#------------------------------------------------------------------------------ #$Date: 2020-08-26 04:45:32 +0300 (Wed, 26 Aug 2020) $ #$Revision: 255647 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705270.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_7705270 loop_ _publ_author_name 'Kephart, Jonathan' '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_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02416C _journal_year 2020 _chemical_formula_moiety 'C90 H108 Co6 N6 P6 Se8, F6 P' _chemical_formula_sum 'C90 H108 Co6 F6 N6 P7 Se8' _chemical_formula_weight 2589.87 _chemical_name_systematic '[Co6Se8(Ph2PNHiPr)6][PF6]' _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 2018-02-07T13:17:01-00:00 _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 112.912(3) _cell_angle_beta 112.532(3) _cell_angle_gamma 99.092(3) _cell_formula_units_Z 1 _cell_length_a 14.2628(8) _cell_length_b 14.2802(9) _cell_length_c 15.0757(9) _cell_measurement_reflns_used 537 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 18.83 _cell_measurement_theta_min 2.51 _cell_measurement_wavelength 0.71073 _cell_volume 2436.2(3) _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 0.998 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II' _diffrn_measurement_method '\f or \w oscillation scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0447 _diffrn_reflns_av_unetI/netI 0.0757 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.99 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 23511 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.99 _diffrn_reflns_theta_full 25 _diffrn_reflns_theta_max 28.34 _diffrn_reflns_theta_min 1.658 _diffrn_source 'sealed x-ray tube' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 4.16 _exptl_absorpt_correction_T_max 0.745 _exptl_absorpt_correction_T_min 0.612 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.765 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1283 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.702 _refine_diff_density_min -0.793 _refine_diff_density_rms 0.142 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.993 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 581 _refine_ls_number_reflns 12050 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.993 _refine_ls_R_factor_all 0.0713 _refine_ls_R_factor_gt 0.041 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0786 _refine_ls_wR_factor_ref 0.0861 _reflns_Friedel_coverage 0 _reflns_number_gt 8381 _reflns_number_total 12050 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02416c2.cif _cod_data_source_block shelx_CCDC3 _cod_original_cell_volume 2436.1(3) _cod_database_code 7705270 _shelx_estimated_absorpt_t_min 0.556 _shelx_estimated_absorpt_t_max 0.759 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL twin4a in P-1 CELL 0.71073 14.2628 14.2802 15.0757 112.912 112.532 99.092 ZERR 1.00 0.0008 0.0009 0.0009 0.003 0.003 0.003 LATT 1 SFAC C H N F P CO SE UNIT 90 108 6 6 7 6 8 MERG 2 OMIT 10 -4 3 OMIT -5 -10 10 OMIT -3 -11 8 OMIT 11 -3 2 OMIT 9 -4 4 OMIT -5 -10 11 OMIT -2 -8 13 OMIT 3 -13 3 OMIT -11 -8 14 OMIT -3 -8 14 OMIT 3 -12 3 OMIT 3 -9 7 OMIT -4 -10 10 OMIT 9 -11 1 OMIT 2 -13 4 OMIT -1 9 3 OMIT -1 -9 10 OMIT -16 4 2 OMIT 10 -3 2 OMIT -11 11 0 OMIT -10 -8 14 OMIT -15 -6 8 FMAP 2 PLAN 20 SIZE 0.070 0.130 0.160 ACTA 50.00 BOND $H L.S. 10 TEMP -173.00 WGHT 0.038300 FVAR 0.10021 0.48181 C1 1 1.088979 0.796912 0.884062 11.00000 0.02252 0.00858 = 0.01581 0.00574 0.01050 0.01105 C2 1 1.032806 0.754560 0.926399 11.00000 0.02695 0.01412 = 0.02007 0.00798 0.01243 0.00886 AFIX 43 H2 2 0.956040 0.718199 0.884064 11.00000 -1.20000 AFIX 0 C3 1 1.089293 0.765660 1.030455 11.00000 0.04061 0.01496 = 0.02745 0.01278 0.02020 0.01090 AFIX 43 H3 2 1.050274 0.739016 1.059779 11.00000 -1.20000 AFIX 0 C4 1 1.200705 0.814584 1.091531 11.00000 0.03888 0.01794 = 0.01569 0.00963 0.00856 0.01298 AFIX 43 H4 2 1.238244 0.822581 1.162966 11.00000 -1.20000 AFIX 0 C5 1 1.257697 0.851976 1.048676 11.00000 0.02440 0.01991 = 0.02109 0.00948 0.00624 0.01058 AFIX 43 H5 2 1.334967 0.882506 1.088887 11.00000 -1.20000 AFIX 0 C6 1 1.201579 0.844902 0.945863 11.00000 0.02460 0.01478 = 0.01914 0.00797 0.01079 0.00879 AFIX 43 H6 2 1.241092 0.873347 0.917937 11.00000 -1.20000 AFIX 0 C7 1 0.899757 0.822303 0.745554 11.00000 0.01561 0.01093 = 0.02069 0.00633 0.00923 0.00630 C8 1 0.891752 0.877221 0.839762 11.00000 0.02832 0.01941 = 0.02677 0.01026 0.01634 0.01419 AFIX 43 H8 2 0.945034 0.889277 0.908758 11.00000 -1.20000 AFIX 0 C9 1 0.806772 0.914590 0.834048 11.00000 0.03817 0.03280 = 0.02808 0.00878 0.02373 0.02326 AFIX 43 H9 2 0.800474 0.949237 