21 1 0.398266 0.028044 0.361461 11.00000 0.04750 0.04608 = 0.04200 0.02249 0.01285 0.01491 PART 1 C22 1 0.527994 0.069646 0.422588 21.00000 0.08332 0.07669 = 0.07569 0.04935 -0.01934 0.00031 AFIX 33 H22A 2 0.600775 0.055251 0.402862 21.00000 -1.50000 H22B 2 0.516690 0.025490 0.458189 21.00000 -1.50000 H22C 2 0.548384 0.154449 0.445288 21.00000 -1.50000 AFIX 0 C23 1 0.283945 0.004011 0.393365 21.00000 0.10441 0.08529 = 0.11251 0.06977 0.07811 0.05415 AFIX 33 H23A 2 0.218377 -0.070909 0.364434 21.00000 -1.50000 H23B 2 0.243459 0.068410 0.394473 21.00000 -1.50000 H23C 2 0.314834 -0.001269 0.442166 21.00000 -1.50000 AFIX 0 C24 1 0.401022 -0.091808 0.313919 21.00000 0.12177 0.05458 = 0.06769 0.02404 0.02768 0.05005 AFIX 33 H24A 2 0.455242 -0.075831 0.280871 21.00000 -1.50000 H24B 2 0.310658 -0.138914 0.286609 21.00000 -1.50000 H24C 2 0.438891 -0.135737 0.344502 21.00000 -1.50000 AFIX 0 PART 2 C22A 1 0.538113 0.036216 0.390128 -21.00000 0.06400 0.09951 = 0.10627 0.07166 0.02123 0.04643 AFIX 33 H22D 2 0.575200 0.009213 0.350643 -21.00000 -1.50000 H22E 2 0.543947 -0.013724 0.422938 -21.00000 -1.50000 H22F 2 0.588108 0.118588 0.415848 -21.00000 -1.50000 AFIX 0 C23A 1 0.337687 0.067579 0.423661 -21.00000 0.12053 0.08633 = 0.07750 0.06373 0.05956 0.05209 AFIX 33 H23D 2 0.243189 0.056376 0.404578 -21.00000 -1.50000 H23E 2 0.382614 0.151377 0.448266 -21.00000 -1.50000 H23F 2 0.348948 0.019985 0.457472 -21.00000 -1.50000 AFIX 0 C24A 1 0.326715 -0.095292 0.319446 -21.00000 0.14978 0.04454 = 0.08504 0.03866 -0.00157 0.01991 AFIX 33 H24D 2 0.368267 -0.118345 0.281219 -21.00000 -1.50000 H24E 2 0.234258 -0.101543 0.298467 -21.00000 -1.50000 H24F 2 0.330123 -0.147864 0.350760 -21.00000 -1.50000 AFIX 0 PART 0 C25 1 0.163699 0.125277 0.141473 11.00000 0.03801 0.03592 = 0.04130 0.00843 -0.00153 0.00741 C26 1 0.070282 0.202124 0.147579 11.00000 0.03997 0.05941 = 0.06557 0.01917 0.00287 0.01724 AFIX 33 H26A 2 0.030207 0.191970 0.186940 11.00000 -1.50000 H26B 2 0.000553 0.178053 0.102770 11.00000 -1.50000 H26C 2 0.120393 0.285455 0.156929 11.00000 -1.50000 AFIX 0 C27 1 0.081245 -0.004344 0.123563 11.00000 0.06303 0.04323 = 0.07252 0.01126 -0.02564 -0.00224 AFIX 33 H27A 2 0.139000 -0.055235 0.119252 11.00000 -1.50000 H27B 2 0.013621 -0.024758 0.078245 11.00000 -1.50000 H27C 2 0.038298 -0.016066 0.161720 11.00000 -1.50000 AFIX 0 C28 1 0.225108 0.140996 0.079301 11.00000 0.06246 0.06942 = 0.03435 0.00504 0.00145 0.02176 AFIX 33 H28A 2 0.284855 0.092001 0.075087 11.00000 -1.50000 H28B 2 0.274936 0.224336 0.088396 11.00000 -1.50000 H28C 2 0.154722 0.116683 0.034745 11.00000 -1.50000 AFIX 0 PART 1 N1 3 0.387709 0.549088 0.311205 31.00000 0.04694 0.03348 = 0.03546 0.00862 0.00727 0.00454 C29 1 0.431389 0.580730 0.382802 31.00000 0.04497 0.05988 = 0.03889 0.00709 0.00396 0.01361 AFIX 43 H29A 2 0.519866 0.584162 0.403731 31.00000 -1.20000 AFIX 0 C30 1 0.354166 0.608322 0.427104 31.00000 0.05699 0.06623 = 0.03771 0.00375 0.00854 0.01687 AFIX 43 H30A 2 0.389052 0.628163 0.477452 31.00000 -1.20000 AFIX 0 C31 1 0.225398 0.607476 0.398931 31.00000 0.05394 0.03987 = 0.04954 0.01514 0.01605 0.01583 C32 1 0.182886 0.578548 0.324483 31.00000 0.05144 0.05170 = 0.05027 0.01576 0.01077 0.01990 AFIX 43 H32A 2 0.096284 0.578188 0.302213 31.00000 -1.20000 AFIX 0 C33 1 0.265040 0.550487 0.282864 31.00000 0.04951 0.04671 = 0.04245 0.01457 0.00917 0.01526 AFIX 43 H33A 2 0.233440 0.531504 0.232344 31.00000 -1.20000 AFIX 0 C34 1 0.133860 0.631181 0.441591 31.00000 0.06227 0.05310 = 0.05871 0.01918 0.02130 0.02564 AFIX 43 H34A 2 0.051777 0.636892 0.416828 31.00000 -1.20000 AFIX 0 C35 1 0.154213 0.645315 0.510760 31.00000 0.05708 0.05417 = 0.05773 0.00953 0.01895 0.01119 AFIX 43 H35A 2 0.237247 0.641323 0.535456 31.00000 -1.20000 AFIX 0 C36 1 0.062431 0.666615 0.553994 31.00000 0.06659 0.04277 = 0.05729 0.01408 0.02447 0.01165 C37 1 0.105327 0.685953 0.627706 31.00000 0.07610 0.06463 = 0.05808 0.01873 0.02352 0.01777 AFIX 43 H37A 2 0.192029 0.684843 0.648601 31.00000 -1.20000 AFIX 0 C38 1 0.022657 0.706666 0.670410 31.00000 0.09255 0.07517 = 0.05968 0.02293 0.03330 0.02102 AFIX 43 H38A 2 0.053147 0.719350 0.720560 31.00000 -1.20000 AFIX 0 C39 1 -0.101855 0.709320 0.642178 31.00000 0.08899 0.06206 = 0.07575 0.02609 0.04700 0.02693 AFIX 43 H39A 2 -0.157433 0.724582 0.672373 31.00000 -1.20000 AFIX 0 C40 1 -0.146712 0.689568 0.569054 31.00000 0.07671 0.06108 = 0.08364 0.02700 0.03466 0.02890 AFIX 43 H40A 2 -0.233744 0.690580 0.548759 31.00000 -1.20000 AFIX 0 C41 1 -0.064459 0.668251 0.525296 31.00000 0.07572 0.05627 = 0.06340 0.02315 0.02685 0.02438 AFIX 43 H41A 2 -0.095799 0.654656 0.475115 31.00000 -1.20000 AFIX 0 PART 2 SAME N1 > C41 N1A 3 0.395747 0.550106 0.322505 -31.00000 0.04025 0.04083 = 0.03778 0.00927 0.01750 0.01336 C29A 1 0.455360 0.567800 0.391010 -31.00000 0.04926 0.05270 = 0.03514 0.00707 0.01058 0.01331 AFIX 43 H29B 2 0.538619 0.554043 0.404383 -31.00000 -1.20000 AFIX 0 C30A 1 0.394417 0.606400 0.442262 -31.00000 0.05362 0.06312 = 0.04280 0.00636 0.00710 0.01389 AFIX 43 H30B 2 0.441527 0.630608 0.491322 -31.00000 -1.20000 AFIX 0 C31A 1 0.265944 0.610323 0.423229 -31.00000 0.05467 0.04870 = 0.04443 0.01392 0.01475 0.01587 C32A 1 0.207772 0.593149 0.351623 -31.00000 0.04567 0.04930 = 0.04585 0.00893 0.01343 0.01893 AFIX 43 H32B 2 0.125635 0.608229 0.336978 -31.00000 -1.20000 AFIX 0 C33A 1 0.271896 0.553399 0.301552 -31.00000 0.05288 0.04689 = 0.04069 0.01082 0.00907 0.01140 AFIX 43 H33B 2 0.227183 0.528435 0.252108 -31.00000 -1.20000 AFIX 0 C34A 1 0.194459 0.643379 0.476823 -31.00000 0.06033 0.05362 = 0.05223 0.01168 0.02157 0.01168 AFIX 43 H34B 2 0.248543 0.681529 0.524088 -31.00000 -1.20000 AFIX 0 C35A 