#------------------------------------------------------------------------------ #$Date: 2019-08-14 03:28:12 +0300 (Wed, 14 Aug 2019) $ #$Revision: 217516 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/22/1552221.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_1552221 loop_ _publ_author_name 'Gransbury, Gemma K.' 'Boulon, Marie-Emmanuelle' 'Mole, Richard A.' 'Gable, Robert W.' 'Moubaraki, Boujemaa' 'Murray, Keith S.' 'Sorace, Lorenzo' 'Soncini, Alessandro' 'Boskovic, Colette' _publ_section_title ; Single-ion anisotropy and exchange coupling in cobalt(ii)-radical complexes: insights from magnetic and ab initio studies ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/C9SC00914K _journal_year 2019 _chemical_absolute_configuration ad _chemical_formula_moiety 'C28 H29 Co N4 O2, F6 P, 1(C7 H8)' _chemical_formula_sum 'C35 H37 Co F6 N4 O2 P' _chemical_formula_weight 749.58 _chemical_name_systematic '(tropolonato)-(tris(6-methyl-2-pyridylmethyl)amine)-cobalt(II) hexafluorophosphate toluene solvate' _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_block_doi 10.5517/ccdc.csd.cc21n811 _audit_creation_date 2018-05-03 _audit_creation_method ; Olex2 1.2 (compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492) ; _audit_update_record ; 2019-02-09 deposited with the CCDC. 2019-08-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 108.897(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.7975(2) _cell_length_b 13.6880(2) _cell_length_c 13.4124(3) _cell_measurement_reflns_used 8132 _cell_measurement_temperature 130.01(10) _cell_measurement_theta_max 73.9200 _cell_measurement_theta_min 4.7210 _cell_volume 1701.77(6) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 130.01(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.2273 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -25.00 29.00 1.00 1.00 -- -41.87 38.00 90.00 54 2 \w -49.00 21.00 1.00 1.00 -- -41.87 38.00-180.00 70 3 \w -80.00 -2.00 1.00 1.00 -- -41.87 125.00 -60.00 78 4 \w 49.00 89.00 1.00 1.00 -- 41.87-125.00-150.00 40 5 \w 30.00 96.00 1.00 1.00 -- 41.87 77.00-180.00 66 6 \w 25.00 86.00 1.00 1.00 -- 41.87 38.00 -60.00 61 7 \w 76.00 125.00 1.00 3.88 -- 105.57 61.00-180.00 49 8 \w 29.00 90.00 1.00 3.88 -- 105.57 -30.00-150.00 61 9 \w 30.00 58.00 1.00 3.88 -- 105.57 -30.00 150.00 28 10 \w 73.00 99.00 1.00 3.88 -- 105.57 77.00-150.00 26 11 \w 111.00 177.00 1.00 3.88 -- 105.57 77.00-150.00 66 12 \w 39.00 98.00 1.00 3.88 -- 105.57 -45.00-180.00 59 13 \w 81.00 171.00 1.00 3.88 -- 105.57 61.00 -90.00 90 14 \w 60.00 118.00 1.00 3.88 -- 105.57-125.00 90.00 58 15 \w 40.00 88.00 1.00 3.88 -- 105.57 -94.00 0.00 48 16 \w 76.00 102.00 1.00 3.88 -- 105.57 61.00-120.00 26 17 \w 77.00 103.00 1.00 3.88 -- 105.57 61.00-150.00 26 18 \w 153.00 178.00 1.00 3.88 -- 105.57 77.00-120.00 25 19 \w 29.00 90.00 1.00 3.88 -- 105.57 -30.00 -90.00 61 20 \w 74.00 99.00 1.00 3.88 -- 105.57 77.00-120.00 25 21 \w 106.00 131.00 1.00 3.88 -- 105.57 45.00 -30.00 25 22 \w 81.00 106.00 1.00 3.88 -- 105.57 45.00-120.00 25 23 \w 84.00 150.00 1.00 3.88 -- 105.57 45.00 -90.00 66 24 \w 85.00 141.00 1.00 3.88 -- 105.57 45.00-150.00 56 25 \w 29.00 74.00 1.00 3.88 -- 105.57 -30.00 -30.00 45 26 \w 79.00 151.00 1.00 3.88 -- 105.57 30.00 120.00 72 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0733382000 _diffrn_orient_matrix_UB_12 -0.0383847000 _diffrn_orient_matrix_UB_13 -0.0780049000 _diffrn_orient_matrix_UB_21 -0.1349261000 _diffrn_orient_matrix_UB_22 -0.0614913000 _diffrn_orient_matrix_UB_23 -0.0557257000 _diffrn_orient_matrix_UB_31 -0.0636157000 _diffrn_orient_matrix_UB_32 0.0861162000 _diffrn_orient_matrix_UB_33 -0.0744314000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0257 _diffrn_reflns_av_unetI/netI 0.0320 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 14355 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.970 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 74.080 _diffrn_reflns_theta_min 3.483 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 5.023 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.361 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear reddish orange' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.463 _exptl_crystal_description block _exptl_crystal_F_000 774 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: toluene' _exptl_crystal_size_max 0.267 _exptl_crystal_size_mid 0.142 _exptl_crystal_size_min 0.079 _refine_diff_density_max 0.189 _refine_diff_density_min -0.188 _refine_diff_density_rms 0.039 _refine_ls_abs_structure_details ; Flack x determined using 2941 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.007(2) _refine_ls_extinction_coef 0.0014(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 542 _refine_ls_number_reflns 6693 _refine_ls_number_restraints 86 _refine_ls_restrained_S_all 1.034 _refine_ls_R_factor_all 0.0298 _refine_ls_R_factor_gt 0.0291 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+0.1895P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0764 _refine_ls_wR_factor_ref 0.0771 _reflns_Friedel_coverage 0.883 _reflns_Friedel_fraction_full 0.997 _reflns_Friedel_fraction_max 