0.898456 11.00000 -1.20000 AFIX 0 C10 1 0.731125 0.901743 0.735180 11.00000 0.02473 0.02711 = 0.03549 0.01166 0.01567 0.01684 AFIX 43 H10 2 0.673660 0.928510 0.731769 11.00000 -1.20000 AFIX 0 C11 1 0.739627 0.849826 0.641556 11.00000 0.02132 0.02233 = 0.02810 0.00965 0.00917 0.00844 AFIX 43 H11 2 0.688068 0.840958 0.573411 11.00000 -1.20000 AFIX 0 C12 1 0.823407 0.810570 0.646860 11.00000 0.02514 0.01234 = 0.02248 0.00448 0.01129 0.00614 AFIX 43 H12 2 0.828753 0.775060 0.581994 11.00000 -1.20000 AFIX 0 C13 1 1.123395 1.009924 0.834447 11.00000 0.02361 0.01317 = 0.02111 0.00548 0.00823 0.00748 AFIX 13 H13 2 1.115750 1.015669 0.899414 11.00000 -1.20000 AFIX 0 C14 1 1.239273 1.077583 0.875726 11.00000 0.02497 0.01409 = 0.04146 0.01129 0.00674 0.00519 AFIX 137 H14A 2 1.289482 1.049577 0.914086 11.00000 -1.50000 H14B 2 1.255379 1.153672 0.926802 11.00000 -1.50000 H14C 2 1.247982 1.073303 0.813014 11.00000 -1.50000 AFIX 0 C15 1 1.043758 1.052995 0.775875 11.00000 0.02693 0.01330 = 0.04428 0.01466 0.00965 0.00783 AFIX 137 H15A 2 1.049834 1.047402 0.711556 11.00000 -1.50000 H15B 2 1.060863 1.129466 0.826732 11.00000 -1.50000 H15C 2 0.969373 1.009810 0.751676 11.00000 -1.50000 AFIX 0 C16 1 0.655255 0.392445 0.545982 11.00000 0.02315 0.02027 = 0.02336 0.01550 0.01642 0.01301 C17 1 0.552125 0.333750 0.521019 11.00000 0.03125 0.02186 = 0.03771 0.01330 0.02412 0.01108 AFIX 43 H17 2 0.520269 0.257302 0.471905 11.00000 -1.20000 AFIX 0 C18 1 0.495908 0.387431 0.568235 11.00000 0.03310 0.03052 = 0.04760 0.01739 0.03126 0.01318 AFIX 43 H18 2 0.425341 0.347489 0.550411 11.00000 -1.20000 AFIX 0 C19 1 0.541972 0.497764 0.640396 11.00000 0.04045 0.02712 = 0.04446 0.01978 0.03537 0.02112 AFIX 43 H19 2 0.503050 0.533736 0.672080 11.00000 -1.20000 AFIX 0 C20 1 0.644286 0.556419 0.666988 11.00000 0.03791 0.02417 = 0.03006 0.01413 0.02367 0.01788 AFIX 43 H20 2 0.676109 0.632601 0.717313 11.00000 -1.20000 AFIX 0 C21 1 0.700994 0.503808 0.619941 11.00000 0.02626 0.01969 = 0.02202 0.01077 0.01496 0.01153 AFIX 43 H21 2 0.771655 0.544432 0.638578 11.00000 -1.20000 AFIX 0 C22 1 0.625474 0.219327 0.345813 11.00000 0.01363 0.01958 = 0.02052 0.01049 0.00958 0.00491 C23 1 0.629654 0.117190 0.293091 11.00000 0.01944 0.02514 = 0.02153 0.00996 0.00780 0.01082 AFIX 43 H23 2 0.682258 0.095529 0.333725 11.00000 -1.20000 AFIX 0 C24 1 0.557806 0.046243 0.181577 11.00000 0.03148 0.02930 = 0.02845 0.00883 0.01538 0.01028 AFIX 43 H24 2 0.561974 -0.023221 0.146288 11.00000 -1.20000 AFIX 0 C25 1 0.480977 0.076105 0.122336 11.00000 0.02913 0.03079 = 0.02018 0.00842 0.00869 0.00281 AFIX 43 H25 2 0.431849 0.027687 0.046014 11.00000 -1.20000 AFIX 0 C26 1 0.475499 0.177030 0.174365 11.00000 0.01911 0.03942 = 0.02933 0.02254 0.00361 0.00797 AFIX 43 H26 2 0.421583 0.197575 0.133763 11.00000 -1.20000 AFIX 0 C27 1 0.547417 0.248384 0.284635 11.00000 0.02565 0.01826 = 0.02715 0.01028 0.00872 0.00774 AFIX 43 H27 2 0.543450 0.318141 0.319034 11.00000 -1.20000 AFIX 0 C28 1 0.844991 0.263921 0.645615 11.00000 0.02818 0.01321 = 0.02153 0.01248 0.01218 0.00617 AFIX 13 H28 2 0.911251 0.311417 0.654549 11.00000 -1.20000 AFIX 0 C29 1 0.864191 0.161898 0.643847 11.00000 0.03168 0.02271 = 0.02849 0.01628 0.01087 0.01145 AFIX 137 H29A 2 0.800601 0.114295 0.636093 11.00000 -1.50000 H29B 2 0.928638 0.182146 0.712894 11.00000 -1.50000 H29C 2 0.875743 0.123323 0.581410 11.00000 -1.50000 AFIX 0 C30 1 0.828069 0.328149 0.742011 11.00000 0.05074 0.02597 = 0.02505 0.01477 0.02178 0.01604 AFIX 137 H30A 2 0.815993 0.393297 0.740442 11.00000 -1.50000 H30B 2 0.892759 0.349969 0.811521 11.00000 -1.50000 H30C 2 0.764549 0.282573 0.736195 11.00000 -1.50000 AFIX 0 C31 1 0.764505 0.681534 0.310334 11.00000 0.02171 0.02290 = 0.02203 0.01467 0.01229 0.01192 C32 1 0.665660 0.679637 0.306918 11.00000 0.02007 0.03236 = 0.03083 0.02163 0.01309 0.01312 AFIX 43 H32 2 0.610422 0.611795 0.276037 11.00000 -1.20000 AFIX 0 C33 1 0.646405 0.775597 0.348043 11.00000 0.03425 0.04169 = 0.03786 0.02304 0.02249 0.02685 AFIX 43 H33 2 0.577863 0.773067 0.344034 11.00000 -1.20000 AFIX 0 C34 1 0.727115 0.875186 0.394987 11.00000 0.04110 0.02634 = 0.03663 0.01851 0.02452 0.02364 AFIX 43 H34 2 0.714189 0.940979 0.423493 11.00000 -1.20000 AFIX 0 C35 1 0.826099 0.878199 0.400063 11.00000 0.03644 0.02120 = 0.02847 0.01206 0.01394 0.01185 AFIX 43 H35 2 0.881493 0.946365 0.432257 11.00000 -1.20000 AFIX 0 C36 1 0.845589 0.782296 0.358453 11.00000 0.02342 0.01855 = 0.01803 0.01081 0.00829 0.01048 AFIX 43 H36 2 0.914295 0.785255 0.362740 11.00000 -1.20000 AFIX 0 C37 1 0.819339 0.563141 0.148710 11.00000 0.02327 0.01532 = 0.01511 0.00970 0.00725 0.00923 C38 1 