1 0.066444 0.627710 0.468710 -31.00000 0.06454 0.04855 = 0.05536 0.01957 0.02763 0.01771 AFIX 43 H35B 2 0.013577 0.599009 0.420679 -31.00000 -1.20000 AFIX 0 C36A 1 -0.005743 0.648093 0.522859 -31.00000 0.06883 0.04834 = 0.06412 0.01978 0.02757 0.02528 C37A 1 0.060606 0.682203 0.595430 -31.00000 0.07601 0.05926 = 0.06261 0.02162 0.02823 0.01961 AFIX 43 H37B 2 0.152265 0.691178 0.611951 -31.00000 -1.20000 AFIX 0 C38A 1 -0.020764 0.702595 0.643018 -31.00000 0.08600 0.06611 = 0.06376 0.02214 0.03320 0.02098 AFIX 43 H38B 2 0.016558 0.721559 0.693117 -31.00000 -1.20000 AFIX 0 C39A 1 -0.150412 0.695384 0.618000 -31.00000 0.08002 0.05808 = 0.07181 0.02511 0.03969 0.02772 AFIX 43 H39B 2 -0.199570 0.716521 0.650783 -31.00000 -1.20000 AFIX 0 C40A 1 -0.210420 0.658100 0.546307 -31.00000 0.08006 0.05960 = 0.07631 0.02840 0.02959 0.02517 AFIX 43 H40B 2 -0.302629 0.646723 0.529736 -31.00000 -1.20000 AFIX 0 C41A 1 -0.138121 0.637195 0.498507 -31.00000 0.07886 0.05530 = 0.07212 0.02897 0.02725 0.02291 AFIX 43 H41B 2 -0.178825 0.615211 0.448625 -31.00000 -1.20000 AFIX 0 PART 1 N2 3 0.602811 0.447335 0.191501 31.00000 0.04473 0.03399 = 0.03823 0.01140 0.00807 0.00426 C42 1 0.562038 0.420581 0.119823 31.00000 0.04508 0.05496 = 0.04502 0.00677 0.00775 0.00825 AFIX 43 H42A 2 0.476104 0.423026 0.098576 31.00000 -1.20000 AFIX 0 C43 1 0.639042 0.389865 0.075914 31.00000 0.05594 0.06177 = 0.03816 0.00855 0.00980 0.01618 AFIX 43 H43A 2 0.604722 0.369440 0.025503 31.00000 -1.20000 AFIX 0 C44 1 0.766776 0.388477 0.104753 31.00000 0.05588 0.04094 = 0.04909 0.01551 0.01864 0.01573 C45 1 0.807124 0.414121 0.179232 31.00000 0.05260 0.05465 = 0.04888 0.01998 0.01068 0.02021 AFIX 43 H45A 2 0.892383 0.411890 0.201857 31.00000 -1.20000 AFIX 0 C46 1 0.724110 0.442600 0.220036 31.00000 0.05157 0.04790 = 0.04388 0.01937 0.01343 0.01571 AFIX 43 H46A 2 0.754136 0.459597 0.270533 31.00000 -1.20000 AFIX 0 C47 1 0.858837 0.365722 0.062451 31.00000 0.06174 0.05432 = 0.05874 0.02212 0.02209 0.02602 AFIX 43 H47A 2 0.938401 0.354855 0.086601 31.00000 -1.20000 AFIX 0 C48 1 0.841519 0.358826 -0.006693 31.00000 0.05374 0.05035 = 0.05502 0.00824 0.01650 0.00952 AFIX 43 H48A 2 0.760495 0.367248 -0.030849 31.00000 -1.20000 AFIX 0 C49 1 0.933870 0.339664 -0.049517 31.00000 0.06075 0.04163 = 0.05480 0.01213 0.02322 0.00985 C50 1 0.894948 0.326675 -0.122618 31.00000 0.06686 0.07016 = 0.05827 0.01800 0.02161 0.01471 AFIX 43 H50A 2 0.809683 0.330872 -0.143589 31.00000 -1.20000 AFIX 0 C51 1 0.978480 0.307862 -0.164739 31.00000 0.08339 0.07492 = 0.05754 0.01997 0.02859 0.01818 AFIX 43 H51A 2 0.950344 0.299542 -0.214548 31.00000 -1.20000 AFIX 0 C52 1 1.101035 0.300918 -0.136336 31.00000 0.08076 0.06203 = 0.07078 0.02064 0.04073 0.02244 AFIX 43 H52A 2 1.157711 0.287412 -0.166164 31.00000 -1.20000 AFIX 0 C53 1 1.142374 0.313610 -0.064017 31.00000 0.07240 0.05904 = 0.07949 0.02717 0.03013 0.02728 AFIX 43 H53A 2 1.227749 0.308698 -0.043934 31.00000 -1.20000 AFIX 0 C54 1 1.059828 0.333489 -0.020592 31.00000 0.07319 0.05600 = 0.06006 0.02185 0.02569 0.02314 AFIX 43 H54A 2 1.089247 0.342992 0.029289 31.00000 -1.20000 AFIX 0 PART 2 SAME N2 > C54 N2A 3 0.601900 0.451299 0.182725 -31.00000 0.04407 0.04194 = 0.03821 0.00911 0.01689 0.01447 C42A 1 0.536806 0.415595 0.113422 -31.00000 0.04642 0.05174 = 0.03347 0.00695 0.01589 0.00702 AFIX 43 H42B 2 0.443867 0.402557 0.099629 -31.00000 -1.20000 AFIX 0 C43A 1 0.604553 0.397681 0.061936 -31.00000 0.05189 0.05883 = 0.04259 0.00560 0.01199 0.01204 AFIX 43 H43B 2 0.563962 0.389888 0.013382 -31.00000 -1.20000 AFIX 0 C44A 1 0.731940 0.391234 0.081858 -31.00000 0.05354 0.04912 = 0.04414 0.01184 0.01694 0.01782 C45A 1 0.788279 0.409235 0.153145 -31.00000 0.04531 0.05037 = 0.04487 0.01365 0.01903 0.02060 AFIX 43 H45B 2 0.871694 0.396369 0.167743 -31.00000 -1.20000 AFIX 0 C46A 1 0.724928 0.445970 0.204113 -31.00000 0.05320 0.04770 = 0.03934 0.01491 0.01552 0.01609 AFIX 43 H46B 2 0.768528 0.467058 0.253589 -31.00000 -1.20000 AFIX 0 C47A 1 0.804547 0.361210 0.028454 -31.00000 0.06092 0.05587 = 0.05554 0.00873 0.02117 0.01219 AFIX 43 H47B 2 0.750829 0.329723 -0.019339 -31.00000 -1.20000 AFIX 0 C48A 1 0.928018 0.370167 0.035207 -31.00000 0.06214 0.04770 = 0.06094 0.01693 0.02586 0.01443 AFIX 43 H48B 2 0.981242 0.392560 0.083010 -31.00000 -1.20000 AFIX 0 C49A 1 0.998819 0.350580 -0.020812 -31.00000 0.06480 0.04632 = 0.05657 0.02289 0.02911 0.01915 C50A 1 0.940590 0.324455 -0.092720 -31.00000 0.07057 0.05968 = 0.06018 0.02022 0.02261 0.01716 AFIX 43 H50B 2 0.851007 0.322032 -0.109718 -31.00000 -1.20000 AFIX 0 C51A 1 1.018783 0.301062 -0.141113 -31.00000 0.07982 0.06593 = 0.05920 0.02248 0.02571 0.01905 AFIX 43 H51B 2 0.980186 0.276684 -0.191270 -31.00000 -1.20000 AFIX 0 C52A 1 1.148642 0.314061 -0.114619 -31.00000 0.07386 0.05707 = 0.06966 0.03012 0.03188 0.02463 AFIX 43 H52B 2 1.201570 0.303551 -0.147032 -31.00000 -1.20000 AFIX 0 C53A 1 1.206911 0.341988 -0.042339 -31.00000 0.07473 0.05793 = 0.07682 0.03066 0.03302 0.02396 AFIX 43 H53B 2 1.297406 0.347271 -0.025261 -31.00000 -1.20000 AFIX 0 C54A 1 1.132596 0.361709 0.003761 -31.00000 0.07500 0.05647 = 0.07031 0.02526 0.02876 0.02293 AFIX 43 H54B 2 1.172300 0.383522 0.053747 -31.00000 -1.20000 PART 0 HKLF 4 REM AW1402_295K in P-1, WITT/KHUSNIYAROV, Co-Redox-Isomer-Komplex REM R1 = 0.0422 for 6741 Fo > 4sig(Fo) and 0.0765 for all 10996 data REM 832 parameters refined using 900 restraints END WGHT 0.0600 0.5346 REM Highest difference peak 0.340, deepest hole -0.284, 1-sigma level 0.042 Q1 1 0.7038 1.0992 0.1826 11.00000 0.05 0.34 Q2 1 0.4116 0.2984 0.2714 11.00000 0.05 0.30 Q3 1 0.5765 0.7144 0.2395 11.00000 0.05 0.29 Q4 1 0.4161 0.5026 0.2394 11.00000 0.05 