#------------------------------------------------------------------------------ #$Date: 2026-05-05 10:29:47 +0100 (Tue, 05 May 2026) $ #$Revision: 305841 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064338.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_7064338 loop_ _publ_author_name 'Sun, Yi-Lian' 'Wan, Jia-Qi' 'He, Ying' 'Lv, Bin' 'Zhou, Shi-Yu' 'Li, Si-Tong' 'Liu, Yu' 'Li, Wen-Ze' 'Luan, Jian' 'Zhang, Xiao-Sa' _publ_section_title ; Cobalt-based metal--organic framework derived Co/CoO@C under moderate temperature for improving the performance of photocatalytic degradation of organic pollutants ; _journal_issue 15 _journal_name_full 'New Journal of Chemistry' _journal_page_first 6280 _journal_page_last 6288 _journal_paper_doi 10.1039/D5NJ03932K _journal_volume 50 _journal_year 2026 _chemical_formula_moiety 'C39 H29 Co N6 O8, 3(H2 O)' _chemical_formula_sum 'C39 H35 Co N6 O11' _chemical_formula_weight 822.66 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_block_doi 10.5517/ccdc.csd.cc2p9405 _audit_creation_date 2026-03-11 _audit_creation_method ; Olex2 1.2-beta (compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335) ; _audit_update_record ; 2026-03-11 deposited with the CCDC. 2026-03-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.321(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.4220(18) _cell_length_b 13.846(2) _cell_length_c 23.515(4) _cell_measurement_reflns_used 9969 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.216 _cell_measurement_theta_min 2.276 _cell_volume 3708.3(10) _computing_cell_refinement 'SAINT V8.40A (?, 2016)' _computing_data_collection 'SMART (Bruker, 2001)' _computing_data_reduction 'SAINT V8.40A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SIR2004 (Burla et al., 2007)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0504 _diffrn_reflns_av_unetI/netI 0.0395 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 56250 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.343 _diffrn_reflns_theta_min 2.276 _exptl_absorpt_coefficient_mu 0.535 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6522 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0730 before and 0.0583 after correction. The Ratio of minimum to maximum transmission is 0.8746. The \l/2 correction factor is Not present. ; _exptl_crystal_colour YELLOW _exptl_crystal_density_diffrn 1.474 _exptl_crystal_density_method 'not measured' _exptl_crystal_description BLOCK _exptl_crystal_F_000 1704 _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.13 _refine_diff_density_max 0.454 _refine_diff_density_min -0.434 _refine_diff_density_rms 0.061 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 568 _refine_ls_number_reflns 9226 _refine_ls_number_restraints 55 _refine_ls_restrained_S_all 1.012 _refine_ls_R_factor_all 0.0811 _refine_ls_R_factor_gt 0.0460 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+2.3863P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1122 _refine_ls_wR_factor_ref 0.1303 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6349 _reflns_number_total 9226 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj03932k2.cif _cod_data_source_block Co_MOF _cod_depositor_comments 'Adding full bibliography for 7064338.cif.' _cod_original_cell_volume 3708.2(10) _cod_database_code 7064338 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, {H1WA,H1WB} of O1W, {H2WA,H2WB} of O2W, All N(H) groups At 1.5 times of: {H3WA,H3WB} of O3W, {H8A,H8B} of O8, {H4WA,H4WB} of O4W, {H4WG,H4WH} of O4WC, {H4WC,H4WD} of O4WA, {H2WC,H2WD} of O2W', {H4WE,H4WF} of O4WB 2. Uiso/Uaniso restraints and constraints O4WA \\sim O4W \\sim O8 \\sim O4WC \\sim O4WB: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O4WB) \\sim Ueq, Uanis(O4WC) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O4W) \\sim Ueq, Uanis(O4WA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 3. Others 1*[Sof(O4WB)+Sof(H4WE)+Sof(H4WF)]+1*[Sof(O4W)+Sof(H4WA)+Sof(H4WB)]+1* [Sof(O4WA)+Sof(H4WC)+Sof(H4WD)]+1*[Sof(O4WC)+Sof(H4WG)+Sof(H4WH)]+1*[Sof(O8)+ Sof(H8A)+Sof(H8B)]=1 with esd of 0 Sof(O2W')=Sof(H2WC)=Sof(H2WD)=1-FVAR(1) Sof(O2W)=Sof(H2WA)=Sof(H2WB)=FVAR(1) Sof(O4WB)=Sof(H4WE)=Sof(H4WF)=FVAR(2) Sof(O4W)=Sof(H4WA)=Sof(H4WB)=FVAR(3) Sof(O4WA)=Sof(H4WC)=Sof(H4WD)=FVAR(4) Sof(O4WC)=Sof(H4WG)=Sof(H4WH)=FVAR(5) Sof(O8)=Sof(H8A)=Sof(H8B)=FVAR(6) 4.a Riding coordinates: O1W(H1WA,H1WB), O2W(H2WA,H2WB), O2W'(H2WC,H2WD), O4W(H4WA,H4WB), O4WA(H4WC, H4WD), O4WB(H4WE,H4WF), O4WC(H4WG,H4WH), O8(H8A,H8B) 4.b Free rotating group: O3W(H3WA,H3WB) 4.c