#------------------------------------------------------------------------------ #$Date: 2021-01-07 08:32:53 +0200 (Thu, 07 Jan 2021) $ #$Revision: 260793 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705272.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_7705272 loop_ _publ_author_name 'Kephart, Jonathan A.' 'Boggiano, Andrew C.' 'Kaminsky, Werner' 'Velian, Alexandra' _publ_section_title ; Inorganic clusters as metalloligands: ligand effects on the synthesis and properties of ternary nanopropeller clusters. ; _journal_issue 45 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 16464 _journal_page_last 16473 _journal_paper_doi 10.1039/d0dt02416c _journal_volume 49 _journal_year 2020 _chemical_formula_moiety 'C61 H64 Co3 N3 O4 P4 Se, C4 H10 O' _chemical_formula_sum 'C65 H74 Co3 N3 O5 P4 Se' _chemical_formula_weight 1356.9 _chemical_name_systematic Co3Se(PPh2)(CO)4(Ph2PNHiPr)3 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _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 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4.3 _audit_creation_date 2017-11-28T14:31:03-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_update_record ; 2020-07-06 deposited with the CCDC. 2020-08-25 downloaded from the CCDC. ; _cell_angle_alpha 85.582(11) _cell_angle_beta 78.460(11) _cell_angle_gamma 81.148(11) _cell_formula_units_Z 2 _cell_length_a 10.968(2) _cell_length_b 11.693(3) _cell_length_c 25.670(5) _cell_measurement_reflns_used 9925 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 24.17 _cell_measurement_theta_min 2.26 _cell_measurement_wavelength 0.71073 _cell_volume 3183.5(12) _computing_cell_refinement 'SAINT V8.34A integration software' _computing_data_collection 'Bruker APEX2 software' _computing_data_reduction 'SORTAV (Blessing, 1995)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 2012)' _computing_publication_material 'WinGX publication routines (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'APEX-II CCD' _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.966 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II' _diffrn_measurement_method '\f or \w oscillation scans' _diffrn_orient_matrix_UB_11 0.021765 _diffrn_orient_matrix_UB_12 -0.068924 _diffrn_orient_matrix_UB_13 0.0237 _diffrn_orient_matrix_UB_21 -0.067942 _diffrn_orient_matrix_UB_22 -0.037867 _diffrn_orient_matrix_UB_23 -0.009419 _diffrn_orient_matrix_UB_31 0.061207 _diffrn_orient_matrix_UB_32 -0.036388 _diffrn_orient_matrix_UB_33 -0.030561 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1055 _diffrn_reflns_av_unetI/netI 0.0859 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.966 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 93316 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.966 _diffrn_reflns_theta_full 25 _diffrn_reflns_theta_max 26.89 _diffrn_reflns_theta_min 1.621 _diffrn_source 'sealed x-ray tube' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.495 _exptl_absorpt_correction_T_max 0.745 _exptl_absorpt_correction_T_min 0.688 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.415 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1400 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.732 _refine_diff_density_min -0.875 _refine_diff_density_rms 0.109 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 738 _refine_ls_number_reflns 13254 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.012 _refine_ls_R_factor_all 0.0896 _refine_ls_R_factor_gt 0.0475 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.9039P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.094 _refine_ls_wR_factor_ref 0.1097 _reflns_Friedel_coverage 0 _reflns_number_gt 8979 _reflns_number_total 13254 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02416c2.cif _cod_data_source_block shelx_CCDC6 _cod_depositor_comments 'Adding full bibliography for 7705267--7705273.cif.' _cod_original_cell_volume 3183.7(11) _cod_database_code 7705272 _shelx_estimated_absorpt_t_min 0.68 _shelx_estimated_absorpt_t_max 0.865 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL JAK_3_Exp18_0m in P-1 red prism CELL 0.71073 10.9684 11.6929 25.6704 85.582 78.460 81.148 ZERR 2.00 0.0022 0.0025 0.0052 0.011 0.011 0.011 LATT 1 SFAC C H P CO SE N O UNIT 130 148 8 6 2 6 10 MERG 2 OMIT 0 -3 7 OMIT 4 0 3 OMIT -13 1 0 OMIT 5 3 2 OMIT 12 -3 8 OMIT -3 -5 3 OMIT -13 1 3 OMIT 0 2 2 OMIT 10 5 2 OMIT 4 0 29 OMIT 12 6 18 FMAP 2 PLAN 20 SIZE 0.100 0.120 0.280 ACTA 50.00 BOND $H L.S. 8 TEMP -173.00 WGHT 0.047200 0.903900 FVAR 0.10555 C1 1 0.021828 0.206440 0.423605 11.00000 0.01705 0.02174 = 0.01833 0.00041 0.00087 -0.00526 AFIX 13 H1 2 -0.018064 0.137037 0.439245 11.00000 -1.20000 AFIX 0 C2 1 -0.055786 0.270126 0.384299 11.00000 0.01745 0.02659 = 0.03175 0.00100 -0.00631 -0.00100 AFIX 137 H2A 2 -0.015338 0.335826 0.366824 11.00000 -1.50000 H2B 2 -0.140429 0.298455 0.403404 11.00000 -1.50000 H2C 2 -0.061417 0.216983 0.357434 11.00000 -1.50000 AFIX 0 C3 1 0.023483 0.282358 0.468607 11.00000 0.02283 0.02543 = 0.02113 0.00141 -0.00090 0.00081 AFIX 137 H3A 2 0.074446 0.239615 0.493006 11.00000 -1.50000 H3B 2 -0.062586 0.304250 0.487917 11.00000 -1.50000 H3C 2 0.059661 0.352329 0.454014 11.00000 -1.50000 AFIX 0 C4 1 0.076742 -0.024761 0.357909 11.00000 0.01074 0.01555 = 0.01399 -0.00237 -0.00030 0.00105 C5 1 0.008064 -0.099986 0.392711 11.00000 0.01783 0.01657 = 0.01826 0.00004 -0.00199 -0.00331 AFIX 43 H5 2 0.031244 -0.124147 0.426004 11.00000 -1.20000 AFIX 0 C6 1 -0.094299 -0.139926 0.378972 