#------------------------------------------------------------------------------ #$Date: 2019-08-14 03:28:12 +0300 (Wed, 14 Aug 2019) $ #$Revision: 217516 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/22/1552219.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_1552219 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_formula_moiety 'C28 H29 Co N4 O2, 1(F6 P1)' _chemical_formula_sum 'C28 H29 Co F6 N4 O2 P' _chemical_formula_weight 657.45 _chemical_name_systematic '(tropolonato)-(tris(6-methyl-2-pyridylmethyl)amine)-cobalt(II) hexafluorophosphate' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_block_doi 10.5517/ccdc.csd.cc21n7yx _audit_creation_date 2018-04-30 _audit_creation_method ; Olex2 1.2 (compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492) ; _audit_update_record ; 2019-08-07 deposited with the CCDC. 2019-08-13 downloaded from the CCDC. ; _cell_angle_alpha 86.195(3) _cell_angle_beta 72.635(3) _cell_angle_gamma 84.222(3) _cell_formula_units_Z 4 _cell_length_a 13.2750(4) _cell_length_b 13.4480(5) _cell_length_c 16.9694(5) _cell_measurement_reflns_used 8017 _cell_measurement_temperature 130.00(10) _cell_measurement_theta_max 75.6360 _cell_measurement_theta_min 3.3050 _cell_volume 2874.55(17) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _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 air _diffrn_ambient_temperature 130.00(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 0.969 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -30.00 11.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - -41.0592 37.0000 -30.0000 41 #__ type_ start__ end____ width___ exp.time_ 2 omega -42.00 20.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - -41.0592 37.0000 120.0000 62 #__ type_ start__ end____ width___ exp.time_ 3 omega -83.00 -2.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - -41.0592 125.0000 -180.0000 81 #__ type_ start__ end____ width___ exp.time_ 4 omega -112.00 4.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - -41.0592 -19.0000 120.0000 116 #__ type_ start__ end____ width___ exp.time_ 5 omega 45.00 83.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 41.0592 -99.0000 90.0000 38 #__ type_ start__ end____ width___ exp.time_ 6 omega 27.00 109.00 1.0000 6.5000 omega____ theta____ kappa____ phi______ frames - 110.2063 -94.0000 120.0000 82 #__ type_ start__ end____ width___ exp.time_ 7 omega 52.00 90.00 1.0000 6.5000 omega____ theta____ kappa____ phi______ frames - 110.2063 -30.0000 120.0000 38 #__ type_ start__ end____ width___ exp.time_ 8 omega 53.00 178.00 1.0000 6.5000 omega____ theta____ kappa____ phi______ frames - 110.2063 15.0000 90.0000 125 #__ type_ start__ end____ width___ exp.time_ 9 omega 128.00 177.00 1.0000 6.5000 omega____ theta____ kappa____ phi______ frames - 110.2063 111.0000 0.0000 49 #__ type_ start__ end____ width___ exp.time_ 10 omega 89.00 169.00 1.0000 6.5000 omega____ theta____ kappa____ phi______ frames - 110.2063 30.0000 150.0000 80 #__ type_ start__ end____ width___ exp.time_ 11 omega 68.00 113.00 1.0000 6.5000 omega____ theta____ kappa____ phi______ frames - 110.2063 -111.0000 -30.0000 45 #__ type_ start__ end____ width___ exp.time_ 12 omega 102.00 138.00 1.0000 6.5000 omega____ theta____ kappa____ phi______ frames - 110.2063 -77.0000 -90.0000 36 #__ type_ start__ end____ width___ exp.time_ 13 omega 53.00 105.00 1.0000 