0.806222 0.641270 0.116311 11.00000 0.03310 0.01814 = 0.02389 0.01217 0.01459 0.01249 AFIX 43 H38 2 0.786548 0.698483 0.154021 11.00000 -1.20000 AFIX 0 C39 1 0.821718 0.636152 0.029130 11.00000 0.04108 0.02179 = 0.02936 0.01717 0.01972 0.01490 AFIX 43 H39 2 0.811497 0.689605 0.007518 11.00000 -1.20000 AFIX 0 C40 1 0.851377 0.555709 -0.026111 11.00000 0.04673 0.02376 = 0.02166 0.01330 0.01940 0.01376 AFIX 43 H40 2 0.861993 0.553127 -0.085382 11.00000 -1.20000 AFIX 0 C41 1 0.865679 0.477855 0.006109 11.00000 0.05551 0.02730 = 0.02737 0.01518 0.02467 0.02609 AFIX 43 H41 2 0.887177 0.422134 -0.031034 11.00000 -1.20000 AFIX 0 C42 1 0.849124 0.480197 0.091344 11.00000 0.04132 0.01634 = 0.02124 0.01026 0.01446 0.01464 AFIX 43 H42 2 0.857928 0.425433 0.111262 11.00000 -1.20000 AFIX 0 C43 1 0.576073 0.426940 0.074720 11.00000 0.02351 0.03507 = 0.02944 0.02268 -0.00128 0.00407 AFIX 13 H43 2 0.586459 0.491177 0.062884 11.00000 -1.20000 AFIX 0 C44 1 0.572281 0.332146 -0.018917 11.00000 0.04231 0.09752 = 0.03460 -0.01224 -0.00433 0.01301 AFIX 137 H44A 2 0.637457 0.353184 -0.024945 11.00000 -1.50000 H44B 2 0.507294 0.310906 -0.087956 11.00000 -1.50000 H44C 2 0.569618 0.270534 -0.004910 11.00000 -1.50000 AFIX 0 C45 1 0.469173 0.401175 0.076346 11.00000 0.02433 0.04816 = 0.04798 0.02821 0.00052 -0.00064 AFIX 137 H45A 2 0.461691 0.344016 0.096501 11.00000 -1.50000 H45B 2 0.408382 0.375936 0.003005 11.00000 -1.50000 H45C 2 0.468652 0.466991 0.130577 11.00000 -1.50000 AFIX 0 N1 3 1.100999 0.894099 0.761064 11.00000 0.02264 0.00948 = 0.01959 0.00558 0.01201 0.00652 AFIX 43 H1 2 1.133558 0.880842 0.720795 11.00000 -1.20000 AFIX 0 N2 3 0.752695 0.232971 0.538520 11.00000 0.01943 0.00898 = 0.01609 0.00504 0.00595 0.00439 AFIX 43 H2A 2 0.706248 0.165280 0.498421 11.00000 -1.20000 AFIX 0 N3 3 0.666993 0.456167 0.181844 11.00000 0.01782 0.02562 = 0.03031 0.02137 0.00592 0.00491 AFIX 43 H3A 2 0.655514 0.416753 0.211864 11.00000 -1.20000 AFIX 0 P4 5 0.500000 1.000000 0.500000 10.50000 0.02588 0.02414 = 0.05529 0.02569 0.02611 0.01542 F1 4 0.558917 1.022816 0.437015 11.00000 0.08194 0.06076 = 0.08403 0.02770 0.06191 -0.00230 PART 1 F2 4 0.605651 1.053766 0.612519 21.00000 0.03536 0.17903 = 0.05734 0.04712 -0.00405 -0.01302 F3 4 0.510307 0.888082 0.473739 21.00000 0.23118 0.05559 = 0.14455 0.06927 0.13625 0.09647 PART 2 F4 4 0.595433 0.967626 0.549706 -21.00000 0.07318 0.14724 = 0.17305 0.11555 0.05678 0.08137 F5 4 0.432131 0.879359 0.401884 -21.00000 0.11614 0.03115 = 0.08022 0.00096 0.06677 -0.01929 PART 0 P1 5 1.018991 0.786568 0.748480 11.00000 0.01739 0.00968 = 0.01562 0.00504 0.00773 0.00596 P2 5 0.729832 0.317216 0.487664 11.00000 0.01701 0.01264 = 0.01757 0.00762 0.01005 0.00674 P3 5 0.789193 0.554750 0.253542 11.00000 0.01863 0.01360 = 0.01808 0.00929 0.00605 0.00712 CO1 6 0.995754 0.636905 0.613735 11.00000 0.01458 0.00988 = 0.01432 0.00563 0.00715 0.00549 CO2 6 0.867318 0.411291 0.491821 11.00000 0.01524 0.01052 = 0.01482 0.00640 0.00839 0.00595 CO3 6 0.903483 0.525423 0.374233 11.00000 0.01513 0.01070 = 0.01496 0.00668 0.00673 0.00582 SE1 7 1.030235 0.701460 0.503630 11.00000 0.01519 0.00977 = 0.01420 0.00584 0.00706 0.00539 SE2 7 0.819170 0.338813 0.304738 11.00000 0.01380 0.00982 = 0.01323 0.00485 0.00594 0.00457 SE3 7 0.812126 0.552792 0.477141 11.00000 0.01423 0.01155 = 0.01656 0.00713 0.00761 0.00643 SE4 7 1.029355 0.480273 0.317374 11.00000 0.01724 0.01028 = 0.01447 0.00564 0.00856 0.00513 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM twin4a in P-1 REM R1 = 0.0410 for 8381 Fo > 4sig(Fo) and 0.0713 for all 12050 data REM 581 parameters refined using 0 restraints END WGHT 0.0386 0.0000 REM Highest difference peak 0.702, deepest hole -0.793, 1-sigma level 0.142 Q1 1 0.8585 0.4776 0.2616 11.00000 0.05 0.70 Q2 1 0.6807 0.1830 0.5364 11.00000 0.05 0.68 Q3 1 0.8848 0.5463 0.5573 11.00000 0.05 0.66 Q4 1 0.9550 0.4185 0.6926 11.00000 0.05 0.63 Q5 1 0.8888 0.4318 0.3680 11.00000 0.05 0.63 Q6 1 0.7620 0.5903 0.3995 11.00000 0.05 0.62 Q7 1 0.8409 0.5338 0.3146 11.00000 0.05 0.61 Q8 1 0.9596 0.4347 0.3186 11.00000 0.05 0.59 Q9 1 0.7877 0.2528 0.3090 11.00000 0.05 0.59 Q10 1 0.9225 0.5911 0.5304 11.00000 0.05 0.58 Q11 1 0.8984 0.3694 0.2214 11.00000 0.05 0.58 Q12 1 1.0021 0.6793 0.3983 11.00000 0.05 0.57 Q13 1 0.9017 0.3755 0.3941 11.00000 0.05 0.57 Q14 1 0.8949 0.6350 0.5887 11.00000 0.05 0.56 Q15 1 1.0761 0.4366 0.3808 11.00000 0.05 0.55 Q16 1 0.9446 0.8138 0.7278 11.00000 0.05 0.55 Q17 1 0.8020 0.7624 0.6402 11.00000 0.05 0.55 Q18 1 1.3763 1.1939 0.9108 11.00000 0.05 0.55 Q19 1 0.6993 0.2633 0.2425 11.00000 0.05 0.54 Q20 1 0.6389 0.1209 0.1799 11.00000 