#------------------------------------------------------------------------------ #$Date: 2021-01-07 08:32:53 +0200 (Thu, 07 Jan 2021) $ #$Revision: 260793 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705268.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_7705268 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 'C90 H108 Co6 N6 P6 Se8' _chemical_formula_sum 'C90 H108 Co6 N6 P6 Se8' _chemical_formula_weight 2444.9 _chemical_name_systematic Co6Se8(Ph2PNHiPr)6 _space_group_IT_number 148 _space_group_name_Hall '-R 3' _space_group_name_H-M_alt 'R -3 :H' _symmetry_cell_setting trigonal _symmetry_Int_Tables_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary 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 2018-03-06T14:58:00-00:00 _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 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 21.5360(10) _cell_length_b 21.5360(10) _cell_length_c 17.0203(17) _cell_measurement_reflns_used 9916 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.56 _cell_measurement_theta_min 2.49 _cell_measurement_wavelength 0.71073 _cell_volume 6836.4(8) _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-2013/1 (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'APEX-II CCD' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _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 0.071808 _diffrn_orient_matrix_UB_12 0.035004 _diffrn_orient_matrix_UB_13 -0.003385 _diffrn_orient_matrix_UB_21 -0.007826 _diffrn_orient_matrix_UB_22 0.071428 _diffrn_orient_matrix_UB_23 0.02799 _diffrn_orient_matrix_UB_31 0.033287 _diffrn_orient_matrix_UB_32 0.001819 _diffrn_orient_matrix_UB_33 0.074352 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0859 _diffrn_reflns_av_unetI/netI 0.047 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 22311 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25 _diffrn_reflns_theta_max 28.386 _diffrn_reflns_theta_min 1.62 _diffrn_source 'sealed x-ray tube' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 4.415 _exptl_absorpt_correction_T_max 0.746 _exptl_absorpt_correction_T_min 0.622 _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 1.782 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 3642 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.668 _refine_diff_density_min -0.546 _refine_diff_density_rms 0.123 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 177 _refine_ls_number_reflns 3814 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.068 _refine_ls_R_factor_all 0.0577 _refine_ls_R_factor_gt 0.0294 _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^)+(0.0245P)^2^+13.1589P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0564 _refine_ls_wR_factor_ref 0.0675 _reflns_Friedel_coverage 0 _reflns_number_gt 2813 _reflns_number_total 3814 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02416c2.cif _cod_data_source_block shelx_CCDC1 _cod_depositor_comments 'Adding full bibliography for 7705267--7705273.cif.' _cod_original_cell_volume 6836.4(11) _cod_database_code 7705268 _shelx_estimated_absorpt_t_min 0.307 _shelx_estimated_absorpt_t_max 0.557 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL JK06 in R-3 black prism CELL 0.71073 21.5360 21.5360 17.0203 90.000 90.000 120.000 ZERR 3.00 0.0010 0.0010 0.0017 0.000 0.000 0.000 LATT 3 SYMM - Y, X - Y, Z SYMM - X + Y, - X, Z SFAC C H P CO SE N UNIT 270 324 18 18 24 18 MERG 2 OMIT -3.00 180.00 OMIT 1 4 6 OMIT 2 4 1 FMAP 2 PLAN 20 SIZE 0.150 0.180 0.350 ACTA 50.00 BOND $H BOND WPDB -2 L.S. 10 TEMP -173.00 WGHT 0.024500 13.158903 FVAR 0.03085 C14 1 -0.232780 0.130119 0.843597 11.00000 0.02801 0.03477 = 0.04963 0.00200 -0.00416 0.02028 AFIX 137 H14A 2 -0.246035 0.091189 0.805732 11.00000 -1.50000 H14B 2 -0.250935 0.161270 0.825469 11.00000 -1.50000 H14C 2 -0.253700 0.109872 0.894943 11.00000 -1.50000 AFIX 0 C10 1 0.112383 0.375328 0.848702 11.00000 0.03152 0.01618 = 0.04193 0.00234 0.01124 0.00939 AFIX 43 H10 2 0.145582 0.425378 0.848027 11.00000 -1.20000 AFIX 0 C4 1 -0.081730 0.061929 0.596539 11.00000 0.06948 0.04476 = 0.02295 -0.00515 -0.00721 0.03481 AFIX 43 H4 2 -0.088531 0.048061 0.542831 11.00000 -1.20000 AFIX 0 MOLE 1 SE1 5 0.000000 0.000000 0.838194 10.33333 0.01435 0.01435 = 0.01473 0.00000 0.00000 0.00718 SE2 5 -0.136734 -0.032553 0.943447 11.00000 0.01138 0.01339 = 0.01725 -0.00048 -0.00125 0.00617 CO1 4 -0.021122 0.067645 0.930196 11.00000 0.01252 0.01198 = 0.01502 0.00072 -0.00032 0.00632 P1 3 -0.047467 0.131388 0.856474 11.00000 0.01788 0.01583 = 0.01891 0.00291 0.00005 0.00956 C6 1 -0.003809 0.115380 0.706391 11.00000 0.03776 0.02835 = 0.02457 0.00397 -0.00009 0.02052 AFIX 43 H6 2 0.042984 0.137397 0.728372 11.00000 -1.20000 AFIX 0 N1 6 -0.124354 0.128431 0.881897 11.00000 0.01942 0.02182 = 0.03254 0.01090 0.00649 0.01160 AFIX 43 H1 2 -0.150949 0.096452 0.917466 11.00000 -1.20000 AFIX 0 C7 1 0.017626 0.227278 0.849765 11.00000 0.01863 0.01850 = 0.02674 0.00317 0.00215 0.01024 C8 1 0.052051 0.263702 0.917984 11.00000 0.02542 0.02310 = 0.02896 0.00407 0.00110 0.01449 AFIX 43 H8 2 0.043454 0.237774 0.965708 11.00000 -1.20000 AFIX 0 C1 1 -0.061962 0.104511 0.753079 11.00000 