Aromatic/amide H refined with riding coordinates: N3(H3), N4(H4), N6(H6), C1(H1), C2(H2), C3(H3A), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C26(H26), C27(H27), C30(H30), C31(H31), C35(H35), C36(H36), C37(H37), C38(H38) ; _shelx_res_file ; luan.res created by SHELXL-2014/7 TITL luan in P2(1)/n CELL 0.71073 11.422 13.8459 23.5146 90 94.321 90 ZERR 4 0.0018 0.0022 0.0039 0 0.005 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Co N O UNIT 156 140 4 24 44 SIMU 0.01 0.02 2 O4WA O4W O8 O4WC O4WB ISOR 0.01 0.02 O4WB O4WC O8 O4W O4WA SUMP 1 0 1 3 1 4 1 5 1 6 1 7 L.S. 14 PLAN 5 CONF BOND $H LIST 1 MORE -1 fmap 2 acta MERG 2 OMIT 0 1 3 OMIT 0 2 2 OMIT 1 0 1 REM REM REM WGHT 0.059200 2.386300 FVAR 0.09447 0.60731 0.16874 0.45638 0.13714 0.13091 0.10685 CO1 3 -0.984133 -0.118193 0.257069 11.00000 0.01487 0.04125 = 0.03510 0.00832 -0.00425 0.00271 O1 5 -0.804838 -0.104366 0.257984 11.00000 0.01779 0.06056 = 0.04117 0.01423 -0.00056 0.00027 O1W 5 -0.978773 -0.044379 0.336093 11.00000 0.03793 0.06270 = 0.05151 -0.00870 -0.00277 -0.00057 AFIX 3 H1WA 2 -1.043403 -0.047189 0.351733 11.00000 -1.20000 H1WB 2 -0.926323 -0.031619 0.362603 11.00000 -1.20000 AFIX 0 O2 5 -0.770844 -0.071247 0.167758 11.00000 0.02835 0.06045 = 0.03980 0.01661 -0.00679 0.00019 O3 5 -0.210159 -0.089081 0.343999 11.00000 0.02433 0.18430 = 0.04562 -0.03023 -0.00641 0.00888 O4 5 -0.166628 -0.129896 0.257367 11.00000 0.01660 0.05116 = 0.04138 0.00225 -0.00083 0.00223 O5 5 -1.267067 0.013078 0.082529 11.00000 0.04540 0.04322 = 0.06179 0.00146 -0.01972 -0.00052 O6 5 -1.747730 0.369167 -0.043121 11.00000 0.05649 0.05122 = 0.06906 -0.00651 -0.02363 0.00934 O7 5 -0.687264 -0.274951 0.434103 11.00000 0.03830 0.03600 = 0.04555 0.00036 -0.01352 0.00373 N1 4 -1.012343 0.016762 0.212449 11.00000 0.02471 0.04257 = 0.04103 0.00646 -0.00521 0.00300 N2 4 -1.996150 0.209138 -0.179842 11.00000 0.02370 0.04460 = 0.03736 0.00756 -0.00156 0.00320 N3 4 -1.265987 0.174972 0.069960 11.00000 0.03505 0.04245 = 0.05032 0.00757 -0.01782 -0.00230 AFIX 43 H3 2 -1.225034 0.226525 0.076217 11.00000 -1.20000 AFIX 0 N4 4 -1.703946 0.210680 -0.054589 11.00000 0.03365 0.04655 = 0.03827 -0.00310 -0.00959 0.00453 AFIX 43 H4 2 -1.730664 0.157602 -0.069471 11.00000 -1.20000 AFIX 0 N5 4 -0.956217 -0.251336 0.305337 11.00000 0.02357 0.04093 = 0.03470 0.00825 -0.00560 0.00383 N6 4 -0.686858 -0.438579 0.423476 11.00000 0.03062 0.03315 = 0.03001 0.00040 -0.01226 0.00646 AFIX 43 H6 2 -0.721263 -0.484506 0.404090 11.00000 -1.20000 AFIX 0 C1 1 -0.938072 0.091769 0.217936 11.00000 0.02306 0.04491 = 0.03722 -0.00201 -0.00172 0.00408 AFIX 43 H1 2 -0.874951 0.088574 0.245264 11.00000 -1.20000 AFIX 0 C2 1 -0.951753 0.173012 0.184738 11.00000 0.02848 0.03848 = 0.04223 -0.00285 0.00122 -0.00124 AFIX 43 H2 2 -0.899713 0.224368 0.190441 11.00000 -1.20000 AFIX 0 C3 1 -1.043345 0.178453 0.142640 11.00000 0.03240 0.03830 = 0.03825 0.00483 0.00110 0.00281 AFIX 43 H3A 2 -1.052806 0.232477 0.119245 11.00000 -1.20000 AFIX 0 C4 1 -1.120181 0.101381 0.136408 11.00000 0.02562 0.03855 = 0.03525 0.00302 -0.00216 0.00352 C5 1 -1.101951 0.023699 0.172886 11.00000 0.02711 0.03889 = 0.04770 0.00580 -0.00831 -0.00066 AFIX 43 H5 2 -1.155536 -0.026935 0.169648 11.00000 -1.20000 AFIX 0 C6 1 -1.223278 0.092541 0.093141 11.00000 0.02959 0.04183 = 0.03837 0.00429 -0.00525 0.00217 C7 1 -1.373984 0.183925 0.035737 11.00000 0.03225 0.04393 = 0.03792 0.00829 -0.00787 0.00108 C8 1 -1.413787 0.115374 -0.003209 11.00000 0.04554 0.04552 = 0.04400 -0.00320 -0.01411 0.01369 AFIX 43 H8 2 -1.367936 0.061550 -0.009689 11.00000 -1.20000 AFIX 0 C9 1 -1.522813 0.126585 -0.032951 11.00000 0.04368 0.04978 = 0.03948 -0.00442 -0.01272 0.00699 AFIX 43 H9 2 -1.549707 0.079795 -0.059143 11.00000 -1.20000 AFIX 0 C10 1 -1.591403 0.206077 -0.024099 11.00000 0.02986 0.04508 = 0.03224 0.00438 -0.00530 0.00308 C11 1 -1.550940 0.274952 0.014838 11.00000 0.04315 0.05174 = 0.05254 -0.01116 -0.01389 0.01281 AFIX 43 H11 2 -1.596614 0.328852 0.021384 11.00000 -1.20000 AFIX 0 C12 1 -1.442173 0.263742 0.044187 11.00000 0.04417 0.04506 = 0.05369 -0.00996 -0.01933 0.00361 AFIX 43 H12 2 -1.414770 0.310911 0.070022 11.00000 -1.20000 AFIX 0 C13 1 -1.772901 0.288946 -0.062625 11.00000 0.03779 0.04782 = 0.03598 0.00190 -0.00800 0.00376 C14 1 -1.886388 0.276527 -0.098003 11.00000 0.03134 0.04445 = 0.03608 0.00535 -0.00380 0.00465 C15 1 -1.897477 0.216391 -0.144878 11.00000 0.02410 0.04801 = 0.03496 0.00682 -0.00159 0.00715 AFIX 43 H15 2 -1.833263 0.178745 -0.152797 11.00000 -1.20000 AFIX 0 C16 1 -2.084659 