0.29 Q5 1 0.2194 0.1449 0.1746 11.00000 0.05 0.28 Q6 1 0.3046 0.2195 0.2263 11.00000 0.05 0.27 Q7 1 0.7826 0.8541 0.3213 11.00000 0.05 0.26 Q8 1 0.6463 0.9009 0.2181 11.00000 0.05 0.26 Q9 1 0.1203 0.1665 0.1461 11.00000 0.05 0.25 Q10 1 0.6917 0.7811 0.2724 11.00000 0.05 0.25 Q11 1 0.5792 0.5028 0.2630 11.00000 0.05 0.25 Q12 1 0.3970 0.0681 0.3364 11.00000 0.05 0.24 Q13 1 0.7337 0.8614 0.2619 11.00000 0.05 0.24 Q14 1 0.5323 0.5599 0.2949 11.00000 0.05 0.24 Q15 1 0.2907 -0.0546 0.4202 11.00000 0.05 0.23 Q16 1 0.3563 0.0994 0.2778 11.00000 0.05 0.23 Q17 1 0.6087 0.9333 0.1653 11.00000 0.05 0.23 Q18 1 0.4926 0.4801 0.2978 11.00000 0.05 0.23 Q19 1 0.6355 0.8950 0.0710 11.00000 0.05 0.22 Q20 1 0.2684 0.1392 0.2381 11.00000 0.05 0.22 ; _cod_data_source_file c5sc00130g2.cif _cod_data_source_block aw1402_295k _cod_depositor_comments 'Adding full bibliography for 1519926--1519929.cif.' _cod_cif_authors_sg_H-M P-1 _cod_cif_authors_sg_Hall -P1 _cod_database_code 1519927 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 _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.49607(2) 0.49910(2) 0.251315(13) 0.03552(9) Uani 1 1 d . . . O1 O 0.43979(11) 0.58602(10) 0.18784(6) 0.0402(3) Uani 1 1 d . B . O2 O 0.63735(11) 0.63997(10) 0.29946(6) 0.0381(3) Uani 1 1 d . B . O3 O 0.55390(11) 0.41685(10) 0.31484(6) 0.0405(3) Uani 1 1 d . B . O4 O 0.35663(11) 0.36229(10) 0.20199(6) 0.0380(3) Uani 1 1 d . B . C1 C 0.52437(16) 0.69102(15) 0.20383(9) 0.0343(4) Uani 1 1 d . . . C2 C 0.51310(17) 0.77162(15) 0.16336(9) 0.0382(4) Uani 1 1 d . B . H2A H 0.4415 0.7505 0.1219 0.046 Uiso 1 1 calc R . . C3 C 0.60502(16) 0.88097(15) 0.18329(9) 0.0358(4) Uani 1 1 d . . . C4 C 0.71090(17) 0.91006(15) 0.24591(10) 0.0378(4) Uani 1 1 d . B . H4A H 0.7741 0.9860 0.2592 0.045 Uiso 1 1 calc R . . C5 C 0.72791(16) 0.83610(15) 0.28837(9) 0.0349(4) Uani 1 1 d . . . C6 C 0.63346(16) 0.72165(15) 0.26658(9) 0.0327(4) Uani 1 1 d . B . C7 C 0.59833(18) 0.97158(17) 0.14024(10) 0.0424(4) Uani 1 1 d . B . C8 C 0.6078(3) 1.0911(2) 0.18886(14) 0.0803(8) Uani 1 1 d . . . H8A H 0.6909 1.1191 0.2267 0.120 Uiso 1 1 calc R B . H8B H 0.5329 1.0823 0.2103 0.120 Uiso 1 1 calc R . . H8C H 0.6058 1.1485 0.1607 0.120 Uiso 1 1 calc R . . C9 C 0.7101(3) 0.9837(3) 0.10464(17) 0.0977(11) Uani 1 1 d . . . H9A H 0.7022 0.9066 0.0733 0.147 Uiso 1 1 calc R B . H9B H 0.7948 1.0120 0.1412 0.147 Uiso 1 1 calc R . . H9C H 0.7058 1.0405 0.0762 0.147 Uiso 1 1 calc R . . C10 C 0.4683(2) 0.9345(2) 0.08281(15) 0.0817(8) Uani 1 1 d . . . H10A H 0.4583 0.8583 0.0497 0.123 Uiso 1 1 calc R B . H10B H 0.4682 0.9945 0.0565 0.123 Uiso 1 1 calc R . . H10C H 0.3947 0.9267 0.1052 0.123 Uiso 1 1 calc R . . C11 C 0.84073(17) 0.87185(16) 0.35600(10) 0.0419(4) Uani 1 1 d . B . C12 C 0.92859(19) 0.79024(19) 0.34802(12) 0.0575(6) Uani 1 1 d . . . H12A H 0.9651 0.7967 0.3071 0.086 Uiso 1 1 calc R B . H12B H 0.8758 0.7082 0.3403 0.086 Uiso 1 1 calc R . . H12C H 1.0011 0.8136 0.3916 0.086 Uiso 1 1 calc R . . C13 C 0.9270(2) 0.99929(19) 0.37096(13) 0.0741(8) Uani 1 1 d . . . H13A H 0.8726 1.0530 0.3764 0.111 Uiso 1 1 calc R B . H13B H 0.9661 1.0072 0.3310 0.111 Uiso 1 1 calc R . . H13C H 0.9976 1.0194 0.4150 0.111 Uiso 1 1 calc R . . C14 C 0.7848(2) 0.8620(2) 0.42044(11) 0.0636(6) Uani 1 1 d . . . H14A H 0.7286 0.9141 0.4258 0.095 Uiso 1 1 calc R B . H14B H 0.8578 0.8855 0.4638 0.095 Uiso 1 1 calc R . . H14C H 0.7321 0.7800 0.4130 0.095 Uiso 1 1 calc R . . C15 C 0.46756(16) 0.30835(15) 0.29766(9) 0.0334(4) Uani 1 1 d . . . C16 C 0.47888(17) 0.22908(16) 0.33804(9) 0.0375(4) Uani 1 1 d . B . H16A H 0.5484 0.2520 0.3806 0.045 Uiso 1 1 calc R . . C17 C 0.38947(17) 0.11636(15) 0.31682(9) 0.0356(4) Uani 1 1 d . . . C18 C 0.28855(16) 0.08603(15) 0.25358(10) 0.0371(4) Uani 1 1 d . B . H18A H 0.2275 0.0088 0.2387 0.045 Uiso 1 1 calc R . . C19 C 0.27269(15) 0.16253(15) 0.21127(9) 0.0335(4) Uani 1 1 d . . . C20 C 0.36238(16) 0.27720(15) 0.23526(9) 0.0322(4) Uani 1 1 d . B . C21 C 0.39827(18) 0.02804(17) 0.36146(10) 0.0432(4) Uani 1 1 d . A . C22 C 0.5280(10) 0.0696(9) 0.4226(5) 0.084(3) Uani 0.515(10) 1 d PU A 1 H22A H 0.6008 0.0553 0.4029 0.127 Uiso 0.515(10) 1 calc PR A 1 H22B H 0.5167 0.0255 0.4582 0.127 Uiso 0.515(10) 1 calc PR A 1 H22C H 0.5484 0.1544 0.4453 0.127 Uiso 0.515(10) 1 calc PR A 1 C23 C 0.2839(9) 0.0040(8) 0.3934(6) 0.082(2) Uani 0.515(10) 1 d PU A 1 H23A H 0.2184 -0.0709 0.3644 0.122 Uiso 0.515(10) 1 calc PR A 1 H23B H 0.2435 0.0684 0.3945 0.122 Uiso 0.515(10) 1 calc PR A 1 H23C H 0.3148 -0.0013 0.4422 0.122 Uiso 0.515(10) 1 calc PR A 1 C24 C 0.4010(10) -0.0918(7) 0.3139(5) 0.075(2) Uani 0.515(10) 1 d PU A 1 H24A H 0.4552 -0.0758 0.2809 0.113 Uiso 0.515(10) 1 calc PR A 1 H24B H 0.3107 -0.1389 0.2866 0.113 Uiso 0.515(10) 1 calc PR A 1 H24C H 0.4389 -0.1357 0.3445 0.113 Uiso 0.515(10) 1 calc PR A 1 C22A C 0.5381(9) 0.0362(10) 0.3901(6) 0.079(3) Uani 0.485(10) 1 d PU A 2 H22D H 0.5752 0.0092 0.3506 0.119 Uiso 0.485(10) 1 calc PR A 2 H22E H 0.5439 -0.0137 0.4229 0.119 Uiso 0.485(10) 1 calc PR A 2 H22F H 0.5881 0.1186 0.4158 0.119 Uiso 0.485(10) 1 calc PR A 2 C23A C 0.3377(11) 0.0676(9) 0.4237(5) 0.079(2) Uani 0.485(10) 1 d PU A 2 H23D H 0.2432 0.0564 0.4046 0.119 Uiso 0.485(10) 1 calc PR A 2 H23E H 0.3826 0.1514 0.4483 0.119 Uiso 0.485(10) 1 calc PR A 2 H23F H 0.3489 0.0200 0.4575 0.119 Uiso 0.485(10) 1 calc PR A 2 C24A C 0.3267(12) -0.0953(7) 0.3194(5) 0.096(3) Uani 0.485(10) 1 d PU A 2 H24D H 0.3683 -0.1183 0.2812 0.144 Uiso 0.485(10) 1 calc PR A 2 H24E H 0.2343 -0.1015 0.2985 0.144 Uiso 0.485(10) 1 calc PR A 2 H24F H 0.3301 -0.1479 0.3508 0.144 Uiso 0.485(10) 1 calc PR A 2 C25 C 0.16370(17) 0.12528(16) 0.14147(10) 0.0412(4) Uani 1 1 d . B . C26 C 0.07028(18) 