0.951 _reflns_number_gt 6551 _reflns_number_total 6693 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sc00914k2.cif _cod_data_source_block 2pf6-iv _cod_database_code 1552221 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula CoC35H37N4O2PF6 _chemical_oxdiff_usercomment 'Red block from evaporation of toluene' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _reflns_odcompleteness_completeness 99.97 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints C1A \\sim C1B \\sim C1C: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 C2A \\sim C2B \\sim C2C: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 C3A \\sim C3B \\sim C3C: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 C4A \\sim C4B \\sim C4C: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 C5A \\sim C5B \\sim C5C: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 C6A \\sim C6B \\sim C6C: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 C7A \\sim C7B \\sim C7C: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 3. Others 1*[Sof(C1A)+Sof(H1A)+Sof(C2A)+Sof(H2A)+Sof(C3A)+Sof(H3A)+Sof(C4A)+Sof(H4A)+ Sof(C5A)+Sof(H5A)+Sof(C6A)+Sof(C7A)+Sof(H7AA)+Sof(H7AB)+Sof(H7AC)]+1*[Sof(C1B)+ Sof(H1B)+Sof(C2B)+Sof(H2B)+Sof(C3B)+Sof(H3B)+Sof(C4B)+Sof(H4B)+Sof(C5B)+ Sof(H5B)+Sof(C6B)+Sof(C7B)+Sof(H7BA)+Sof(H7BB)+Sof(H7BC)]+1*[Sof(C1C)+Sof(H1C)+ Sof(C2C)+Sof(H2C)+Sof(C3C)+Sof(H3C)+Sof(C4C)+Sof(H4C)+Sof(C5C)+Sof(H5C)+ Sof(C6C)+Sof(C7C)+Sof(H7CA)+Sof(H7CB)+Sof(H7CC)]=1 with esd of 0.0001 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)= Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=FVAR(1) Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)= Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=FVAR(2) Sof(C1C)=Sof(H1C)=Sof(C2C)=Sof(H2C)=Sof(C3C)=Sof(H3C)=Sof(C4C)=Sof(H4C)= Sof(C5C)=Sof(H5C)=Sof(C6C)=Sof(C7C)=Sof(H7CA)=Sof(H7CB)=Sof(H7CC)=FVAR(3) 4.a Secondary CH2 refined with riding coordinates: C13(H13A,H13B), C19(H19A,H19B), C25(H25A,H25B) 4.b Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C1B(H1B), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C1C(H1C), C2C(H2C), C3C(H3C), C4C(H4C), C5C(H5C) 4.c Fitted hexagon refined as free rotating group: C1A(C2A,C3A,C4A,C5A,C6A), C1B(C2B,C3B,C4B,C5B,C6B), C1C(C2C,C3C,C4C,C5C,C6C) 4.d Idealised Me refined as rotating group: C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C7A(H7AA,H7AB, H7AC), C7B(H7BA,H7BB,H7BC), C7C(H7CA,H7CB,H7CC) ; _shelx_res_file ; 2pf6-iv.res created by SHELXL-2014/7 TITL 2PF6-IV_a.res in P2(1) REM Old TITL 2PF6-IV in P2(1) REM SHELXT solution in P2(1) REM R1 0.096, Rweak 0.045, Alpha 0.008, Orientation as input REM Flack x = 0.033 ( 0.003 ) from Parsons quotients REM Formula found by SHELXT: C35 N4 O2 F6 P Co CELL 1.54184 9.7975 13.688 13.4124 90 108.897 90 ZERR 2 0.0002 0.0002 0.0003 0 0.002 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N O F P Co UNIT 70 74 8 4 12 2 2 SIMU 0.01 0.02 2 C1A C1B C1C SIMU 0.01 0.02 2 C2A C2B C2C SIMU 0.01 0.02 2 C3A C3B C3C SIMU 0.01 0.02 2 C4A C4B C4C SIMU 0.01 0.02 2 C5A C5B C5C SIMU 0.01 0.02 2 C6A C6B C6C SIMU 0.01 0.02 2 C7A C7B C7C SUMP 1 0.0001 1 2 1 3 1 4 L.S. 20 PLAN 10 TEMP -143.14(10) BOND $H CONF 2.5 HTAB list 4 fmap 2 acta REM REM REM WGHT 0.050600 0.189500 EXTI 0.001390 FVAR 0.62751 0.44369 0.40335 0.15297 CO1 7 0.458676 0.539600 0.138305 11.00000 0.02233 0.02015 = 0.02464 -0.00423 0.00780 -0.00395 O1 4 0.617957 0.630034 0.216512 11.00000 0.02702 0.02957 = 0.02630 -0.00814 0.01035 -0.00692 O2 4 0.604336 0.522544 0.055177 11.00000 0.02713 0.02405 = 0.02557 -0.00515 0.00970 -0.00252 N1 3 0.310244 0.443392 0.032520 11.00000 0.02428 0.01950 = 0.03066 -0.00380 0.00474 -0.00327 N2 3 0.293681 0.541112 0.214962 11.00000 0.02868 0.02476 = 0.03137 0.00295 0.01356 0.00184 N3 3 0.332326 0.639627 0.012932 11.00000 0.02351 0.02254 = 0.02983 -0.00133 0.00836 -0.00170 N4 3 0.522394 0.399196 0.222773 11.00000 0.02512 0.02390 = 0.02855 0.00022 0.00934 -0.00030 C1 1 0.718363 0.643128 0.176006 11.00000 0.02345 0.02093 = 0.02205 0.00012 0.00529 0.00125 C2 1 0.709292 0.582748 0.082633 11.00000 0.02327 0.01924 = 0.02334 0.00165 0.00418 0.00345 C3 1 0.804252 0.588717 0.023667 11.00000 0.02883 0.02362 = 0.02966 0.00204 0.01149 0.00538 AFIX 43 H3 2 0.783283 0.544420 -0.033860 11.00000 -1.20000 AFIX 0 C4 1 0.923289 0.647896 0.034607 11.00000 0.02805 0.03104 = 0.04127 0.00790 0.01803 0.00689 AFIX 43 H4 2 0.967883 0.639646 -0.018059 11.00000 -1.20000 AFIX 0 C5 1 0.987072 0.717465 0.111116 11.00000 0.02270 0.03493 = 0.04871 0.00748 0.01237 -0.00133 AFIX 43 H5 2 1.069804 0.749764 0.104977 11.00000 -1.20000 AFIX 0 C6 1 0.942940 0.744589 0.195057 11.00000 0.02725 0.03212 = 0.03786 -0.00001 0.00362 -0.00838 AFIX 43 H6 2 1.001298 0.792569 0.240369 11.00000 -1.20000 AFIX 0 C7 1 0.826117 0.712273 0.223163 11.00000 0.02949 0.02997 = 0.02744 -0.00302 0.00627 -0.00515 AFIX 43 H7 2 0.817477 0.741973 0.284857 11.00000 -1.20000 AFIX 0 C8 1 0.296622 0.579805 0.307915 11.00000 0.03625 0.03250 = 0.03281 0.00806 0.01647 0.00804 C9 1 0.193875 0.553652 0.354549 11.00000 0.04386 0.06694 = 0.03578 0.01215 0.02223 0.00818 AFIX 43 H9 2 0.195685 0.582888 0.419204 