0.05 0.54 ; _shelx_res_checksum 63254 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 1.0890(3) 0.7969(3) 0.8841(3) 0.0145(8) Uani 1 1 d . . . . . C2 C 1.0328(3) 0.7546(3) 0.9264(3) 0.0200(8) Uani 1 1 d . . . . . H2 H 0.956 0.7182 0.8841 0.024 Uiso 1 1 calc R U . . . C3 C 1.0893(3) 0.7657(3) 1.0305(3) 0.0254(9) Uani 1 1 d . . . . . H3 H 1.0503 0.739 1.0598 0.03 Uiso 1 1 calc R U . . . C4 C 1.2007(3) 0.8146(3) 1.0915(3) 0.0250(9) Uani 1 1 d . . . . . H4 H 1.2382 0.8226 1.163 0.03 Uiso 1 1 calc R U . . . C5 C 1.2577(3) 0.8520(3) 1.0487(3) 0.0235(9) Uani 1 1 d . . . . . H5 H 1.335 0.8825 1.0889 0.028 Uiso 1 1 calc R U . . . C6 C 1.2016(3) 0.8449(3) 0.9459(3) 0.0194(8) Uani 1 1 d . . . . . H6 H 1.2411 0.8733 0.9179 0.023 Uiso 1 1 calc R U . . . C7 C 0.8998(3) 0.8223(3) 0.7456(3) 0.0160(8) Uani 1 1 d . . . . . C8 C 0.8918(3) 0.8772(3) 0.8398(3) 0.0234(9) Uani 1 1 d . . . . . H8 H 0.945 0.8893 0.9088 0.028 Uiso 1 1 calc R U . . . C9 C 0.8068(3) 0.9146(3) 0.8340(4) 0.0311(10) Uani 1 1 d . . . . . H9 H 0.8005 0.9492 0.8985 0.037 Uiso 1 1 calc R U . . . C10 C 0.7311(3) 0.9017(3) 0.7352(3) 0.0291(10) Uani 1 1 d . . . . . H10 H 0.6737 0.9285 0.7318 0.035 Uiso 1 1 calc R U . . . C11 C 0.7396(3) 0.8498(3) 0.6416(3) 0.0260(9) Uani 1 1 d . . . . . H11 H 0.6881 0.841 0.5734 0.031 Uiso 1 1 calc R U . . . C12 C 0.8234(3) 0.8106(3) 0.6469(3) 0.0217(9) Uani 1 1 d . . . . . H12 H 0.8288 0.7751 0.582 0.026 Uiso 1 1 calc R U . . . C13 C 1.1234(3) 1.0099(3) 0.8344(3) 0.0213(9) Uani 1 1 d . . . . . H13 H 1.1158 1.0157 0.8994 0.026 Uiso 1 1 calc R U . . . C14 C 1.2393(3) 1.0776(3) 0.8757(4) 0.0315(10) Uani 1 1 d . . . . . H14A H 1.2895 1.0496 0.9141 0.047 Uiso 1 1 calc R U . . . H14B H 1.2554 1.1537 0.9268 0.047 Uiso 1 1 calc R U . . . H14C H 1.248 1.0733 0.813 0.047 Uiso 1 1 calc R U . . . C15 C 1.0438(3) 1.0530(3) 0.7759(4) 0.0308(10) Uani 1 1 d . . . . . H15A H 1.0498 1.0474 0.7116 0.046 Uiso 1 1 calc R U . . . H15B H 1.0609 1.1295 0.8267 0.046 Uiso 1 1 calc R U . . . H15C H 0.9694 1.0098 0.7517 0.046 Uiso 1 1 calc R U . . . C16 C 0.6553(3) 0.3924(3) 0.5460(3) 0.0179(8) Uani 1 1 d . . . . . C17 C 0.5521(3) 0.3338(3) 0.5210(3) 0.0279(10) Uani 1 1 d . . . . . H17 H 0.5203 0.2573 0.4719 0.033 Uiso 1 1 calc R U . . . C18 C 0.4959(3) 0.3874(3) 0.5682(4) 0.0333(11) Uani 1 1 d . . . . . H18 H 0.4253 0.3475 0.5504 0.04 Uiso 1 1 calc R U . . . C19 C 0.5420(3) 0.4978(3) 0.6404(4) 0.0299(10) Uani 1 1 d . . . . . H19 H 0.5031 0.5337 0.6721 0.036 Uiso 1 1 calc R U . . . C20 C 0.6443(3) 0.5564(3) 0.6670(3) 0.0269(10) Uani 1 1 d . . . . . H20 H 0.6761 0.6326 0.7173 0.032 Uiso 1 1 calc R U . . . C21 C 0.7010(3) 0.5038(3) 0.6199(3) 0.0209(8) Uani 1 1 d . . . . . H21 H 0.7717 0.5444 0.6386 0.025 Uiso 1 1 calc R U . . . C22 C 0.6255(3) 0.2193(3) 0.3458(3) 0.0174(8) Uani 1 1 d . . . . . C23 C 0.6297(3) 0.1172(3) 0.2931(3) 0.0230(9) Uani 1 1 d . . . . . H23 H 0.6823 0.0955 0.3337 0.028 Uiso 1 1 calc R U . . . C24 C 0.5578(3) 0.0462(4) 0.1816(3) 0.0316(10) Uani 1 1 d . . . . . H24 H 0.562 -0.0232 0.1463 0.038 Uiso 1 1 calc R U . . . C25 C 0.4810(3) 0.0761(3) 0.1223(3) 0.0306(10) Uani 1 1 d . . . . . H25 H 0.4318 0.0277 0.046 0.037 Uiso 1 1 calc R U . . . C26 C 0.4755(3) 0.1770(4) 0.1744(3) 0.0306(10) Uani 1 1 d . . . . . H26 H 0.4216 0.1976 0.1338 0.037 Uiso 1 1 calc R U . . . C27 C 0.5474(3) 0.2484(3) 0.2846(3) 0.0256(9) Uani 1 1 d . . . . . H27 H 0.5434 0.3181 0.319 0.031 Uiso 1 1 calc R U . . . C28 C 0.8450(3) 0.2639(3) 0.6456(3) 0.0197(8) Uani 1 1 d . . . . . H28 H 0.9113 0.3114 0.6545 0.024 Uiso 1 1 calc R U . . . C29 C 0.8642(3) 0.1619(3) 0.6438(3) 0.0274(10) Uani 1 1 d . . . . . H29A H 0.8006 0.1143 0.6361 0.041 Uiso 1 1 calc R U . . . H29B H 0.9286 0.1821 0.7129 0.041 Uiso 1 1 calc R U . . . H29C H 0.8757 0.1233 0.5814 0.041 Uiso 1 1 calc R U . . . C30 C 0.8281(4) 0.3281(3) 0.7420(3) 0.0316(10) Uani 1 1 d . . . . . H30A H 0.816 0.3933 0.7404 0.047 Uiso 1 1 calc R U . . . H30B H 0.8928 0.35 0.8115 0.047 Uiso 1 1 calc R U . . . H30C H 0.7645 0.2826 0.7362 0.047 Uiso 1 1 calc R U . . . C31 C 0.7645(3) 0.6815(3) 0.3103(3) 0.0197(8) Uani 1 1 d . . . . . C32 C 0.6657(3) 0.6796(3) 0.3069(3) 0.0247(9) Uani 1 1 d . . . . . H32 H 0.6104 0.6118 0.276 0.03 Uiso 1 1 calc R U . . . C33 C 0.6464(3) 0.7756(4) 0.3480(4) 0.0330(11) Uani 1 1 d . . . . . H33 H 0.5779 0.7731 0.344 0.04 Uiso 1 1 calc R U . . . C34 C 0.7271(3) 0.8752(3) 0.3950(4) 0.0299(10) Uani 1 1 d . . . . . H34 H 0.7142 0.941 0.4235 0.036 Uiso 1 1 calc R U . . . C35 C 0.8261(3) 0.8782(3) 0.4001(3) 0.0293(10) Uani 1 1 d . . . . . H35 H 0.8815 0.9464 0.4323 0.035 Uiso 1 1 calc R U . . . C36 C 0.8456(3) 0.7823(3) 0.3585(3) 