0.20212(19) 0.14758(12) 0.0558(5) Uani 1 1 d . . . H26A H 0.0302 0.1920 0.1869 0.084 Uiso 1 1 calc R B . H26B H 0.0006 0.1781 0.1028 0.084 Uiso 1 1 calc R . . H26C H 0.1204 0.2855 0.1569 0.084 Uiso 1 1 calc R . . C27 C 0.0812(2) -0.00434(18) 0.12356(13) 0.0702(7) Uani 1 1 d . . . H27A H 0.1390 -0.0552 0.1193 0.105 Uiso 1 1 calc R B . H27B H 0.0136 -0.0248 0.0782 0.105 Uiso 1 1 calc R . . H27C H 0.0383 -0.0161 0.1617 0.105 Uiso 1 1 calc R . . C28 C 0.2251(2) 0.1410(2) 0.07930(10) 0.0582(6) Uani 1 1 d . . . H28A H 0.2849 0.0920 0.0751 0.087 Uiso 1 1 calc R B . H28B H 0.2749 0.2243 0.0884 0.087 Uiso 1 1 calc R . . H28C H 0.1547 0.1167 0.0347 0.087 Uiso 1 1 calc R . . N1 N 0.3877(5) 0.5491(8) 0.3112(2) 0.0407(8) Uani 0.854(3) 1 d PDU B 1 C29 C 0.4314(4) 0.5807(5) 0.3828(2) 0.0503(10) Uani 0.854(3) 1 d PDU B 1 H29A H 0.5199 0.5842 0.4037 0.060 Uiso 0.854(3) 1 calc PR B 1 C30 C 0.3542(3) 0.6083(4) 0.42710(18) 0.0562(9) Uani 0.854(3) 1 d PDU B 1 H30A H 0.3891 0.6282 0.4775 0.067 Uiso 0.854(3) 1 calc PR B 1 C31 C 0.2254(3) 0.6075(3) 0.39893(17) 0.0466(7) Uani 0.854(3) 1 d PDU B 1 C32 C 0.1829(3) 0.5785(3) 0.32448(16) 0.0504(8) Uani 0.854(3) 1 d PDU B 1 H32A H 0.0963 0.5782 0.3022 0.060 Uiso 0.854(3) 1 calc PR B 1 C33 C 0.2650(4) 0.5505(6) 0.28286(17) 0.0461(8) Uani 0.854(3) 1 d PDU B 1 H33A H 0.2334 0.5315 0.2323 0.055 Uiso 0.854(3) 1 calc PR B 1 C34 C 0.1339(3) 0.6312(2) 0.44159(15) 0.0550(7) Uani 0.854(3) 1 d PDU B 1 H34A H 0.0518 0.6369 0.4168 0.066 Uiso 0.854(3) 1 calc PR B 1 C35 C 0.1542(3) 0.6453(2) 0.51076(15) 0.0576(7) Uani 0.854(3) 1 d PDU B 1 H35A H 0.2372 0.6413 0.5355 0.069 Uiso 0.854(3) 1 calc PR B 1 C36 C 0.0624(3) 0.6666(3) 0.55399(18) 0.0551(7) Uani 0.854(3) 1 d PDU B 1 C37 C 0.1053(3) 0.6860(3) 0.62771(17) 0.0656(8) Uani 0.854(3) 1 d PDU B 1 H37A H 0.1920 0.6848 0.6486 0.079 Uiso 0.854(3) 1 calc PR B 1 C38 C 0.0227(4) 0.7067(4) 0.67041(19) 0.0738(10) Uani 0.854(3) 1 d PDU B 1 H38A H 0.0531 0.7193 0.7206 0.089 Uiso 0.854(3) 1 calc PR B 1 C39 C -0.1019(4) 0.7093(4) 0.6422(2) 0.0698(10) Uani 0.854(3) 1 d PDU B 1 H39A H -0.1574 0.7246 0.6724 0.084 Uiso 0.854(3) 1 calc PR B 1 C40 C -0.1467(4) 0.6896(3) 0.5691(2) 0.0690(9) Uani 0.854(3) 1 d PDU B 1 H40A H -0.2337 0.6906 0.5488 0.083 Uiso 0.854(3) 1 calc PR B 1 C41 C -0.0645(3) 0.6683(3) 0.52530(18) 0.0619(8) Uani 0.854(3) 1 d PDU B 1 H41A H -0.0958 0.6547 0.4751 0.074 Uiso 0.854(3) 1 calc PR B 1 N1A N 0.396(3) 0.550(5) 0.3225(14) 0.039(3) Uani 0.146(3) 1 d PDU B 2 C29A C 0.455(2) 0.568(3) 0.3910(13) 0.047(3) Uani 0.146(3) 1 d PDU B 2 H29B H 0.5386 0.5540 0.4044 0.056 Uiso 0.146(3) 1 calc PR B 2 C30A C 0.3944(19) 0.606(3) 0.4423(11) 0.056(3) Uani 0.146(3) 1 d PDU B 2 H30B H 0.4415 0.6306 0.4913 0.067 Uiso 0.146(3) 1 calc PR B 2 C31A C 0.2659(18) 0.610(2) 0.4232(9) 0.049(3) Uani 0.146(3) 1 d PDU B 2 C32A C 0.208(2) 0.593(2) 0.3516(10) 0.046(3) Uani 0.146(3) 1 d PDU B 2 H32B H 0.1256 0.6082 0.3370 0.056 Uiso 0.146(3) 1 calc PR B 2 C33A C 0.272(3) 0.553(4) 0.3016(11) 0.048(3) Uani 0.146(3) 1 d PDU B 2 H33B H 0.2272 0.5284 0.2521 0.058 Uiso 0.146(3) 1 calc PR B 2 C34A C 0.1945(14) 0.6434(16) 0.4768(10) 0.056(3) Uani 0.146(3) 1 d PDU B 2 H34B H 0.2485 0.6815 0.5241 0.067 Uiso 0.146(3) 1 calc PR B 2 C35A C 0.0664(13) 0.6277(13) 0.4687(8) 0.053(2) Uani 0.146(3) 1 d PDU B 2 H35B H 0.0136 0.5990 0.4207 0.064 Uiso 0.146(3) 1 calc PR B 2 C36A C -0.0057(17) 0.6481(18) 0.5229(9) 0.057(3) Uani 0.146(3) 1 d PDU B 2 C37A C 0.0606(19) 0.682(2) 0.5954(10) 0.064(3) Uani 0.146(3) 1 d PDU B 2 H37B H 0.1523 0.6912 0.6120 0.076 Uiso 0.146(3) 1 calc PR B 2 C38A C -0.021(2) 0.703(3) 0.6430(10) 0.070(3) Uani 0.146(3) 1 d PDU B 2 H38B H 0.0166 0.7216 0.6931 0.083 Uiso 0.146(3) 1 calc PR B 2 C39A C -0.150(2) 0.695(3) 0.6180(11) 0.064(3) Uani 0.146(3) 1 d PDU B 2 H39B H -0.1996 0.7165 0.6508 0.077 Uiso 0.146(3) 1 calc PR B 2 C40A C -0.2104(18) 0.6581(19) 0.5463(10) 0.068(3) Uani 0.146(3) 1 d PDU B 2 H40B H -0.3026 0.6467 0.5297 0.082 Uiso 0.146(3) 1 calc PR B 2 C41A C -0.1381(17) 0.6372(16) 0.4985(10) 0.065(3) Uani 0.146(3) 1 d PDU B 2 H41B H -0.1788 0.6152 0.4486 0.078 Uiso 0.146(3) 1 calc PR B 2 N2 N 0.6028(6) 0.4473(8) 0.1915(2) 0.0405(9) Uani 0.854(3) 1 d PDU B 1 C42 C 0.5620(4) 0.4206(8) 0.1198(3) 0.0513(9) Uani 0.854(3) 1 d PDU B 1 H42A H 0.4761 0.4230 0.0986 0.062 Uiso 0.854(3) 1 calc PR B 1 C43 C 0.6390(3) 0.3899(4) 0.07591(19) 0.0534(9) Uani 0.854(3) 1 d PDU B 1 H43A H 0.6047 0.3694 0.0255 0.064 Uiso 0.854(3) 1 calc PR B 1 C44 C 0.7668(3) 0.3885(3) 0.10475(17) 0.0471(7) Uani 0.854(3) 1 d PDU B 1 C45 C 0.8071(4) 0.4141(4) 0.17923(16) 0.0507(8) Uani 0.854(3) 1 d PDU B 1 H45A H 0.8924 0.4119 0.2019 0.061 Uiso 0.854(3) 1 calc PR B 1 C46 C 0.7241(5) 0.4426(6) 0.2200(2) 0.0464(8) Uani 0.854(3) 1 d PDU B 1 H46A H 0.7541 0.4596 0.2705 0.056 Uiso 0.854(3) 1 calc PR B 1 C47 C 0.8588(3) 0.3657(2) 0.06245(15) 0.0546(7) Uani 0.854(3) 1 d PDU B 1 H47A H 0.9384 0.3549 0.0866 0.066 Uiso 0.854(3) 1 calc PR B 1 C48 C 0.8415(3) 0.3588(2) -0.00669(14) 0.0548(7) Uani 0.854(3) 1 d PDU B 1 H48A H 0.7605 0.3672 -0.0308 0.066 Uiso 0.854(3) 1 calc PR B 1 C49 C 0.9339(3) 0.3397(2) -0.04952(17) 0.0523(7) Uani 0.854(3) 1 d PDU B 1 C50 C 0.8949(3) 0.3267(3) -0.12262(17) 0.0653(8) Uani 0.854(3) 1 d PDU B 1 H50A H 0.8097 0.3309 -0.1436 0.078 Uiso 0.854(3) 1 calc PR B 1 C51 C 0.9785(4) 0.3079(4) -0.16474(19) 0.0711(10) Uani 0.854(3) 1 d PDU B 1 H51A H 0.9503 0.2995 -0.2145 0.085 Uiso 0.854(3) 1 calc PR B 1 C52 C 1.1010(4) 0.3009(4) -0.1363(2) 0.0674(10) Uani 0.854(3) 1 d PDU B 1 H52A H 1.1577 0.2874 -0.1662 0.081 Uiso 0.854(3) 1 calc PR B 1 C53 C 1.1424(3) 0.3136(3) -0.06402(19) 0.0660(8) Uani 0.854(3) 1 d PDU B 1 H53A H 1.2277 0.3087 -0.0439 0.079 Uiso 