11.00000 -1.20000 AFIX 0 C10 1 0.089706 0.485513 0.307120 11.00000 0.03722 0.09608 = 0.04677 0.02322 0.02093 -0.00429 AFIX 43 H10 2 0.021667 0.465196 0.339767 11.00000 -1.20000 AFIX 0 C11 1 0.086356 0.447631 0.211711 11.00000 0.03041 0.06382 = 0.04683 0.01963 0.00941 -0.00975 AFIX 43 H11 2 0.014463 0.401434 0.176663 11.00000 -1.20000 AFIX 0 C12 1 0.187819 0.476973 0.167067 11.00000 0.02371 0.02880 = 0.03836 0.00939 0.00813 0.00236 C13 1 0.173610 0.443557 0.056982 11.00000 0.02269 0.02808 = 0.04393 -0.00237 0.00678 -0.00621 AFIX 23 H13A 2 0.133209 0.376607 0.046969 11.00000 -1.20000 H13B 2 0.103888 0.486683 0.006000 11.00000 -1.20000 AFIX 0 C14 1 0.319440 0.737740 0.013283 11.00000 0.02307 0.02291 = 0.03718 -0.00177 0.01209 -0.00051 C15 1 0.247646 0.788800 -0.078793 11.00000 0.03225 0.02264 = 0.04537 0.00148 0.00896 0.00219 AFIX 43 H15 2 0.243272 0.858114 -0.077863 11.00000 -1.20000 AFIX 0 C16 1 0.183142 0.738604 -0.171009 11.00000 0.03813 0.03083 = 0.03862 0.00631 0.00136 0.00506 AFIX 43 H16 2 0.133891 0.772628 -0.234165 11.00000 -1.20000 AFIX 0 C17 1 0.191398 0.637322 -0.170007 11.00000 0.03652 0.02986 = 0.03055 -0.00184 0.00036 -0.00046 AFIX 43 H17 2 0.144867 0.600580 -0.231777 11.00000 -1.20000 AFIX 0 C18 1 0.268426 0.591201 -0.077632 11.00000 0.02543 0.02329 = 0.03193 -0.00237 0.00587 -0.00128 C19 1 0.289121 0.481345 -0.074387 11.00000 0.03365 0.02213 = 0.02771 -0.00492 0.00189 -0.00324 AFIX 23 H19A 2 0.203412 0.450014 -0.124950 11.00000 -1.20000 H19B 2 0.374148 0.464925 -0.095676 11.00000 -1.20000 AFIX 0 C20 1 0.595649 0.382750 0.324831 11.00000 0.03142 0.03453 = 0.02823 0.00195 0.00967 0.00167 C21 1 0.592389 0.291188 0.370134 11.00000 0.03860 0.04577 = 0.03209 0.01174 0.01024 0.00019 AFIX 43 H21 2 0.644076 0.280836 0.442605 11.00000 -1.20000 AFIX 0 C22 1 0.514866 0.216381 0.310295 11.00000 0.04345 0.03874 = 0.04817 0.01568 0.01182 -0.00476 AFIX 43 H22 2 0.510838 0.154376 0.341042 11.00000 -1.20000 AFIX 0 C23 1 0.442180 0.232391 0.204005 11.00000 0.03556 0.02862 = 0.04609 0.00391 0.00751 -0.00713 AFIX 43 H23 2 0.389382 0.181385 0.160275 11.00000 -1.20000 AFIX 0 C24 1 0.448687 0.324024 0.163776 11.00000 0.02423 0.02415 = 0.03475 0.00020 0.00832 -0.00172 C25 1 0.379193 0.346158 0.048091 11.00000 0.03124 0.02024 = 0.03216 -0.00434 0.00475 -0.00298 AFIX 23 H25A 2 0.453279 0.343963 0.012499 11.00000 -1.20000 H25B 2 0.305785 0.295720 0.015730 11.00000 -1.20000 AFIX 0 C26 1 0.409511 0.653453 0.360326 11.00000 0.05768 0.03753 = 0.03516 -0.00653 0.02426 -0.00133 AFIX 137 H26A 2 0.479146 0.658208 0.322036 11.00000 -1.50000 H26B 2 0.459465 0.633248 0.433150 11.00000 -1.50000 H26C 2 0.364006 0.717232 0.360187 11.00000 -1.50000 AFIX 0 C27 1 0.382991 0.790686 0.115327 11.00000 0.03499 0.02295 = 0.03877 -0.00526 0.01410 -0.00190 AFIX 137 H27A 2 0.332201 0.771557 0.164348 11.00000 -1.50000 H27B 2 0.373037 0.861277 0.102902 11.00000 -1.50000 H27C 2 0.485404 0.773937 0.145637 11.00000 -1.50000 AFIX 0 C28 1 0.682162 0.464589 0.388913 11.00000 0.06001 0.04387 = 0.02606 -0.00286 -0.00151 -0.00280 AFIX 137 H28A 2 0.776432 0.467627 0.378283 11.00000 -1.50000 H28B 2 0.695755 0.453281 0.463665 11.00000 -1.50000 H28C 2 0.630946 0.526444 0.366751 11.00000 -1.50000 AFIX 0 P1 6 0.786536 0.496822 0.728291 11.00000 0.03302 0.02456 = 0.03097 -0.00284 0.01362 0.00196 F1 5 0.920397 0.492743 0.684748 11.00000 0.05151 0.04725 = 0.06812 -0.01697 0.03973 -0.00449 F2 5 0.740295 0.389702 0.681856 11.00000 0.04979 0.02700 = 0.04918 -0.00857 0.01549 -0.00211 F3 5 0.687900 0.544339 0.620061 11.00000 0.06831 0.04327 = 0.03274 0.00755 0.01907 0.01284 F4 5 0.884358 0.449137 0.837373 11.00000 0.04392 0.05031 = 0.03943 -0.00163 0.00399 0.01786 F5 5 0.834992 0.603160 0.775150 11.00000 0.05226 0.02998 = 0.06016 -0.01405 0.02928 -0.00674 F6 5 0.653310 0.500738 0.772267 11.00000 0.03513 0.03591 = 0.03832 0.00142 0.01680 0.00242 PART 1 AFIX 66 C1A 1 1.118541 0.383847 0.565941 21.00000 0.03659 0.03365 = 0.03280 0.00541 0.00668 0.00650 AFIX 43 H1A 2 1.123627 0.441904 0.605797 21.00000 -1.20000 AFIX 65 C2A 1 0.991204 0.330309 0.532616 21.00000 0.03750 0.04503 = 0.02955 0.00478 0.01138 0.01296 AFIX 43 H2A 2 0.909260 0.351775 0.549696 21.00000 -1.20000 AFIX 65 C3A 1 0.983763 0.245364 0.474300 21.00000 0.04068 0.05218 = 0.03803 -0.00522 0.00658 0.00838 AFIX 43 H3A 2 0.896733 0.208773 0.451524 21.00000 -1.20000 AFIX 65 C4A 1 1.103658 0.213955 0.449310 21.00000 0.06043 0.05135 = 0.04205 -0.01194 0.01125 0.02161 AFIX 43 H4A 2 1.098572 0.155899 0.409454 21.00000 -1.20000 AFIX 65 C5A 1 1.230997 0.267493 0.482634 21.00000 0.03645 0.06169 = 0.04476 -0.00045 0.01473 0.01634 AFIX 43 H5A 2 1.312940 0.246026 0.465554 21.00000 -1.20000 AFIX 65 C6A 1 1.238440 0.352438 0.540950 21.00000 0.04070 0.05294 = 0.03916 0.00690 0.00412 -0.00073 AFIX 0 C7A 1 1.376838 0.408152 0.580327 21.00000 0.05042 0.05811 = 0.07760 0.00428 -0.00025 -0.00706 AFIX 137 H7AA 2 1.393374 0.443264 0.521596 21.00000 -1.50000 H7AB 2 1.456641 0.362667 0.611124 21.00000 -1.50000 H7AC 2 1.371215 0.455047 0.634071 21.00000 -1.50000 AFIX 66 PART 0 PART 2 C1B 1 1.076686 0.359279 0.548653 31.00000 0.04020 0.04699 = 0.03029 0.00385 