0.03311 0.01829 = 0.02095 0.00362 -0.00193 0.01554 C9 1 0.098596 0.336988 0.917726 11.00000 0.02507 0.02104 = 0.03390 -0.00023 0.00017 0.00868 AFIX 43 H9 2 0.121107 0.360965 0.965137 11.00000 -1.20000 AFIX 0 C5 1 -0.014054 0.094280 0.628532 11.00000 0.05461 0.04222 = 0.02478 0.00590 0.00602 0.03440 AFIX 43 H5 2 0.025691 0.102137 0.597108 11.00000 -1.20000 AFIX 0 C3 1 -0.139621 0.049568 0.642005 11.00000 0.04777 0.04073 = 0.03459 -0.00824 -0.01604 0.02170 AFIX 43 H3 2 -0.186394 0.026553 0.619909 11.00000 -1.20000 AFIX 0 C2 1 -0.129684 0.070694 0.720013 11.00000 0.02893 0.03216 = 0.02893 -0.00277 -0.00606 0.01351 AFIX 43 H2 2 -0.169890 0.061841 0.751186 11.00000 -1.20000 AFIX 0 C13 1 -0.151450 0.173677 0.850819 11.00000 0.02610 0.02590 = 0.03596 0.00425 0.00097 0.01811 AFIX 13 H13 2 -0.131124 0.189630 0.796946 11.00000 -1.20000 AFIX 0 C12 1 0.030486 0.267316 0.780369 11.00000 0.03005 0.02026 = 0.02747 0.00564 0.00323 0.01209 AFIX 43 H12 2 0.006785 0.244148 0.733084 11.00000 -1.20000 AFIX 0 C11 1 0.077730 0.340558 0.780978 11.00000 0.03872 0.02396 = 0.03179 0.00944 0.01062 0.01780 AFIX 43 H11 2 0.086315 0.367194 0.733781 11.00000 -1.20000 AFIX 0 C15 1 -0.128813 0.240409 0.900766 11.00000 0.03574 0.02879 = 0.04100 0.00135 -0.00161 0.01941 AFIX 137 H15A 2 -0.149356 0.226115 0.953517 11.00000 -1.50000 H15B 2 -0.146138 0.270152 0.876405 11.00000 -1.50000 H15C 2 -0.076397 0.267850 0.904479 11.00000 -1.50000 AFIX 0 HKLF 4 REM JK06 in R-3 black prism REM R1 = 0.0294 for 2813 Fo > 4sig(Fo) and 0.0577 for all 3814 data REM 177 parameters refined using 0 restraints END WGHT 0.0248 12.3194 REM Highest difference peak 0.668, deepest hole -0.546, 1-sigma level 0.123 Q1 1 -0.0074 0.0309 0.9673 11.00000 0.05 0.67 Q2 1 0.0000 0.0000 1.0000 10.16667 0.05 0.65 Q3 1 -0.1227 0.0819 0.9674 11.00000 0.05 0.64 Q4 1 -0.1016 -0.0105 0.9061 11.00000 0.05 0.63 Q5 1 0.0311 -0.0010 0.8907 11.00000 0.05 0.63 Q6 1 -0.0279 0.1075 0.9009 11.00000 0.05 0.60 Q7 1 -0.0984 0.0195 0.9337 11.00000 0.05 0.59 Q8 1 -0.0467 0.1269 0.7957 11.00000 0.05 0.58 Q9 1 -0.0471 0.0755 0.8613 11.00000 0.05 0.56 Q10 1 -0.0414 0.0350 0.9123 11.00000 0.05 0.56 Q11 1 0.0692 0.2354 1.0099 11.00000 0.05 0.53 Q12 1 -0.0342 0.0641 0.9873 11.00000 0.05 0.53 Q13 1 -0.0044 0.0800 0.8925 11.00000 0.05 0.52 Q14 1 -0.1480 -0.0575 0.8867 11.00000 0.05 0.51 Q15 1 0.0705 0.2419 0.8386 11.00000 0.05 0.50 Q16 1 -0.0974 0.0123 0.9920 11.00000 0.05 0.50 Q17 1 -0.0400 0.0920 0.7273 11.00000 0.05 0.50 Q18 1 -0.0826 0.1392 0.9442 11.00000 0.05 0.49 Q19 1 -0.0058 0.1753 0.8623 11.00000 0.05 0.49 