0.854(3) 1 calc PR B 1 C54 C 1.0598(3) 0.3335(3) -0.02059(17) 0.0602(8) Uani 0.854(3) 1 d PDU B 1 H54A H 1.0892 0.3430 0.0293 0.072 Uiso 0.854(3) 1 calc PR B 1 N2A N 0.602(3) 0.451(5) 0.1827(15) 0.040(3) Uani 0.146(3) 1 d PDU B 2 C42A C 0.537(3) 0.416(5) 0.1134(15) 0.045(3) Uani 0.146(3) 1 d PDU B 2 H42B H 0.4439 0.4026 0.0996 0.054 Uiso 0.146(3) 1 calc PR B 2 C43A C 0.605(2) 0.398(3) 0.0619(12) 0.053(3) Uani 0.146(3) 1 d PDU B 2 H43B H 0.5640 0.3899 0.0134 0.064 Uiso 0.146(3) 1 calc PR B 2 C44A C 0.7319(19) 0.391(2) 0.0819(9) 0.048(3) Uani 0.146(3) 1 d PDU B 2 C45A C 0.788(2) 0.409(2) 0.1531(10) 0.044(3) Uani 0.146(3) 1 d PDU B 2 H45B H 0.8717 0.3964 0.1677 0.053 Uiso 0.146(3) 1 calc PR B 2 C46A C 0.725(3) 0.446(4) 0.2041(12) 0.046(3) Uani 0.146(3) 1 d PDU B 2 H46B H 0.7685 0.4671 0.2536 0.055 Uiso 0.146(3) 1 calc PR B 2 C47A C 0.8045(15) 0.3612(17) 0.0285(10) 0.059(3) Uani 0.146(3) 1 d PDU B 2 H47B H 0.7508 0.3297 -0.0193 0.070 Uiso 0.146(3) 1 calc PR B 2 C48A C 0.9280(13) 0.3702(13) 0.0352(8) 0.055(2) Uani 0.146(3) 1 d PDU B 2 H48B H 0.9812 0.3926 0.0830 0.067 Uiso 0.146(3) 1 calc PR B 2 C49A C 0.9988(17) 0.3506(18) -0.0208(9) 0.052(3) Uani 0.146(3) 1 d PDU B 2 C50A C 0.9406(18) 0.324(2) -0.0927(10) 0.062(3) Uani 0.146(3) 1 d PDU B 2 H50B H 0.8510 0.3220 -0.1097 0.075 Uiso 0.146(3) 1 calc PR B 2 C51A C 1.019(2) 0.301(3) -0.1411(10) 0.067(3) Uani 0.146(3) 1 d PDU B 2 H51B H 0.9802 0.2767 -0.1913 0.080 Uiso 0.146(3) 1 calc PR B 2 C52A C 1.149(2) 0.314(3) -0.1146(11) 0.062(3) Uani 0.146(3) 1 d PDU B 2 H52B H 1.2016 0.3036 -0.1470 0.074 Uiso 0.146(3) 1 calc PR B 2 C53A C 1.2069(18) 0.3420(19) -0.0423(10) 0.065(3) Uani 0.146(3) 1 d PDU B 2 H53B H 1.2974 0.3473 -0.0253 0.078 Uiso 0.146(3) 1 calc PR B 2 C54A C 1.1326(17) 0.3617(17) 0.0038(10) 0.064(3) Uani 0.146(3) 1 d PDU B 2 H54B H 1.1723 0.3835 0.0537 0.077 Uiso 0.146(3) 1 calc PR B 2 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 0.03868(14) 0.02933(13) 0.03317(14) 0.00893(9) 0.00486(9) 0.00377(9) O1 0.0397(6) 0.0346(7) 0.0369(7) 0.0096(6) 0.0013(6) 0.0012(5) O2 0.0422(6) 0.0326(7) 0.0340(7) 0.0119(6) 0.0031(5) 0.0045(5) O3 0.0392(6) 0.0359(7) 0.0358(7) 0.0098(6) -0.0002(5) 0.0004(5) O4 0.0417(6) 0.0321(7) 0.0340(7) 0.0112(6) 0.0019(5) 0.0041(5) C1 0.0341(8) 0.0332(10) 0.0328(10) 0.0079(8) 0.0075(8) 0.0068(7) C2 0.0382(9) 0.0410(11) 0.0325(10) 0.0119(8) 0.0045(8) 0.0089(8) C3 0.0389(9) 0.0371(10) 0.0352(10) 0.0144(8) 0.0119(8) 0.0123(8) C4 0.0373(9) 0.0314(10) 0.0407(11) 0.0099(8) 0.0078(8) 0.0051(7) C5 0.0345(8) 0.0331(10) 0.0334(10) 0.0067(8) 0.0054(8) 0.0080(7) C6 0.0350(8) 0.0317(9) 0.0292(9) 0.0067(8) 0.0076(7) 0.0080(7) C7 0.0467(10) 0.0443(11) 0.0428(11) 0.0218(9) 0.0149(9) 0.0145(9) C8 0.131(2) 0.0482(14) 0.0664(17) 0.0244(13) 0.0192(16) 0.0339(15) C9 0.101(2) 0.137(3) 0.123(3) 0.097(2) 0.079(2) 0.066(2) C10 0.0766(16) 0.0742(18) 0.089(2) 0.0519(16) -0.0105(15) 0.0126(14) C11 0.0398(9) 0.0356(10) 0.0408(11) 0.0081(9) -0.0021(8) 0.0064(8) C12 0.0431(10) 0.0602(14) 0.0658(14) 0.0164(12) 0.0032(10) 0.0190(10) C13 0.0653(14) 0.0459(13) 0.0768(17) 0.0132(12) -0.0260(13) -0.0062(11) C14 0.0708(14) 0.0746(16) 0.0357(12) 0.0040(11) 0.0022(11) 0.0235(12) C15 0.0356(8) 0.0319(10) 0.0293(9) 0.0066(8) 0.0070(7) 0.0068(7) C16 0.0382(9) 0.0424(11) 0.0291(9) 0.0096(8) 0.0051(8) 0.0100(8) C17 0.0408(9) 0.0362(10) 0.0330(10) 0.0130(8) 0.0117(8) 0.0125(8) C18 0.0361(9) 0.0321(10) 0.0416(11) 0.0129(8) 0.0083(8) 0.0067(7) C19 0.0322(8) 0.0320(9) 0.0340(10) 0.0079(8) 0.0064(7) 0.0085(7) C20 0.0342(8) 0.0319(9) 0.0302(9) 0.0087(8) 0.0082(7) 0.0093(7) C21 0.0475(10) 0.0461(12) 0.0420(11) 0.0225(9) 0.0128(9) 0.0149(9) C22 0.083(4) 0.077(5) 0.076(6) 0.049(5) -0.019(4) 0.000(4) C23 0.104(6) 0.085(5) 0.113(7) 0.070(5) 0.078(5) 0.054(4) C24 0.122(6) 0.055(3) 0.068(3) 0.024(3) 0.028(4) 0.050(4) C22A 0.064(3) 0.100(6) 0.106(7) 0.072(6) 0.021(5) 0.046(4) C23A 0.121(7) 0.086(5) 0.078(6) 0.064(5) 0.060(5) 0.052(5) C24A 0.150(8) 0.045(3) 0.085(4) 0.039(3) -0.002(6) 0.020(5) C25 0.0380(9) 0.0359(10) 0.0413(11) 0.0084(9) -0.0015(8) 0.0074(8) C26 0.0400(10) 0.0594(14) 0.0656(14) 0.0192(11) 0.0029(10) 0.0172(10) C27 0.0630(13) 0.0432(13) 0.0725(16) 0.0113(12) -0.0256(12) -0.0022(10) C28 0.0625(13) 0.0694(15) 0.0344(11) 0.0050(10) 0.0014(10) 0.0218(11) N1 0.0469(14) 0.0335(11) 0.0355(17) 0.0086(17) 0.0073(13) 0.0045(11) C29 0.0450(18) 0.060(2) 0.0389(18) 0.0071(14) 0.0040(14) 0.0136(13) C30 0.057(2) 0.0662(17) 0.0377(18) 0.0038(15) 0.0085(15) 0.0169(18) C31 0.0539(16) 0.0399(13) 0.0495(19) 0.0151(15) 0.0160(14) 0.0158(13) C32 0.0514(16) 0.0517(17) 0.0503(18) 0.0158(17) 0.0108(14) 0.0199(14) C33 0.0495(13) 0.0467(14) 0.0425(18) 0.0146(19) 0.0092(15) 0.0153(11) C34 0.0623(16) 0.0531(15) 0.0587(17) 0.0192(14) 0.0213(14) 0.0256(13) C35 0.0571(15) 0.0542(15) 0.0577(17) 0.0095(14) 0.0190(14) 0.0112(13) C36 0.0666(16) 0.0428(14) 0.0573(18) 0.0141(14) 0.0245(15) 0.0117(13) C37 0.0761(19) 0.0646(17) 0.0581(19) 0.0187(17) 0.0235(16) 0.0178(15) C38 0.093(2) 0.0752(19) 0.060(2) 0.0229(19) 0.0333(18) 0.021(2) C39 0.089(3) 0.062(2) 0.076(2) 0.026(2) 0.047(2) 0.027(2) C40 0.077(2) 0.061(2) 0.084(2) 0.0270(18) 0.0347(18) 0.0289(17) C41 0.076(2) 0.0563(18) 0.0634(19) 0.0232(14) 0.0269(17) 0.0244(16) N1A 0.040(4) 0.041(4) 0.038(5) 0.009(5) 0.017(4) 0.013(4) C29A 0.049(5) 0.053(5) 0.035(4) 0.007(4) 0.011(4) 0.013(4) C30A 0.054(5) 0.063(5) 0.043(5) 0.006(5) 0.007(5) 0.014(5) C31A 0.055(4) 0.049(4) 0.044(4) 0.014(4) 0.015(4) 0.016(4) C32A 0.046(4) 0.049(4) 0.046(5) 0.009(5) 0.013(4) 0.019(4) C33A 0.053(4) 0.047(4) 0.041(5) 0.011(5) 0.009(4) 0.011(4) C34A 0.060(4) 0.054(4) 0.052(5) 0.012(4) 0.022(4) 0.012(4) C35A 0.065(4) 0.049(4) 0.055(4) 0.020(4) 0.028(4) 