0.01313 0.01034 AFIX 43 H1B 2 0.980185 0.360843 0.549622 31.00000 -1.20000 AFIX 65 C2B 1 1.171757 0.433958 0.595939 31.00000 0.06031 0.03693 = 0.03460 0.00044 0.01892 0.00655 AFIX 43 H2B 2 1.140232 0.486562 0.629225 31.00000 -1.20000 AFIX 65 C3B 1 1.312953 0.431669 0.594521 31.00000 0.07051 0.04124 = 0.05647 0.00328 0.01780 0.01694 AFIX 43 H3B 2 1.377929 0.482708 0.626838 31.00000 -1.20000 AFIX 65 C4B 1 1.359078 0.354701 0.545818 31.00000 0.04119 0.06252 = 0.07373 -0.00302 0.01015 0.00852 AFIX 43 H4B 2 1.455580 0.353137 0.544849 31.00000 -1.20000 AFIX 65 C5B 1 1.264009 0.280022 0.498532 31.00000 0.04973 0.05241 = 0.05726 -0.00883 0.01795 0.01739 AFIX 43 H5B 2 1.295535 0.227418 0.465246 31.00000 -1.20000 AFIX 65 C6B 1 1.122813 0.282310 0.499949 31.00000 0.04312 0.04796 = 0.02537 0.00042 0.00703 0.00790 AFIX 0 C7B 1 1.022678 0.197480 0.456670 31.00000 0.05522 0.07197 = 0.04817 -0.00941 0.00540 0.00587 AFIX 137 H7BA 2 1.047635 0.167106 0.398696 31.00000 -1.50000 H7BB 2 0.922887 0.221008 0.430646 31.00000 -1.50000 H7BC 2 1.032505 0.149255 0.512571 31.00000 -1.50000 AFIX 66 PART 0 PART 3 C1C 1 1.081133 0.362835 0.546713 41.00000 0.03685 0.04185 = 0.02882 0.00322 0.01363 0.00803 AFIX 43 H1C 2 1.025297 0.400373 0.578893 41.00000 -1.20000 AFIX 65 C2C 1 1.019004 0.284291 0.482303 41.00000 0.05506 0.05434 = 0.04883 0.00612 -0.00057 0.00431 AFIX 43 H2C 2 0.920706 0.268147 0.470462 41.00000 -1.20000 AFIX 65 C3C 1 1.100700 0.229368 0.435218 41.00000 0.04827 0.04464 = 0.05147 -0.00453 -0.00140 0.00736 AFIX 43 H3C 2 1.058237 0.175687 0.391197 41.00000 -1.20000 AFIX 65 C4C 1 1.244526 0.252988 0.452543 41.00000 0.06083 0.06086 = 0.05919 -0.01164 0.00297 0.01140 AFIX 43 H4C 2 1.300361 0.215451 0.420363 41.00000 -1.20000 AFIX 65 C5C 1 1.306656 0.331532 0.516953 41.00000 0.04506 0.05726 = 0.04439 -0.00828 0.01893 0.02351 AFIX 43 H5C 2 1.404954 0.347676 0.528793 41.00000 -1.20000 AFIX 65 C6C 1 1.224962 0.386456 0.564038 41.00000 0.04778 0.04445 = 0.02989 -0.00130 0.00253 -0.01105 AFIX 0 C7C 1 1.290413 0.471506 0.629612 41.00000 0.08225 0.05085 = 0.06529 -0.00144 0.01206 0.01453 AFIX 137 H7CA 2 1.227100 0.528362 0.607062 41.00000 -1.50000 H7CB 2 1.384431 0.485611 0.621696 41.00000 -1.50000 H7CC 2 1.303203 0.457066 0.703655 41.00000 -1.50000 AFIX 0 HKLF 4 REM 2PF6-IV_a.res in P2(1) REM R1 = 0.0291 for 6551 Fo > 4sig(Fo) and 0.0298 for all 6693 data REM 542 parameters refined using 86 restraints END WGHT 0.0502 0.1897 REM Instructions for potential hydrogen bonds EQIV $1 x, y, z-1 HTAB C3 F4_$1 HTAB C3 F6_$1 EQIV $2 x-1, y, z-1 HTAB C13 F4_$2 HTAB C17 F1_$2 HTAB C26 O1 EQIV $3 -x+1, y+1/2, -z+1 HTAB C26 F2_$3 HTAB C27 F6_$3 HTAB C27 O1 HTAB C28 F3 HTAB C28 O1 REM Highest difference peak 0.189, deepest hole -0.188, 1-sigma level 0.039 Q1 1 0.3617 0.4823 0.0727 11.00000 0.05 0.19 Q2 1 0.2750 0.5381 -0.0764 11.00000 0.05 0.17 Q3 1 0.5777 0.5806 0.2013 11.00000 0.05 0.17 Q4 1 0.3612 0.5445 0.1837 11.00000 0.05 0.17 Q5 1 0.3387 0.6721 0.0140 11.00000 0.05 0.16 Q6 1 0.4651 0.3613 0.0295 11.00000 0.05 0.16 Q7 1 0.3253 0.6945 0.0075 11.00000 0.05 0.16 Q8 1 0.4163 0.5068 0.2773 11.00000 0.05 0.15 Q9 1 0.1577 0.5061 0.3438 11.00000 0.05 0.15 Q10 1 0.7357 0.5333 0.6237 11.00000 0.05 0.15 ; _shelx_res_checksum 17038 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.390 _oxdiff_exptl_absorpt_empirical_full_min 0.774 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -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 Co1 Co 0.45868(4) 0.53960(3) 0.13830(3) 0.02233(11) Uani 1 1 d . . . . . O1 O 0.6180(2) 0.63003(14) 0.21651(15) 0.0272(4) Uani 1 1 d . . . . . O2 O 0.60434(19) 0.52254(12) 0.05518(14) 0.0253(4) Uani 1 1 d . . . . . N1 N 0.3102(2) 0.44339(16) 0.03252(19) 0.0258(5) Uani 1 1 d . . . . . N2 N 0.2937(2) 0.54111(19) 0.21496(17) 0.0273(4) Uani 1 1 d . . . . . N3 N 0.3323(2) 0.63963(17) 0.01293(19) 0.0254(5) Uani 1 1 d . . . . . N4 N 0.5224(2) 0.39920(16) 0.22277(19) 0.0257(4) Uani 1 1 d . . . . . C1 C 0.7184(3) 0.64313(18) 0.1760(2) 0.0226(5) Uani 1 1 d . . . . . C2 C 0.7093(3) 0.58275(18) 0.0826(2) 0.0228(5) Uani 1 1 d . . . . . C3 C 0.8043(3) 0.58872(19) 0.0237(2) 0.0269(5) Uani 1 1 d . . . . . H3 H 0.7833 0.5444 -0.0339 0.032 Uiso 1 1 calc R . . . . C4 C 0.9233(3) 0.6479(2) 0.0346(2) 0.0318(6) Uani 1 1 d . . . . . H4 H 0.9679 0.6396 -0.0181 0.038 Uiso 1 1 calc R . . . . C5 C 0.9871(3) 0.7175(2) 0.1111(3) 0.0353(6) Uani 1 1 d . . . . . H5 H 1.0698 0.7498 0.1050 0.042 Uiso 1 1 calc R . . . . C6 C 0.9429(3) 0.7446(2) 0.1951(2) 0.0341(6) Uani 1 1 d . . . . . H6 H 1.0013 0.7926 0.2404 0.041 Uiso 1 1 calc R . . . . C7 C 0.8261(3) 0.7123(2) 0.2232(2) 0.0297(5) Uani 1 1 d . . . . . H7 H 0.8175 0.7420 0.2849 0.036 Uiso 1 1 calc R . . . . C8 C 0.2966(3) 0.5798(2) 0.3079(2) 0.0326(6) Uani 1 1 d . . . . . C9 C 0.1939(4) 0.5537(3) 0.3545(3) 0.0466(8) Uani 1 1 d . . . . . H9 H 0.1957 0.5829 0.4192 0.056 Uiso 1 1 calc R . . . . C10 C 0.0897(4) 0.4855(4) 0.3071(3) 0.0583(11) Uani 1 1 d . . . . . H10 H 0.0217 0.4652 0.3398 0.070 Uiso 1 1 calc R . . . . C11 C 0.0864(4) 0.4476(3) 0.2117(3) 0.0478(9) Uani 1 1 d . . . . . H11 H 0.0145 0.4014 0.1767 0.057 Uiso 1 1 