0.325304 -0.121207 11.00000 0.03303 0.05281 = 0.06291 -0.00221 0.00212 0.01471 AFIX 43 H16 2 -2.150653 0.361066 -0.113670 11.00000 -1.20000 AFIX 0 C17 1 -2.087131 0.264622 -0.167333 11.00000 0.02342 0.04560 = 0.05295 0.00894 -0.00206 0.00496 AFIX 43 H17 2 -2.155632 0.261717 -0.191297 11.00000 -1.20000 AFIX 0 C18 1 -1.982358 0.332447 -0.086066 11.00000 0.04330 0.05107 = 0.04923 -0.00640 -0.00022 0.00860 AFIX 43 H18 2 -1.977940 0.374057 -0.054931 11.00000 -1.20000 AFIX 0 C19 1 -1.034241 -0.324007 0.301257 11.00000 0.02435 0.04885 = 0.03791 0.00514 -0.00662 0.00149 AFIX 43 H19 2 -1.101062 -0.316905 0.276469 11.00000 -1.20000 AFIX 0 C20 1 -1.020412 -0.408239 0.331802 11.00000 0.02451 0.04071 = 0.04690 0.00244 -0.00292 -0.00237 AFIX 43 H20 2 -1.077002 -0.456572 0.328008 11.00000 -1.20000 AFIX 0 C21 1 -0.920738 -0.419871 0.368325 11.00000 0.03087 0.03588 = 0.03851 0.00848 -0.00069 0.00503 AFIX 43 H21 2 -0.908923 -0.476497 0.389244 11.00000 -1.20000 AFIX 0 C22 1 -0.839015 -0.346338 0.373326 11.00000 0.02286 0.03678 = 0.02931 0.00446 -0.00219 0.00616 C23 1 -0.861018 -0.262879 0.341533 11.00000 0.02431 0.03623 = 0.03433 0.00597 -0.00350 0.00419 AFIX 43 H23 2 -0.807041 -0.212603 0.345579 11.00000 -1.20000 AFIX 0 C24 1 -0.729997 -0.349432 0.413480 11.00000 0.02701 0.03773 = 0.02695 0.00464 -0.00296 0.00628 C25 1 -0.591273 -0.466129 0.462202 11.00000 0.02590 0.03436 = 0.02511 0.00216 -0.00500 0.00591 C26 1 -0.528759 -0.402496 0.498736 11.00000 0.04124 0.03300 = 0.03589 -0.00153 -0.01357 0.00953 AFIX 43 H26 2 -0.547188 -0.337061 0.498071 11.00000 -1.20000 AFIX 0 C27 1 -0.438733 -0.437006 0.536206 11.00000 0.03817 0.03463 = 0.03470 -0.00429 -0.01397 0.00477 AFIX 43 H27 2 -0.397689 -0.394141 0.560772 11.00000 -1.20000 AFIX 0 C28 1 -0.738103 -0.089379 0.218012 11.00000 0.01884 0.03590 = 0.04131 0.00679 -0.00323 0.00095 C29 1 -0.607970 -0.097423 0.236133 11.00000 0.01663 0.04080 = 0.03392 0.00850 0.00017 0.00090 C30 1 -0.561088 -0.042892 0.280365 11.00000 0.02111 0.05382 = 0.04542 -0.00560 0.00066 0.00938 AFIX 43 H30 2 -0.609205 -0.001385 0.299189 11.00000 -1.20000 AFIX 0 C31 1 -0.440904 -0.048544 0.297929 11.00000 0.02295 0.05561 = 0.04146 -0.00820 -0.00365 0.00160 AFIX 43 H31 2 -0.409969 -0.007550 0.326576 11.00000 -1.20000 AFIX 0 C32 1 -0.368347 -0.112938 0.273876 11.00000 0.01810 0.04712 = 0.03622 0.00570 0.00095 0.00205 C33 1 -0.238332 -0.111313 0.293672 11.00000 0.01970 0.05850 = 0.04144 0.00195 -0.00197 0.00557 C34 1 -0.416101 -0.176738 0.230216 11.00000 0.01871 0.04013 = 0.03566 0.00592 0.00308 0.00093 C35 1 -0.353539 -0.256370 0.209687 11.00000 0.02336 0.04298 = 0.05485 0.00107 0.00704 0.00178 AFIX 43 H35 2 -0.276663 -0.267178 0.224215 11.00000 -1.20000 AFIX 0 C36 1 -0.402654 -0.317145 0.169495 11.00000 0.03960 0.04283 = 0.06359 -0.00695 0.01363 -0.00029 AFIX 43 H36 2 -0.360106 -0.369807 0.157712 11.00000 -1.20000 AFIX 0 C37 1 -0.517635 -0.301125 0.145449 11.00000 0.04252 0.04744 = 0.05252 -0.00998 0.00444 -0.00844 AFIX 43 H37 2 -0.549276 -0.340761 0.116280 11.00000 -1.20000 AFIX 0 C38 1 -0.582010 -0.227701 0.164992 11.00000 0.02949 0.04991 = 0.04271 0.00231 -0.00251 -0.00615 AFIX 43 H38 2 -0.658052 -0.217887 0.149010 11.00000 -1.20000 AFIX 0 C39 1 -0.536557 -0.165487 0.209122 11.00000 0.02004 0.03839 = 0.03596 0.00711 0.00084 -0.00191 PART 1 O2W 5 -0.333707 -0.128934 0.432129 21.00000 0.07997 0.06767 = 0.07166 -0.00052 0.00487 -0.00038 AFIX 3 H2WA 2 -0.310067 -0.085384 0.410219 21.00000 -1.20000 H2WB 2 -0.385717 -0.088284 0.440189 21.00000 -1.20000 AFIX 0 PART 0 PART 2 O2W' 5 -0.337187 -0.074615 0.442285 -21.00000 0.08304 0.12333 = 0.08017 0.00677 0.01552 -0.00932 AFIX 3 H2WC 2 -0.321527 -0.072105 0.407545 -21.00000 -1.50000 H2WD 2 -0.273737 -0.057825 0.460885 -21.00000 -1.50000 AFIX 6 PART 0 O3W 5 -0.582393 -0.088696 0.433795 11.00000 0.11579 0.09175 = 0.18410 0.02835 0.03731 -0.00524 H3WA 2 -0.577456 -0.149856 0.435902 11.00000 -1.50000 H3WB 2 -0.646698 -0.073069 0.415589 11.00000 -1.50000 AFIX 0 PART 1 O4W 5 -0.804401 0.007993 0.422207 41.00000 0.05891 0.08451 = 0.10096 0.00737 -0.02943 -0.01138 AFIX 3 H4WA 2 -0.779811 -0.049967 0.422397 41.00000 -1.50000 H4WB 2 -0.748141 0.039913 0.438777 41.00000 -1.50000 AFIX 0 PART 0 PART 2 O4WA 5 -0.767747 -0.019426 0.388957 51.00000 0.04654 0.09187 = 0.10703 -0.01649 -0.02598 -0.02221 AFIX 3 H4WC 2 -0.711807 -0.000026 0.369957 51.00000 -1.50000 H4WD 2 -0.791477 0.031204 0.404997 51.00000 -1.50000 AFIX 0 PART 0 PART -1 O4WB 5 -0.930069 0.002504 0.530746 31.00000 0.08376 0.02602 = 0.08842 -0.01900 -0.03046 