11.00000 0.01269 0.02267 = 0.02904 -0.00189 -0.00046 -0.00557 AFIX 43 H6 2 -0.140796 -0.190900 0.402818 11.00000 -1.20000 AFIX 0 C7 1 -0.127771 -0.104616 0.330153 11.00000 0.00964 0.02305 = 0.02881 -0.00838 -0.00500 -0.00035 AFIX 43 H7 2 -0.196821 -0.131996 0.320361 11.00000 -1.20000 AFIX 0 C8 1 -0.060284 -0.029531 0.295885 11.00000 0.01414 0.02924 = 0.01866 -0.00171 -0.00439 -0.00391 AFIX 43 H8 2 -0.084306 -0.004430 0.262838 11.00000 -1.20000 AFIX 0 C9 1 0.041610 0.009305 0.309208 11.00000 0.01548 0.02601 = 0.01808 0.00329 -0.00265 -0.00688 AFIX 43 H9 2 0.088106 0.059641 0.284975 11.00000 -1.20000 AFIX 0 C10 1 0.239428 -0.054647 0.433358 11.00000 0.01076 0.01830 = 0.01727 0.00335 -0.00425 -0.00422 C11 1 0.294370 -0.169917 0.427630 11.00000 0.02533 0.02340 = 0.02132 -0.00292 -0.00639 -0.00642 AFIX 43 H11 2 0.305692 -0.203737 0.394206 11.00000 -1.20000 AFIX 0 C12 1 0.332404 -0.235185 0.470197 11.00000 0.03172 0.01497 = 0.02841 0.00523 -0.01018 -0.00292 AFIX 43 H12 2 0.370057 -0.313476 0.465752 11.00000 -1.20000 AFIX 0 C13 1 0.316327 -0.188006 0.518931 11.00000 0.01993 0.02858 = 0.02191 0.00741 -0.00919 -0.00740 AFIX 43 H13 2 0.343323 -0.233308 0.547953 11.00000 -1.20000 AFIX 0 C14 1 0.261003 -0.074957 0.525508 11.00000 0.01965 0.03225 = 0.01246 0.00044 -0.00328 -0.00304 AFIX 43 H14 2 0.248201 -0.042321 0.559276 11.00000 -1.20000 AFIX 0 C15 1 0.223734 -0.008337 0.482454 11.00000 0.01568 0.01845 = 0.01657 0.00323 -0.00081 -0.00145 AFIX 43 H15 2 0.186970 0.070154 0.487030 11.00000 -1.20000 AFIX 0 C16 1 0.370798 -0.097882 0.281870 11.00000 0.01763 0.02075 = 0.02145 0.00040 -0.00459 0.00118 C17 1 0.492596 -0.015311 0.350987 11.00000 0.01788 0.02476 = 0.01781 0.00240 -0.00051 -0.00895 C18 1 0.414029 0.221258 0.056046 11.00000 0.03170 0.03060 = 0.01492 0.00157 -0.00996 0.00392 AFIX 13 H18 2 0.457192 0.155364 0.033484 11.00000 -1.20000 AFIX 0 C19 1 0.274077 0.230210 0.057694 11.00000 0.03836 0.03647 = 0.03124 0.00538 -0.01727 0.00097 AFIX 137 H19A 2 0.244723 0.157587 0.072936 11.00000 -1.50000 H19B 2 0.257307 0.244590 0.021495 11.00000 -1.50000 H19C 2 0.229653 0.294245 0.079718 11.00000 -1.50000 AFIX 0 C20 1 0.464349 0.331318 0.030807 11.00000 0.04232 0.03952 = 0.02007 0.00909 -0.00408 0.00028 AFIX 137 H20A 2 0.427594 0.396293 0.053547 11.00000 -1.50000 H20B 2 0.441732 0.347940 -0.004327 11.00000 -1.50000 H20C 2 0.556043 0.320417 0.026989 11.00000 -1.50000 AFIX 0 C21 1 0.625412 0.002402 0.102128 11.00000 0.01829 0.02307 = 0.01446 -0.00338 -0.00678 -0.00061 C22 1 0.664134 -0.115427 0.111666 11.00000 0.02064 0.02376 = 0.02796 -0.00370 -0.00390 0.00028 AFIX 43 H22 2 0.610318 -0.159658 0.135989 11.00000 -1.20000 AFIX 0 C23 1 0.780048 -0.168749 0.086126 11.00000 0.03114 0.02919 = 0.04211 -0.00946 -0.00933 0.00215 AFIX 43 H23 2 0.805406 -0.249039 0.092860 11.00000 -1.20000 AFIX 0 C24 1 0.858397 -0.104606 0.050875 11.00000 0.02064 0.05577 = 0.03647 -0.01304 0.00362 0.00645 AFIX 43 H24 2 0.938158 -0.141036 0.033610 11.00000 -1.20000 AFIX 0 C25 1 0.822291 0.011807 0.040399 11.00000 0.02267 0.05219 = 0.03456 0.00084 0.00485 -0.00161 AFIX 43 H25 2 0.875970 0.055288 0.015608 11.00000 -1.20000 AFIX 0 C26 1 0.706421 0.064613 0.066573 11.00000 0.02503 0.03236 = 0.02421 0.00398 -0.00324 -0.00168 AFIX 43 H26 2 0.682103 0.145135 0.059979 11.00000 -1.20000 AFIX 0 C27 1 0.367605 -0.019624 0.130701 11.00000 0.01855 0.02005 = 0.01643 -0.00111 -0.00641 0.00091 C28 1 0.262913 -0.032044 0.170125 11.00000 0.02060 0.02284 = 0.02077 -0.00241 -0.00608 -0.00133 AFIX 43 H28 2 0.251946 0.005769 0.202538 11.00000 -1.20000 AFIX 0 C29 1 0.173780 -0.099130 0.162828 11.00000 0.02319 0.03275 = 0.03170 -0.00193 -0.00583 -0.00846 AFIX 43 H29 2 0.102926 -0.107203 0.190273 11.00000 -1.20000 AFIX 0 C30 1 0.188041 -0.153508 0.116162 11.00000 0.02461 0.03020 = 0.03924 -0.00336 -0.01401 -0.00927 AFIX 43 H30 2 0.127047 -0.199001 0.111092 11.00000 -1.20000 AFIX 0 C31 1 0.292011 -0.141818 0.076335 11.00000 0.03059 0.03045 = 0.02825 -0.00905 -0.01230 -0.00330 AFIX 43 H31 2 0.302173 -0.179377 0.043904 11.00000 -1.20000 AFIX 0 C32 1 0.381012 -0.075613 0.083680 11.00000 0.02249 0.02429 = 0.01849 -0.00168 -0.00632 -0.00072 AFIX 43 H32 2 0.452083 -0.068401 0.056234 11.00000 -1.20000 AFIX 0 C33 1 0.628274 -0.009352 0.227937 11.00000 0.02515 0.02363 = 0.01546 0.00006 -0.00639 -0.00674 C34 1 0.218874 0.567283 0.342201 11.00000 0.02373 0.01644 = 0.03065 -0.00224 -0.00441 -0.00317 AFIX 13 H34 2 0.282939 0.612830 0.349722 11.00000 -1.20000 AFIX 0 C35 1 0.167721 0.626253 0.294542 11.00000 0.02451 0.02739 = 0.03975 0.00040 -0.00406 0.00435 AFIX 137 H35A 2 0.237170 0.631336 0.264183 11.00000 -1.50000 H35B 2 0.125491 0.704370 0.303418 11.00000 -1.50000 H35C 2 0.107539 0.581057 0.285313 11.00000 -1.50000 AFIX 0 C36 1 0.114974 0.566959 0.391312 11.00000 0.03685 0.01971 = 0.04443 -0.00441 0.00713 0.00510 AFIX 137 H36A 2 0.048042 0.527412 0.384031 11.00000 -1.50000 H36B 2 0.080661 0.646949 0.400345 11.00000 -1.50000 H36C 2 0.149282 0.526308 0.421198 11.00000 -1.50000 AFIX 0 C37 1 0.389662 0.356274 0.416793 11.00000 0.01979 0.02346 = 0.01907 -0.00399 -0.00269 -0.00563 C38 1 0.389182 0.245807 0.441503 11.00000 0.01402 0.02220 = 0.01880 -0.00365 -0.00359 -0.00572 AFIX 43 H38 2 0.402484 0.179807 0.420604 11.00000 -1.20000 AFIX 0 C39 1 0.369196 0.232192 0.496840 11.00000 0.01755 0.02757 = 0.02649 0.00133 -0.00400 -0.00908 AFIX 43 H39 2 0.369953 0.156657 0.513418 11.00000 -1.20000 AFIX 0 C40 1 0.348526 0.326296 0.527512 11.00000 0.03006 0.04057 = 0.01467 -0.00278 -0.00278 -0.01300 AFIX 43 H40 2 0.334881 0.316373 0.565211 11.00000 -1.20000 AFIX 0 C41 1 0.347629 0.436626 0.503104 11.00000 0.05861 0.03084 = 0.01995 -0.01215 -0.00528 -0.01182 AFIX 43 H41 2 0.332028 0.502548 0.524170 11.00000 -1.20000 AFIX 0 C42 1 0.369287 0.450529 0.448512 11.00000 0.05375 0.02537 = 0.02403 0.00122 -0.00651 -0.01110 AFIX 43 H42 2 0.370291 0.526244 0.432244 11.00000 -1.20000 AFIX 0 C43 1 0.529786 0.477414 0.330569 11.00000 0.02261 0.01781 = 0.01593 -0.00322 -0.00380 -0.00142 C44 1 0.529134 0.561650 0.288937 11.00000 0.02592 0.01837 = 0.02204 -0.00148 -0.00562 0.00015 AFIX 43 H44 2 0.463426 0.571530 0.269152 11.00000 -1.20000 AFIX 0 C45 1 0.624221 0.631279 0.276236 11.00000 0.03191 0.02024 = 0.03079 0.00587 -0.00692 -0.00394 AFIX 43 H45 2 0.621945 0.689265 0.248275 11.00000 -1.20000 AFIX 0 C46 1 0.721852 0.616784 0.303936 11.00000 0.02772 0.02434 = 0.03859 -0.00426 -0.00691 -0.01088 AFIX 43 H46 2 0.786588 0.664314 0.294918 11.00000 -1.20000 AFIX 0 C47 1 0.724864 0.532982 0.344740 11.00000 0.02569 0.02491 = 0.03639 -0.00919 -0.01355 -0.00613 AFIX 43 H47 2 0.792203 0.522181 0.363653 11.00000 -1.20000 AFIX 0 C48 1 0.628792 0.464002 0.358229 11.00000 0.03010 0.02103 = 0.02026 -0.00361 -0.00836 -0.00277 AFIX 43 H48 2 0.630930 0.407132 0.386655 11.00000 -1.20000 AFIX 0 C49 1 0.613120 0.180687 0.330101 11.00000 0.02239 0.01797 = 0.01412 -0.00133 -0.00221 -0.00388 C50 1 0.762599 0.244081 0.209236 11.00000 0.01616 0.02381 = 0.01317 0.00676 -0.00312 -0.00548 C51 1 0.836145 0.173911 0.169812 11.00000 0.01906 0.02591 = 0.02493 0.00279 -0.00746 -0.00670 AFIX 43 H51 2 0.796958 0.131263 0.149455 11.00000 -1.20000 AFIX 0 C52 1 0.967509 0.165912 0.160037 11.00000 0.02100 0.03585 = 0.02723 -0.00091 -0.00272 -0.00307 AFIX 43 H52 2 1.017236 0.119676 0.132525 11.00000 -1.20000 AFIX 0 C53 1 1.024173 0.225763 0.190705 11.00000 0.01208 0.04043 = 0.03215 0.01039 -0.00621 -0.00650 AFIX 43 H53 2 1.113194 0.220115 0.184383 11.00000 -1.20000 AFIX 0 C54 1 0.952381 0.293518 0.230361 11.00000 0.02015 0.03990 = 0.02623 0.00734 -0.01114 -0.01389 AFIX 43 H54 2 0.992090 0.333194 0.251721 11.00000 -1.20000 AFIX 0 C55 1 0.821759 0.304084 0.239265 11.00000 0.02678 0.02790 = 0.01948 0.00050 -0.00387 -0.00951 AFIX 43 H55 2 0.772753 0.352644 0.266051 11.00000 -1.20000 AFIX 0 C56 1 0.552740 0.390395 0.181370 11.00000 0.02699 0.01880 = 0.01116 -0.00041 -0.00439 -0.00622 C57 1 0.427927 0.440477 0.184629 11.00000 0.02625 0.02313 = 0.01948 0.00295 -0.00432 -0.00114 AFIX 43 H57 2 0.363194 0.402491 0.205813 11.00000 -1.20000 AFIX 0 C58 1 0.396055 0.545078 0.157478 11.00000 0.03668 0.02566 = 0.02180 0.00305 -0.01042 0.00801 AFIX 43 H58 2 0.310439 0.578474 0.160627 11.00000 -1.20000 AFIX 0 C59 1 0.489752 0.600343 0.125817 11.00000 0.04806 0.02173 = 0.03204 0.01170 -0.01299 -0.00443 AFIX 43 H59 2 0.468602 0.672188 0.107541 11.00000 -1.20000 AFIX 0 C60 1 0.612563 0.551138 0.120996 11.00000 0.04140 0.03846 = 0.03897 0.02168 -0.00818 -0.01831 AFIX 43 H60 2 0.676558 0.587965 0.098579 11.00000 -1.20000 AFIX 0 C61 1 0.644601 0.447000 0.148830 11.00000 0.02775 0.03228 = 0.03134 0.01166 -0.00849 -0.00981 AFIX 43 H61 2 0.730481 0.414333 0.145479 11.00000 -1.20000 AFIX 0 C62 1 0.947877 -0.403162 0.172642 11.00000 0.08826 0.09567 = 0.07464 0.02615 -0.01379 -0.02478 AFIX 137 H62A 2 0.977033 -0.330252 0.177465 11.00000 -1.50000 H62B 2 0.949236 -0.453569 0.204901 11.00000 -1.50000 H62C 2 0.861918 -0.386982 0.165880 11.00000 -1.50000 AFIX 0 C63 1 1.029954 -0.460427 0.127760 11.00000 0.07684 0.06562 = 0.11113 0.05111 -0.02033 -0.01708 AFIX 23 H63A 2 1.114643 -0.483762 0.136324 11.00000 -1.20000 H63B 2 0.997155 -0.531587 0.121721 11.00000 -1.20000 AFIX 0 C64 1 1.133463 -0.435774 0.036162 11.00000 0.05976 0.05078 = 0.17490 0.00971 0.01252 0.00878 AFIX 23 H64A 2 1.116256 -0.512944 0.028697 11.00000 -1.20000 H64B 2 1.218161 -0.444926 0.045198 11.00000 -1.20000 AFIX 0 C65 1 1.128463 -0.352899 -0.013125 11.00000 0.07758 0.06551 = 0.09832 0.00883 0.02321 -0.00470 AFIX 137 H65A 2 1.046169 -0.348115 -0.023200 11.00000 -1.50000 H65B 2 1.194509 -0.382038 -0.042679 11.00000 -1.50000 H65C 2 1.141525 -0.275735 -0.004902 11.00000 -1.50000 AFIX 0 P1 3 0.209101 0.034293 0.374313 11.00000 0.01285 0.01591 = 0.01338 0.00251 -0.00420 -0.00332 P2 3 0.480437 0.073077 0.141832 11.00000 0.01538 0.01893 = 0.01364 0.00037 -0.00351 -0.00100 P3 3 0.414804 0.375405 0.343428 11.00000 0.01931 0.01611 = 0.01605 -0.00009 -0.00527 -0.00317 P4 3 0.591310 0.255473 0.219794 11.00000 0.01406 0.01810 = 0.01430 0.00145 -0.00390 -0.00349 CO1 4 0.377781 0.030696 0.311344 11.00000 0.01217 0.01555 = 0.01365 0.00248 -0.00309 -0.00274 CO2 4 0.503298 0.099865 0.221945 11.00000 0.01310 0.01564 = 0.01241 0.00091 -0.00359 -0.00181 CO3 4 0.483217 0.219496 0.299353 11.00000 0.01298 0.01486 = 0.01291 0.00098 -0.00448 -0.00267 SE1 5 0.312493 0.194333 0.263269 11.00000 0.01283 0.01620 = 0.01383 0.00115 -0.00462 -0.00134 N1 6 0.150222 0.165916 0.395648 11.00000 0.01337 0.01621 = 0.01820 0.00044 -0.00177 -0.00369 AFIX 43 H1A 2 0.202329 0.217733 0.389444 11.00000 -1.20000 AFIX 0 N2 6 0.446251 0.198048 0.108931 11.00000 0.03002 0.01885 = 0.01188 -0.00057 -0.00870 0.00105 AFIX 43 H2 2 0.447717 0.260188 0.125950 11.00000 -1.20000 AFIX 0 N3 6 0.282554 0.450253 0.328592 11.00000 0.01984 0.01639 = 0.02930 -0.00835 -0.00903 0.00131 AFIX 43 H3 2 0.244532 0.413356 0.309358 11.00000 -1.20000 AFIX 0 O1 7 0.369960 -0.185525 0.264317 11.00000 0.04371 0.02201 = 0.04034 -0.00694 -0.01099 -0.00343 O2 7 0.560313 -0.057227 0.378326 11.00000 0.01997 0.03670 = 0.03299 0.01402 -0.00976 -0.00640 O3 7 0.711054 -0.082113 0.232068 11.00000 0.02291 0.02228 = 0.03334 0.00299 -0.01212 0.00259 O4 7 0.699156 0.159830 0.350563 11.00000 0.02223 0.02836 = 0.02254 0.00347 -0.01192 -0.00499 O5 7 1.039973 -0.388301 0.080342 11.00000 0.06154 0.08569 = 0.08100 0.01540 -0.00891 -0.00592 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM JAK_3_Exp18_0m in P-1 red prism REM R1 = 0.0475 for 8979 Fo > 4sig(Fo) and 0.0896 for all 13254 data REM 738 parameters refined using 0 restraints END WGHT 0.0473 0.8881 REM Highest difference peak 0.732, deepest hole -0.875, 1-sigma level 0.109 Q1 1 0.5143 0.1762 0.2562 11.00000 0.05 0.73 Q2 1 0.5146 0.0703 0.1815 11.00000 0.05 0.71 Q3 1 0.2805 0.2512 0.2996 11.00000 0.05 0.69 Q4 1 1.1771 -0.4776 0.0001 11.00000 0.05 0.69 Q5 1 1.0058 -0.4707 0.0895 11.00000 0.05 0.66 Q6 1 0.4403 0.3014 0.3160 11.00000 0.05 0.63 Q7 1 0.4629 0.1209 0.1815 11.00000 0.05 0.57 Q8 1 0.2653 0.2821 0.2733 11.00000 0.05 0.53 Q9 1 0.3049 0.2084 0.2291 11.00000 0.05 0.52 Q10 1 0.4505 0.1932 0.2578 11.00000 0.05 0.51 Q11 1 0.4133 -0.0418 0.2787 11.00000 0.05 0.51 Q12 1 0.3516 0.1017 0.3414 11.00000 0.05 0.50 Q13 1 1.0420 -0.4245 0.0264 11.00000 0.05 0.50 Q14 1 0.1701 0.2640 0.3583 11.00000 0.05 0.50 Q15 1 0.3502 0.1339 0.2264 11.00000 0.05 0.49 Q16 1 0.4807 0.2289 0.3420 11.00000 0.05 0.48 Q17 1 0.4636 0.3523 0.2919 11.00000 0.05 0.46 Q18 1 0.5225 0.0016 0.2124 11.00000 0.05 0.46 Q19 1 0.5886 0.2428 0.2580 11.00000 0.05 0.44 Q20 1 0.1959 0.2265 0.2997 11.00000 0.05 0.43 ; _shelx_res_checksum 47603 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_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 C1 C 0.0218(3) 0.2064(3) 0.42361(14) 0.0194(9) Uani 1 1 d . . . . . H1 H -0.0181 0.137 0.4392 0.023 Uiso 1 1 calc R U . . . C2 C -0.0558(3) 0.2701(3) 0.38430(16) 0.0254(9) Uani 1 1 d . . . . . H2A H -0.0153 0.3358 0.3668 0.038 Uiso 1 1 calc R U . . . H2B H -0.1404 0.2985 0.4034 0.038 Uiso 1 1 calc R U . . . H2C H -0.0614 0.217 0.3574 0.038 Uiso 1 1 calc R U . . . C3 C 0.0235(4) 0.2824(3) 0.46861(15) 0.0242(9) Uani 1 1 d . . . . . H3A H 0.0744 0.2396 0.493 0.036 Uiso 1 1 calc R U . . . H3B H -0.0626 0.3042 0.4879 0.036 Uiso 1 1 calc R U . . . H3C H 0.0597 0.3523 0.454 0.036 Uiso 1 1 calc R U . . . C4 C 0.0767(3) -0.0248(3) 0.35791(13) 0.0139(8) Uani 1 1 d . . . . . C5 C 0.0081(3) -0.1000(3) 0.39271(15) 0.0177(8) Uani 1 1 d . . . . . H5 H 0.0312 -0.1241 0.426 0.021 Uiso 1 1 calc R U . . . C6 C -0.0943(3) -0.1399(3) 0.37897(15) 0.0216(9) Uani 1 1 d . . . . . H6 H -0.1408 -0.1909 0.4028 0.026 Uiso 1 1 calc R U . . . C7 C -0.1278(3) -0.1046(3) 0.33015(15) 0.0201(9) Uani 1 1 d . . . . . H7 H -0.1968 -0.132 0.3204 0.024 Uiso 1 1 calc R U . . . C8 C -0.0603(3) -0.0295(3) 0.29588(15) 0.0204(9) Uani 1 1 d . . . . . H8 H -0.0843 -0.0044 0.2628 0.024 Uiso 1 1 calc R U . . . C9 C 0.0416(3) 0.0093(3) 0.30921(14) 0.0197(9) Uani 1 1 d . . . . . H9 H 0.0881 0.0596 0.285 0.024 Uiso 1 1 calc R U . . . C10 C 0.2394(3) -0.0546(3) 0.43336(14) 0.0152(8) Uani 1 1 d . . . . . C11 C 0.2944(4) -0.1699(3) 0.42763(15) 0.0227(9) Uani 1 1 d . . . . . H11 H 0.3057 -0.2037 0.3942 0.027 Uiso 1 1 calc R U . . . C12 C 0.3324(4) -0.2352(3) 0.47020(15) 0.0248(9) Uani 1 1 d . . . . . H12 H 0.3701 -0.3135 0.4658 0.03 Uiso 1 1 calc R U . . . C13 C 0.3163(3) -0.1880(3) 0.51893(15) 0.0228(9) Uani 1 1 d . . . . . H13 H 0.3433 -0.2333 0.548 0.027 Uiso 1 1 calc R U . . . C14 C 0.2610(3) -0.0750(3) 0.52551(14) 0.0216(9) Uani 1 1 d . . . . . H14 H 0.2482 -0.0423 0.5593 0.026 Uiso 1 1 calc R U . . . C15 C 0.2237(3) -0.0083(3) 0.48245(14) 0.0175(8) Uani 1 1 d . . . . . H15 H 0.187 0.0702 0.487 0.021 Uiso 1 1 calc R U . . . C16 C 0.3708(3) -0.0979(3) 0.28187(15) 0.0203(9) Uani 1 1 d . . . . . C17 C 0.4926(3) -0.0153(3) 0.35099(15) 0.0201(9) Uani 1 1 d . . . . . C18 C 0.4140(4) 0.2213(4) 0.05605(15) 0.0260(10) Uani 1 1 d . . . . . H18 H 0.4572 0.1554 0.0335 0.031 Uiso 1 1 calc R U . . . C19 C 0.2741(4) 0.2302(4) 0.05769(17) 0.0349(11) Uani 1 1 d . . . . . H19A H 0.2447 0.1576 0.0729 0.052 Uiso 1 1 calc R U . . . H19B H 0.2573 0.2446 0.0215 0.052 Uiso 1 1 calc R U . . . H19C H 0.2297 0.2942 0.0797 0.052 Uiso 1 1 calc R U . . . C20 C 0.4643(4) 0.3313(4) 0.03081(16) 0.0354(11) Uani 1 1 d . . . . . H20A H 0.4276 0.3963 0.0535 0.053 Uiso 1 1 calc R U . . . H20B H 0.4417 0.3479 -0.0043 0.053 Uiso 1 1 calc R U . . . H20C H 0.556 0.3204 0.027 0.053 Uiso 1 1 calc R U . . . C21 C 0.6254(3) 0.0024(3) 0.10213(14) 0.0182(8) Uani 1 1 d . . . . . C22 C 0.6641(4) -0.1154(3) 0.11167(16) 0.0245(9) Uani 1 1 d . . . . . H22 H 0.6103 -0.1597 0.136 0.029 Uiso 1 1 calc R U . . . C23 C 0.7800(4) -0.1687(4) 0.08613(18) 0.0341(11) Uani 1 1 d . . . . . H23 H 0.8054 -0.249 0.0929 0.041 Uiso 1 1 calc R U . . . C24 C 0.8584(4) -0.1046(4) 0.05087(18) 0.0396(12) Uani 1 1 d . . . . . H24 H 0.9382 -0.141 0.0336 0.048 Uiso 1 1 calc R U . . . C25 C 0.8223(4) 0.0118(4) 0.04040(18) 0.0385(12) Uani 1 1 d . . . . . H25 H 0.876 0.0553 0.0156 0.046 Uiso 1 1 calc R U . . . C26 C 0.7064(4) 0.0646(4) 0.06657(15) 0.0279(10) Uani 1 1 d . . . . . H26 H 0.6821 0.1451 0.06 0.034 Uiso 1 1 calc R U . . . C27 C 0.3676(3) -0.0196(3) 0.13070(14) 0.0183(8) Uani 1 1 d . . . . . C28 C 0.2629(3) -0.0320(3) 0.17013(15) 0.0212(9) Uani 1 1 d . . . . . H28 H 0.2519 0.0058 0.2025 0.025 Uiso 1 1 calc R U . . . C29 C 0.1738(4) -0.0991(4) 0.16283(17) 0.0286(10) Uani 1 1 d . . . . . H29 H 0.1029 -0.1072 0.1903 0.034 Uiso 1 1 calc R U . . . C30 C 0.1880(4) -0.1535(4) 0.11616(17) 0.0296(10) Uani 1 1 d . . . . . H30 H 0.127 -0.199 0.1111 0.035 Uiso 1 1 calc R U . . . C31 C 0.2920(4) -0.1418(4) 0.07633(17) 0.0285(10) Uani 1 1 d . . . . . H31 H 0.3022 -0.1794 0.0439 0.034 Uiso 1 1 calc R U . . . C32 C 0.3810(4) -0.0756(3) 0.08368(15) 0.0217(9) Uani 1 1 d . . . . . H32 H 0.4521 -0.0684 0.0562 0.026 Uiso 1 1 calc R U . . . C33 C 0.6283(4) -0.0094(3) 0.22794(14) 0.0208(9) Uani 1 1 d . . . . . C34 C 0.2189(4) 0.5673(3) 0.34220(16) 0.0236(9) Uani 1 1 d . . . . . H34 H 0.2829 0.6128 0.3497 0.028 Uiso 1 1 calc R U . . . C35 C 0.1677(4) 0.6263(4) 0.29454(17) 0.0318(10) Uani 1 1 d . . . . . H35A H 0.2372 0.6313 0.2642 0.048 Uiso 1 1 calc R U . . . H35B H 0.1255 0.7044 0.3034 0.048 Uiso 1 1 calc R U . . . H35C H 0.1075 0.5811 0.2853 0.048 Uiso 1 1 calc R U . . . C36 C 0.1150(4) 0.5670(4) 0.39131(18) 0.0366(11) Uani 1 1 d . . . . . H36A H 0.048 0.5274 0.384 0.055 Uiso 1 1 calc R U . . . H36B H 0.0807 0.6469 0.4003 0.055 Uiso 1 1 calc R U . . . H36C H 0.1493 0.5263 0.4212 0.055 Uiso 1 1 calc R U . . . C37 C 0.3897(3) 0.3563(3) 0.41679(15) 0.0205(9) Uani 1 1 d . . . . . C38 C 0.3892(3) 0.2458(3) 0.44150(14) 0.0178(8) Uani 1 1 d . . . . . H38 H 0.4025 0.1798 0.4206 0.021 Uiso 1 1 calc R U . . . C39 C 0.3692(3) 0.2322(4) 0.49684(15) 0.0234(9) Uani 1 1 d . . . . . H39 H 0.37 0.1567 0.5134 0.028 Uiso 1 1 calc R U . . . C40 C 0.3485(4) 0.3263(4) 0.52751(15) 0.0277(10) Uani 1 1 d . . . . . H40 H 0.3349 0.3164 0.5652 0.033 Uiso 1 1 calc R U . . . C41 C 0.3476(4) 0.4366(4) 0.50310(16) 0.0356(11) Uani 1 1 d . . . . . H41 H 0.332 0.5025 0.5242 0.043 Uiso 1 1 calc R U . . . C42 C 0.3693(4) 0.4505(4) 0.44851(16) 0.0341(11) Uani 1 1 d . . . . . H42 H 0.3703 0.5262 0.4322 0.041 Uiso 1 1 calc R U . . . C43 C 0.5298(3) 0.4774(3) 0.33057(14) 0.0188(8) Uani 1 1 d . . . . . C44 C 0.5291(4) 0.5616(3) 0.28894(15) 0.0223(9) Uani 1 1 d . . . . . H44 H 0.4634 0.5715 0.2692 0.027 Uiso 1 1 calc R U . . . C45 C 0.6242(4) 0.6313(3) 0.27624(16) 0.0279(10) Uani 1 1 d . . . . . H45 H 0.6219 0.6893 0.2483 0.033 Uiso 1 1 calc R U . . . C46 C 0.7219(4) 0.6168(4) 0.30394(17) 0.0292(10) Uani 1 1 d . . . . . H46 H 0.7866 0.6643 0.2949 0.035 Uiso 1 1 calc R U . . . C47 C 0.7249(4) 0.5330(3) 0.34474(16) 0.0272(10) Uani 1 1 d . . . . . H47 H 0.7922 0.5222 0.3637 0.033 Uiso 1 1 calc R U . . . C48 C 0.6288(4) 0.4640(3) 0.35823(15) 0.0233(9) Uani 1 1 d . . . . . H48 H 0.6309 0.4071 0.3867 0.028 Uiso 1 1 calc R U . . . C49 C 0.6131(4) 0.1807(3) 0.33010(14) 0.0182(8) Uani 1 1 d . . . . . C50 C 0.7626(3) 0.2441(3) 0.20924(14) 0.0178(8) Uani 1 1 d . . . . . C51 C 0.8361(3) 0.1739(3) 0.16981(15) 0.0227(9) Uani 1 1 d . . . . . H51 H 0.797 0.1313 0.1495 0.027 Uiso 1 1 calc R U . . . C52 C 0.9675(4) 0.1659(4) 0.16004(16) 0.0284(10) Uani 1 1 d . . . . . H52 H 1.0172 0.1197 0.1325 0.034 Uiso 1 1 calc R U . . . C53 C 1.0242(4) 0.2258(4) 0.19071(16) 0.0283(10) Uani 1 1 d . . . . . H53 H 1.1132 0.2201 0.1844 0.034 Uiso 1 1 calc R U . . . C54 C 0.9524(4) 0.2935(4) 0.23036(16) 0.0273(10) Uani 1 1 d . . . . . H54 H 0.9921 0.3332 0.2517 0.033 Uiso 1 1 calc R U . . . C55 C 0.8218(4) 0.3041(3) 0.23926(15) 0.0243(9) Uani 1 1 d . . . . . H55 H 0.7728 0.3526 0.2661 0.029 Uiso 1 1 calc R U . . . C56 C 0.5527(4) 0.3904(3) 0.18137(14) 0.0186(8) Uani 1 1 d . . . . . C57 C 0.4279(4) 0.4405(3) 0.18463(15) 0.0234(9) Uani 1 1 d . . . . . H57 H 0.3632 0.4025 0.2058 0.028 Uiso 1 1 calc R U . . . C58 C 0.3961(4) 0.5451(3) 0.15748(15) 0.0289(10) Uani 1 1 d . . . . . H58 H 0.3104 0.5785 0.1606 0.035 Uiso 1 1 calc R U . . . C59 C 0.4898(4) 0.6003(4) 0.12582(17) 0.0339(11) Uani 1 1 d . . . . . H59 H 0.4686 0.6722 0.1075 0.041 Uiso 1 1 calc R U . . . C60 C 0.6126(4) 0.5511(4) 0.12100(18) 0.0394(12) Uani 1 1 d . . . . . H60 H 0.6766 0.588 0.0986 0.047 Uiso 1 1 calc R U . . . C61 C 0.6446(4) 0.4470(4) 0.14883(16) 0.0302(10) Uani 1 1 d . . . . . H61 H 0.7305 0.4143 0.1455 0.036 Uiso 1 1 calc R U . . . C62 C 0.9479(7) -0.4032(6) 0.1726(3) 0.087(2) Uani 1 1 d . . . . . H62A H 0.977 -0.3303 0.1775 0.13 Uiso 1 1 calc R U . . . H62B H 0.9492 -0.4536 0.2049 0.13 Uiso 1 1 calc R U . . . H62C H 0.8619 -0.387 0.1659 0.13 Uiso 1 1 calc R U . . . C63 C 1.0300(6) -0.4604(6) 0.1278(3) 0.086(2) Uani 1 1 d . . . . . H63A H 1.1146 -0.4838 0.1363 0.104 Uiso 1 1 calc R U . . . H63B H 0.9972 -0.5316 0.1217 0.104 Uiso 1 1 calc R U . . . C64 C 1.1335(6) -0.4358(6) 0.0362(3) 0.103(3) Uani 1 1 d . . . . . H64A H 1.1163 -0.5129 0.0287 0.123 Uiso 1 1 calc R U . . . H64B H 1.2182 -0.4449 0.0452 0.123 Uiso 1 1 calc R U . . . C65 C 1.1285(6) -0.3529(6) -0.0131(3) 0.087(2) Uani 1 1 d . . . . . H65A H 1.0462 -0.3481 -0.0232 0.131 Uiso 1 1 calc R U . . . H65B H 1.1945 -0.382 -0.0427 0.131 Uiso 1 1 calc R U . . . H65C H 1.1415 -0.2757 -0.0049 0.131 Uiso 1 1 calc R U . . . P1 P 0.20910(9) 0.03429(8) 0.37431(4) 0.0138(2) Uani 1 1 d . . . . . P2 P 0.48044(9) 0.07308(8) 0.14183(4) 0.0161(2) Uani 1 1 d . . . . . P3 P 0.41480(9) 0.37541(8) 0.34343(4) 0.0169(2) Uani 1 1 d . . . . . P4 P 0.59131(9) 0.25547(8) 0.21979(4) 0.0153(2) Uani 1 1 d . . . . . Co1 Co 0.37778(4) 0.03070(4) 0.31134(2) 0.01379(12) Uani 1 1 d . . . . . Co2 Co 0.50330(4) 0.09986(4) 0.22195(2) 0.01366(12) Uani 1 1 d . . . . . Co3 Co 0.48322(4) 0.21950(4) 0.29935(2) 0.01331(12) Uani 1 1 d . . . . . Se1 Se 0.31249(3) 0.19433(3) 0.26327(2) 0.01417(10) Uani 1 1 d . . . . . N1 N 0.1502(3) 0.1659(2) 0.39565(11) 0.0160(7) Uani 1 1 d . . . . . H1A H 0.2023 0.2177 0.3894 0.019 Uiso 1 1 calc R U . . . N2 N 0.4463(3) 0.1980(3) 0.10893(11) 0.0201(7) Uani 1 1 d . . . . . H2 H 0.4477 0.2602 0.126 0.024 Uiso 1 1 calc R U . . . N3 N 0.2826(3) 0.4503(3) 0.32859(12) 0.0213(7) Uani 1 1 d . . . . . H3 H 0.2445 0.4134 0.3094 0.026 Uiso 1 1 calc R U . . . O1 O 0.3700(3) -0.1855(2) 0.26432(12) 0.0348(7) Uani 1 1 d . . . . . O2 O 0.5603(2) -0.0572(2) 0.37833(11) 0.0298(7) Uani 1 1 d . . . . . O3 O 0.7111(2) -0.0821(2) 0.23207(11) 0.0261(6) Uani 1 1 d . . . . . O4 O 0.6992(2) 0.1598(2) 0.35056(10) 0.0234(6) Uani 1 1 d . . . . . O5 O 1.0400(4) -0.3883(4) 0.08034(17) 0.0783(13) Uani 1 1 d . . . . . 