Q20 1 -0.1376 -0.0481 1.0087 11.00000 0.05 0.47 ; _shelx_res_checksum 739 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 C14 C -0.23278(18) 0.13012(19) 0.8436(2) 0.0354(9) Uani 1 1 d . . . . . H14A H -0.246 0.0912 0.8057 0.053 Uiso 1 1 calc R U . . . H14B H -0.2509 0.1613 0.8255 0.053 Uiso 1 1 calc R U . . . H14C H -0.2537 0.1099 0.8949 0.053 Uiso 1 1 calc R U . . . C10 C 0.11238(18) 0.37533(17) 0.8487(2) 0.0310(8) Uani 1 1 d . . . . . H10 H 0.1456 0.4254 0.848 0.037 Uiso 1 1 calc R U . . . C4 C -0.0817(2) 0.0619(2) 0.5965(2) 0.0430(10) Uani 1 1 d . . . . . H4 H -0.0885 0.0481 0.5428 0.052 Uiso 1 1 calc R U . . . Se1 Se 0 0 0.83819(3) 0.01448(12) Uani 1 3 d S T P . . Se2 Se -0.13673(2) -0.03255(2) 0.94345(2) 0.01401(8) Uani 1 1 d . . . . . Co1 Co -0.02112(2) 0.06765(2) 0.93020(2) 0.01309(10) Uani 1 1 d . . . . . P1 P -0.04747(4) 0.13139(4) 0.85647(4) 0.01704(17) Uani 1 1 d . . . . . C6 C -0.00381(19) 0.11538(18) 0.70639(19) 0.0285(8) Uani 1 1 d . . . . . H6 H 0.043 0.1374 0.7284 0.034 Uiso 1 1 calc R U . . . N1 N -0.12435(13) 0.12843(13) 0.88190(15) 0.0240(6) Uani 1 1 d . . . . . H1 H -0.1509 0.0965 0.9175 0.029 Uiso 1 1 calc R U . . . C7 C 0.01763(16) 0.22728(16) 0.84976(18) 0.0209(7) Uani 1 1 d . . . . . C8 C 0.05205(17) 0.26370(17) 0.91798(19) 0.0248(7) Uani 1 1 d . . . . . H8 H 0.0435 0.2378 0.9657 0.03 Uiso 1 1 calc R U . . . C1 C -0.06196(18) 0.10451(16) 0.75308(17) 0.0229(7) Uani 1 1 d . . . . . C9 C 0.09860(17) 0.33699(17) 0.9177(2) 0.0279(7) Uani 1 1 d . . . . . H9 H 0.1211 0.361 0.9651 0.034 Uiso 1 1 calc R U . . . C5 C -0.0141(2) 0.0943(2) 0.6285(2) 0.0360(9) Uani 1 1 d . . . . . H5 H 0.0257 0.1021 0.5971 0.043 Uiso 1 1 calc R U . . . C3 C -0.1396(2) 0.0496(2) 0.6420(2) 0.0412(9) Uani 1 1 d . . . . . H3 H -0.1864 0.0266 0.6199 0.049 Uiso 1 1 calc R U . . . C2 C -0.12968(19) 0.07069(18) 0.72001(19) 0.0308(8) Uani 1 1 d . . . . . H2 H -0.1699 0.0618 0.7512 0.037 Uiso 1 1 calc R U . . . C13 C -0.15145(17) 0.17368(17) 0.8508(2) 0.0271(7) Uani 1 1 d . . . . . H13 H -0.1311 0.1896 0.7969 0.032 Uiso 1 1 calc R U . . . C12 C 0.03049(18) 0.26732(17) 0.78037(19) 0.0261(7) Uani 1 1 d . . . . . H12 H 0.0068 0.2441 0.7331 0.031 Uiso 1 1 calc R U . . . C11 C 0.07773(18) 0.34056(18) 0.7810(2) 0.0305(8) Uani 1 1 d . . . . . H11 H 0.0863 0.3672 0.7338 0.037 Uiso 1 1 calc R U . . . C15 C -0.12881(19) 0.24041(18) 0.9008(2) 0.0337(8) Uani 1 1 d . . . . . H15A H -0.1494 0.2261 0.9535 0.051 Uiso 1 1 calc R U . . . H15B H -0.1461 0.2702 0.8764 0.051 Uiso 1 1 calc R U . . . H15C H -0.0764 0.2678 0.9045 0.051 Uiso 1 1 calc R U . . . 