0.02904 AFIX 3 H4WE 2 -0.949069 0.002794 0.495086 31.00000 -1.50000 H4WF 2 -0.982549 -0.031716 0.544776 31.00000 -1.50000 AFIX 0 PART 0 PART 4 O4WC 5 -0.849393 0.023418 0.502770 61.00000 0.07761 0.03484 = 0.08273 -0.00990 -0.03647 0.02145 AFIX 3 H4WG 2 -0.827933 0.072598 0.484580 61.00000 -1.50000 H4WH 2 -0.923623 0.022088 0.496400 61.00000 -1.50000 AFIX 0 PART 0 PART 5 O8 5 -0.791520 0.036818 0.470497 71.00000 0.06880 0.05931 = 0.09274 -0.00464 -0.02633 0.00662 AFIX 3 H8A 2 -0.831530 0.087898 0.463907 71.00000 -1.50000 H8B 2 -0.720830 0.056308 0.474797 71.00000 -1.50000 AFIX 0 HKLF 4 REM luan in P2(1)/n REM R1 = 0.0460 for 6349 Fo > 4sig(Fo) and 0.0811 for all 9226 data REM 568 parameters refined using 55 restraints END WGHT 0.0592 2.3764 REM Highest difference peak 0.454, deepest hole -0.434, 1-sigma level 0.061 Q1 1 -0.7491 -0.0756 0.4084 11.00000 0.05 0.45 Q2 1 -0.4995 -0.0389 0.4687 11.00000 0.05 0.37 Q3 1 -0.9825 -0.0010 0.5405 11.00000 0.05 0.34 Q4 1 -0.7951 0.0161 0.3949 11.00000 0.05 0.33 Q5 1 -0.7651 -0.0160 0.3678 11.00000 0.05 0.32 ; _shelx_res_checksum 17254 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co -0.98413(2) -0.11819(2) 0.25707(2) 0.03072(10) Uani 1 1 d . . . . . O1 O -0.80484(13) -0.10437(13) 0.25798(7) 0.0400(4) Uani 1 1 d . . . . . O1W O -0.97877(16) -0.04438(14) 0.33609(8) 0.0510(5) Uani 1 1 d . . . . . H1WA H -1.0434 -0.0472 0.3517 0.061 Uiso 1 1 d R . . . . H1WB H -0.9263 -0.0316 0.3626 0.061 Uiso 1 1 d R . . . . O2 O -0.77084(15) -0.07125(14) 0.16776(7) 0.0433(4) Uani 1 1 d . . . . . O3 O -0.21016(17) -0.0891(2) 0.34400(9) 0.0852(9) Uani 1 1 d . . . . . O4 O -0.16663(13) -0.12990(13) 0.25737(7) 0.0365(4) Uani 1 1 d . . . . . O5 O -1.26707(17) 0.01308(14) 0.08253(9) 0.0513(5) Uani 1 1 d . . . . . O6 O -1.74773(19) 0.36917(15) -0.04312(10) 0.0604(6) Uani 1 1 d . . . . . O7 O -0.68726(15) -0.27495(12) 0.43410(8) 0.0408(4) Uani 1 1 d . . . . . N1 N -1.01234(17) 0.01676(15) 0.21245(9) 0.0365(5) Uani 1 1 d . . . . . N2 N -1.99615(16) 0.20914(15) -0.17984(9) 0.0354(5) Uani 1 1 d . . . . . N3 N -1.26599(18) 0.17497(16) 0.06996(9) 0.0437(5) Uani 1 1 d . . . . . H3 H -1.2250 0.2265 0.0762 0.052 Uiso 1 1 calc R . . . . N4 N -1.70395(18) 0.21068(16) -0.05459(9) 0.0401(5) Uani 1 1 d . . . . . H4 H -1.7307 0.1576 -0.0695 0.048 Uiso 1 1 calc R . . . . N5 N -0.95622(16) -0.25134(15) 0.30534(8) 0.0335(4) Uani 1 1 d . . . . . N6 N -0.68686(17) -0.43858(14) 0.42348(8) 0.0320(4) Uani 1 1 d . . . . . H6 H -0.7213 -0.4845 0.4041 0.038 Uiso 1 1 calc R . . . . C1 C -0.9381(2) 0.09177(18) 0.21794(10) 0.0353(5) Uani 1 1 d . . . . . H1 H -0.8750 0.0886 0.2453 0.042 Uiso 1 1 calc R . . . . C2 C -0.9518(2) 0.17301(18) 0.18474(11) 0.0365(5) Uani 1 1 d . . . . . H2 H -0.8997 0.2244 0.1904 0.044 Uiso 1 1 calc R . . . . C3 C -1.0433(2) 0.17845(18) 0.14264(10) 0.0364(5) Uani 1 1 d . . . . . H3A H -1.0528 0.2325 0.1192 0.044 Uiso 1 1 calc R . . . . C4 C -1.1202(2) 0.10138(17) 0.13641(10) 0.0334(5) Uani 1 1 d . . . . . C5 C -1.1020(2) 0.02370(18) 0.17289(11) 0.0385(6) Uani 1 1 d . . . . . H5 H -1.1555 -0.0269 0.1696 0.046 Uiso 1 1 calc R . . . . C6 C -1.2233(2) 0.09254(19) 0.09314(11) 0.0370(6) Uani 1 1 d . . . . . C7 C -1.3740(2) 0.18393(19) 0.03574(11) 0.0386(6) Uani 1 1 d . . . . . C8 C -1.4138(2) 0.1154(2) -0.00321(12) 0.0459(7) Uani 1 1 d . . . . . H8 H -1.3679 0.0616 -0.0097 0.055 Uiso 1 1 calc R . . . . C9 C -1.5228(2) 0.1266(2) -0.03295(11) 0.0451(6) Uani 1 1 d . . . . . H9 H -1.5497 0.0798 -0.0591 0.054 Uiso 1 1 calc R . . . . C10 C -1.5914(2) 0.20608(19) -0.02410(10) 0.0361(5) Uani 1 1 d . . . . . C11 C -1.5509(2) 0.2750(2) 0.01484(12) 0.0500(7) Uani 1 1 d . . . . . H11 H -1.5966 0.3289 0.0214 0.060 Uiso 1 1 calc R . . . . C12 C -1.4422(2) 0.2637(2) 0.04419(13) 0.0488(7) Uani 1 1 d . . . . . H12 H -1.4148 0.3109 0.0700 0.059 Uiso 1 1 calc R . . . . C13 C -1.7729(2) 0.2889(2) -0.06263(11) 0.0411(6) Uani 1 1 d . . . . . C14 C -1.8864(2) 0.27653(19) -0.09800(10) 0.0376(6) Uani 1 1 d . . . . . C15 C -1.8975(2) 0.21639(19) -0.14488(10) 0.0359(5) Uani 1 1 d . . . . . H15 H -1.8333 0.1787 -0.1528 0.043 Uiso 1 1 calc R . . . . C16 C -2.0847(2) 0.3253(2) -0.12121(13) 0.0497(7) Uani 1 1 d . . . . . H16 H -2.1507 0.3611 -0.1137 0.060 Uiso 1 1 calc R . . . . C17 C -2.0871(2) 0.26462(19) -0.16733(12) 0.0409(6) Uani 1 1 d . . . . . H17 H -2.1556 0.2617 -0.1913 0.049 Uiso 1 1 calc R . . . . C18 C -1.9824(2) 0.3324(2) -0.08607(12) 0.0481(7) Uani 1 1 d . . . . . H18 H -1.9779 0.3741 -0.0549 0.058 Uiso 1 1 calc R . . . . C19 C -1.0342(2) -0.32401(19) 