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 C1 0.017(2) 0.022(2) 0.018(2) 0.0004(17) 0.0009(16) -0.0053(17) C2 0.017(2) 0.027(2) 0.032(2) 0.0010(19) -0.0063(18) -0.0010(18) C3 0.023(2) 0.025(2) 0.021(2) 0.0014(18) -0.0009(17) 0.0008(18) C4 0.0107(18) 0.0156(19) 0.0140(19) -0.0024(16) -0.0003(15) 0.0010(15) C5 0.018(2) 0.017(2) 0.018(2) 0.0000(17) -0.0020(16) -0.0033(16) C6 0.0127(19) 0.023(2) 0.029(2) -0.0019(18) -0.0005(17) -0.0056(17) C7 0.0096(19) 0.023(2) 0.029(2) -0.0084(18) -0.0050(17) -0.0003(17) C8 0.014(2) 0.029(2) 0.019(2) -0.0017(18) -0.0044(16) -0.0039(17) C9 0.015(2) 0.026(2) 0.018(2) 0.0033(17) -0.0027(16) -0.0069(17) C10 0.0108(18) 0.018(2) 0.017(2) 0.0033(16) -0.0043(15) -0.0042(16) C11 0.025(2) 0.023(2) 0.021(2) -0.0029(18) -0.0064(18) -0.0064(18) C12 0.032(2) 0.015(2) 0.028(2) 0.0052(18) -0.0102(19) -0.0029(18) C13 0.020(2) 0.029(2) 0.022(2) 0.0074(19) -0.0092(17) -0.0074(18) C14 0.020(2) 0.032(2) 0.0125(19) 0.0004(18) -0.0033(16) -0.0030(18) C15 0.016(2) 0.018(2) 0.017(2) 0.0032(17) -0.0008(16) -0.0014(16) C16 0.018(2) 0.021(2) 0.021(2) 0.0004(18) -0.0046(17) 0.0012(18) C17 0.018(2) 0.025(2) 0.018(2) 0.0024(18) -0.0005(17) -0.0090(18) C18 0.032(2) 0.031(2) 0.015(2) 0.0016(18) -0.0100(18) 0.004(2) C19 0.038(3) 0.036(3) 0.031(3) 0.005(2) -0.017(2) 0.001(2) C20 0.042(3) 0.040(3) 0.020(2) 0.009(2) -0.004(2) 0.000(2) C21 0.018(2) 0.023(2) 0.0145(19) -0.0034(17) -0.0068(16) -0.0006(17) C22 0.021(2) 0.024(2) 0.028(2) -0.0037(19) -0.0039(18) 0.0003(18) C23 0.031(3) 0.029(3) 0.042(3) -0.009(2) -0.009(2) 0.002(2) C24 0.021(2) 0.056(3) 0.036(3) -0.013(3) 0.004(2) 0.006(2) C25 0.023(2) 0.052(3) 0.035(3) 0.001(2) 0.005(2) -0.002(2) C26 0.025(2) 0.032(3) 0.024(2) 0.004(2) -0.0032(18) -0.002(2) C27 0.019(2) 0.020(2) 0.016(2) -0.0011(17) -0.0064(16) 0.0009(17) C28 0.021(2) 0.023(2) 0.021(2) -0.0024(18) -0.0061(17) -0.0013(17) C29 0.023(2) 0.033(3) 0.032(2) -0.002(2) -0.0058(19) -0.008(2) C30 0.025(2) 0.030(2) 0.039(3) -0.003(2) -0.014(2) -0.009(2) C31 0.031(2) 0.030(2) 0.028(2) -0.009(2) -0.012(2) -0.003(2) C32 0.022(2) 0.024(2) 0.018(2) -0.0017(18) -0.0063(17) -0.0007(18) C33 0.025(2) 0.024(2) 0.015(2) 0.0001(17) -0.0064(17) -0.0067(19) C34 0.024(2) 0.016(2) 0.031(2) -0.0022(18) -0.0044(18) -0.0032(18) C35 0.025(2) 0.027(2) 0.040(3) 0.000(2) -0.004(2) 0.0044(19) C36 0.037(3) 0.020(2) 0.044(3) -0.004(2) 0.007(2) 0.005(2) C37 0.020(2) 0.023(2) 0.019(2) -0.0040(18) -0.0027(17) -0.0056(17) C38 0.0140(19) 0.022(2) 0.019(2) -0.0036(17) -0.0036(16) -0.0057(17) C39 0.018(2) 0.028(2) 0.026(2) 0.0013(19) -0.0040(18) -0.0091(18) C40 0.030(2) 0.041(3) 0.015(2) -0.003(2) -0.0028(18) -0.013(2) C41 0.059(3) 0.031(3) 0.020(2) -0.012(2) -0.005(2) -0.012(2) C42 0.054(3) 0.025(2) 0.024(2) 0.001(2) -0.007(2) -0.011(2) C43 0.023(2) 0.018(2) 0.016(2) -0.0032(17) -0.0038(17) -0.0014(17) C44 0.026(2) 0.018(2) 0.022(2) -0.0015(18) -0.0056(18) 0.0002(18) C45 0.032(2) 0.020(2) 0.031(2) 0.0059(19) -0.007(2) -0.0039(19) C46 0.028(2) 0.024(2) 0.039(3) -0.004(2) -0.007(2) -0.0109(19) C47 0.026(2) 0.025(2) 0.036(3) -0.009(2) -0.014(2) -0.0061(19) C48 0.030(2) 0.021(2) 0.020(2) -0.0036(18) -0.0084(18) -0.0028(18) C49 0.022(2) 0.018(2) 0.0141(19) -0.0013(16) -0.0022(17) -0.0039(17) C50 0.0162(19) 0.024(2) 0.0132(19) 0.0068(17) -0.0031(16) -0.0055(17) C51 0.019(2) 0.026(2) 0.025(2) 0.0028(19) -0.0075(18) -0.0067(18) C52 0.021(2) 0.036(3) 0.027(2) -0.001(2) -0.0027(19) -0.0031(19) C53 0.012(2) 0.040(3) 0.032(2) 0.010(2) -0.0062(18) -0.0065(19) C54 0.020(2) 0.040(3) 0.026(2) 0.007(2) -0.0111(19) -0.014(2) C55 0.027(2) 0.028(2) 0.019(2) 0.0005(18) -0.0039(18) -0.0095(19) C56 0.027(2) 0.019(2) 0.0112(19) -0.0004(16) -0.0044(16) -0.0062(17) C57 0.026(2) 0.023(2) 0.019(2) 0.0029(18) -0.0043(17) -0.0011(18) C58 0.037(3) 0.026(2) 0.022(2) 0.0030(19) -0.0104(19) 0.008(2) C59 0.048(3) 0.022(2) 0.032(3) 0.012(2) -0.013(2) -0.004(2) C60 0.041(3) 0.038(3) 0.039(3) 0.022(2) -0.008(2) -0.018(2) C61 0.028(2) 0.032(3) 0.031(2) 0.012(2) -0.008(2) -0.010(2) C62 0.088(5) 0.096(6) 0.075(5) 0.026(4) -0.014(4) -0.025(4) C63 0.077(5) 0.066(4) 0.111(6) 0.051(4) -0.020(4) -0.017(4) C64 0.060(4) 0.051(4) 0.175(8) 0.010(5) 0.013(5) 0.009(3) C65 0.078(5) 0.066(4) 0.098(5) 0.009(4) 0.023(4) -0.005(4) P1 0.0129(5) 0.0159(5) 0.0134(5) 0.0025(4) -0.0042(4) -0.0033(4) P2 0.0154(5) 0.0189(5) 0.0136(5) 0.0004(4) -0.0035(4) -0.0010(4) P3 0.0193(5) 0.0161(5) 0.0161(5) -0.0001(4) -0.0053(4) -0.0032(4) P4 0.0141(5) 0.0181(5) 0.0143(5) 0.0014(4) -0.0039(4) -0.0035(4) Co1 0.0122(3) 0.0155(3) 0.0137(3) 0.0025(2) -0.0031(2) -0.0027(2) Co2 0.0131(3) 0.0156(3) 0.0124(3) 0.0009(2) -0.0036(2) -0.0018(2) Co3 0.0130(3) 0.0149(3) 0.0129(3) 0.0010(2) -0.0045(2) -0.0027(2) Se1 0.01283(19) 0.0162(2) 0.01383(19) 0.00115(15) -0.00462(15) -0.00134(15) N1 0.0134(16) 0.0162(17) 0.0182(17) 0.0004(14) -0.0018(13) -0.0037(13) N2 