0.0196(8) Uani 1 1 d . . . . . H36 H 0.9143 0.7853 0.3627 0.024 Uiso 1 1 calc R U . . . C37 C 0.8193(3) 0.5631(3) 0.1487(3) 0.0175(8) Uani 1 1 d . . . . . C38 C 0.8062(3) 0.6413(3) 0.1163(3) 0.0237(9) Uani 1 1 d . . . . . H38 H 0.7865 0.6985 0.154 0.028 Uiso 1 1 calc R U . . . C39 C 0.8217(3) 0.6362(3) 0.0291(3) 0.0276(10) Uani 1 1 d . . . . . H39 H 0.8115 0.6896 0.0075 0.033 Uiso 1 1 calc R U . . . C40 C 0.8514(3) 0.5557(3) -0.0261(3) 0.0288(10) Uani 1 1 d . . . . . H40 H 0.862 0.5531 -0.0854 0.035 Uiso 1 1 calc R U . . . C41 C 0.8657(4) 0.4779(3) 0.0061(3) 0.0329(11) Uani 1 1 d . . . . . H41 H 0.8872 0.4221 -0.031 0.039 Uiso 1 1 calc R U . . . C42 C 0.8491(3) 0.4802(3) 0.0913(3) 0.0256(9) Uani 1 1 d . . . . . H42 H 0.8579 0.4254 0.1113 0.031 Uiso 1 1 calc R U . . . C43 C 0.5761(3) 0.4269(4) 0.0747(3) 0.0330(11) Uani 1 1 d . . . . . H43 H 0.5865 0.4912 0.0629 0.04 Uiso 1 1 calc R U . . . C44 C 0.5723(4) 0.3321(5) -0.0189(4) 0.085(2) Uani 1 1 d . . . . . H44A H 0.6375 0.3532 -0.0249 0.128 Uiso 1 1 calc R U . . . H44B H 0.5073 0.3109 -0.088 0.128 Uiso 1 1 calc R U . . . H44C H 0.5696 0.2705 -0.0049 0.128 Uiso 1 1 calc R U . . . C45 C 0.4692(3) 0.4012(4) 0.0763(4) 0.0468(13) Uani 1 1 d . . . . . H45A H 0.4617 0.344 0.0965 0.07 Uiso 1 1 calc R U . . . H45B H 0.4084 0.3759 0.003 0.07 Uiso 1 1 calc R U . . . H45C H 0.4687 0.467 0.1306 0.07 Uiso 1 1 calc R U . . . N1 N 1.1010(2) 0.8941(2) 0.7611(2) 0.0171(7) Uani 1 1 d . . . . . H1 H 1.1336 0.8808 0.7208 0.021 Uiso 1 1 calc R U . . . N2 N 0.7527(2) 0.2330(2) 0.5385(2) 0.0164(7) Uani 1 1 d . . . . . H2A H 0.7062 0.1653 0.4984 0.02 Uiso 1 1 calc R U . . . N3 N 0.6670(2) 0.4562(3) 0.1818(3) 0.0243(8) Uani 1 1 d . . . . . H3A H 0.6555 0.4168 0.2119 0.029 Uiso 1 1 calc R U . . . P4 P 0.5 1 0.5 0.0296(4) Uani 1 2 d S . P . . F1 F 0.5589(3) 1.0228(3) 0.4370(3) 0.0747(11) Uani 1 1 d . . . . . F2 F 0.6057(8) 1.054(2) 0.6125(9) 0.112(12) Uani 0.48(3) 1 d . . P A 1 F3 F 0.510(3) 0.8881(13) 0.474(2) 0.114(12) Uani 0.48(3) 1 d . . P A 1 F4 F 0.5954(12) 0.968(2) 0.550(2) 0.113(9) Uani 0.52(3) 1 d . . P A 2 F5 F 0.4321(16) 0.8794(8) 0.4019(13) 0.085(8) Uani 0.52(3) 1 d . . P A 2 P1 P 1.01899(7) 0.78657(7) 0.74848(8) 0.0146(2) Uani 1 1 d . . . . . P2 P 0.72983(7) 0.31722(7) 0.48766(8) 0.0149(2) Uani 1 1 d . . . . . P3 P 0.78919(8) 0.55475(8) 0.25354(8) 0.0171(2) Uani 1 1 d . . . . . Co1 Co 0.99575(4) 0.63691(4) 0.61373(4) 0.01287(11) Uani 1 1 d . . . . . Co2 Co 0.86732(4) 0.41129(4) 0.49182(4) 0.01291(11) Uani 1 1 d . . . . . Co3 Co 0.90348(4) 0.52542(4) 0.37423(4) 0.01353(11) Uani 1 1 d . . . . . Se1 Se 1.03023(3) 0.70146(3) 0.50363(3) 0.01300(9) Uani 1 1 d . . . . . Se2 Se 0.81917(3) 0.33881(3) 0.30474(3) 0.01280(8) Uani 1 1 d . . . . . Se3 Se 0.81213(3) 0.55279(3) 0.47714(3) 0.01375(9) Uani 1 1 d . . . . . Se4 Se 1.02936(3) 0.48027(3) 0.31737(3) 0.01385(9) 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 0.0225(19) 0.0086(17) 0.0158(19) 0.0057(15) 0.0105(16) 0.0110(15) C2 0.027(2) 0.0141(19) 0.020(2) 0.0080(17) 0.0124(17) 0.0089(16) C3 0.041(3) 0.015(2) 0.027(2) 0.0128(18) 0.020(2) 0.0109(18) C4 0.039(2) 0.018(2) 0.016(2) 0.0096(17) 0.0086(19) 0.0130(18) C5 0.024(2) 0.020(2) 0.021(2) 0.0095(18) 0.0062(17) 0.0106(17) C6 0.025(2) 0.0148(19) 0.019(2) 0.0080(17) 0.0108(17) 0.0088(16) C7 0.0156(18) 0.0109(18) 0.021(2) 0.0063(16) 0.0092(16) 0.0063(15) C8 0.028(2) 0.019(2) 0.027(2) 0.0103(18) 0.0163(18) 0.0142(18) C9 0.038(3) 0.033(3) 0.028(2) 0.009(2) 0.024(2) 0.023(2) C10 0.025(2) 0.027(2) 0.035(3) 0.012(2) 0.016(2) 0.0168(19) C11 0.021(2) 0.022(2) 0.028(2) 0.0097(19) 0.0092(18) 0.0084(17) C12 0.025(2) 0.0123(19) 0.022(2) 0.0045(17) 0.0113(17) 0.0061(16) C13 0.024(2) 0.0132(19) 0.021(2) 0.0055(17) 0.0082(17) 0.0075(16) C14 0.025(2) 0.014(2) 0.041(3) 0.011(2) 0.007(2) 0.0052(17) C15 0.027(2) 0.013(2) 0.044(3) 0.015(2) 0.010(2) 0.0078(17) C16 0.023(2) 0.020(2) 0.023(2) 0.0155(18) 0.0164(17) 0.0130(17) C17 0.031(2) 0.022(2) 0.038(3) 0.013(2) 0.024(2) 0.0111(19) C18 0.033(2) 0.031(3) 0.048(3) 0.017(2) 0.031(2) 0.013(2) C19 0.040(3) 0.027(2) 0.044(3) 0.020(2) 0.035(2) 0.021(2) C20 0.038(2) 0.024(2) 0.030(2) 0.014(2) 0.024(2) 0.018(2) C21 0.026(2) 0.020(2) 0.022(2) 0.0108(18) 0.0150(18) 0.0115(17) C22 0.0136(18) 0.020(2) 0.021(2) 0.0105(17) 0.0096(16) 0.0049(15) C23 0.019(2) 0.025(2) 0.022(2) 0.0100(18) 0.0078(17) 0.0108(17) C24 0.031(2) 0.029(2) 0.028(2) 0.009(2) 0.015(2) 0.010(2) C25 0.029(2) 0.031(2) 0.020(2) 0.008(2) 0.0087(19) 0.0028(19) C26 0.019(2) 0.039(3) 0.029(2) 0.023(2) 0.0036(18) 0.0080(19) C27 0.026(2) 0.018(2) 0.027(2) 0.0103(19) 0.0087(19) 0.0077(17) C28 0.028(2) 0.0132(19) 0.022(2) 0.0125(17) 0.0122(17) 