6.5000 omega____ theta____ kappa____ phi______ frames - 110.2063 -111.0000 -120.0000 52 #__ type_ start__ end____ width___ exp.time_ 14 omega 55.00 94.00 1.0000 6.5000 omega____ theta____ kappa____ phi______ frames - 110.2063 -45.0000 -90.0000 39 #__ type_ start__ end____ width___ exp.time_ 15 omega 47.00 81.00 1.0000 6.5000 omega____ theta____ kappa____ phi______ frames - 110.2063 -30.0000 -120.0000 34 #__ type_ start__ end____ width___ exp.time_ 16 omega 38.00 93.00 1.0000 6.5000 omega____ theta____ kappa____ phi______ frames - 110.2063 -45.0000 -180.0000 55 #__ type_ start__ end____ width___ exp.time_ 17 omega 36.00 73.00 1.0000 6.5000 omega____ theta____ kappa____ phi______ frames - 110.2063 -77.0000 -90.0000 37 #__ type_ start__ end____ width___ exp.time_ 18 omega 4.00 60.00 1.0000 1.0000 omega____ theta____ kappa____ phi______ frames - 41.0592 -99.0000 30.0000 56 #__ type_ start__ end____ width___ exp.time_ 19 omega 45.00 97.00 1.0000 6.5000 omega____ theta____ kappa____ phi______ frames - 110.2063 -45.0000 90.0000 52 #__ type_ start__ end____ width___ exp.time_ 20 omega 38.00 109.00 1.0000 6.5000 omega____ theta____ kappa____ phi______ frames - 110.2063 -111.0000 90.0000 71 #__ type_ start__ end____ width___ exp.time_ 21 omega 72.00 99.00 1.0000 6.5000 omega____ theta____ kappa____ phi______ frames - 110.2063 178.0000 -180.0000 27 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.1034417000 _diffrn_orient_matrix_UB_12 -0.0138793000 _diffrn_orient_matrix_UB_13 -0.0713830000 _diffrn_orient_matrix_UB_21 0.0262631000 _diffrn_orient_matrix_UB_22 0.1060117000 _diffrn_orient_matrix_UB_23 0.0117700000 _diffrn_orient_matrix_UB_31 0.0591762000 _diffrn_orient_matrix_UB_32 -0.0429645000 _diffrn_orient_matrix_UB_33 0.0618626000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0261 _diffrn_reflns_av_unetI/netI 0.0380 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.969 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 21096 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.969 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 75.570 _diffrn_reflns_theta_min 3.306 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 5.859 _exptl_absorpt_correction_T_max 0.691 _exptl_absorpt_correction_T_min 0.443 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) 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 orange' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.519 _exptl_crystal_description block _exptl_crystal_F_000 1348 _exptl_crystal_preparation 'Crystallised from hot toluene' _exptl_crystal_recrystallization_method 'Recrystallised from hot toluene' _exptl_crystal_size_max 0.2077 _exptl_crystal_size_mid 0.1385 _exptl_crystal_size_min 0.0754 _refine_diff_density_max 1.192 _refine_diff_density_min -0.466 _refine_diff_density_rms 0.055 _refine_ls_extinction_coef 0.00028(7) _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 1.036 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 951 _refine_ls_number_reflns 11562 _refine_ls_number_restraints 369 _refine_ls_restrained_S_all 1.023 _refine_ls_R_factor_all 0.0469 _refine_ls_R_factor_gt 0.0403 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+0.8696P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1069 _refine_ls_wR_factor_ref 0.1120 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10215 _reflns_number_total 11562 