calc R . . . . C12 C 0.1878(3) 0.4770(2) 0.1671(2) 0.0308(6) Uani 1 1 d . . . . . C13 C 0.1736(3) 0.4436(2) 0.0570(3) 0.0325(6) Uani 1 1 d . . . . . H13A H 0.1332 0.3766 0.0470 0.039 Uiso 1 1 calc R . . . . H13B H 0.1039 0.4867 0.0060 0.039 Uiso 1 1 calc R . . . . C14 C 0.3194(3) 0.7377(2) 0.0133(2) 0.0272(5) Uani 1 1 d . . . . . C15 C 0.2476(3) 0.7888(2) -0.0788(3) 0.0343(6) Uani 1 1 d . . . . . H15 H 0.2433 0.8581 -0.0779 0.041 Uiso 1 1 calc R . . . . C16 C 0.1831(3) 0.7386(2) -0.1710(3) 0.0385(7) Uani 1 1 d . . . . . H16 H 0.1339 0.7726 -0.2342 0.046 Uiso 1 1 calc R . . . . C17 C 0.1914(3) 0.6373(2) -0.1700(2) 0.0348(6) Uani 1 1 d . . . . . H17 H 0.1449 0.6006 -0.2318 0.042 Uiso 1 1 calc R . . . . C18 C 0.2684(3) 0.5912(2) -0.0776(2) 0.0277(5) Uani 1 1 d . . . . . C19 C 0.2891(3) 0.4813(2) -0.0744(2) 0.0298(6) Uani 1 1 d . . . . . H19A H 0.2034 0.4500 -0.1249 0.036 Uiso 1 1 calc R . . . . H19B H 0.3741 0.4649 -0.0957 0.036 Uiso 1 1 calc R . . . . C20 C 0.5956(3) 0.3828(2) 0.3248(2) 0.0314(6) Uani 1 1 d . . . . . C21 C 0.5924(4) 0.2912(3) 0.3701(3) 0.0391(7) Uani 1 1 d . . . . . H21 H 0.6441 0.2808 0.4426 0.047 Uiso 1 1 calc R . . . . C22 C 0.5149(4) 0.2164(3) 0.3103(3) 0.0442(8) Uani 1 1 d . . . . . H22 H 0.5108 0.1544 0.3410 0.053 Uiso 1 1 calc R . . . . C23 C 0.4422(3) 0.2324(2) 0.2040(3) 0.0381(7) Uani 1 1 d . . . . . H23 H 0.3894 0.1814 0.1603 0.046 Uiso 1 1 calc R . . . . C24 C 0.4487(3) 0.3240(2) 0.1638(2) 0.0280(5) Uani 1 1 d . . . . . C25 C 0.3792(3) 0.34616(19) 0.0481(2) 0.0292(6) Uani 1 1 d . . . . . H25A H 0.4533 0.3440 0.0125 0.035 Uiso 1 1 calc R . . . . H25B H 0.3058 0.2957 0.0157 0.035 Uiso 1 1 calc R . . . . C26 C 0.4095(4) 0.6535(2) 0.3603(3) 0.0412(7) Uani 1 1 d . . . . . H26A H 0.4791 0.6582 0.3220 0.062 Uiso 1 1 calc GR . . . . H26B H 0.4595 0.6332 0.4332 0.062 Uiso 1 1 calc GR . . . . H26C H 0.3640 0.7172 0.3602 0.062 Uiso 1 1 calc GR . . . . C27 C 0.3830(3) 0.7907(2) 0.1153(2) 0.0317(6) Uani 1 1 d . . . . . H27A H 0.3322 0.7716 0.1643 0.048 Uiso 1 1 calc GR . . . . H27B H 0.3730 0.8613 0.1029 0.048 Uiso 1 1 calc GR . . . . H27C H 0.4854 0.7739 0.1456 0.048 Uiso 1 1 calc GR . . . . C28 C 0.6822(4) 0.4646(3) 0.3889(3) 0.0470(8) Uani 1 1 d . . . . . H28A H 0.7764 0.4676 0.3783 0.071 Uiso 1 1 calc GR . . . . H28B H 0.6958 0.4533 0.4637 0.071 Uiso 1 1 calc GR . . . . H28C H 0.6309 0.5264 0.3668 0.071 Uiso 1 1 calc GR . . . . P1 P 0.78654(8) 0.49682(5) 0.72829(6) 0.02873(16) Uani 1 1 d . . . . . F1 F 0.9204(2) 0.49274(17) 0.68475(18) 0.0507(5) Uani 1 1 d . . . . . F2 F 0.7403(2) 0.38970(13) 0.68186(16) 0.0421(4) Uani 1 1 d . . . . . F3 F 0.6879(2) 0.54434(17) 0.62006(14) 0.0475(4) Uani 1 1 d . . . . . F4 F 0.8844(2) 0.44914(16) 0.83737(16) 0.0468(5) Uani 1 1 d . . . . . F5 F 0.8350(2) 0.60316(14) 0.77515(18) 0.0448(5) Uani 1 1 d . . . . . F6 F 0.65331(18) 0.50074(13) 0.77227(14) 0.0353(4) Uani 1 1 d . . . . . C1A C 1.1185(8) 0.3838(4) 0.5659(5) 0.035(3) Uani 0.444(4) 1 d . U P A 1 H1A H 1.1236 0.4419 0.6058 0.043 Uiso 0.444(4) 1 calc R . P A 1 C2A C 0.9912(7) 0.3303(5) 0.5326(5) 0.0372(16) Uani 0.444(4) 1 d G U P A 1 H2A H 0.9093 0.3518 0.5497 0.045 Uiso 0.444(4) 1 calc R . P A 1 C3A C 0.9838(7) 0.2454(5) 0.4743(6) 0.045(2) Uani 0.444(4) 1 d G U P A 1 H3A H 0.8967 0.2088 0.4515 0.054 Uiso 0.444(4) 1 calc R . P A 1 C4A C 1.1037(9) 0.2140(5) 0.4493(7) 0.053(3) Uani 0.444(4) 1 d G U P A 1 H4A H 1.0986 0.1559 0.4095 0.063 Uiso 0.444(4) 1 calc R . P A 1 C5A C 1.2310(7) 0.2675(6) 0.4826(7) 0.047(3) Uani 0.444(4) 1 d G U P A 1 H5A H 1.3129 0.2460 0.4656 0.057 Uiso 0.444(4) 1 calc R . P A 1 C6A C 1.2384(7) 0.3524(5) 0.5409(6) 0.046(2) Uani 0.444(4) 1 d G U P A 1 C7A C 1.3768(13) 0.4082(10) 0.5803(12) 0.067(3) Uani 0.444(4) 1 d . U P A 1 H7AA H 1.3934 0.4433 0.5216 0.101 Uiso 0.444(4) 1 calc GR . P A 1 H7AB H 1.4566 0.3627 0.6111 0.101 Uiso 0.444(4) 1 calc GR . P A 1 H7AC H 1.3712 0.4550 0.6341 0.101 Uiso 0.444(4) 1 calc GR . P A 1 C1B C 1.0767(6) 0.3593(6) 0.5487(6) 0.039(3) Uani 0.403(4) 1 d . U P B 2 H1B H 0.9802 0.3608 0.5496 0.046 Uiso 0.403(4) 1 calc R . P B 2 C2B C 1.1718(9) 0.4340(5) 0.5959(5) 0.043(2) Uani 0.403(4) 1 d G U P B 2 H2B H 1.1402 0.4866 0.6292 0.052 Uiso 0.403(4) 1 calc R . P B 2 C3B C 1.3130(8) 0.4317(5) 0.5945(6) 0.057(3) Uani 0.403(4) 1 d G U P B 2 H3B H 1.3779 0.4827 0.6268 0.068 Uiso 0.403(4) 1 calc R . P B 2 C4B C 1.3591(7) 0.3547(7) 0.5458(8) 0.061(3) Uani 0.403(4) 1 d G U P B 2 H4B H 1.4556 0.3531 0.5448 0.073 Uiso 0.403(4) 1 calc R . P B 2 C5B C 1.2640(8) 0.2800(6) 0.4985(7) 0.053(3) Uani 0.403(4) 1 d G U P B 2 H5B H 1.2955 0.2274 0.4652 0.064 Uiso 0.403(4) 1 calc R . P B 2 C6B C 1.1228(7) 0.2823(5) 0.4999(5) 0.0398(18) Uani 0.403(4) 1 d G U P B 2 C7B C 1.0227(15) 0.1975(11) 0.4567(10) 0.061(3) Uani 0.403(4) 1 d . U P B 2 H7BA H 1.0476 0.1671 0.3987 0.092 Uiso 0.403(4) 1 calc GR . P B 2 H7BB H 0.9229 0.2210 0.4306 0.092 Uiso 0.403(4) 1 calc GR . P B 2 H7BC H 1.0325 0.1493 0.5126 0.092 Uiso 0.403(4) 1 calc GR . P B 2 C1C C 1.081(2) 0.3628(17) 0.5467(19) 0.035(6) Uani 0.153(4) 1 d . U P C 3 H1C H 1.0253 0.4004 0.5789 0.042 Uiso 0.153(4) 1 calc R . P C 3 C2C C 1.019(2) 0.2843(18) 0.482(2) 