0.0062(16) C29 0.032(2) 0.023(2) 0.028(2) 0.0163(19) 0.0109(19) 0.0114(19) C30 0.051(3) 0.026(2) 0.025(2) 0.015(2) 0.022(2) 0.016(2) C31 0.022(2) 0.023(2) 0.022(2) 0.0147(18) 0.0123(17) 0.0119(17) C32 0.020(2) 0.032(2) 0.031(2) 0.022(2) 0.0131(18) 0.0131(18) C33 0.034(2) 0.042(3) 0.038(3) 0.023(2) 0.022(2) 0.027(2) C34 0.041(3) 0.026(2) 0.037(3) 0.019(2) 0.025(2) 0.024(2) C35 0.036(2) 0.021(2) 0.028(2) 0.0121(19) 0.014(2) 0.0118(19) C36 0.023(2) 0.019(2) 0.018(2) 0.0108(17) 0.0083(17) 0.0105(17) C37 0.023(2) 0.0153(19) 0.0151(19) 0.0097(16) 0.0073(16) 0.0092(16) C38 0.033(2) 0.018(2) 0.024(2) 0.0122(18) 0.0146(19) 0.0125(18) C39 0.041(3) 0.022(2) 0.029(2) 0.017(2) 0.020(2) 0.0149(19) C40 0.047(3) 0.024(2) 0.022(2) 0.0133(19) 0.019(2) 0.014(2) C41 0.056(3) 0.027(2) 0.027(2) 0.015(2) 0.025(2) 0.026(2) C42 0.041(3) 0.016(2) 0.021(2) 0.0103(18) 0.0145(19) 0.0146(19) C43 0.024(2) 0.035(3) 0.029(2) 0.023(2) -0.0013(19) 0.0041(19) C44 0.042(3) 0.098(5) 0.035(3) -0.012(3) -0.004(3) 0.013(3) C45 0.024(2) 0.048(3) 0.048(3) 0.028(3) 0.001(2) -0.001(2) N1 0.0226(17) 0.0095(15) 0.0196(17) 0.0056(13) 0.0120(14) 0.0065(13) N2 0.0194(16) 0.0090(15) 0.0161(16) 0.0050(13) 0.0060(13) 0.0044(13) N3 0.0178(17) 0.0256(19) 0.0303(19) 0.0214(16) 0.0059(15) 0.0049(14) P4 0.0259(8) 0.0241(8) 0.0553(11) 0.0257(8) 0.0261(8) 0.0154(7) F1 0.082(2) 0.061(2) 0.084(2) 0.0277(19) 0.062(2) -0.0023(18) F2 0.035(5) 0.18(3) 0.057(8) 0.047(12) -0.004(4) -0.013(9) F3 0.23(3) 0.056(10) 0.14(2) 0.069(13) 0.14(2) 0.096(16) F4 0.073(9) 0.15(2) 0.17(2) 0.116(18) 0.057(12) 0.081(12) F5 0.116(13) 0.031(6) 0.080(11) 0.001(5) 0.067(10) -0.019(6) P1 0.0174(5) 0.0097(5) 0.0156(5) 0.0050(4) 0.0077(4) 0.0060(4) P2 0.0170(5) 0.0126(5) 0.0176(5) 0.0076(4) 0.0100(4) 0.0067(4) P3 0.0186(5) 0.0136(5) 0.0181(5) 0.0093(4) 0.0060(4) 0.0071(4) Co1 0.0146(2) 0.0099(2) 0.0143(3) 0.0056(2) 0.0072(2) 0.0055(2) Co2 0.0152(2) 0.0105(2) 0.0148(3) 0.0064(2) 0.0084(2) 0.0060(2) Co3 0.0151(2) 0.0107(2) 0.0150(3) 0.0067(2) 0.0067(2) 0.0058(2) Se1 0.01519(18) 0.00977(18) 0.01420(18) 0.00584(15) 0.00706(15) 0.00539(14) Se2 0.01380(17) 0.00982(18) 0.01323(18) 0.00485(15) 0.00594(15) 0.00457(14) Se3 0.01423(18) 0.01155(18) 0.01656(19) 0.00713(15) 0.00761(15) 0.00643(14) Se4 0.01724(18) 0.01028(18) 0.01447(18) 0.00564(15) 0.00856(15) 0.00513(15) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' 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 C6 C1 C2 118.4(3) . . ? C6 C1 P1 119.5(3) . . ? C2 C1 P1 122.0(3) . . ? C3 C2 C1 120.0(4) . . ? C3 C2 H2 120 . . ? C1 C2 H2 120 . . ? C4 C3 C2 121.0(4) . . ? C4 C3 H3 119.5 . . ? C2 C3 H3 119.5 . . ? C3 C4 C5 119.7(4) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? C4 C5 C6 119.9(4) . . ? C4 C5 H5 120.1 . . ? C6 C5 H5 120.1 . . ? C1 C6 C5 120.9(4) . . ? C1 C6 H6 119.5 . . ? C5 C6 H6 119.5 . . ? C8 C7 C12 118.2(3) . . ? C8 C7 P1 123.4(3) . . ? C12 C7 P1 117.4(3) . . ? C9 C8 C7 120.6(4) . . ? C9 C8 H8 119.7 . . ? C7 C8 H8 119.7 . . ? C10 C9 C8 120.4(4) . . ? C10 C9 H9 119.8 . . ? C8 C9 H9 119.8 . . ? C11 C10 C9 119.6(4) . . ? C11 C10 H10 120.2 . . ? C9 C10 H10 120.2 . . ? C10 C11 C12 120.0(4) . . ? C10 C11 H11 120 . . ? C12 C11 H11 120 . . ? C11 C12 C7 121.1(4) . . ? C11 C12 H12 119.4 . . ? C7 C12 H12 119.4 . . ? N1 C13 C14 109.2(3) . . ? N1 C13 C15 111.7(3) . . ? C14 C13 C15 110.5(3) . . ? N1 C13 H13 108.4 . . ? C14 C13 H13 108.4 . . ? C15 C13 H13 108.4 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C21 C16 C17 118.9(3) . . ? C21 C16 P2 122.5(3) . . ? C17 C16 P2 118.5(3) . . ? C18 C17 C16 119.9(4) . . ? C18 C17 H17 120 . . ? C16 C17 H17 120 . . ? C19 C18 C17 120.4(4) . . ? C19 C18 H18 119.8 . . ? C17 C18 H18 119.8 . . ? C18 C19 C20 120.3(4) . . ? C18 C19 H19 119.9 . . ? C20 C19 H19 119.9 . . ? C19 C20 C21 119.8(4) . . ? C19 C20 H20 120.1 . . ? C21 C20 H20 120.1 . . ? C16 C21 C20 120.7(4) . . ? C16 C21 H21 119.7 . . ? C20 C21 H21 119.7 . . ? C27 C22 C23 118.3(3) . . ? C27 C22 P2 121.2(3) . . ? C23 C22 P2 120.1(3) . . ? C22 C23 C24 120.7(4) . . ? C22 C23 H23 119.6 . . ? C24 C23 H23 119.6 . . ? C25 C24 C23 120.2(4) . . ? C25 C24 H24 119.9 . . ? C23 C24 H24 119.9 . . ? C24 C25 C26 119.4(4) . . ? C24 C25 H25 120.3 . . ? C26 C25 H25 120.3 . . ? C25 C26 C27 120.7(4) . . ? C25 C26 H26 119.7 . . ? C27 C26 H26 119.7 . . ? C26 C27 C22 120.6(4) . . ? C26 C27 H27 119.7 . . ? C22 C27 H27 119.7 . . ? N2 C28 C29 108.9(3) . . ? N2 C28 C30 112.3(3) . . ? C29 C28 C30 111.8(3) . . ? N2 C28 H28 107.9 . . ? C29 C28 H28 107.9 . . ? C30 C28 H28 107.9 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C36 118.7(4) . . ? C32 C31 P3 120.9(3) . . ? C36 C31 P3 120.4(3) . . ? C31 C32 