0.30126(10) 0.0375(6) Uani 1 1 d . . . . . H19 H -1.1011 -0.3169 0.2765 0.045 Uiso 1 1 calc R . . . . C20 C -1.0204(2) -0.40824(18) 0.33180(11) 0.0377(6) Uani 1 1 d . . . . . H20 H -1.0770 -0.4566 0.3280 0.045 Uiso 1 1 calc R . . . . C21 C -0.9207(2) -0.41987(18) 0.36833(10) 0.0353(5) Uani 1 1 d . . . . . H21 H -0.9089 -0.4765 0.3892 0.042 Uiso 1 1 calc R . . . . C22 C -0.83902(19) -0.34634(17) 0.37333(9) 0.0299(5) Uani 1 1 d . . . . . C23 C -0.86102(19) -0.26288(17) 0.34153(10) 0.0319(5) Uani 1 1 d . . . . . H23 H -0.8070 -0.2126 0.3456 0.038 Uiso 1 1 calc R . . . . C24 C -0.73000(19) -0.34943(18) 0.41348(9) 0.0308(5) Uani 1 1 d . . . . . C25 C -0.59127(19) -0.46613(16) 0.46220(9) 0.0288(5) Uani 1 1 d . . . . . C26 C -0.5288(2) -0.40250(18) 0.49874(10) 0.0375(6) Uani 1 1 d . . . . . H26 H -0.5472 -0.3371 0.4981 0.045 Uiso 1 1 calc R . . . . C27 C -0.4387(2) -0.43701(17) 0.53621(10) 0.0367(6) Uani 1 1 d . . . . . H27 H -0.3977 -0.3941 0.5608 0.044 Uiso 1 1 calc R . . . . C28 C -0.73810(19) -0.08938(17) 0.21801(10) 0.0323(5) Uani 1 1 d . . . . . C29 C -0.60797(18) -0.09742(17) 0.23613(10) 0.0305(5) Uani 1 1 d . . . . . C30 C -0.5611(2) -0.0429(2) 0.28037(11) 0.0402(6) Uani 1 1 d . . . . . H30 H -0.6092 -0.0014 0.2992 0.048 Uiso 1 1 calc R . . . . C31 C -0.4409(2) -0.0485(2) 0.29793(11) 0.0403(6) Uani 1 1 d . . . . . H31 H -0.4100 -0.0075 0.3266 0.048 Uiso 1 1 calc R . . . . C32 C -0.36835(19) -0.11294(18) 0.27388(10) 0.0339(5) Uani 1 1 d . . . . . C33 C -0.2383(2) -0.1113(2) 0.29367(11) 0.0401(6) Uani 1 1 d . . . . . C34 C -0.41610(18) -0.17674(17) 0.23022(10) 0.0314(5) Uani 1 1 d . . . . . C35 C -0.3535(2) -0.25637(19) 0.20969(12) 0.0402(6) Uani 1 1 d . . . . . H35 H -0.2767 -0.2672 0.2242 0.048 Uiso 1 1 calc R . . . . C36 C -0.4027(2) -0.3171(2) 0.16949(13) 0.0482(7) Uani 1 1 d . . . . . H36 H -0.3601 -0.3698 0.1577 0.058 Uiso 1 1 calc R . . . . C37 C -0.5176(2) -0.3011(2) 0.14545(13) 0.0474(7) Uani 1 1 d . . . . . H37 H -0.5493 -0.3408 0.1163 0.057 Uiso 1 1 calc R . . . . C38 C -0.5820(2) -0.22770(19) 0.16499(11) 0.0410(6) Uani 1 1 d . . . . . H38 H -0.6581 -0.2179 0.1490 0.049 Uiso 1 1 calc R . . . . C39 C -0.53656(18) -0.16549(17) 0.20912(10) 0.0315(5) Uani 1 1 d . . . . . O2W O -0.3337(6) -0.1289(11) 0.4321(4) 0.073(3) Uani 0.61(4) 1 d . . P A 1 H2WA H -0.3101 -0.0854 0.4102 0.088 Uiso 0.61(4) 1 d R . P A 1 H2WB H -0.3857 -0.0883 0.4402 0.088 Uiso 0.61(4) 1 d R . P A 1 O2W' O -0.3372(10) -0.075(3) 0.4423(7) 0.095(7) Uani 0.39(4) 1 d . . P A 2 H2WC H -0.3215 -0.0721 0.4075 0.143 Uiso 0.39(4) 1 d R . P A 2 H2WD H -0.2737 -0.0578 0.4609 0.143 Uiso 0.39(4) 1 d R . P A 2 O3W O -0.5824(3) -0.0887(3) 0.4338(2) 0.1292(13) Uani 1 1 d . . . . . H3WA H -0.5775 -0.1499 0.4359 0.194 Uiso 1 1 d G . . . . H3WB H -0.6467 -0.0731 0.4156 0.194 Uiso 1 1 d G . . . . O4W O -0.8044(5) 0.0080(5) 0.4222(3) 0.083(2) Uani 0.456(3) 1 d . U P B 1 H4WA H -0.7798 -0.0500 0.4224 0.125 Uiso 0.456(3) 1 d R . P B 1 H4WB H -0.7481 0.0399 0.4388 0.125 Uiso 0.456(3) 1 d R . P B 1 O4WA O -0.7677(18) -0.0194(16) 0.3890(11) 0.083(5) Uani 0.137(3) 1 d . U P C 2 H4WC H -0.7118 0.0000 0.3700 0.125 Uiso 0.137(3) 1 d R . P C 2 H4WD H -0.7915 0.0312 0.4050 0.125 Uiso 0.137(3) 1 d R . P C 2 O4WB O -0.9301(14) 0.0025(8) 0.5307(7) 0.068(4) Uani 0.169(3) 1 d . U P D -1 H4WE H -0.9491 0.0028 0.4951 0.102 Uiso 0.169(3) 1 d R . P D -1 H4WF H -0.9825 -0.0317 0.5448 0.102 Uiso 0.169(3) 1 d R . P D -1 O4WC O -0.849(2) 0.0234(12) 0.5028(10) 0.067(4) Uani 0.131(3) 1 d . U P E 4 H4WG H -0.8279 0.0726 0.4846 0.101 Uiso 0.131(3) 1 d R . P E 4 H4WH H -0.9236 0.0221 0.4964 0.101 Uiso 0.131(3) 1 d R . P E 4 O8 O -0.792(2) 0.0368(17) 0.4705(13) 0.075(4) Uani 0.107(3) 1 d . U P F 5 H8A H -0.8315 0.0879 0.4639 0.113 Uiso 0.107(3) 1 d R . P F 5 H8B H -0.7208 0.0563 0.4748 0.113 Uiso 0.107(3) 1 d R . P F 5 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 0.01487(14) 0.04125(19) 0.03510(18) 0.00832(14) -0.00425(11) 0.00271(12) O1 0.0178(7) 0.0606(12) 0.0412(10) 0.0142(8) -0.0006(7) 0.0003(7) O1W 0.0379(10) 0.0627(13) 0.0515(11) -0.0087(10) -0.0028(8) -0.0006(9) O2 0.0284(9) 0.0605(12) 0.0398(10) 0.0166(9) -0.0068(7) 0.0002(8) O3 0.0243(10) 0.184(3) 0.0456(12) -0.0302(15) -0.0064(9) 0.0089(14) O4 0.0166(7) 0.0512(10) 0.0414(9) 0.0022(8) -0.0008(7) 0.0022(7) O5 0.0454(11) 0.0432(11) 0.0618(13) 0.0015(9) -0.0197(9) -0.0005(9) O6 0.0565(13) 0.0512(12) 0.0691(14) -0.0065(11) -0.0236(11) 0.0093(10) O7 0.0383(9) 0.0360(9) 0.0456(10) 0.0004(8) -0.0135(8) 0.0037(8) N1 0.0247(10) 0.0426(12) 0.0410(12) 0.0065(9) -0.0052(8) 