0.057(7) Uani 0.153(4) 1 d G U P C 3 H2C H 0.9207 0.2681 0.4705 0.068 Uiso 0.153(4) 1 calc R . P C 3 C3C C 1.101(3) 0.2294(17) 0.435(2) 0.052(7) Uani 0.153(4) 1 d G U P C 3 H3C H 1.0582 0.1757 0.3912 0.063 Uiso 0.153(4) 1 calc R . P C 3 C4C C 1.245(3) 0.253(2) 0.453(2) 0.064(6) Uani 0.153(4) 1 d G U P C 3 H4C H 1.3004 0.2155 0.4204 0.077 Uiso 0.153(4) 1 calc R . P C 3 C5C C 1.307(2) 0.3315(19) 0.5170(18) 0.048(5) Uani 0.153(4) 1 d G U P C 3 H5C H 1.4050 0.3477 0.5288 0.057 Uiso 0.153(4) 1 calc R . P C 3 C6C C 1.225(2) 0.3865(14) 0.5640(17) 0.043(5) Uani 0.153(4) 1 d G U P C 3 C7C C 1.290(4) 0.472(3) 0.630(3) 0.069(8) Uani 0.153(4) 1 d . U P C 3 H7CA H 1.2271 0.5284 0.6071 0.103 Uiso 0.153(4) 1 calc GR . P C 3 H7CB H 1.3844 0.4856 0.6217 0.103 Uiso 0.153(4) 1 calc GR . P C 3 H7CC H 1.3032 0.4571 0.7037 0.103 Uiso 0.153(4) 1 calc GR . P C 3 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.02233(19) 0.02015(18) 0.0246(2) -0.00423(16) 0.00780(14) -0.00395(16) O1 0.0270(9) 0.0296(9) 0.0263(9) -0.0081(7) 0.0103(7) -0.0069(7) O2 0.0271(8) 0.0240(10) 0.0256(9) -0.0051(7) 0.0097(7) -0.0025(7) N1 0.0243(10) 0.0195(10) 0.0307(12) -0.0038(8) 0.0047(9) -0.0033(8) N2 0.0287(10) 0.0248(9) 0.0314(11) 0.0029(10) 0.0136(8) 0.0018(10) N3 0.0235(10) 0.0225(10) 0.0298(12) -0.0013(9) 0.0084(9) -0.0017(8) N4 0.0251(10) 0.0239(10) 0.0285(11) 0.0002(8) 0.0093(9) -0.0003(8) C1 0.0234(11) 0.0209(11) 0.0221(12) 0.0001(9) 0.0053(9) 0.0012(9) C2 0.0233(11) 0.0192(11) 0.0233(12) 0.0016(9) 0.0042(9) 0.0034(9) C3 0.0288(12) 0.0236(12) 0.0297(13) 0.0020(10) 0.0115(11) 0.0054(10) C4 0.0280(13) 0.0310(13) 0.0413(16) 0.0079(12) 0.0180(12) 0.0069(11) C5 0.0227(12) 0.0349(14) 0.0487(18) 0.0075(13) 0.0124(12) -0.0013(10) C6 0.0272(13) 0.0321(14) 0.0379(15) 0.0000(12) 0.0036(11) -0.0084(11) C7 0.0295(13) 0.0300(13) 0.0274(13) -0.0030(10) 0.0063(10) -0.0051(10) C8 0.0362(14) 0.0325(13) 0.0328(14) 0.0081(11) 0.0165(12) 0.0080(11) C9 0.0439(17) 0.067(2) 0.0358(15) 0.0122(16) 0.0222(13) 0.0082(17) C10 0.0372(17) 0.096(3) 0.047(2) 0.023(2) 0.0209(15) -0.0043(19) C11 0.0304(14) 0.064(2) 0.0468(19) 0.0196(17) 0.0094(13) -0.0097(14) C12 0.0237(12) 0.0288(13) 0.0384(15) 0.0094(11) 0.0081(11) 0.0024(10) C13 0.0227(12) 0.0281(13) 0.0439(17) -0.0024(11) 0.0068(11) -0.0062(10) C14 0.0231(11) 0.0229(12) 0.0372(15) -0.0018(11) 0.0121(11) -0.0005(9) C15 0.0322(14) 0.0226(12) 0.0454(17) 0.0015(11) 0.0090(12) 0.0022(10) C16 0.0381(15) 0.0308(14) 0.0386(16) 0.0063(12) 0.0014(13) 0.0051(12) C17 0.0365(14) 0.0299(14) 0.0305(14) -0.0018(11) 0.0004(12) -0.0005(11) C18 0.0254(12) 0.0233(12) 0.0319(14) -0.0024(10) 0.0059(11) -0.0013(10) C19 0.0337(13) 0.0221(13) 0.0277(13) -0.0049(10) 0.0019(11) -0.0032(10) C20 0.0314(13) 0.0345(14) 0.0282(14) 0.0020(11) 0.0097(11) 0.0017(11) C21 0.0386(15) 0.0458(17) 0.0321(15) 0.0117(13) 0.0102(12) 0.0002(13) C22 0.0434(17) 0.0387(17) 0.0482(19) 0.0157(14) 0.0118(14) -0.0048(13) C23 0.0356(15) 0.0286(14) 0.0461(17) 0.0039(12) 0.0075(13) -0.0071(11) C24 0.0242(12) 0.0241(12) 0.0347(15) 0.0002(11) 0.0083(11) -0.0017(10) C25 0.0312(13) 0.0202(12) 0.0322(14) -0.0043(10) 0.0048(11) -0.0030(10) C26 0.058(2) 0.0375(16) 0.0352(16) -0.0065(13) 0.0243(15) -0.0013(14) C27 0.0350(14) 0.0230(12) 0.0388(16) -0.0053(11) 0.0141(12) -0.0019(11) C28 0.060(2) 0.0439(18) 0.0261(15) -0.0029(13) -0.0015(14) -0.0028(15) P1 0.0330(3) 0.0246(3) 0.0310(3) -0.0028(3) 0.0136(3) 0.0020(3) F1 0.0515(11) 0.0473(11) 0.0681(14) -0.0170(10) 0.0397(10) -0.0045(9) F2 0.0498(10) 0.0270(8) 0.0492(11) -0.0086(8) 0.0155(9) -0.0021(7) F3 0.0683(12) 0.0433(9) 0.0327(9) 0.0075(9) 0.0191(8) 0.0128(11) F4 0.0439(10) 0.0503(11) 0.0394(10) -0.0016(9) 0.0040(8) 0.0179(9) F5 0.0523(11) 0.0300(9) 0.0602(13) -0.0141(8) 0.0293(10) -0.0067(8) F6 0.0351(8) 0.0359(8) 0.0383(9) 0.0014(7) 0.0168(7) 0.0024(7) C1A 0.037(6) 0.034(5) 0.033(4) 0.005(4) 0.007(4) 0.006(5) C2A 0.038(4) 0.045(4) 0.030(4) 0.005(3) 0.011(3) 0.013(3) C3A 0.041(5) 0.052(6) 0.038(4) -0.005(4) 0.007(4) 0.008(4) C4A 0.060(7) 0.051(6) 0.042(5) -0.012(5) 0.011(5) 0.022(6) C5A 0.036(4) 0.062(6) 0.045(5) 0.000(5) 0.015(4) 0.016(4) C6A 0.041(4) 0.053(6) 0.039(5) 0.007(4) 0.004(4) -0.001(4) C7A 0.050(6) 0.058(7) 0.078(8) 0.004(6) 0.000(6) -0.007(6) C1B 0.040(6) 0.047(6) 0.030(5) 0.004(5) 0.013(5) 0.010(6) C2B 0.060(6) 0.037(4) 0.035(4) 0.000(4) 0.019(4) 0.007(4) C3B 0.071(9) 0.041(7) 0.056(7) 0.003(5) 0.018(6) 0.017(6) C4B 0.041(6) 0.063(7) 0.074(8) -0.003(6) 0.010(5) 0.009(6) C5B 0.050(6) 0.052(6) 0.057(6) -0.009(5) 0.018(6) 0.017(6) C6B 0.043(4) 0.048(4) 0.025(3) 0.000(3) 0.007(3) 0.008(4) C7B 0.055(7) 0.072(8) 0.048(6) -0.009(5) 0.005(5) 0.006(7) C1C 0.037(10) 0.042(9) 0.029(9) 0.003(9) 0.014(9) 0.008(9) C2C 0.055(12) 0.054(13) 0.049(11) 0.006(11) -0.001(10) 0.004(11) C3C 0.048(13) 0.045(11) 0.051(12) -0.005(11) -0.001(11) 0.007(11) C4C 0.061(10) 0.061(10) 0.059(11) -0.012(10) 0.003(9) 0.011(9) C5C 0.045(10) 0.057(10) 0.044(9) -0.008(9) 0.019(9) 0.024(9) C6C 0.048(9) 0.044(10) 0.030(9) -0.001(8) 0.003(8) -0.011(9) C7C 0.082(18) 0.051(16) 0.065(17) -0.001(13) 0.012(14) 0.015(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _citation_id _citation_doi _citation_year 1 10.1039/C9SC00914K 2019 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -4 0 -5 0.1203 2 9 -1 0.0522 4 0 5 0.1182 -1 -9 2 0.0630 1 5 -7 0.1161 5 -4 -5 0.0477 -5 4 5 0.0306 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1 Co1 O2 78.31(7) O1 Co1 N1 168.74(9) O1 Co1 N2 108.57(9) O1 Co1 N3 99.50(8) O1 Co1 N4 103.04(8) O2 Co1 N1 90.71(8) O2 Co1 N2 172.89(8) O2 Co1 N3 88.53(8) O2 Co1 N4 92.75(8) N1 Co1 N2 82.48(9) N1 Co1 N3 77.45(8) N1 Co1 N4 79.78(9) N2 Co1 N3 91.99(9) N2 Co1 N4 84.04(9) N3 Co1 N4 157.21(9) C1 O1 Co1 116.08(16) C2 O2 Co1 113.57(15) C13 N1 Co1 108.89(17) C19 N1 Co1 106.30(16) C19 N1 C13 111.3(2) C19 N1 C25 111.6(2) C25 N1 Co1 106.32(16) C25 N1 C13 112.1(2) C8 N2 Co1 130.10(19) C8 N2 C12 118.6(2) C12 N2 Co1 109.99(19) C14 N3 Co1 130.1(2) C18 N3 Co1 111.31(18) C18 N3 C14 118.4(3) C20 N4 Co1 129.5(2) C20 N4 C24 118.4(2) C24 N4 Co1 110.58(18) O1 C1 C2 115.9(2) O1 C1 C7 118.1(2) C7 C1 C2 126.0(2) O2 C2 C1 115.3(2) O2 C2 C3 119.6(2) C3 C2 C1 125.1(2) C2 C3 H3 114.3 C4 C3 C2 131.4(3) C4 C3 H3 114.3 C3 C4 H4 115.2 C3 C4 C5 129.7(3) C5 C4 H4 115.2 C4 C5 H5 116.5 C6 C5 C4 126.9(3) C6 C5 H5 116.5 C5 C6 H6 115.1 C5 C6 C7 129.7(3) C7 C6 H6 115.1 C1 C7 H7 114.5 C6 C7 C1 131.1(3) C6 C7 H7 114.5 N2 C8 C9 120.9(3) N2 C8 C26 119.5(3) C9 C8 C26 119.7(3) C8 C9 H9 119.9 C10 C9 C8 120.1(3) C10 C9 H9 119.9 C9 C10 H10 120.7 C11 C10 C9 118.5(3) C11 C10 H10 120.7 C10 C11 H11 120.2 C10 C11 C12 119.6(3) C12 C11 H11 120.2 N2 C12 C11 122.3(3) N2 C12 C13 118.4(2) C11 C12 C13 119.1(3) N1 C13 C12 114.5(2) N1 C13 H13A 108.6 N1 C13 H13B 108.6 C12 C13 H13A 108.6 C12 C13 H13B 108.6 H13A C13 H13B 107.6 N3 C14 C15 121.1(3) N3 C14 C27 118.3(3) C15 C14 C27 120.6(3) C14 C15 H15 120.0 C16 C15 C14 119.9(3) C16 C15 H15 120.0 C15 C16 H16 120.6 C15 C16 C17 118.8(3) C17 C16 H16 120.6 C16 C17 H17 120.7 C18 C17 C16 118.7(3) C18 C17 H17 120.7 N3 C18 C17 123.0(3) N3 C18 C19 116.3(3) C17 C18 C19 120.6(3) N1 C19 C18 110.6(2) N1 C19 H19A 109.5 N1 C19 H19B 109.5 C18 C19 H19A 109.5 C18 C19 H19B 109.5 H19A C19 H19B 108.1 N4 C20 C21 120.9(3) N4 C20 C28 118.4(3) C21 C20 C28 120.7(3) C20 C21 H21 119.9 C22 C21 C20 120.1(3) C22 C21 H21 119.9 C21 C22 H22 120.5 C21 C22 C23 119.1(3) C23 C22 H22 120.5 C22 C23 H23 120.9 C24 C23 C22 118.2(3) C24 C23 H23 120.9 N4 C24 C23 123.2(3) N4 C24 C25 115.2(2) C23 C24 C25 121.6(3) N1 C25 C24 111.1(2) N1 C25 H25A 109.4 N1 C25 H25B 109.4 C24 C25 H25A 109.4 C24 C25 H25B 109.4 H25A C25 H25B 108.0 C8 C26 H26A 109.5 C8 C26 H26B 109.5 C8 C26 H26C 109.5 H26A C26 H26B 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 C14 C27 H27A 109.5 C14 C27 H27B 109.5 C14 C27 H27C 109.5 H27A C27 H27B 109.5 H27A C27 H27C 109.5 H27B C27 H27C 109.5 C20 C28 H28A 109.5 C20 C28 H28B 109.5 C20 C28 H28C 109.5 H28A C28 H28B 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 F1 P1 F4 90.03(12) F2 P1 F1 89.32(11) F2 P1 F4 89.56(11) F3 P1 F1 90.50(12) F3 P1 F2 90.44(12) F3 P1 F4 179.48(12) F5 P1 F1 90.06(11) F5 P1 F2 179.18(12) F5 P1 F3 90.10(12) F5 P1 F4 89.90(12) F5 P1 F6 89.91(10) F6 P1 F1 179.75(14) F6 P1 F2 90.70(11) F6 P1 F3 89.75(10) F6 P1 F4 89.72(11) C2A C1A H1A 120.0 C2A C1A C6A 120.0 C6A C1A H1A 120.0 C1A C2A H2A 120.0 C3A C2A C1A 120.0 C3A C2A H2A 120.0 C2A C3A H3A 120.0 C2A C3A C4A 120.0 C4A C3A H3A 120.0 C3A C4A H4A 120.0 C3A C4A C5A 120.0 C5A C4A H4A 120.0 C4A C5A H5A 120.0 C6A C5A C4A 120.0 C6A C5A H5A 120.0 C1A C6A C7A 119.8(8) C5A C6A C1A 120.0 C5A C6A C7A 120.1(8) C6A C7A H7AA 109.5 C6A C7A H7AB 109.5 C6A C7A H7AC 109.5 H7AA C7A H7AB 109.5 H7AA C7A H7AC 109.5 H7AB C7A H7AC 109.5 C2B C1B H1B 120.0 C2B C1B C6B 120.0 C6B C1B H1B 120.0 C1B C2B H2B 120.0 C3B C2B C1B 120.0 C3B C2B H2B 120.0 C2B C3B H3B 120.0 C2B C3B C4B 120.0 C4B C3B H3B 120.0 C3B C4B H4B 120.0 C5B C4B C3B 120.0 C5B C4B H4B 120.0 C4B C5B H5B 120.0 C6B C5B C4B 120.0 C6B C5B H5B 120.0 C1B C6B C7B 119.6(8) C5B C6B C1B 120.0 C5B C6B C7B 120.2(8) C6B C7B H7BA 109.5 C6B C7B H7BB 109.5 C6B C7B H7BC 109.5 H7BA C7B H7BB 109.5 H7BA C7B H7BC 109.5 H7BB C7B H7BC 109.5 C2C C1C H1C 120.0 C2C C1C C6C 120.0 C6C C1C H1C 120.0 C1C C2C H2C 120.0 C3C C2C C1C 120.0 C3C C2C H2C 120.0 C2C C3C H3C 120.0 C2C C3C C4C 120.0 C4C C3C H3C 120.0 C3C C4C H4C 120.0 C3C C4C C5C 120.0 C5C C4C H4C 120.0 C4C C5C H5C 120.0 C6C C5C C4C 120.0 C6C C5C H5C 120.0 C1C C6C C7C 120(2) C5C C6C C1C 120.0 C5C C6C C7C 120(2) C6C C7C H7CA 109.5 C6C C7C H7CB 109.5 C6C C7C H7CC 109.5 H7CA C7C H7CB 109.5 H7CA C7C H7CC 109.5 H7CB C7C H7CC 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Co1 O1 2.0019(18) Co1 O2 2.0892(18) Co1 N1 2.127(2) Co1 N2 2.179(2) Co1 N3 2.211(2) Co1 N4 2.216(2) O1 C1 1.281(3) O2 C2 1.275(3) N1 C13 1.478(4) N1 C19 1.475(4) N1 C25 1.476(3) N2 C8 1.346(4) N2 C12 1.352(4) N3 C14 1.349(3) N3 C18 1.347(4) N4 C20 1.343(4) N4 C24 1.355(4) C1 C2 1.479(3) C1 C7 1.406(4) C2 C3 1.405(4) C3 H3 0.9500 C3 C4 1.388(4) C4 H4 0.9500 C4 C5 1.391(5) C5 H5 0.9500 C5 C6 1.381(5) C6 H6 0.9500 C6 C7 1.388(4) C7 H7 0.9500 C8 C9 1.393(4) C8 C26 1.493(5) C9 H9 0.9500 C9 C10 1.377(6) C10 H10 0.9500 C10 C11 1.371(6) C11 H11 0.9500 C11 C12 1.376(4) C12 C13 1.508(4) C13 H13A 0.9900 C13 H13B 0.9900 C14 C15 