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 C14 0.0280(19) 0.035(2) 0.050(2) 0.0020(17) -0.0042(17) 0.0203(17) C10 0.032(2) 0.0162(17) 0.042(2) 0.0023(15) 0.0112(16) 0.0094(15) C4 0.069(3) 0.045(2) 0.0230(19) -0.0051(17) -0.0072(19) 0.035(2) Se1 0.01435(16) 0.01435(16) 0.0147(2) 0 0 0.00718(8) Se2 0.01138(15) 0.01339(15) 0.01725(15) -0.00048(11) -0.00125(11) 0.00617(12) Co1 0.0125(2) 0.0120(2) 0.01502(19) 0.00072(15) -0.00032(15) 0.00632(16) P1 0.0179(4) 0.0158(4) 0.0189(4) 0.0029(3) 0.0000(3) 0.0096(3) C6 0.038(2) 0.0283(19) 0.0246(17) 0.0040(14) -0.0001(15) 0.0205(16) N1 0.0194(14) 0.0218(14) 0.0325(15) 0.0109(12) 0.0065(12) 0.0116(12) C7 0.0186(16) 0.0185(16) 0.0267(17) 0.0032(13) 0.0022(13) 0.0102(13) C8 0.0254(18) 0.0231(17) 0.0290(17) 0.0041(14) 0.0011(14) 0.0145(15) C1 0.0331(19) 0.0183(16) 0.0209(16) 0.0036(13) -0.0019(14) 0.0155(15) C9 0.0251(18) 0.0210(17) 0.0339(18) -0.0002(15) 0.0002(15) 0.0087(15) C5 0.055(3) 0.042(2) 0.0248(18) 0.0059(16) 0.0060(17) 0.034(2) C3 0.048(2) 0.041(2) 0.035(2) -0.0082(18) -0.0160(18) 0.022(2) C2 0.0289(19) 0.032(2) 0.0289(18) -0.0028(15) -0.0061(15) 0.0135(16) C13 0.0261(18) 0.0259(18) 0.0360(19) 0.0042(15) 0.0010(15) 0.0181(16) C12 0.0301(18) 0.0203(17) 0.0275(17) 0.0056(14) 0.0032(14) 0.0121(15) C11 0.039(2) 0.0240(18) 0.0318(19) 0.0094(15) 0.0106(16) 0.0178(17) C15 0.036(2) 0.0288(19) 0.041(2) 0.0013(16) -0.0016(16) 0.0194(17) 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' 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 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 . . ? C11 C10 C9 119.5(3) . . ? C11 C10 H10 120.3 . . ? C9 C10 H10 120.3 . . ? C5 C4 C3 120.3(3) . . ? C5 C4 H4 119.9 . . ? C3 C4 H4 119.9 . . ? Co1 Se1 Co1 79.89(2) . 2 ? Co1 Se1 Co1 79.886(19) . 3 ? Co1 Se1 Co1 79.88(2) 2 3 ? Co1 Se2 Co1 77.475(18) 12_557 2 ? Co1 Se2 Co1 77.464(18) 12_557 . ? Co1 Se2 Co1 79.11(2) 2 . ? P1 Co1 Se1 101.80(3) . . ? P1 Co1 Se2 102.53(3) . 11_557 ? Se1 Co1 Se2 155.64(2) . 11_557 ? P1 Co1 Se2 103.84(3) . 3 ? Se1 Co1 Se2 86.513(14) . 3 ? Se2 Co1 Se2 88.826(14) 11_557 3 ? P1 Co1 Se2 98.42(3) . . ? Se1 Co1 Se2 86.500(14) . . ? Se2 Co1 Se2 88.815(14) 11_557 . ? Se2 Co1 Se2 157.59(2) 3 . ? P1 Co1 Co1 137.47(3) . 11_557 ? Se1 Co1 Co1 108.933(13) . 11_557 ? Se2 Co1 Co1 51.381(16) 11_557 11_557 ? Se2 Co1 Co1 51.155(10) 3 11_557 ? Se2 Co1 Co1 111.880(16) . 11_557 ? P1 Co1 Co1 133.52(3) . 12_557 ? Se1 Co1 Co1 108.934(13) . 12_557 ? Se2 Co1 Co1 51.369(16) 11_557 12_557 ? Se2 Co1 Co1 111.884(16) 3 12_557 ? Se2 Co1 Co1 51.153(10) . 