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sc00914k2.cif _cod_data_source_block 2pf6-ii _cod_original_cell_volume 2874.56(18) _cod_database_code 1552219 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula 'C28 H29 Co F6 N4 O2 P' _chemical_oxdiff_usercomment 'Orange prism crystals from 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 99.99 _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. Restrained distances P1A-F1A = P1A-F2A = P1A-F3A = P1A-F4A = P1A-F5A = P1A-F6A 1.59108 with sigma of 0.001 P1B-F1B = P1B-F2B = P1B-F3B = P1B-F4B = P1B-F5B = P1B-F6B 1.59108 with sigma of 0.001 P1C-F1B = P1C-F2C = P1C-F3C = P1C-F4C = P1C-F5C = P1C-F6C 1.59108 with sigma of 0.001 F1A-F2A = F1A-F3A = F1A-F4A = F1A-F5A 2.249787 with sigma of 0.001 F6A-F2A = F6A-F3A = F6A-F4A = F6A-F5A 2.249787 with sigma of 0.001 F1B-F2B = F1B-F3B = F1B-F4B = F1B-F5B 2.249787 with sigma of 0.001 F6B-F2B = F6B-F3B = F6B-F4B = F6B-F5B 2.249787 with sigma of 0.001 F1C-F2C = F1C-F3C = F1C-F4C = F1C-F5C 2.249787 with sigma of 0.001 F6C-F2C = F6C-F3C = F6C-F4C = F6C-F5C 2.249787 with sigma of 0.001 F2A-F3A = F3A-F4A = F4A-F5A = F5A-F2A 2.249787 with sigma of 0.001 F2B-F3B = F3B-F4B = F4B-F5B = F5B-F2B 2.249787 with sigma of 0.001 F2C-F3C = F3C-F4C = F4C-F5C = F5C-F2C 2.249787 with sigma of 0.001 P2A-F7A = P2A-F8A = P2A-F9A = P2A-F10A = P2A-F11A = P2A-F12A 1.59108 with sigma of 0.001 P2B-F7B = P2B-F8B = P2B-F9B = P2B-F10B = P2B-F11B = P2B-F12B 1.59108 with sigma of 0.001 P2C-F7C = P2C-F8C = P2C-F9C = P2C-F10C = P2C-F11C = P2C-F12C 1.59108 with sigma of 0.001 F7A-F8A = F7A-F9A = F7A-F10A = F7A-F11A 2.249787 with sigma of 0.001 F7B-F8B = F7B-F9B = F7B-F10B = F7B-F11B 2.249787 with sigma of 0.001 F7C-F8C = F7C-F9C = F7C-F10C = F7C-F11C 2.249787 with sigma of 0.001 F12A-F8A = F12A-F9A = F12A-F10A = F12A-F11A 2.249787 with sigma of 0.001 F12B-F8B = F12B-F9B = F12B-F10B = F12B-F11B 2.249787 with sigma of 0.001 F12C-F8C = F12C-F9C = F12C-F10C = F12C-F11C 2.249787 with sigma of 0.001 F8A-F9A = F9A-F10A = F10A-F11A = F11A-F8A 2.249787 with sigma of 0.001 F8B-F9B = F9B-F10B = F10B-F11B = F11B-F8B 2.249787 with sigma of 0.001 F8C-F9C = F9C-F10C = F10C-F11C = F11C-F8C 2.249787 with sigma of 0.001 F2C-C44 -3.15 with sigma of 0.001 F8A-C22 -3 with sigma of 0.005 3. Restrained planarity P1A, F2A, F3A, F4A, F5A with sigma of 0.1 P1B, F2B, F3B, F4B, F5B with sigma of 0.1 P1C, F2C, F3C, F4C, F5C with sigma of 0.1 P2A, F8A, F9A, F10A, F11A with sigma of 0.1 P2B, F8B, F9B, F10B, F11B with sigma of 0.1 P2C, F8C, F9C, F10C, F11C with sigma of 0.1 4. Uiso/Uaniso restraints and constraints F2C \\sim F3C \\sim F4C \\sim F5C \\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F2B \\sim F3B \\sim F4B \\sim F5B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 F8B \\sim F9B \\sim F10B \\sim F11B \\sim F8A \\sim F9A \\sim F10A \\sim F11A \\sim F8C \\sim F9C \\sim F10C \\sim F11C: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 Uanis(P1A) = Uanis(P1B) = Uanis(P1C) Uanis(P2A) = Uanis(P2B) = Uanis(P2C) Uanis(F1A) = Uanis(F1B) = Uanis(F1C) Uanis(F6A) = Uanis(F6B) = Uanis(F6C) Uanis(F7A) = Uanis(F7B) = Uanis(F7C) Uanis(F12A) = Uanis(F12B) = Uanis(F12C) 5. Others 1*[Sof(P1B)+Sof(F1B)+Sof(F2B)+Sof(F3B)+Sof(F4B)+Sof(F5B)+Sof(F6B)]+1* [Sof(P1C)+Sof(F1C)+Sof(F2C)+Sof(F3C)+Sof(F4C)+Sof(F5C)+Sof(F6C)]+1*[Sof(P1A)+ Sof(F1A)+Sof(F2A)+Sof(F3A)+Sof(F4A)+Sof(F5A)+Sof(F6A)]=0.998 