1.395(4) C14 C27 1.495(4) C15 H15 0.9500 C15 C16 1.377(5) C16 H16 0.9500 C16 C17 1.389(4) C17 H17 0.9500 C17 C18 1.377(4) C18 C19 1.516(3) C19 H19A 0.9900 C19 H19B 0.9900 C20 C21 1.398(4) C20 C28 1.497(4) C21 H21 0.9500 C21 C22 1.369(5) C22 H22 0.9500 C22 C23 1.389(5) C23 H23 0.9500 C23 C24 1.375(4) C24 C25 1.509(4) C25 H25A 0.9900 C25 H25B 0.9900 C26 H26A 0.9800 C26 H26B 0.9800 C26 H26C 0.9800 C27 H27A 0.9800 C27 H27B 0.9800 C27 H27C 0.9800 C28 H28A 0.9800 C28 H28B 0.9800 C28 H28C 0.9800 P1 F1 1.6001(19) P1 F2 1.6001(18) P1 F3 1.599(2) P1 F4 1.605(2) P1 F5 1.5956(19) P1 F6 1.5979(18) C1A H1A 0.9500 C1A C2A 1.3900 C1A C6A 1.3900 C2A H2A 0.9500 C2A C3A 1.3900 C3A H3A 0.9500 C3A C4A 1.3900 C4A H4A 0.9500 C4A C5A 1.3900 C5A H5A 0.9500 C5A C6A 1.3900 C6A C7A 1.495(13) C7A H7AA 0.9800 C7A H7AB 0.9800 C7A H7AC 0.9800 C1B H1B 0.9500 C1B C2B 1.3900 C1B C6B 1.3900 C2B H2B 0.9500 C2B C3B 1.3900 C3B H3B 0.9500 C3B C4B 1.3900 C4B H4B 0.9500 C4B C5B 1.3900 C5B H5B 0.9500 C5B C6B 1.3900 C6B C7B 1.510(15) C7B H7BA 0.9800 C7B H7BB 0.9800 C7B H7BC 0.9800 C1C H1C 0.9500 C1C C2C 1.3900 C1C C6C 1.3900 C2C H2C 0.9500 C2C C3C 1.3900 C3C H3C 0.9500 C3C C4C 1.3900 C4C H4C 0.9500 C4C C5C 1.3900 C5C H5C 0.9500 C5C C6C 1.3900 C6C C7C 1.47(4) C7C H7CA 0.9800 C7C H7CB 0.9800 C7C H7CC 0.9800 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion Co1 O1 C1 C2 -5.4(3) Co1 O1 C1 C7 174.73(19) Co1 O2 C2 C1 7.8(3) Co1 O2 C2 C3 -171.21(18) Co1 N1 C13 C12 -21.5(3) Co1 N1 C19 C18 -44.8(3) Co1 N1 C25 C24 43.9(2) Co1 N2 C8 C9 -164.8(2) Co1 N2 C8 C26 16.7(4) Co1 N2 C12 C11 166.0(3) Co1 N2 C12 C13 -19.4(3) Co1 N3 C14 C15 172.0(2) Co1 N3 C14 C27 -8.5(4) Co1 N3 C18 C17 -175.5(2) Co1 N3 C18 C19 2.7(3) Co1 N4 C20 C21 162.4(2) Co1 N4 C20 C28 -18.2(4) Co1 N4 C24 C23 -165.4(2) Co1 N4 C24 C25 17.5(3) O1 Co1 O2 C2 -8.13(17) O1 Co1 N1 C13 -160.0(4) O1 Co1 N1 C19 -40.0(5) O1 Co1 N1 C25 79.0(5) O1 Co1 N2 C8 -10.5(3) O1 Co1 N2 C12 -176.97(17) O1 Co1 N3 C14 -28.1(2) O1 Co1 N3 C18 147.23(18) O1 Co1 N4 C20 31.3(2) O1 Co1 N4 C24 -163.33(18) O1 C1 C2 O2 -1.9(3) O1 C1 C2 C3 177.0(2) O1 C1 C7 C6 -177.1(3) O2 Co1 O1 C1 7.16(18) O2 Co1 N1 C13 -172.98(18) O2 Co1 N1 C19 -52.99(17) O2 Co1 N1 C25 66.08(18) O2 Co1 N3 C14 -106.0(2) O2 Co1 N3 C18 69.34(19) O2 Co1 N4 C20 109.9(2) O2 Co1 N4 C24 -84.70(18) O2 C2 C3 C4 178.6(3) N1 Co1 O1 C1 -6.1(6) N1 Co1 O2 C2 169.31(17) N1 Co1 N2 C8 171.7(3) N1 Co1 N2 C12 5.26(18) N1 Co1 N3 C14 163.0(3) N1 Co1 N3 C18 -21.72(19) N1 Co1 N4 C20 -159.8(2) N1 Co1 N4 C24 5.53(18) N2 Co1 O1 C1 -174.69(18) N2 Co1 N1 C13 9.09(18) N2 Co1 N1 C19 129.09(18) N2 Co1 N1 C25 -111.84(18) N2 Co1 N3 C14 81.1(2) N2 Co1 N3 C18 -103.57(19) N2 Co1 N4 C20 -76.4(2) N2 Co1 N4 C24 88.94(19) N2 C8 C9 C10 1.7(5) N2 C12 C13 N1 28.8(4) N3 Co1 O1 C1 -79.33(19) N3 Co1 O2 C2 91.89(17) N3 Co1 N1 C13 -84.65(18) N3 Co1 N1 C19 35.35(17) N3 Co1 N1 C25 154.41(19) N3 Co1 N2 C8 -111.3(3) N3 Co1 N2 C12 82.32(19) N3 Co1 N4 C20 -157.3(2) N3 Co1 N4 C24 8.0(3) N3 C14 C15 C16 2.8(4) N3 C18 C19 N1 28.5(4) N4 Co1 O1 C1 97.29(19) N4 Co1 O2 C2 -110.88(17) N4 Co1 N1 C13 94.35(18) N4 Co1 N1 C19 -145.65(18) N4 Co1 N1 C25 -26.58(17) N4 Co1 N2 C8 91.3(3) N4 Co1 N2 C12 -75.18(18) N4 Co1 N3 C14 160.4(2) N4 Co1 N3 C18 -24.2(3) N4 C20 C21 C22 0.6(5) N4 C24 C25 N1 -42.5(3) C1 C2 C3 C4 -0.2(4) C2 C1 C7 C6 3.0(5) C2 C3 C4 C5 2.6(5) C3 C4 C5 C6 -1.0(5) C4 C5 C6 C7 -1.4(5) C5 C6 C7 C1 0.1(6) C7 C1 C2 O2 178.0(2) C7 C1 C2 C3 -3.1(4) C8 N2 C12 C11 -2.2(4) C8 N2 C12 C13 172.4(3) C8 C9 C10 C11 -2.6(6) C9 C10 C11 C12 1.2(6) C10 C11 C12 N2 1.3(5) C10 C11 C12 C13 -173.3(3) C11 C12 C13 N1 -156.4(3) C12 N2 C8 C9 0.7(4) C12 N2 C8 C26 -177.9(3) C13 N1 C19 C18 73.6(3) C13 N1 C25 C24 -75.0(3) C14 N3 C18 C17 0.5(4) C14 N3 C18 C19 178.6(3) C14 C15 C16 C17 -0.1(5) C15 C16 C17 C18 -2.4(5) C16 C17 C18 N3 2.3(5) C16 C17 C18 C19 -175.8(3) C17 C18 C19 N1 -153.3(3) C18 N3 C14 C15 -3.0(4) C18 N3 C14 C27 176.4(2) C19 N1 C13 C12 -138.3(2) C19 N1 C25 C24 159.4(2) C20 N4 C24 C23 1.8(4) C20 N4 C24 C25 -175.3(2) C20 C21 C22 C23 1.2(5) C21 C22 C23 C24 -1.4(5) C22 C23 C24 N4 0.0(5) C22 C23 C24 C25 176.8(3) C23 C24 C25 N1 140.4(3) C24 N4 C20 C21 -2.0(4) C24 N4 C20 C28 177.4(3) C25 N1 C13 C12 95.9(3) C25 N1 C19 C18 -160.3(2) C26 C8 C9 C10 -179.7(3) C27 C14 C15 C16 -176.6(3) C28 C20 C21 C22 -178.9(3) C1A C2A C3A C4A 0.0 C2A C1A C6A C5A 0.0 C2A C1A C6A C7A -177.7(9) C2A C3A C4A C5A 0.0 C3A C4A C5A C6A 0.0 C4A C5A C6A C1A 0.0 C4A C5A C6A C7A 177.7(9) C6A C1A C2A C3A 0.0 C1B C2B C3B C4B 0.0 C2B C1B C6B C5B 0.0 C2B C1B C6B C7B 175.0(8) C2B C3B C4B C5B 0.0 C3B C4B C5B C6B 0.0 C4B C5B C6B C1B 0.0 C4B C5B C6B C7B -175.0(8) C6B C1B C2B C3B 0.0 C1C C2C C3C C4C 0.0 C2C C1C C6C C5C 0.0 C2C C1C C6C C7C 178(3) C2C C3C C4C C5C 0.0 C3C C4C C5C C6C 0.0 C4C C5C C6C C1C 0.0 C4C C5C C6C C7C -178(3) C6C C1C C2C C3C 0.0 loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z -3.7858 0.1347 -4.9397 0.1025 0.7778 0.6201 1.8036 8.5004 -1.3312 -0.0902 -0.6919 0.7164 3.8780 0.4801 4.7942 -0.1080 -0.8199 -0.5622 -1.4769 -8.5570 1.7768 0.0815 0.6264 -0.7752 1.4690 4.6002 -7.4420 0.5117 -0.0664 0.8566 5.0566 -4.1964 -5.3705 0.9508 -0.1250 -0.2833 -5.0580 4.1533 5.4166 -0.9529 0.1252 0.2763