C33 120.8(4) . . ? C31 C32 H32 119.6 . . ? C33 C32 H32 119.6 . . ? C34 C33 C32 120.1(4) . . ? C34 C33 H33 120 . . ? C32 C33 H33 120 . . ? C35 C34 C33 119.6(4) . . ? C35 C34 H34 120.2 . . ? C33 C34 H34 120.2 . . ? C34 C35 C36 120.5(4) . . ? C34 C35 H35 119.7 . . ? C36 C35 H35 119.7 . . ? C35 C36 C31 120.2(4) . . ? C35 C36 H36 119.9 . . ? C31 C36 H36 119.9 . . ? C38 C37 C42 118.1(3) . . ? C38 C37 P3 124.1(3) . . ? C42 C37 P3 117.6(3) . . ? C39 C38 C37 120.5(4) . . ? C39 C38 H38 119.8 . . ? C37 C38 H38 119.8 . . ? C40 C39 C38 121.3(4) . . ? C40 C39 H39 119.3 . . ? C38 C39 H39 119.3 . . ? C39 C40 C41 118.7(4) . . ? C39 C40 H40 120.6 . . ? C41 C40 H40 120.6 . . ? C42 C41 C40 121.0(4) . . ? C42 C41 H41 119.5 . . ? C40 C41 H41 119.5 . . ? C41 C42 C37 120.4(4) . . ? C41 C42 H42 119.8 . . ? C37 C42 H42 119.8 . . ? N3 C43 C44 111.7(4) . . ? N3 C43 C45 109.7(4) . . ? C44 C43 C45 110.4(4) . . ? N3 C43 H43 108.3 . . ? C44 C43 H43 108.3 . . ? C45 C43 H43 108.3 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C43 C45 H45A 109.5 . . ? C43 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C43 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C13 N1 P1 125.4(3) . . ? C13 N1 H1 117.3 . . ? P1 N1 H1 117.3 . . ? C28 N2 P2 124.7(2) . . ? C28 N2 H2A 117.7 . . ? P2 N2 H2A 117.7 . . ? C43 N3 P3 128.1(3) . . ? C43 N3 H3A 116 . . ? P3 N3 H3A 116 . . ? F4 P4 F4 180 . 2_676 ? F3 P4 F3 180 2_676 . ? F3 P4 F2 89.8(6) 2_676 . ? F3 P4 F2 90.2(6) . . ? F3 P4 F2 90.2(6) 2_676 2_676 ? F3 P4 F2 89.8(6) . 2_676 ? F2 P4 F2 180 . 2_676 ? F4 P4 F1 83.7(6) . . ? F4 P4 F1 96.3(6) 2_676 . ? F3 P4 F1 85.8(5) 2_676 . ? F3 P4 F1 94.2(5) . . ? F2 P4 F1 94.8(4) . . ? F2 P4 F1 85.2(4) 2_676 . ? F4 P4 F1 96.3(6) . 2_676 ? F4 P4 F1 83.7(6) 2_676 2_676 ? F3 P4 F1 94.2(5) 2_676 2_676 ? F3 P4 F1 85.8(5) . 2_676 ? F2 P4 F1 85.2(4) . 2_676 ? F2 P4 F1 94.8(4) 2_676 2_676 ? F1 P4 F1 180 . 2_676 ? F4 P4 F5 91.0(5) . . ? F4 P4 F5 89.0(5) 2_676 . ? F1 P4 F5 90.4(3) . . ? F1 P4 F5 89.6(3) 2_676 . ? F4 P4 F5 89.0(5) . 2_676 ? F4 P4 F5 91.0(5) 2_676 2_676 ? F1 P4 F5 89.6(3) . 2_676 ? F1 P4 F5 90.4(3) 2_676 2_676 ? F5 P4 F5 180 . 2_676 ? N1 P1 C1 103.39(16) . . ? N1 P1 C7 104.36(16) . . ? C1 P1 C7 103.87(16) . . ? N1 P1 Co1 110.58(11) . . ? C1 P1 Co1 113.82(11) . . ? C7 P1 Co1 119.26(12) . . ? N2 P2 C22 100.10(16) . . ? N2 P2 C16 107.55(16) . . ? C22 P2 C16 103.40(17) . . ? N2 P2 Co2 115.99(11) . . ? C22 P2 Co2 110.64(12) . . ? C16 P2 Co2 117.13(12) . . ? N3 P3 C37 104.69(17) . . ? N3 P3 C31 104.83(17) . . ? C37 P3 C31 101.77(17) . . ? N3 P3 Co3 110.43(12) . . ? C37 P3 Co3 118.39(12) . . ? C31 P3 Co3 115.33(12) . . ? P1 Co1 Se4 98.77(3) . 2_766 ? P1 Co1 Se3 109.68(3) . . ? Se4 Co1 Se3 90.50(2) 2_766 . ? P1 Co1 Se2 93.45(3) . 2_766 ? Se4 Co1 Se2 87.41(2) 2_766 2_766 ? Se3 Co1 Se2 156.82(3) . 2_766 ? P1 Co1 Se1 101.03(3) . . ? Se4 Co1 Se1 159.42(3) 2_766 . ? Se3 Co1 Se1 88.10(2) . . ? Se2 Co1 Se1 85.869(19) 2_766 . ? P1 Co1 Co2 139.95(3) . . ? Se4 Co1 Co2 52.309(16) 2_766 . ? Se3 Co1 Co2 52.606(16) . . ? Se2 Co1 Co2 109.82(2) 2_766 . ? Se1 Co1 Co2 112.42(2) . . ? P1 Co1 Co3 140.84(3) . . ? Se4 Co1 Co3 113.63(2) 2_766 . ? Se3 Co1 Co3 51.494(16) . . ? Se2 Co1 Co3 108.81(2) 2_766 . ? Se1 Co1 Co3 51.136(16) . . ? Co2 Co1 Co3 61.803(16) . . ? P1 Co1 Co3 128.15(3) . 2_766 ? Se4 Co1 Co3 51.150(16) 2_766 2_766 ? Se3 Co1 Co3 111.25(2) . 2_766 ? Se2 Co1 Co3 51.134(15) 2_766 2_766 ? Se1 Co1 Co3 110.71(2) . 2_766 ? Co2 Co1 Co3 59.232(16) . 2_766 ? Co3 Co1 Co3 90.285(19) . 2_766 ? P1 Co1 Co2 130.10(3) . 2_766 ? Se4 Co1 Co2 110.98(2) 2_766 2_766 ? Se3 Co1 Co2 109.16(2) . 2_766 ? Se2 Co1 Co2 50.928(16) 2_766 2_766 ? Se1 Co1 Co2 50.735(15) . 2_766 ? Co2 Co1 Co2 89.117(18) . 2_766 ? Co3 Co1 Co2 58.137(16) . 2_766 ? Co3 Co1 Co2 60.139(16) 2_766 2_766 ? P2 Co2 Se4 97.08(3) . 2_766 ? P2 Co2 Se3 100.84(3) . . ? Se4 Co2 Se3 90.87(2) 2_766 . ? P2 Co2 Se1 99.24(3) . 2_766 ? Se4 Co2 Se1 90.14(2) 2_766 2_766 ? Se3 Co2 Se1 159.61(2) . 2_766 ? P2 Co2 Se2 103.56(3) . . ? Se4 Co2 Se2 159.35(2) 2_766 . ? Se3 Co2 Se2 85.99(2) . . ? Se1 Co2 Se2 85.92(2) 2_766 . ? P2 Co2 Co1 133.05(3) . . ? Se4 Co2 Co1 52.652(16) 2_766 . ? Se3 Co2 Co1 52.744(16) . . ? Se1 Co2 Co1 113.72(2) 2_766 . ? Se2 Co2 Co1 110.97(2) . . ? P2 Co2 Co3 131.68(3) . 2_766 ? Se4 Co2 Co3 52.530(16) 2_766 2_766 ? Se3 Co2 Co3 114.30(2) . 2_766 ? Se1 Co2 Co3 52.135(16) 2_766 2_766 ? Se2 Co2 Co3 110.70(2) . 2_766 ? Co1 Co2 Co3 62.178(17) . 2_766 ? P2 Co2 Co3 137.15(3) . . ? Se4 Co2 Co3 112.62(2) 2_766 . ? Se3 Co2 Co3 50.912(16) . . ? Se1 Co2 Co3 110.38(2) 2_766 . ? Se2 Co2 Co3 50.848(16) . . ? Co1 Co2 Co3 60.444(17) . . ? Co3 Co2 Co3 91.168(19) 2_766 . ? P2 Co2 Co1 136.02(3) . 