0.018(4) C36A 0.069(5) 0.048(4) 0.064(5) 0.020(4) 0.028(4) 0.025(4) C37A 0.076(4) 0.059(4) 0.063(4) 0.022(4) 0.028(4) 0.020(4) C38A 0.086(5) 0.066(4) 0.064(5) 0.022(5) 0.033(4) 0.021(5) C39A 0.080(5) 0.058(5) 0.072(5) 0.025(5) 0.040(5) 0.028(5) C40A 0.080(5) 0.060(5) 0.076(5) 0.028(5) 0.030(5) 0.025(5) C41A 0.079(5) 0.055(5) 0.072(5) 0.029(4) 0.027(5) 0.023(5) N2 0.0447(11) 0.0340(12) 0.0382(16) 0.0114(15) 0.0081(12) 0.0043(9) C42 0.0451(19) 0.0550(18) 0.0450(19) 0.0068(15) 0.0077(16) 0.008(2) C43 0.056(2) 0.0618(17) 0.0382(18) 0.0086(14) 0.0098(15) 0.0162(17) C44 0.0559(16) 0.0409(13) 0.049(2) 0.0155(16) 0.0186(15) 0.0157(13) C45 0.0526(16) 0.0547(16) 0.0489(19) 0.0200(18) 0.0107(15) 0.0202(13) C46 0.0516(13) 0.0479(15) 0.0439(19) 0.0194(18) 0.0134(15) 0.0157(11) C47 0.0617(16) 0.0543(15) 0.0587(17) 0.0221(14) 0.0221(14) 0.0260(13) C48 0.0537(14) 0.0503(15) 0.0550(16) 0.0082(13) 0.0165(13) 0.0095(12) C49 0.0608(15) 0.0416(13) 0.0548(18) 0.0121(13) 0.0232(14) 0.0098(13) C50 0.0669(18) 0.0702(18) 0.0583(19) 0.0180(17) 0.0216(15) 0.0147(15) C51 0.083(2) 0.075(2) 0.058(2) 0.0200(18) 0.0286(17) 0.0182(18) C52 0.081(2) 0.0620(19) 0.071(2) 0.0206(19) 0.0407(19) 0.022(2) C53 0.072(2) 0.059(2) 0.079(2) 0.0272(17) 0.0301(18) 0.0273(17) C54 0.073(2) 0.0560(18) 0.0601(18) 0.0219(14) 0.0257(17) 0.0231(16) N2A 0.044(4) 0.042(4) 0.038(4) 0.009(4) 0.017(4) 0.014(4) C42A 0.046(4) 0.052(4) 0.033(4) 0.007(4) 0.016(4) 0.007(5) C43A 0.052(5) 0.059(5) 0.043(5) 0.006(5) 0.012(5) 0.012(5) C44A 0.054(4) 0.049(4) 0.044(4) 0.012(4) 0.017(4) 0.018(4) C45A 0.045(4) 0.050(4) 0.045(5) 0.014(5) 0.019(4) 0.021(4) C46A 0.053(4) 0.048(4) 0.039(5) 0.015(5) 0.016(4) 0.016(4) C47A 0.061(4) 0.056(4) 0.056(5) 0.009(4) 0.021(4) 0.012(4) C48A 0.062(4) 0.048(4) 0.061(4) 0.017(4) 0.026(4) 0.014(4) C49A 0.065(5) 0.046(4) 0.057(4) 0.023(4) 0.029(4) 0.019(4) C50A 0.071(4) 0.060(4) 0.060(4) 0.020(4) 0.023(4) 0.017(4) C51A 0.080(5) 0.066(4) 0.059(5) 0.022(4) 0.026(4) 0.019(5) C52A 0.074(5) 0.057(5) 0.070(5) 0.030(5) 0.032(5) 0.025(5) C53A 0.075(6) 0.058(6) 0.077(6) 0.031(5) 0.033(5) 0.024(5) C54A 0.075(5) 0.056(5) 0.070(5) 0.025(4) 0.029(5) 0.023(5) 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 O3 Co1 O4 88.45(5) O3 Co1 O2 92.95(5) O4 Co1 O2 178.53(5) O3 Co1 O1 178.77(5) O4 Co1 O1 92.76(5) O2 Co1 O1 85.84(5) O3 Co1 N2 90.0(2) O4 Co1 N2 89.6(2) O2 Co1 N2 89.9(2) O1 Co1 N2 90.2(2) O3 Co1 N1 89.6(2) O4 Co1 N1 89.8(2) O2 Co1 N1 90.7(2) O1 Co1 N1 90.2(2) N2 Co1 N1 179.3(4) O3 Co1 N2A 94.7(13) O4 Co1 N2A 89.4(15) O2 Co1 N2A 90.0(15) O1 Co1 N2A 85.5(13) N2 Co1 N2A 4.7(14) N1 Co1 N2A 175.6(11) O3 Co1 N1A 84.5(12) O4 Co1 N1A 92.3(14) O2 Co1 N1A 88.3(14) O1 Co1 N1A 95.2(12) N2 Co1 N1A 174.2(9) N1 Co1 N1A 5.8(9) N2A Co1 N1A 178.1(16) C1 O1 Co1 110.49(11) C6 O2 Co1 111.14(10) C15 O3 Co1 109.14(10) C20 O4 Co1 109.62(10) O1 C1 C2 123.12(16) O1 C1 C6 116.44(15) C2 C1 C6 120.43(15) C3 C2 C1 120.26(16) C3 C2 H2A 119.9 C1 C2 H2A 119.9 C2 C3 C4 118.43(16) C2 C3 C7 122.29(16) C4 C3 C7 119.28(15) C5 C4 C3 124.58(16) C5 C4 H4A 117.7 C3 C4 H4A 117.7 C4 C5 C6 116.72(16) C4 C5 C11 122.91(15) C6 C5 C11 120.36(15) O2 C6 C5 124.56(15) O2 C6 C1 115.90(15) C5 C6 C1 119.54(15) C9 C7 C10 108.5(2) C9 C7 C8 110.4(2) C10 C7 C8 106.5(2) C9 C7 C3 108.78(16) C10 C7 C3 112.08(16) C8 C7 C3 110.55(16) 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 111.78(16) C5 C11 C12 109.71(16) C13 C11 C12 108.20(17) C5 C11 C14 109.90(15) C13 C11 C14 107.99(18) C12 C11 C14 109.19(17) 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 122.68(15) O3 C15 C20 116.71(15) C16 C15 C20 120.60(15) C15 C16 C17 120.56(16) C15 C16 H16A 119.7 C17 C16 H16A 119.7 C16 C17 C18 117.88(16) C16 C17 C21 121.48(16) C18 C17 C21 120.63(15) C19 C18 C17 123.77(16) C19 C18 H18A 118.1 C17 C18 H18A 118.1 C18 C19 C20 117.02(15) C18 C19 C25 122.35(15) C20 C19 C25 120.62(15) O4 C20 C19 124.03(15) O4 C20 C15 115.90(15) C19 C20 C15 120.07(15) C22A C21 C24A 108.5(5) C22A C21 C23 130.4(5) C24A C21 C23 79.5(4) C22A C21 C17 109.7(4) C24A C21 C17 112.3(4) C23 C21 C17 111.6(3) C22A C21 C23A 109.9(5) C24A C21 C23A 111.3(4) C17 C21 C23A 105.1(3) C24A C21 C22 126.2(5) C23 C21 C22 108.4(5) C17 C21 C22 113.0(4) C23A C21 C22 82.9(5) C22A C21 C24 80.8(5) C23 C21 C24 108.6(4) C17 C21 C24 110.2(3) C23A C21 C24 136.8(4) C22 C21 C24 104.7(5) 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 C21 C22A H22D 109.5 C21 C22A H22E 109.5 H22D C22A H22E 109.5 C21 C22A H22F 109.5 H22D C22A H22F 109.5 H22E C22A H22F 109.5 C21 C23A H23D 109.5 C21 C23A H23E 109.5 H23D C23A H23E 109.5 C21 C23A H23F 109.5 H23D C23A H23F 109.5 H23E C23A H23F 109.5 C21 C24A H24D 109.5 C21 C24A H24E 109.5 H24D C24A H24E 109.5 C21 C24A H24F 109.5 H24D C24A H24F 109.5 H24E C24A H24F 109.5 C19 C25 C27 112.17(15) C19 C25 C26 109.66(15) C27 C25 C26 108.04(16) C19 C25 C28 109.94(14) C27 C25 C28 107.88(17) C26 C25 C28 109.09(16) 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 C33 N1 C29 117.5(3) C33 N1 Co1 121.2(3) C29 N1 Co1 121.3(3) N1 C29 C30 123.0(3) N1 C29 H29A 118.5 C30 C29 H29A 118.5 C29 C30 C31 120.5(3) C29 C30 H30A 119.8 C31 C30 H30A 119.8 C30 C31 C32 115.8(3) C30 C31 C34 124.5(3) C32 C31 C34 119.6(3) C33 C32 C31 120.8(3) C33 C32 H32A 119.6 C31 C32 H32A 119.6 N1 C33 C32 122.2(3) N1 C33 H33A 118.9 C32 C33 H33A 118.9 C35 C34 C31 126.3(3) C35 C34 H34A 116.9 C31 C34 H34A 116.9 C34 C35 C36 126.9(3) C34 C35 H35A 116.5 C36 C35 H35A 116.5 C41 C36 C37 118.4(3) C41 C36 C35 123.3(3) C37 C36 C35 118.3(3) C38 C37 C36 120.3(3) C38 C37 H37A 119.8 C36 C37 H37A 119.8 C39 C38 C37 121.3(3) C39 C38 H38A 119.4 C37 C38 H38A 119.4 C38 C39 C40 119.3(3) C38 C39 H39A 120.3 C40 C39 H39A 120.3 C39 C40 C41 120.0(3) C39 C40 H40A 120.0 C41 C40 H40A 