0.0030(9) N2 0.0237(9) 0.0446(12) 0.0374(11) 0.0076(9) -0.0016(8) 0.0032(8) N3 0.0351(11) 0.0425(12) 0.0503(13) 0.0076(10) -0.0178(10) -0.0023(10) N4 0.0336(11) 0.0466(12) 0.0383(11) -0.0031(10) -0.0096(9) 0.0045(9) N5 0.0236(9) 0.0409(11) 0.0347(10) 0.0083(9) -0.0056(8) 0.0038(8) N6 0.0306(10) 0.0331(10) 0.0300(10) 0.0004(8) -0.0123(8) 0.0065(8) C1 0.0231(11) 0.0449(14) 0.0372(13) -0.0020(11) -0.0017(9) 0.0041(10) C2 0.0285(12) 0.0385(13) 0.0422(14) -0.0028(11) 0.0012(10) -0.0012(10) C3 0.0324(12) 0.0383(13) 0.0382(13) 0.0048(11) 0.0011(10) 0.0028(10) C4 0.0256(11) 0.0386(13) 0.0353(12) 0.0030(10) -0.0022(9) 0.0035(9) C5 0.0271(12) 0.0389(13) 0.0477(15) 0.0058(11) -0.0083(10) -0.0007(10) C6 0.0296(12) 0.0418(14) 0.0384(13) 0.0043(11) -0.0052(10) 0.0022(10) C7 0.0322(12) 0.0439(14) 0.0379(13) 0.0083(11) -0.0079(10) 0.0011(11) C8 0.0455(15) 0.0455(15) 0.0440(15) -0.0032(12) -0.0141(12) 0.0137(12) C9 0.0437(15) 0.0498(16) 0.0395(14) -0.0044(12) -0.0127(11) 0.0070(12) C10 0.0299(12) 0.0451(14) 0.0322(12) 0.0044(11) -0.0053(10) 0.0031(10) C11 0.0432(15) 0.0517(17) 0.0525(17) -0.0112(14) -0.0139(13) 0.0128(13) C12 0.0442(15) 0.0451(15) 0.0537(17) -0.0100(13) -0.0193(13) 0.0036(12) C13 0.0378(14) 0.0478(16) 0.0360(13) 0.0019(12) -0.0080(11) 0.0038(12) C14 0.0313(12) 0.0444(14) 0.0361(13) 0.0054(11) -0.0038(10) 0.0047(11) C15 0.0241(11) 0.0480(14) 0.0350(13) 0.0068(11) -0.0016(9) 0.0072(10) C16 0.0330(13) 0.0528(17) 0.0629(18) -0.0022(15) 0.0021(12) 0.0147(12) C17 0.0234(11) 0.0456(15) 0.0530(16) 0.0089(13) -0.0021(10) 0.0050(10) C18 0.0433(15) 0.0511(16) 0.0492(16) -0.0064(13) -0.0002(12) 0.0086(13) C19 0.0243(11) 0.0489(15) 0.0379(13) 0.0051(11) -0.0066(9) 0.0015(10) C20 0.0245(11) 0.0407(14) 0.0469(14) 0.0024(11) -0.0029(10) -0.0024(10) C21 0.0309(12) 0.0359(13) 0.0385(13) 0.0085(11) -0.0007(10) 0.0050(10) C22 0.0229(10) 0.0368(12) 0.0293(11) 0.0045(10) -0.0022(9) 0.0062(9) C23 0.0243(11) 0.0362(12) 0.0343(12) 0.0060(10) -0.0035(9) 0.0042(9) C24 0.0270(11) 0.0377(13) 0.0269(11) 0.0046(10) -0.0030(9) 0.0063(10) C25 0.0259(11) 0.0344(12) 0.0251(11) 0.0022(9) -0.0050(8) 0.0059(9) C26 0.0412(14) 0.0330(13) 0.0359(13) -0.0015(10) -0.0136(11) 0.0095(10) C27 0.0382(13) 0.0346(13) 0.0347(13) -0.0043(10) -0.0140(10) 0.0048(10) C28 0.0188(10) 0.0359(12) 0.0413(13) 0.0068(10) -0.0032(9) 0.0010(9) C29 0.0166(10) 0.0408(13) 0.0339(12) 0.0085(10) 0.0002(9) 0.0009(9) C30 0.0211(11) 0.0538(16) 0.0454(14) -0.0056(12) 0.0007(10) 0.0094(11) C31 0.0229(11) 0.0556(16) 0.0415(14) -0.0082(12) -0.0036(10) 0.0016(11) C32 0.0181(10) 0.0471(14) 0.0362(12) 0.0057(11) 0.0009(9) 0.0020(10) C33 0.0197(11) 0.0585(16) 0.0414(14) 0.0019(12) -0.0020(10) 0.0056(11) C34 0.0187(10) 0.0401(13) 0.0357(12) 0.0059(10) 0.0031(9) 0.0009(9) C35 0.0234(11) 0.0430(14) 0.0548(16) 0.0011(12) 0.0070(11) 0.0018(10) C36 0.0396(14) 0.0428(15) 0.0636(18) -0.0069(14) 0.0136(13) -0.0003(12) C37 0.0425(15) 0.0474(16) 0.0525(16) -0.0100(13) 0.0044(12) -0.0084(12) C38 0.0295(12) 0.0499(15) 0.0427(14) 0.0023(12) -0.0025(10) -0.0062(11) C39 0.0200(10) 0.0384(13) 0.0360(12) 0.0071(10) 0.0008(9) -0.0019(9) O2W 0.080(3) 0.068(6) 0.072(4) -0.001(3) 0.005(2) 0.000(3) O2W' 0.083(6) 0.123(19) 0.080(6) 0.007(8) 0.016(5) -0.009(7) O3W 0.116(3) 0.092(2) 0.184(4) 0.028(3) 0.037(3) -0.005(2) O4W 0.059(4) 0.085(4) 0.101(5) 0.007(4) -0.029(3) -0.011(3) O4WA 0.047(7) 0.092(8) 0.107(10) -0.016(8) -0.026(7) -0.022(7) O4WB 0.084(8) 0.026(5) 0.088(8) -0.019(5) -0.030(7) 0.029(6) O4WC 0.078(8) 0.035(6) 0.083(8) -0.010(6) -0.036(6) 0.021(6) O8 0.069(7) 0.059(7) 0.093(8) -0.005(7) -0.026(7) 0.007(7) 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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Co1 O1W 89.02(7) . . ? O1 Co1 O4 178.80(8) . 1_455 ? O1 Co1 N1 92.10(7) . . ? O1 Co1 N2 95.83(7) . 3_255 ? O1 Co1 N5 88.09(7) . . ? O1W Co1 N1 90.12(8) . . ? O1W Co1 N2 172.60(8) . 3_255 ? O1W Co1 N5 87.58(8) . . ? O4 Co1 O1W 89.85(7) 1_455 . ? O4 Co1 N1 87.50(7) 1_455 . ? O4 Co1 N2 85.33(7) 1_455 3_255 ? O4 Co1 N5 92.27(7) 1_455 . ? N1 Co1 N2 95.27(8) . 3_255 ? N1 Co1 N5 177.69(8) . . ? N5 Co1 N2 87.00(8) . 3_255 ? C28 O1 Co1 131.30(15) . . ? Co1 O1W H1WA 112.9 . . ? Co1 O1W H1WB 135.7 . . ? H1WA O1W H1WB 106.2 . . ? C33 O4 Co1 133.55(16) . 1_655 ? C1 N1 Co1 123.66(15) . . ? C5 N1 Co1 118.73(17) . . ? C5 N1 C1 117.3(2) . . ? C15 N2 Co1 124.97(16) . 3_255 ? C17 N2 Co1 118.29(16) . 