0.0300(19) 0.0188(18) 0.0119(16) -0.0006(14) -0.0087(14) 0.0010(15) N3 0.0198(17) 0.0164(17) 0.0293(19) -0.0083(15) -0.0090(15) 0.0013(14) O1 0.0437(19) 0.0220(17) 0.0403(19) -0.0069(15) -0.0110(15) -0.0034(15) O2 0.0200(15) 0.0367(18) 0.0330(17) 0.0140(14) -0.0098(13) -0.0064(13) O3 0.0229(15) 0.0223(15) 0.0333(17) 0.0030(13) -0.0121(13) 0.0026(13) O4 0.0222(15) 0.0284(16) 0.0225(15) 0.0035(13) -0.0119(12) -0.0050(13) O5 0.062(3) 0.086(3) 0.081(3) 0.015(3) -0.009(2) -0.006(2) 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' Se Se -0.0929 2.2259 '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 0.006 '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 N1 C1 C3 111.1(3) . . ? N1 C1 C2 110.1(3) . . ? C3 C1 C2 111.2(3) . . ? N1 C1 H1 108.1 . . ? C3 C1 H1 108.1 . . ? C2 C1 H1 108.1 . . ? C1 C2 H2A 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C9 C4 C5 118.9(3) . . ? C9 C4 P1 118.3(3) . . ? C5 C4 P1 122.8(3) . . ? C6 C5 C4 120.6(3) . . ? C6 C5 H5 119.7 . . ? C4 C5 H5 119.7 . . ? C7 C6 C5 119.6(3) . . ? C7 C6 H6 120.2 . . ? C5 C6 H6 120.2 . . ? C8 C7 C6 119.8(3) . . ? C8 C7 H7 120.1 . . ? C6 C7 H7 120.1 . . ? C9 C8 C7 120.7(3) . . ? C9 C8 H8 119.7 . . ? C7 C8 H8 119.7 . . ? C8 C9 C4 120.5(3) . . ? C8 C9 H9 119.8 . . ? C4 C9 H9 119.8 . . ? C15 C10 C11 118.3(3) . . ? C15 C10 P1 122.1(3) . . ? C11 C10 P1 119.1(3) . . ? C12 C11 C10 120.5(4) . . ? C12 C11 H11 119.8 . . ? C10 C11 H11 119.8 . . ? C13 C12 C11 120.6(4) . . ? C13 C12 H12 119.7 . . ? C11 C12 H12 119.7 . . ? C12 C13 C14 119.7(4) . . ? C12 C13 H13 120.1 . . ? C14 C13 H13 120.1 . . ? C13 C14 C15 119.8(4) . . ? C13 C14 H14 120.1 . . ? C15 C14 H14 120.1 . . ? C10 C15 C14 121.0(4) . . ? C10 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? O1 C16 Co1 176.4(3) . . ? O2 C17 Co1 171.6(3) . . ? N2 C18 C19 112.4(3) . . ? N2 C18 C20 109.2(3) . . ? C19 C18 C20 111.1(3) . . ? N2 C18 H18 108 . . ? C19 C18 H18 108 . . ? C20 C18 H18 108 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C18 C20 H20A 109.5 . . ? C18 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C18 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C26 C21 C22 118.1(4) . . ? C26 C21 P2 121.9(3) . . ? C22 C21 P2 119.6(3) . . ? C23 C22 C21 120.9(4) . . ? C23 C22 H22 119.6 . . ? C21 C22 H22 119.6 . . ? C24 C23 C22 119.6(4) . . ? C24 C23 H23 120.2 . . ? C22 C23 H23 120.2 . . ? C25 C24 C23 120.8(4) . . ? C25 C24 H24 119.6 . . ? C23 C24 H24 119.6 . . ? C24 C25 C26 119.1(4) . . ? C24 C25 H25 120.4 . . ? C26 C25 H25 120.4 . . ? C21 C26 C25 121.5(4) . . ? C21 C26 H26 119.3 . . ? C25 C26 H26 119.3 . . ? C28 C27 C32 118.3(4) . . ? C28 C27 P2 119.1(3) . . ? C32 C27 P2 122.6(3) . . ? C27 C28 C29 120.9(4) . . ? C27 C28 H28 119.5 . . ? C29 C28 H28 119.5 . . ? C30 C29 C28 120.1(4) . . ? C30 C29 H29 119.9 . . ? C28 C29 H29 119.9 . . ? C29 C30 C31 119.7(4) . . ? C29 C30 H30 120.2 . . ? C31 C30 H30 120.2 . . ? C32 C31 C30 120.2(4) . . ? C32 C31 H31 119.9 . . ? C30 C31 H31 119.9 . . ? C31 C32 C27 120.8(4) . . ? C31 C32 H32 119.6 . . ? C27 C32 H32 119.6 . . ? O3 C33 Co2 179.8(4) . . ? N3 C34 C35 109.2(3) . . ? N3 C34 C36 112.8(3) . . ? C35 C34 C36 110.8(3) . . ? N3 C34 H34 107.9 . . ? C35 C34 H34 107.9 . . ? C36 C34 H34 107.9 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C42 C37 C38 118.4(4) . . ? C42 C37 P3 121.2(3) . . ? C38 C37 P3 120.4(3) . . ? C39 C38 C37 120.0(4) . . ? C39 C38 H38 120 . . ? C37 C38 H38 120 . . ? C40 C39 C38 120.7(4) . . ? C40 C39 H39 119.6 . . ? C38 C39 H39 119.6 . . ? C39 C40 C41 119.5(4) . . ? C39 C40 H40 120.3 . . ? C41 C40 H40 120.3 . . ? C42 C41 C40 120.1(4) . . ? C42 C41 H41 119.9 . . ? C40 C41 H41 119.9 . . ? C41 C42 C37 121.3(4) . . ? C41 C42 H42 119.4 . . ? C37 C42 H42 119.4 . . ? C48 C43 C44 118.3(3) . . ? C48 C43 P3 120.4(3) . . ? C44 C43 P3 120.9(3) . . ? C45 C44 C43 120.4(4) . . ? C45 C44 H44 119.8 . . ? C43 C44 H44 119.8 . . ? C46 C45 C44 120.6(4) . . ? C46 C45 H45 119.7 . . ? C44 C45 H45 119.7 . . ? C47 C46 C45 119.7(4) . . ? C47 C46 H46 120.1 . . ? C45 C46 H46 120.1 . . ? C46 C47 C48 120.0(4) . . ? C46 C47 H47 120 . . ? C48 C47 H47 120 . . ? C43 C48 C47 121.0(4) . . ? C43 C48 H48 119.5 . . ? C47 C48 H48 119.5 . . ? O4 C49 Co3 177.2(3) . . ? C55 C50 C51 118.9(3) . . ? C55 C50 P4 121.8(3) . . ? C51 C50 P4 119.3(3) . . ? C50 C51 C52 120.4(4) . . ? C50 C51 H51 119.8 . . ? C52 C51 H51 119.8 . . ? C53 C52 C51 119.5(4) . . ? C53 C52 H52 120.2 . . ? C51 C52 H52 120.2 . . ? C54 C53 C52 120.4(4) . . ? C54 C53 H53 119.8 . . ? C52 C53 H53 119.8 . . ? C53 C54 C55 120.2(4) . . ? C53 C54 H54 119.9 . . ? C55 C54 H54 119.9 . . ? C50 C55 C54 120.5(4) . . ? C50 C55 H55 119.8 . . ? C54 C55 H55 119.8 . . ? C61 C56 C57 117.6(4) . . ? C61 C56 P4 122.3(3) . . ? C57 C56 P4 120.1(3) . . ? C58 C57 C56 121.4(4) . . ? C58 C57 H57 119.3 . . ? C56 C57 H57 119.3 . . ? C59 C58 C57 119.8(4) . . ? C59 C58 H58 120.1 . . ? C57 C58 H58 120.1 . . ? C60 C59 C58 119.8(4) . . ? C60 C59 H59 120.1 . . ? C58 C59 H59 120.1 . . ? C59 C60 C61 120.4(4) . . ? C59 C60 H60 119.8 . . ? C61 C60 H60 119.8 . . ? C56 C61 C60 121.0(4) . . ? C56 C61 H61 119.5 . . ? C60 C61 H61 119.5 . . ? C63 C62 H62A 109.5 . . ? C63 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C63 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? O5 C63 C62 112.4(5) . . ? O5 C63 H63A 109.1 . . ? C62 C63 H63A 109.1 . . ? O5 C63 H63B 109.1 . . ? C62 C63 H63B 109.1 . . ? H63A C63 H63B 107.9 . . ? O5 C64 C65 108.9(5) . . ? O5 C64 H64A 109.9 . . ? C65 C64 H64A 109.9 . . ? O5 C64 H64B 109.9 . . ? C65 C64 H64B 109.9 . . ? H64A C64 H64B 108.3 . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? N1 P1 C10 105.77(16) . . ? N1 P1 C4 105.49(15) . . ? C10 P1 C4 102.43(16) . . ? N1 P1 Co1 113.96(11) . . ? C10 P1 Co1 112.10(12) . . ? C4 P1 Co1 115.95(12) . . ? N2 P2 C21 105.14(16) . . ? N2 P2 C27 105.66(16) . . ? C21 P2 C27 100.71(17) . . ? N2 P2 Co2 111.47(11) . . ? C21 P2 Co2 111.68(12) . . ? C27 P2 Co2 120.68(12) . . ? N3 P3 C43 105.41(16) . . ? N3 P3 C37 106.78(17) . . ? C43 P3 C37 101.20(16) . . ? N3 P3 Co3 114.33(12) . . ? C43 P3 Co3 111.56(13) . . ? C37 P3 Co3 116.26(13) . . ? C50 P4 C56 101.06(17) . . ? C50 P4 Co2 119.82(13) . . ? C56 P4 Co2 125.17(12) . . ? C50 P4 Co3 119.96(12) . . ? C56 P4 Co3 121.42(13) . . ? Co2 P4 Co3 68.88(3) . . ? C16 Co1 C17 101.82(17) . . ? C16 Co1 P1 99.74(13) . . ? C17 Co1 P1 98.57(12) . . ? C16 Co1 Se1 113.23(12) . . ? C17 Co1 Se1 137.90(12) . . ? P1 Co1 Se1 97.75(3) . . ? C16 Co1 Co2 88.32(13) . . ? C17 Co1 Co2 104.43(12) . . ? P1 Co1 Co2 153.53(3) . . ? Se1 Co1 Co2 56.17(2) . . ? C16 Co1 Co3 144.46(13) . . ? C17 Co1 Co3 82.16(12) . . ? P1 Co1 Co3 114.72(4) . . ? Se1 Co1 Co3 55.77(2) . . ? Co2 Co1 Co3 56.92(2) . . ? C33 Co2 P2 99.86(12) . . ? C33 Co2 P4 101.72(13) . . ? P2 Co2 P4 108.43(4) . . ? C33 Co2 Se1 146.06(12) . . ? P2 Co2 Se1 105.50(3) . . ? P4 Co2 Se1 91.36(4) . . ? C33 Co2 Co3 104.56(12) . . ? P2 Co2 Co3 153.13(4) . . ? P4 Co2 Co3 55.81(3) . . ? Se1 Co2 Co3 57.85(2) . . ? C33 Co2 Co1 90.64(12) . . ? P2 Co2 Co1 128.80(4) . . ? P4 Co2 Co1 118.22(3) . . ? Se1 Co2 Co1 55.84(2) . . ? Co3 Co2 Co1 62.46(2) . . ? C49 Co3 P3 94.17(12) . . ? C49 Co3 P4 96.02(12) . . ? P3 Co3 P4 112.52(4) . . ? C49 Co3 Se1 157.77(12) . . ? P3 Co3 Se1 102.76(3) . . ? P4 Co3 Se1 90.74(3) . . ? C49 Co3 Co2 110.16(12) . . ? P3 Co3 Co2 153.13(4) . . ? P4 Co3 Co2 55.31(3) . . ? Se1 Co3 Co2 57.42(2) . . ? C49 Co3 Co1 103.23(12) . . ? P3 Co3 Co1 125.91(4) . . ? P4 Co3 Co1 115.88(3) . . ? Se1 Co3 Co1 55.058(19) . . ? Co2 Co3 Co1 60.61(2) . . ? Co1 Se1 Co2 67.99(2) . . ? Co1 Se1 Co3 69.17(2) . . ? Co2 Se1 Co3 64.74(2) . . ? C1 N1 P1 128.1(2) . . ? C1 N1 H1A 116 . . ? P1 N1 H1A 116 . . ? C18 N2 P2 130.2(3) . . ? C18 N2 H2 114.9 . . ? P2 N2 H2 114.9 . . ? C34 N3 P3 131.0(3) . . ? C34 N3 H3 114.5 . . ? P3 N3 H3 114.5 . . ? C63 O5 C64 114.4(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 C1 N1 1.472(4) . ? C1 C3 1.515(5) . ? C1 C2 1.526(5) . ? C1 H1 1 . ? C2 H2A 0.98 . ? C2 H2B 0.98 . ? C2 H2C 0.98 . ? C3 H3A 0.98 . ? C3 H3B 0.98 . ? C3 H3C 0.98 . ? C4 C9 1.392(5) . ? C4 C5 1.397(5) . ? C4 P1 1.833(3) . ? C5 C6 1.396(5) . ? C5 H5 0.95 . ? C6 C7 1.390(5) . ? C6 H6 0.95 . ? C7 C8 1.383(5) . ? C7 H7 0.95 . ? C8 C9 1.380(5) . ? C8 H8 0.95 . ? C9 H9 0.95 . ? C10 C15 1.379(5) . ? C10 C11 1.395(5) . ? C10 P1 1.828(3) . ? C11 C12 1.381(5) . ? C11 H11 0.95 . ? C12 C13 1.374(5) . ? C12 H12 0.95 . ? C13 C14 1.375(5) . ? C13 H13 0.95 . ? C14 C15 1.395(5) . ? C14 H14 0.95 . ? C15 H15 0.95 . ? C16 O1 1.153(4) . ? C16 Co1 1.753(4) . ? C17 O2 1.152(4) . ? C17 Co1 1.769(4) . ? C18 N2 1.465(4) . ? C18 C19 1.515(6) . ? C18 C20 1.526(6) . ? C18 H18 1 . ? C19 H19A 0.98 . ? C19 H19B 0.98 . ? C19 H19C 0.98 . ? C20 H20A 0.98 . ? C20 H20B 0.98 . ? C20 H20C 0.98 . ? C21 C26 1.387(5) . ? C21 C22 1.396(5) . ? C21 P2 1.824(4) . ? C22 C23 1.386(6) . ? C22 H22 0.95 . ? C23 C24 1.379(6) . ? C23 H23 0.95 . ? C24 C25 1.379(6) . ? C24 H24 0.95 . ? C25 C26 1.389(6) . ? C25 H25 0.95 . ? C26 H26 0.95 . ? C27 C28 1.388(5) . ? C27 C32 1.389(5) . ? C27 P2 1.841(4) . ? C28 C29 1.392(5) . ? C28 H28 0.95 . ? C29 C30 1.370(6) . ? C29 H29 0.95 . ? C30 C31 1.387(6) . ? C30 H30 0.95 . ? C31 C32 1.384(5) . ? C31 H31 0.95 . ? C32 H32 0.95 . ? C33 O3 1.160(4) . ? C33 Co2 1.746(4) . ? C34 N3 1.471(5) . ? C34 C35 1.521(5) . ? C34 C36 1.521(6) . ? C34 H34 1 . ? C35 H35A 0.98 . ? C35 H35B 0.98 . ? C35 H35C 0.98 . ? C36 H36A 0.98 . ? C36 H36B 0.98 . ? C36 H36C 0.98 . ? C37 C42 1.385(5) . ? C37 C38 1.395(5) . ? C37 P3 1.849(4) . ? C38 C39 1.394(5) . ? C38 H38 0.95 . ? C39 C40 1.367(5) . ? C39 H39 0.95 . ? C40 C41 1.390(6) . ? C40 H40 0.95 . ? C41 C42 1.375(5) . ? C41 H41 0.95 . ? C42 H42 0.95 . ? C43 C48 1.395(5) . ? C43 C44 1.397(5) . ? C43 P3 1.832(4) . ? C44 C45 1.393(5) . ? C44 H44 0.95 . ? C45 C46 1.383(5) . ? C45 H45 0.95 . ? C46 C47 1.380(6) . ? C46 H46 0.95 . ? C47 C48 1.398(5) . ? C47 H47 0.95 . ? C48 H48 0.95 . ? C49 O4 1.155(4) . ? C49 Co3 1.748(4) . ? C50 C55 1.390(5) . ? C50 C51 1.395(5) . ? C50 P4 1.829(4) . ? C51 C52 1.402(5) . ? C51 H51 0.95 . ? C52 C53 1.382(5) . ? C52 H52 0.95 . ? C53 C54 1.377(6) . ? C53 H53 0.95 . ? C54 C55 1.392(5) . ? C54 H54 0.95 . ? C55 H55 0.95 . ? C56 C61 1.391(5) . ? C56 C57 1.393(5) . ? C56 P4 1.834(4) . ? C57 C58 1.392(5) . ? C57 H57 0.95 . ? C58 C59 1.387(6) . ? C58 H58 0.95 . ? C59 C60 1.366(6) . ? C59 H59 0.95 . ? C60 C61 1.397(6) . ? C60 H60 0.95 . ? C61 H61 0.95 . ? C62 C63 1.451(8) . ? C62 H62A 0.98 . ? C62 H62B 0.98 . ? C62 H62C 0.98 . ? C63 O5 1.422(7) . ? C63 H63A 0.99 . ? C63 H63B 0.99 . ? C64 O5 1.450(7) . ? C64 C65 1.538(9) . ? C64 H64A 0.99 . ? C64 H64B 0.99 . ? C65 H65A 0.98 . ? C65 H65B 0.98 . ? C65 H65C 0.98 . ? P1 N1 1.664(3) . ? P1 Co1 2.1972(11) . ? P2 N2 1.660(3) . ? P2 Co2 2.1726(11) . ? P3 N3 1.672(3) . ? P3 Co3 2.1734(12) . ? P4 Co2 2.1793(11) . ? P4 Co3 2.1923(11) . ? Co1 Se1 2.2946(7) . ? Co1 Co2 2.5707(8) . ? Co1 Co3 2.6162(8) . ? Co2 Se1 2.3035(7) . ? Co2 Co3 2.4723(8) . ? Co3 Se1 2.3144(7) . ? N1 H1A 0.88 . ? N2 H2 0.88 . ? N3 H3 0.88 . ?