120.0 C36 C41 C40 120.7(3) C36 C41 H41A 119.6 C40 C41 H41A 119.6 C29A N1A C33A 121.8(19) C29A N1A Co1 116.1(17) C33A N1A Co1 121.8(17) N1A C29A C30A 118.9(18) N1A C29A H29B 120.5 C30A C29A H29B 120.5 C29A C30A C31A 120.8(16) C29A C30A H30B 119.6 C31A C30A H30B 119.6 C30A C31A C32A 118.0(14) C30A C31A C34A 122.3(15) C32A C31A C34A 119.5(15) C31A C32A C33A 118.6(15) C31A C32A H32B 120.7 C33A C32A H32B 120.7 N1A C33A C32A 120.3(17) N1A C33A H33B 119.8 C32A C33A H33B 119.8 C35A C34A C31A 129.5(16) C35A C34A H34B 115.2 C31A C34A H34B 115.2 C34A C35A C36A 129.4(16) C34A C35A H35B 115.3 C36A C35A H35B 115.3 C41A C36A C37A 123.0(13) C41A C36A C35A 116.8(14) C37A C36A C35A 120.2(15) C36A C37A C38A 114.6(15) C36A C37A H37B 122.7 C38A C37A H37B 122.7 C39A C38A C37A 121.5(16) C39A C38A H38B 119.2 C37A C38A H38B 119.2 C38A C39A C40A 120.7(17) C38A C39A H39B 119.6 C40A C39A H39B 119.6 C41A C40A C39A 120.1(16) C41A C40A H40B 120.0 C39A C40A H40B 120.0 C40A C41A C36A 119.7(15) C40A C41A H41B 120.1 C36A C41A H41B 120.1 C46 N2 C42 117.3(4) C46 N2 Co1 121.0(3) C42 N2 Co1 121.7(3) N2 C42 C43 123.0(4) N2 C42 H42A 118.5 C43 C42 H42A 118.5 C42 C43 C44 120.4(3) C42 C43 H43A 119.8 C44 C43 H43A 119.8 C43 C44 C45 116.0(3) C43 C44 C47 124.1(3) C45 C44 C47 119.8(3) C46 C45 C44 120.4(3) C46 C45 H45A 119.8 C44 C45 H45A 119.8 N2 C46 C45 122.8(3) N2 C46 H46A 118.6 C45 C46 H46A 118.6 C48 C47 C44 126.0(3) C48 C47 H47A 117.0 C44 C47 H47A 117.0 C47 C48 C49 126.9(3) C47 C48 H48A 116.6 C49 C48 H48A 116.6 C50 C49 C54 118.1(3) C50 C49 C48 118.9(3) C54 C49 C48 123.1(3) C51 C50 C49 120.6(3) C51 C50 H50A 119.7 C49 C50 H50A 119.7 C52 C51 C50 121.1(3) C52 C51 H51A 119.5 C50 C51 H51A 119.5 C51 C52 C53 119.6(3) C51 C52 H52A 120.2 C53 C52 H52A 120.2 C52 C53 C54 120.2(3) C52 C53 H53A 119.9 C54 C53 H53A 119.9 C53 C54 C49 120.5(3) C53 C54 H54A 119.8 C49 C54 H54A 119.8 C46A N2A C42A 121(2) C46A N2A Co1 123.2(18) C42A N2A Co1 115.6(18) N2A C42A C43A 120.1(19) N2A C42A H42B 120.0 C43A C42A H42B 120.0 C44A C43A C42A 119.2(17) C44A C43A H43B 120.4 C42A C43A H43B 120.4 C45A C44A C43A 118.0(14) C45A C44A C47A 120.4(15) C43A C44A C47A 121.6(15) C44A C45A C46A 120.8(16) C44A C45A H45B 119.6 C46A C45A H45B 119.6 N2A C46A C45A 119.0(18) N2A C46A H46B 120.5 C45A C46A H46B 120.5 C48A C47A C44A 131.3(17) C48A C47A H47B 114.3 C44A C47A H47B 114.3 C47A C48A C49A 129.3(16) C47A C48A H48B 115.4 C49A C48A H48B 115.4 C50A C49A C54A 120.5(13) C50A C49A C48A 123.9(15) C54A C49A C48A 115.6(14) C49A C50A C51A 118.0(15) C49A C50A H50B 121.0 C51A C50A H50B 121.0 C52A C51A C50A 119.1(16) C52A C51A H51B 120.4 C50A C51A H51B 120.4 C51A C52A C53A 122.4(17) C51A C52A H52B 118.8 C53A C52A H52B 118.8 C54A C53A C52A 118.6(16) C54A C53A H53B 120.7 C52A C53A H53B 120.7 C53A C54A C49A 121.1(15) C53A C54A H54B 119.4 C49A C54A H54B 119.4 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Co1 O3 1.8667(12) Co1 O4 1.8674(12) Co1 O2 1.9022(12) Co1 O1 1.9038(12) Co1 N2 1.925(5) Co1 N1 1.933(5) Co1 N2A 2.02(3) Co1 N1A 2.03(2) O1 C1 1.3041(19) O2 C6 1.2978(19) O3 C15 1.3417(19) O4 C20 1.3417(19) C1 C2 1.400(2) C1 C6 1.444(2) C2 C3 1.371(2) C2 H2A 0.9500 C3 C4 1.425(2) C3 C7 1.531(2) C4 C5 1.371(2) C4 H4A 0.9500 C5 C6 1.425(2) C5 C11 1.524(2) C7 C9 1.507(3) C7 C10 1.521(3) C7 C8 1.527(3) 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 1.528(3) C11 C12 1.532(3) C11 C14 1.533(3) 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 1.385(2) C15 C20 1.415(2) C16 C17 1.388(2) C16 H16A 0.9500 C17 C18 1.402(2) C17 C21 1.533(2) C18 C19 1.392(2) C18 H18A 0.9500 C19 C20 1.406(2) C19 C25 1.529(2) C21 C22A 1.475(9) C21 C24A 1.476(9) C21 C23 1.490(7) C21 C23A 1.550(8) C21 C22 1.553(9) C21 C24 1.565(7) 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 C22A H22D 0.9800 C22A H22E 0.9800 C22A H22F 0.9800 C23A H23D 0.9800 C23A H23E 0.9800 C23A H23F 0.9800 C24A H24D 0.9800 C24A H24E 0.9800 C24A H24F 0.9800 C25 C27 1.530(3) C25 C26 1.534(3) C25 C28 1.536(3) 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 N1 C33 1.338(4) N1 C29 1.343(4) C29 C30 1.371(4) C29 H29A 0.9500 C30 C31 1.388(4) C30 H30A 0.9500 C31 C32 1.396(4) C31 C34 1.463(3) C32 C33 1.379(4) C32 H32A 0.9500 C33 H33A 0.9500 C34 C35 1.313(4) C34 H34A 0.9500 C35 C36 1.467(4) C35 H35A 0.9500 C36 C41 1.382(4) C36 C37 1.393(4) C37 C38 1.377(4) C37 H37A 0.9500 C38 C39 1.361(5) C38 H38A 0.9500 C39 C40 1.384(5) C39 H39A 0.9500 C40 C41 1.390(4) C40 H40A 0.9500 C41 H41A 0.9500 N1A C29A 1.330(16) N1A C33A 1.332(16) C29A C30A 1.378(16) C29A H29B 0.9500 C30A C31A 1.378(15) C30A H30B 0.9500 C31A C32A 1.383(15) C31A C34A 1.477(14) C32A C33A 1.389(16) C32A H32B 0.9500 C33A H33B 0.9500 C34A C35A 1.320(14) C34A H34B 0.9500 C35A C36A 1.461(14) C35A H35B 0.9500 C36A C41A 1.379(16) C36A C37A 1.397(16) C37A C38A 1.435(16) C37A H37B 0.9500 C38A C39A 1.364(17) C38A H38B 0.9500 C39A C40A 1.367(16) C39A H39B 0.9500 C40A C41A 1.364(15) C40A H40B 0.9500 C41A H41B 0.9500 N2 C46 1.340(4) N2 C42 1.345(4) C42 C43 1.374(4) C42 H42A 0.9500 C43 C44 1.390(4) C43 H43A 0.9500 C44 C45 1.398(4) C44 C47 1.461(3) C45 C46 1.377(4) C45 H45A 0.9500 C46 H46A 0.9500 C47 C48 1.329(4) C47 H47A 0.9500 C48 C49 1.461(3) C48 H48A 0.9500 C49 C50 1.391(4) C49 C54 1.393(4) C50 C51 1.372(4) C50 H50A 0.9500 C51 C52 1.361(5) C51 H51A 0.9500 C52 C53 1.378(5) C52 H52A 0.9500 C53 C54 1.384(4) C53 H53A 0.9500 C54 H54A 0.9500 N2A C46A 1.333(16) N2A C42A 1.338(16) C42A C43A 1.380(16) C42A H42B 0.9500 C43A C44A 1.379(15) C43A H43B 0.9500 C44A C45A 1.372(15) C44A C47A 1.474(14) C45A C46A 1.386(16) C45A H45B 0.9500 C46A H46B 0.9500 C47A C48A 1.288(14) C47A H47B 0.9500 C48A C49A 1.479(14) C48A H48B 0.9500 C49A C50A 1.374(16) C49A C54A 1.393(16) C50A C51A 1.427(16) C50A