2_766 ? Se4 Co2 Co1 112.24(2) 2_766 2_766 ? Se3 Co2 Co1 110.33(2) . 2_766 ? Se1 Co2 Co1 50.964(15) 2_766 2_766 ? Se2 Co2 Co1 50.774(15) . 2_766 ? Co1 Co2 Co1 90.883(18) . 2_766 ? Co3 Co2 Co1 60.188(17) 2_766 2_766 ? Co3 Co2 Co1 59.585(16) . 2_766 ? P3 Co3 Se1 101.13(3) . . ? P3 Co3 Se4 107.48(3) . . ? Se1 Co3 Se4 89.96(2) . . ? P3 Co3 Se2 102.14(3) . . ? Se1 Co3 Se2 156.31(3) . . ? Se4 Co3 Se2 87.24(2) . . ? P3 Co3 Se3 92.98(3) . . ? Se1 Co3 Se3 88.50(2) . . ? Se4 Co3 Se3 159.38(3) . . ? Se2 Co3 Se3 85.97(2) . . ? P3 Co3 Co2 140.30(3) . 2_766 ? Se1 Co3 Co2 52.469(16) . 2_766 ? Se4 Co3 Co2 51.968(16) . 2_766 ? Se2 Co3 Co2 109.18(2) . 2_766 ? Se3 Co3 Co2 112.63(2) . 2_766 ? P3 Co3 Co1 129.45(3) . . ? Se1 Co3 Co1 51.694(16) . . ? Se4 Co3 Co1 113.16(2) . . ? Se2 Co3 Co1 108.43(2) . . ? Se3 Co3 Co1 51.452(16) . . ? Co2 Co3 Co1 61.677(16) 2_766 . ? P3 Co3 Co1 140.25(3) . 2_766 ? Se1 Co3 Co1 110.49(2) . 2_766 ? Se4 Co3 Co1 50.939(15) . 2_766 ? Se2 Co3 Co1 51.123(15) . 2_766 ? Se3 Co3 Co1 110.85(2) . 2_766 ? Co2 Co3 Co1 58.591(16) 2_766 2_766 ? Co1 Co3 Co1 89.716(19) . 2_766 ? P3 Co3 Co2 130.42(3) . . ? Se1 Co3 Co2 108.96(2) . . ? Se4 Co3 Co2 110.91(2) . . ? Se2 Co3 Co2 50.993(16) . . ? Se3 Co3 Co2 50.743(15) . . ? Co2 Co3 Co2 88.832(18) 2_766 . ? Co1 Co3 Co2 57.753(16) . . ? Co1 Co3 Co2 60.277(16) 2_766 . ? Co3 Se1 Co2 75.40(2) . 2_766 ? Co3 Se1 Co1 77.17(2) . . ? Co2 Se1 Co1 78.300(19) 2_766 . ? Co1 Se2 Co3 77.74(2) 2_766 . ? Co1 Se2 Co2 78.30(2) 2_766 . ? Co3 Se2 Co2 78.16(2) . . ? Co2 Se3 Co1 74.65(2) . . ? Co2 Se3 Co3 78.35(2) . . ? Co1 Se3 Co3 77.05(2) . . ? Co2 Se4 Co1 75.04(2) 2_766 2_766 ? Co2 Se4 Co3 75.50(2) 2_766 . ? Co1 Se4 Co3 77.91(2) 2_766 . ? 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 C6 1.388(5) . ? C1 C2 1.398(5) . ? C1 P1 1.831(4) . ? C2 C3 1.390(5) . ? C2 H2 0.95 . ? C3 C4 1.374(5) . ? C3 H3 0.95 . ? C4 C5 1.377(5) . ? C4 H4 0.95 . ? C5 C6 1.398(5) . ? C5 H5 0.95 . ? C6 H6 0.95 . ? C7 C8 1.389(5) . ? C7 C12 1.391(5) . ? C7 P1 1.841(4) . ? C8 C9 1.386(5) . ? C8 H8 0.95 . ? C9 C10 1.383(6) . ? C9 H9 0.95 . ? C10 C11 1.379(6) . ? C10 H10 0.95 . ? C11 C12 1.386(5) . ? C11 H11 0.95 . ? C12 H12 0.95 . ? C13 N1 1.483(4) . ? C13 C14 1.514(5) . ? C13 C15 1.524(5) . ? C13 H13 1 . ? C14 H14A 0.98 . ? C14 H14B 0.98 . ? C14 H14C 0.98 . ? C15 H15A 0.98 . ? C15 H15B 0.98 . ? C15 H15C 0.98 . ? C16 C21 1.390(5) . ? C16 C17 1.396(5) . ? C16 P2 1.844(4) . ? C17 C18 1.394(5) . ? C17 H17 0.95 . ? C18 C19 1.374(6) . ? C18 H18 0.95 . ? C19 C20 1.377(5) . ? C19 H19 0.95 . ? C20 C21 1.392(5) . ? C20 H20 0.95 . ? C21 H21 0.95 . ? C22 C27 1.385(5) . ? C22 C23 1.387(5) . ? C22 P2 1.822(4) . ? C23 C24 1.389(5) . ? C23 H23 0.95 . ? C24 C25 1.369(6) . ? C24 H24 0.95 . ? C25 C26 1.379(6) . ? C25 H25 0.95 . ? C26 C27 1.378(5) . ? C26 H26 0.95 . ? C27 H27 0.95 . ? C28 N2 1.472(4) . ? C28 C29 1.516(5) . ? C28 C30 1.521(5) . ? C28 H28 1 . ? C29 H29A 0.98 . ? C29 H29B 0.98 . ? C29 H29C 0.98 . ? C30 H30A 0.98 . ? C30 H30B 0.98 . ? C30 H30C 0.98 . ? C31 C32 1.386(5) . ? C31 C36 1.397(5) . ? C31 P3 1.833(4) . ? C32 C33 1.388(6) . ? C32 H32 0.95 . ? C33 C34 1.387(6) . ? C33 H33 0.95 . ? C34 C35 1.377(6) . ? C34 H34 0.95 . ? C35 C36 1.390(5) . ? C35 H35 0.95 . ? C36 H36 0.95 . ? C37 C38 1.392(5) . ? C37 C42 1.405(5) . ? C37 P3 1.830(4) . ? C38 C39 1.391(5) . ? C38 H38 0.95 . ? C39 C40 1.368(5) . ? C39 H39 0.95 . ? C40 C41 1.389(5) . ? C40 H40 0.95 . ? C41 C42 1.382(5) . ? C41 H41 0.95 . ? C42 H42 0.95 . ? C43 N3 1.471(5) . ? C43 C44 1.503(7) . ? C43 C45 1.523(6) . ? C43 H43 1 . ? C44 H44A 0.98 . ? C44 H44B 0.98 . ? C44 H44C 0.98 . ? C45 H45A 0.98 . ? C45 H45B 0.98 . ? C45 H45C 0.98 . ? N1 P1 1.673(3) . ? N1 H1 0.88 . ? N2 P2 1.671(3) . ? N2 H2A 0.88 . ? N3 P3 1.668(3) . ? N3 H3A 0.88 . ? P4 F4 1.521(9) . ? P4 F4 1.522(9) 2_676 ? P4 F3 1.536(8) 2_676 ? P4 F3 1.536(8) . ? P4 F2 1.549(9) . ? P4 F2 1.549(9) 2_676 ? P4 F1 1.575(3) . ? P4 F1 1.575(3) 2_676 ? P4 F5 1.576(8) . ? P4 F5 1.576(8) 2_676 ? P1 Co1 2.1642(11) . ? P2 Co2 2.1591(10) . ? P3 Co3 2.1631(11) . ? Co1 Se4 2.3357(6) 2_766 ? Co1 Se3 2.3429(6) . ? Co1 Se2 2.3434(6) 2_766 ? Co1 Se1 2.3496(6) . ? Co1 Co2 2.8386(7) . ? Co1 Co3 2.9195(7) . ? Co1 Co3 2.9415(7) 2_766 ? Co1 Co2 2.9621(7) 2_766 ? Co2 Se4 2.3250(6) 2_766 ? Co2 Se3 2.3386(6) . ? Co2 Se1 2.3419(6) 2_766 ? Co2 Se2 2.3485(6) . ? Co2 Co3 2.8578(7) 2_766 ? Co2 Co3 2.9580(7) . ? Co2 Co1 2.9621(7) 2_766 ? Co3 Se1 2.3315(6) . ? Co3 Se4 2.3427(6) . ? Co3 Se2 2.3437(6) . ? Co3 Se3 2.3443(6) . ? Co3 Co2 2.8578(7) 2_766 ? Co3 Co1 2.9414(7) 2_766 ? Se1 Co2 2.3420(6) 2_766 ? Se2 Co1 2.3433(6) 2_766 ? Se4 Co2 2.3250(6) 2_766 ? Se4 Co1 2.3357(6) 2_766 ?