3_255 ? C17 N2 C15 116.7(2) . . ? C6 N3 H3 117.4 . . ? C6 N3 C7 125.2(2) . . ? C7 N3 H3 117.4 . . ? C10 N4 H4 116.4 . . ? C13 N4 H4 116.4 . . ? C13 N4 C10 127.1(2) . . ? C19 N5 Co1 121.82(15) . . ? C23 N5 Co1 120.85(16) . . ? C23 N5 C19 117.3(2) . . ? C24 N6 H6 116.1 . . ? C24 N6 C25 127.8(2) . . ? C25 N6 H6 116.1 . . ? N1 C1 H1 118.8 . . ? N1 C1 C2 122.4(2) . . ? C2 C1 H1 118.8 . . ? C1 C2 H2 120.1 . . ? C1 C2 C3 119.9(2) . . ? C3 C2 H2 120.1 . . ? C2 C3 H3A 120.9 . . ? C4 C3 C2 118.2(2) . . ? C4 C3 H3A 120.9 . . ? C3 C4 C6 126.4(2) . . ? C5 C4 C3 118.1(2) . . ? C5 C4 C6 115.5(2) . . ? N1 C5 C4 124.1(2) . . ? N1 C5 H5 117.9 . . ? C4 C5 H5 117.9 . . ? O5 C6 N3 123.4(2) . . ? O5 C6 C4 119.9(2) . . ? N3 C6 C4 116.7(2) . . ? C8 C7 N3 123.0(2) . . ? C8 C7 C12 119.3(2) . . ? C12 C7 N3 117.6(2) . . ? C7 C8 H8 120.1 . . ? C7 C8 C9 119.8(2) . . ? C9 C8 H8 120.1 . . ? C8 C9 H9 119.6 . . ? C10 C9 C8 120.8(2) . . ? C10 C9 H9 119.6 . . ? C9 C10 N4 117.5(2) . . ? C9 C10 C11 119.2(2) . . ? C11 C10 N4 123.2(2) . . ? C10 C11 H11 120.1 . . ? C10 C11 C12 119.8(3) . . ? C12 C11 H11 120.1 . . ? C7 C12 C11 121.0(3) . . ? C7 C12 H12 119.5 . . ? C11 C12 H12 119.5 . . ? O6 C13 N4 124.0(2) . . ? O6 C13 C14 118.7(2) . . ? N4 C13 C14 117.3(2) . . ? C15 C14 C13 122.5(2) . . ? C15 C14 C18 118.2(2) . . ? C18 C14 C13 119.2(2) . . ? N2 C15 C14 123.7(2) . . ? N2 C15 H15 118.2 . . ? C14 C15 H15 118.2 . . ? C17 C16 H16 120.6 . . ? C17 C16 C18 118.9(2) . . ? C18 C16 H16 120.6 . . ? N2 C17 C16 123.6(2) . . ? N2 C17 H17 118.2 . . ? C16 C17 H17 118.2 . . ? C14 C18 H18 120.5 . . ? C16 C18 C14 118.9(3) . . ? C16 C18 H18 120.5 . . ? N5 C19 H19 118.3 . . ? N5 C19 C20 123.4(2) . . ? C20 C19 H19 118.3 . . ? C19 C20 H20 120.6 . . ? C19 C20 C21 118.7(2) . . ? C21 C20 H20 120.6 . . ? C20 C21 H21 120.4 . . ? C22 C21 C20 119.1(2) . . ? C22 C21 H21 120.4 . . ? C21 C22 C23 118.3(2) . . ? C21 C22 C24 123.7(2) . . ? C23 C22 C24 118.0(2) . . ? N5 C23 C22 123.1(2) . . ? N5 C23 H23 118.4 . . ? C22 C23 H23 118.4 . . ? O7 C24 N6 125.0(2) . . ? O7 C24 C22 120.7(2) . . ? N6 C24 C22 114.3(2) . . ? C26 C25 N6 124.1(2) . . ? C27 C25 N6 117.0(2) 3_446 . ? C27 C25 C26 118.9(2) 3_446 . ? C25 C26 H26 120.1 . . ? C27 C26 C25 119.7(2) . . ? C27 C26 H26 120.1 . . ? C25 C27 C26 121.4(2) 3_446 . ? C25 C27 H27 119.3 3_446 . ? C26 C27 H27 119.3 . . ? O1 C28 C29 114.2(2) . . ? O2 C28 O1 125.7(2) . . ? O2 C28 C29 120.1(2) . . ? C30 C29 C28 119.6(2) . . ? C30 C29 C39 120.1(2) . . ? C39 C29 C28 120.2(2) . . ? C29 C30 H30 119.6 . . ? C29 C30 C31 120.8(2) . . ? C31 C30 H30 119.6 . . ? C30 C31 H31 119.2 . . ? C32 C31 C30 121.6(2) . . ? C32 C31 H31 119.2 . . ? C31 C32 C33 118.1(2) . . ? C31 C32 C34 119.3(2) . . ? C34 C32 C33 122.6(2) . . ? O3 C33 O4 124.4(2) . . ? O3 C33 C32 118.2(2) . . ? O4 C33 C32 117.5(2) . . ? C32 C34 C39 119.0(2) . . ? C35 C34 C32 123.3(2) . . ? C35 C34 C39 117.5(2) . . ? C34 C35 H35 119.1 . . ? C36 C35 C34 121.8(2) . . ? C36 C35 H35 119.1 . . ? C35 C36 H36 119.8 . . ? C35 C36 C37 120.5(3) . . ? C37 C36 H36 119.8 . . ? C36 C37 H37 120.1 . . ? C38 C37 C36 119.7(3) . . ? C38 C37 H37 120.1 . . ? C37 C38 H38 119.1 . . ? C37 C38 C39 121.8(2) . . ? C39 C38 H38 119.1 . . ? C29 C39 C34 118.9(2) . . ? C38 C39 C29 122.5(2) . . ? C38 C39 C34 118.4(2) . . ? H2WA O2W H2WB 85.7 . . ? H2WC O2W' H2WD 104.5 . . ? H3WA O3W H3WB 109.5 . . ? H4WA O4W H4WB 104.5 . . ? H4WC O4WA H4WD 104.5 . . ? H4WE O4WB H4WF 104.5 . . ? H4WG O4WC H4WH 104.5 . . ? H8A O8 H8B 104.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 O1 2.0553(16) . ? Co1 O1W 2.1176(19) . ? Co1 O4 2.0912(15) 1_455 ? Co1 N1 2.155(2) . ? Co1 N2 2.207(2) 3_255 ? Co1 N5 2.176(2) . ? O1 C28 1.271(3) . ? O1W H1WA 0.8501 . ? O1W H1WB 0.8500 . ? O2 C28 1.238(3) . ? O3 C33 1.242(3) . ? O4 Co1 2.0913(15) 1_655 ? O4 C33 1.253(3) . ? O5 C6 1.226(3) . ? O6 C13 1.228(3) . ? O7 C24 1.225(3) . ? N1 C1 1.341(3) . ? N1 C5 1.334(3) . ? N2 Co1 2.207(2) 3_255 ? N2 C15 1.348(3) . ? N2 C17 1.343(3) . ? N3 H3 0.8600 . ? N3 C6 1.341(3) . ? N3 C7 1.427(3) . ? N4 H4 0.8600 . ? N4 C10 1.425(3) . ? N4 C13 1.345(3) . ? N5 C19 1.343(3) . ? N5 C23 1.339(3) . ? N6 H6 0.8600 . ? N6 C24 1.343(3) . ? N6 C25 1.420(3) . ? C1 H1 0.9300 . ? C1 C2 1.371(3) . ? C2 H2 0.9300 . ? C2 C3 1.387(3) . ? C3 H3A 0.9300 . ? C3 C4 1.382(3) . ? C4 C5 1.382(3) . ? C4 C6 1.502(3) . ? C5 H5 0.9300 . ? C7 C8 1.372(4) . ? C7 C12 1.375(4) . ? C8 H8 0.9300 . ? C8 C9 1.390(4) . ? C9 H9 0.9300 . ? C9 C10 1.376(4) . ? C10 C11 1.378(4) . ? C11 H11 0.9300 . ? C11 C12 1.384(4) . ? C12 H12 0.9300 . ? C13 C14 1.496(3) . ? C14 C15 1.380(4) . ? C14 C18 1.388(4) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C16 C17 1.371(4) . ? C16 C18 