H50B 0.9500 C51A C52A 1.354(16) C51A H51B 0.9500 C52A C53A 1.378(16) C52A H52B 0.9500 C53A C54A 1.352(15) C53A H53B 0.9500 C54A H54B 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 -175.55(11) O2 Co1 O1 C1 4.00(11) N2 Co1 O1 C1 -85.9(3) N1 Co1 O1 C1 94.7(2) N2A Co1 O1 C1 -86.3(14) N1A Co1 O1 C1 91.9(14) O3 Co1 O2 C6 177.03(11) O1 Co1 O2 C6 -3.17(11) N2 Co1 O2 C6 87.0(2) N1 Co1 O2 C6 -93.3(2) N2A Co1 O2 C6 82.3(12) N1A Co1 O2 C6 -98.6(12) O4 Co1 O3 C15 -3.57(11) O2 Co1 O3 C15 176.88(10) N2 Co1 O3 C15 -93.2(3) N1 Co1 O3 C15 86.2(2) N2A Co1 O3 C15 -92.9(15) N1A Co1 O3 C15 88.9(14) O3 Co1 O4 C20 1.87(10) O1 Co1 O4 C20 -177.95(10) N2 Co1 O4 C20 91.9(2) N1 Co1 O4 C20 -87.8(2) N2A Co1 O4 C20 96.6(13) N1A Co1 O4 C20 -82.6(12) Co1 O1 C1 C2 175.73(13) Co1 O1 C1 C6 -4.08(18) O1 C1 C2 C3 179.63(15) C6 C1 C2 C3 -0.6(3) C1 C2 C3 C4 -0.3(3) C1 C2 C3 C7 179.05(15) C2 C3 C4 C5 -0.1(3) C7 C3 C4 C5 -179.47(16) C3 C4 C5 C6 1.3(3) C3 C4 C5 C11 -178.43(16) Co1 O2 C6 C5 -178.23(13) Co1 O2 C6 C1 1.77(17) C4 C5 C6 O2 177.90(15) C11 C5 C6 O2 -2.3(3) C4 C5 C6 C1 -2.1(2) C11 C5 C6 C1 177.66(15) O1 C1 C6 O2 1.6(2) C2 C1 C6 O2 -178.20(14) O1 C1 C6 C5 -178.39(14) C2 C1 C6 C5 1.8(2) C2 C3 C7 C9 -109.9(2) C4 C3 C7 C9 69.4(2) C2 C3 C7 C10 10.1(3) C4 C3 C7 C10 -170.60(19) C2 C3 C7 C8 128.7(2) C4 C3 C7 C8 -52.0(2) C4 C5 C11 C13 1.9(3) C6 C5 C11 C13 -177.80(17) C4 C5 C11 C12 -118.10(19) C6 C5 C11 C12 62.2(2) C4 C5 C11 C14 121.83(19) C6 C5 C11 C14 -57.9(2) Co1 O3 C15 C16 -175.56(13) Co1 O3 C15 C20 4.59(17) O3 C15 C16 C17 -177.90(15) C20 C15 C16 C17 2.0(3) C15 C16 C17 C18 0.1(2) C15 C16 C17 C21 -178.69(15) C16 C17 C18 C19 -0.3(3) C21 C17 C18 C19 178.49(15) C17 C18 C19 C20 -1.5(3) C17 C18 C19 C25 178.25(16) Co1 O4 C20 C19 -179.09(13) Co1 O4 C20 C15 0.22(17) C18 C19 C20 O4 -177.18(14) C25 C19 C20 O4 3.1(2) C18 C19 C20 C15 3.5(2) C25 C19 C20 C15 -176.22(15) O3 C15 C20 O4 -3.3(2) C16 C15 C20 O4 176.80(14) O3 C15 C20 C19 176.01(14) C16 C15 C20 C19 -3.9(2) C16 C17 C21 C22A -39.8(5) C18 C17 C21 C22A 141.4(5) C16 C17 C21 C24A -160.5(6) C18 C17 C21 C24A 20.7(6) C16 C17 C21 C23 112.2(5) C18 C17 C21 C23 -66.5(5) C16 C17 C21 C23A 78.3(5) C18 C17 C21 C23A -100.5(5) C16 C17 C21 C22 -10.2(5) C18 C17 C21 C22 171.0(5) C16 C17 C21 C24 -127.0(4) C18 C17 C21 C24 54.2(4) C18 C19 C25 C27 -2.3(2) C20 C19 C25 C27 177.40(17) C18 C19 C25 C26 117.70(18) C20 C19 C25 C26 -62.6(2) C18 C19 C25 C28 -122.37(18) C20 C19 C25 C28 57.4(2) O3 Co1 N1 C33 -138.7(7) O4 Co1 N1 C33 -50.2(7) O2 Co1 N1 C33 128.4(7) O1 Co1 N1 C33 42.5(7) N1A Co1 N1 C33 -166(20) O3 Co1 N1 C29 39.5(7) O4 Co1 N1 C29 128.0(7) O2 Co1 N1 C29 -53.4(7) O1 Co1 N1 C29 -139.2(7) N1A Co1 N1 C29 12(19) C33 N1 C29 C30 3.2(10) Co1 N1 C29 C30 -175.1(5) N1 C29 C30 C31 -1.7(8) C29 C30 C31 C32 -0.7(6) C29 C30 C31 C34 177.6(4) C30 C31 C32 C33 1.3(6) C34 C31 C32 C33 -177.0(4) C29 N1 C33 C32 -2.5(10) Co1 N1 C33 C32 175.8(5) C31 C32 C33 N1 0.3(8) C30 C31 C34 C35 -6.9(5) C32 C31 C34 C35 171.3(3) C31 C34 C35 C36 -178.6(3) C34 C35 C36 C41 3.7(5) C34 C35 C36 C37 -176.5(3) C41 C36 C37 C38 -0.3(5) C35 C36 C37 C38 179.8(3) C36 C37 C38 C39 -0.3(6) C37 C38 C39 C40 0.7(6) C38 C39 C40 C41 -0.5(6) C37 C36 C41 C40 0.5(4) C35 C36 C41 C40 -179.6(3) C39 C40 C41 C36 -0.1(5) O3 Co1 N1A C29A 35(4) O4 Co1 N1A C29A 123(4) O2 Co1 N1A C29A -58(4) O1 Co1 N1A C29A -144(4) N1 Co1 N1A C29A -173(23) O3 Co1 N1A C33A -138(4) O4 Co1 N1A C33A -50(4) O2 Co1 N1A C33A 129(4) O1 Co1 N1A C33A 43(4) N1 Co1 N1A C33A 14(16) C33A N1A C29A C30A -9(7) Co1 N1A C29A C30A 178(3) N1A C29A C30A C31A 9(5) C29A C30A C31A C32A -10(4) C29A C30A C31A C34A 176(3) C30A C31A C32A C33A 11(4) C34A C31A C32A C33A -175(3) C29A N1A C33A C32A 10(7) Co1 N1A C33A C32A -177(3) C31A C32A C33A N1A -11(5) C30A C31A C34A C35A -164(2) C32A C31A C34A C35A 22(3) C31A C34A C35A C36A 172.2(19) C34A C35A C36A C41A 172.6(19) C34A C35A C36A C37A -5(3) C41A C36A C37A C38A 1(3) C35A C36A C37A C38A 178.3(19) C36A C37A C38A C39A -4(4) C37A C38A C39A C40A 6(4) C38A C39A C40A C41A -6(4) C39A C40A C41A C36A 3(3) C37A C36A C41A C40A -1(3) C35A C36A C41A C40A -178.3(17) O3 Co1 N2 C46 -39.7(7) O4 Co1 N2 C46 -128.1(7) O2 Co1 N2 C46 53.3(7) O1 Co1 N2 C46 139.1(7) N2A Co1 N2 C46 144(22) O3 Co1 N2 C42 143.9(8) O4 Co1 N2 C42 55.4(8) O2 Co1 N2 C42 -123.2(8) O1 Co1 N2 C42 -37.3(8) N2A Co1 N2 C42 -32(21) C46 N2 C42 C43 -0.3(13) Co1 N2 C42 C43 176.2(6) N2 C42 C43 C44 -1.9(11) C42 C43 C44 C45 3.0(7) C42 C43 C44 C47 -175.2(5) C43 C44 C45 C46 -2.1(6) C47 C44 C45 C46 176.2(4) C42 N2 C46 C45 1.3(11) Co1 N2 C46 C45 -175.3(5) C44 C45 C46 N2 0.0(8) C43 C44 C47 C48 9.4(5) C45 C44 C47 C48 -168.7(3) C44 C47 C48 C49 178.0(3) C47 C48 C49 C50 175.6(3) C47 C48 C49 C54 -4.3(4) C54 C49 C50 C51 0.3(5) C48 C49 C50 C51 -179.6(3) C49 C50 C51 C52 0.3(6) C50 C51 C52 C53 -0.4(6) C51 C52 C53 C54 -0.1(6) C52 C53 C54 C49 0.7(5) C50 C49 C54 C53 -0.7(4) C48 C49 C54 C53 179.2(3) O3 Co1 N2A C46A -40(5) O4 Co1 N2A C46A -128(5) O2 Co1 N2A C46A 53(5) O1 Co1 N2A C46A 139(5) N2 Co1 N2A C46A -36(18) O3 Co1 N2A C42A 135(4) O4 Co1 N2A C42A 46(4) O2 Co1 N2A C42A -132(4) O1 Co1 N2A C42A -46(4) N2 Co1 N2A C42A 139(25) C46A N2A C42A C43A -15(8) Co1 N2A C42A C43A 171(4) N2A C42A C43A C44A 14(6) C42A C43A C44A C45A -3(4) C42A C43A C44A C47A 174(3) C43A C44A C45A C46A -7(4) C47A C44A C45A C46A 175(3) C42A N2A C46A C45A 4(7) Co1 N2A C46A C45A 178(3) C44A C45A C46A N2A 7(6) C45A C44A C47A C48A -16(4) C43A C44A C47A C48A 166(2) C44A C47A C48A C49A -173(2) C47A C48A C49A C50A 4(3) C47A C48A C49A C54A -176.9(19) C54A C49A C50A C51A 4(3) C48A C49A C50A C51A -176(2) C49A C50A C51A C52A -5(4) C50A C51A C52A C53A 4(4) C51A C52A C53A C54A -3(4) C52A C53A C54A C49A 2(3) C50A C49A C54A C53A -3(3) C48A C49A C54A C53A 177.8(17)