12_557 ? Co1 Co1 Co1 61.285(17) 11_557 12_557 ? P1 Co1 Co1 132.52(3) . 2 ? Se1 Co1 Co1 50.058(10) . 2 ? Se2 Co1 Co1 110.186(13) 11_557 2 ? Se2 Co1 Co1 110.132(15) 3 2 ? Se2 Co1 Co1 50.437(15) . 2 ? Co1 Co1 Co1 90 11_557 2 ? Co1 Co1 Co1 59.359(9) 12_557 2 ? P1 Co1 Co1 136.32(3) . 3 ? Se1 Co1 Co1 50.058(10) . 3 ? Se2 Co1 Co1 110.196(13) 11_557 3 ? Se2 Co1 Co1 50.451(15) 3 3 ? Se2 Co1 Co1 110.119(15) . 3 ? Co1 Co1 Co1 59.358(9) 11_557 3 ? Co1 Co1 Co1 90 12_557 3 ? Co1 Co1 Co1 60 2 3 ? N1 P1 C7 104.07(13) . . ? N1 P1 C1 103.09(14) . . ? C7 P1 C1 102.14(14) . . ? N1 P1 Co1 113.43(9) . . ? C7 P1 Co1 117.54(10) . . ? C1 P1 Co1 114.83(10) . . ? C5 C6 C1 120.4(3) . . ? C5 C6 H6 119.8 . . ? C1 C6 H6 119.8 . . ? C13 N1 P1 126.5(2) . . ? C13 N1 H1 116.7 . . ? P1 N1 H1 116.7 . . ? C8 C7 C12 118.0(3) . . ? C8 C7 P1 118.4(2) . . ? C12 C7 P1 123.3(2) . . ? C9 C8 C7 121.3(3) . . ? C9 C8 H8 119.4 . . ? C7 C8 H8 119.4 . . ? C2 C1 C6 118.5(3) . . ? C2 C1 P1 121.7(3) . . ? C6 C1 P1 119.7(2) . . ? C10 C9 C8 120.1(3) . . ? C10 C9 H9 119.9 . . ? C8 C9 H9 119.9 . . ? C4 C5 C6 120.0(3) . . ? C4 C5 H5 120 . . ? C6 C5 H5 120 . . ? C4 C3 C2 120.0(4) . . ? C4 C3 H3 120 . . ? C2 C3 H3 120 . . ? C1 C2 C3 120.8(3) . . ? C1 C2 H2 119.6 . . ? C3 C2 H2 119.6 . . ? N1 C13 C14 109.8(3) . . ? N1 C13 C15 112.4(3) . . ? C14 C13 C15 110.7(3) . . ? N1 C13 H13 108 . . ? C14 C13 H13 108 . . ? C15 C13 H13 108 . . ? C11 C12 C7 120.0(3) . . ? C11 C12 H12 120 . . ? C7 C12 H12 120 . . ? C10 C11 C12 121.1(3) . . ? C10 C11 H11 119.5 . . ? C12 C11 H11 119.5 . . ? 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 . . ? 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 C14 C13 1.523(4) . ? C14 H14A 0.98 . ? C14 H14B 0.98 . ? C14 H14C 0.98 . ? C10 C11 1.374(5) . ? C10 C9 1.380(5) . ? C10 H10 0.95 . ? C4 C5 1.375(5) . ? C4 C3 1.376(5) . ? C4 H4 0.95 . ? Se1 Co1 2.3332(5) . ? Se1 Co1 2.3332(5) 2 ? Se1 Co1 2.3333(5) 3 ? Se2 Co1 2.3449(5) 12_557 ? Se2 Co1 2.3520(5) 2 ? Se2 Co1 2.3524(5) . ? Co1 P1 2.1354(8) . ? Co1 Se2 2.3448(5) 11_557 ? Co1 Se2 2.3519(5) 3 ? Co1 Co1 2.9390(7) 11_557 ? Co1 Co1 2.9390(7) 12_557 ? Co1 Co1 2.9960(7) 2 ? Co1 Co1 2.9960(7) 3 ? P1 N1 1.682(3) . ? P1 C7 1.830(3) . ? P1 C1 1.830(3) . ? C6 C5 1.382(5) . ? C6 C1 1.401(5) . ? C6 H6 0.95 . ? N1 C13 1.462(4) . ? N1 H1 0.88 . ? C7 C8 1.390(4) . ? C7 C12 1.406(4) . ? C8 C9 1.383(4) . ? C8 H8 0.95 . ? C1 C2 1.383(4) . ? C9 H9 0.95 . ? C5 H5 0.95 . ? C3 C2 1.385(5) . ? C3 H3 0.95 . ? C2 H2 0.95 . ? C13 C15 1.525(4) . ? C13 H13 1 . ? C12 C11 1.385(4) . ? C12 H12 0.95 . ? C11 H11 0.95 . ? C15 H15A 0.98 . ? C15 H15B 0.98 . ? C15 H15C 0.98 . ?