1.383(4) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C19 C20 1.373(4) . ? C20 H20 0.9300 . ? C20 C21 1.383(3) . ? C21 H21 0.9300 . ? C21 C22 1.380(3) . ? C22 C23 1.389(3) . ? C22 C24 1.506(3) . ? C23 H23 0.9300 . ? C25 C26 1.390(3) . ? C25 C27 1.384(3) 3_446 ? C26 H26 0.9300 . ? C26 C27 1.388(3) . ? C27 C25 1.384(3) 3_446 ? C27 H27 0.9300 . ? C28 C29 1.519(3) . ? C29 C30 1.362(3) . ? C29 C39 1.427(3) . ? C30 H30 0.9300 . ? C30 C31 1.406(3) . ? C31 H31 0.9300 . ? C31 C32 1.368(3) . ? C32 C33 1.523(3) . ? C32 C34 1.431(3) . ? C34 C35 1.418(3) . ? C34 C39 1.435(3) . ? C35 H35 0.9300 . ? C35 C36 1.355(4) . ? C36 H36 0.9300 . ? C36 C37 1.408(4) . ? C37 H37 0.9300 . ? C37 C38 1.355(4) . ? C38 H38 0.9300 . ? C38 C39 1.417(3) . ? O2W H2WA 0.8502 . ? O2W H2WB 0.8500 . ? O2W' H2WC 0.8500 . ? O2W' H2WD 0.8502 . ? O3W H3WA 0.8499 . ? O3W H3WB 0.8498 . ? O4W H4WA 0.8501 . ? O4W H4WB 0.8499 . ? O4WA H4WC 0.8503 . ? O4WA H4WD 0.8500 . ? O4WB H4WE 0.8502 . ? O4WB H4WF 0.8500 . ? O4WC H4WG 0.8500 . ? O4WC H4WH 0.8500 . ? O8 H8A 0.8499 . ? O8 H8B 0.8501 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Co1 O1 C28 O2 6.6(4) . . . . ? Co1 O1 C28 C29 -172.18(15) . . . . ? Co1 O4 C33 O3 -8.6(5) 1_655 . . . ? Co1 O4 C33 C32 169.26(16) 1_655 . . . ? Co1 N1 C1 C2 173.09(18) . . . . ? Co1 N1 C5 C4 -171.2(2) . . . . ? Co1 N2 C15 C14 177.58(19) 3_255 . . . ? Co1 N2 C17 C16 -178.8(2) 3_255 . . . ? Co1 N5 C19 C20 -178.8(2) . . . . ? Co1 N5 C23 C22 -179.99(17) . . . . ? O1 C28 C29 C30 -55.2(3) . . . . ? O1 C28 C29 C39 121.4(2) . . . . ? O2 C28 C29 C30 126.0(3) . . . . ? O2 C28 C29 C39 -57.5(3) . . . . ? O6 C13 C14 C15 143.1(3) . . . . ? O6 C13 C14 C18 -32.1(4) . . . . ? N1 C1 C2 C3 -1.7(4) . . . . ? N3 C7 C8 C9 176.7(3) . . . . ? N3 C7 C12 C11 -176.5(3) . . . . ? N4 C10 C11 C12 177.8(3) . . . . ? N4 C13 C14 C15 -36.4(4) . . . . ? N4 C13 C14 C18 148.4(3) . . . . ? N5 C19 C20 C21 -0.7(4) . . . . ? N6 C25 C26 C27 178.2(2) . . . . ? C1 N1 C5 C4 2.2(4) . . . . ? C1 C2 C3 C4 1.4(4) . . . . ? C2 C3 C4 C5 0.6(4) . . . . ? C2 C3 C4 C6 -179.1(2) . . . . ? C3 C4 C5 N1 -2.5(4) . . . . ? C3 C4 C6 O5 162.2(3) . . . . ? C3 C4 C6 N3 -20.9(4) . . . . ? C5 N1 C1 C2 0.0(4) . . . . ? C5 C4 C6 O5 -17.5(4) . . . . ? C5 C4 C6 N3 159.4(2) . . . . ? C6 N3 C7 C8 -38.1(4) . . . . ? C6 N3 C7 C12 139.5(3) . . . . ? C6 C4 C5 N1 177.2(2) . . . . ? C7 N3 C6 O5 7.8(4) . . . . ? C7 N3 C6 C4 -169.0(2) . . . . ? C7 C8 C9 C10 0.4(5) . . . . ? C8 C7 C12 C11 1.2(5) . . . . ? C8 C9 C10 N4 -177.7(3) . . . . ? C8 C9 C10 C11 -0.1(4) . . . . ? C9 C10 C11 C12 0.4(4) . . . . ? C10 N4 C13 O6 -1.4(4) . . . . ? C10 N4 C13 C14 178.0(2) . . . . ? C10 C11 C12 C7 -0.9(5) . . . . ? C12 C7 C8 C9 -0.9(4) . . . . ? C13 N4 C10 C9 -163.7(3) . . . . ? C13 N4 C10 C11 18.8(4) . . . . ? C13 C14 C15 N2 -175.0(2) . . . . ? C13 C14 C18 C16 175.8(3) . . . . ? C15 N2 C17 C16 -1.2(4) . . . . ? C15 C14 C18 C16 0.3(4) . . . . ? C17 N2 C15 C14 0.2(4) . . . . ? C17 C16 C18 C14 -1.3(4) . . . . ? C18 C14 C15 N2 0.2(4) . . . . ? C18 C16 C17 N2 1.8(4) . . . . ? C19 N5 C23 C22 1.6(4) . . . . ? C19 C20 C21 C22 0.6(4) . . . . ? C20 C21 C22 C23 0.5(4) . . . . ? C20 C21 C22 C24 177.4(2) . . . . ? C21 C22 C23 N5 -1.6(4) . . . . ? C21 C22 C24 O7 -149.8(2) . . . . ? C21 C22 C24 N6 30.4(3) . . . . ? C23 N5 C19 C20 -0.4(4) . . . . ? C23 C22 C24 O7 27.2(3) . . . . ? C23 C22 C24 N6 -152.6(2) . . . . ? C24 N6 C25 C26 2.9(4) . . . . ? C24 N6 C25 C27 -178.4(2) . . . 3_446 ? C24 C22 C23 N5 -178.7(2) . . . . ? C25 N6 C24 O7 5.3(4) . . . . ? C25 N6 C24 C22 -174.9(2) . . . . ? C25 C26 C27 C25 0.6(4) . . . 3_446 ? C27 C25 C26 C27 -0.5(4) 3_446 . . . ? C28 C29 C30 C31 -179.8(2) . . . . ? C28 C29 C39 C34 -175.1(2) . . . . ? C28 C29 C39 C38 0.0(3) . . . . ? C29 C30 C31 C32 -4.2(4) . . . . ? C30 C29 C39 C34 1.4(3) . . . . ? C30 C29 C39 C38 176.6(2) . . . . ? C30 C31 C32 C33 177.4(2) . . . . ? C30 C31 C32 C34 -0.7(4) . . . . ? C31 C32 C33 O3 32.4(4) . . . . ? C31 C32 C33 O4 -145.5(3) . . . . ? C31 C32 C34 C35 -168.8(2) . . . . ? C31 C32 C34 C39 5.7(3) . . . . ? C32 C34 C35 C36 178.0(2) . . . . ? C32 C34 C39 C29 -6.1(3) . . . . ? C32 C34 C39 C38 178.6(2) . . . . ? C33 C32 C34 C35 13.2(4) . . . . ? C33 C32 C34 C39 -172.3(2) . . . . ? C34 C32 C33 O3 -149.5(3) . . . . ? C34 C32 C33 O4 32.5(4) . . . . ? C34 C35 C36 C37 1.9(4) . . . . ? C35 C34 C39 C29 168.8(2) . . . . ? C35 C34 C39 C38 -6.6(3) . . . . ? C35 C36 C37 C38 -3.8(4) . . . . ? C36 C37 C38 C39 0.4(4) . . . . ? C37 C38 C39 C29 -170.3(2) . . . . ? C37 C38 C39 C34 4.9(4) . . . . ? C39 C29 C30 C31 3.7(4) . . . . ? C39 C34 C35 C36 3.4(4) . . . . ?