with esd of 0.001 1*[Sof(P2A)+Sof(F7A)+Sof(F8A)+Sof(F9A)+Sof(F10A)+Sof(F11A)+Sof(F12A)]+1* [Sof(P2B)+Sof(F7B)+Sof(F8B)+Sof(F9B)+Sof(F10B)+Sof(F11B)+Sof(F12B)]+1* [Sof(P2C)+Sof(F7C)+Sof(F8C)+Sof(F9C)+Sof(F10C)+Sof(F11C)+Sof(F12C)]=1.0055 with esd of 0.001 Sof(P2A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(1) Sof(P1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=FVAR(2) Sof(P1C)=Sof(F1C)=Sof(F2C)=Sof(F3C)=Sof(F4C)=Sof(F5C)=Sof(F6C)=FVAR(3) Sof(P1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(4) 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(5) 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)= 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.414* FVAR(6) Sof(P2B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=FVAR(6) Sof(P2C)=Sof(F7C)=Sof(F8C)=Sof(F9C)=Sof(F10C)=Sof(F11C)=Sof(F12C)=FVAR(7) 6.a Secondary CH2 refined with riding coordinates: C13(H13A,H13B), C19(H19A,H19B), C25(H25A,H25B), C41(H41A,H41B), C47(H47A, H47B), C53(H53A,H53B) 6.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), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C43(H43), C44(H44), C45(H45), C49(H49), C50(H50), C51(H51) 6.c Idealised Me refined as rotating group: C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C54(H54A,H54B, H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C) ; _shelx_res_file ; 2pf6-ii.res created by SHELXL-2014/7 TITL 2PF6-II-I_a.res in P-1 REM Old TITL 2PF6-II-I in P-1 #2 REM SHELXT solution in P-1 REM R1 0.160, Rweak 0.017, Alpha 0.107, Orientation as input REM Formula found by SHELXT: C64 N9 O3 F6 P2 Co2 REM ISOR 0.005 0.01 F8A F11C F8B F9A F10C F10A F11A F9B F9C F8C F10B F11B CELL 1.54184 13.275028 13.447997 16.969356 86.1955 72.6355 84.2224 ZERR 4 0.000448 0.000549 0.000542 0.003 0.0029 0.003 LATT 1 SFAC C H Co F N O P UNIT 112 116 4 24 16 8 4 DFIX 61 0.001 P1A F1A P1A F2A P1A F3A P1A F4A P1A F5A P1A F6A DFIX 61 0.001 P1B F1B P1B F2B P1B F3B P1B F4B P1B F5B P1B F6B DFIX 61 0.001 P1C F1B P1C F2C P1C F3C P1C F4C P1C F5C P1C F6C DFIX 61.414 0.001 F1A F2A F1A F3A F1A F4A F1A F5A DFIX 61.414 0.001 F6A F2A F6A F3A F6A F4A F6A F5A DFIX 61.414 0.001 F1B F2B F1B F3B F1B F4B F1B F5B DFIX 61.414 0.001 F6B F2B F6B F3B F6B F4B F6B F5B DFIX 61.414 0.001 F1C F2C F1C F3C F1C F4C F1C F5C DFIX 61.414 0.001 F6C F2C F6C F3C F6C F4C F6C F5C DFIX 61.414 0.001 F2A F3A F3A F4A F4A F5A F5A F2A DFIX 61.414 0.001 F2B F3B F3B F4B F4B F5B F5B F2B DFIX 61.414 0.001 F2C F3C F3C F4C F4C F5C F5C F2C DFIX 61 0.001 P2A F7A P2A F8A P2A F9A P2A F10A P2A F11A P2A F12A DFIX 61 0.001 P2B F7B P2B F8B P2B F9B P2B F10B P2B F11B P2B F12B DFIX 61 0.001 P2C F7C P2C F8C P2C F9C P2C F10C P2C F11C P2C F12C DFIX 61.414 0.001 F7A F8A F7A F9A F7A F10A F7A F11A DFIX 61.414 0.001 F7B F8B F7B F9B F7B F10B F7B F11B DFIX 61.414 0.001 F7C F8C F7C F9C F7C F10C F7C F11C DFIX 61.414 0.001 F12A F8A F12A F9A F12A F10A F12A F11A DFIX 61.414 0.001 F12B F8B F12B F9B F12B F10B F12B F11B DFIX 61.414 0.001 F12C F8C F12C F9C F12C F10C F12C F11C DFIX 61.414 0.001 F8A F9A F9A F10A F10A F11A F11A F8A DFIX 61.414 0.001 F8B F9B F9B F10B F10B F11B F11B F8B DFIX 61.414 0.001 F8C F9C F9C F10C F10C F11C F11C F8C DFIX -3.15 0.001 F2C C44 DFIX -3 0.005 F8A C22 FLAT P1A F2A F3A F4A F5A FLAT P1B F2B F3B F4B F5B FLAT P1C F2C F3C F4C F5C FLAT P2A F8A F9A F10A F11A FLAT P2B F8B F9B F10B F11B FLAT P2C F8C F9C F10C F11C SIMU 0.04 0.08 1.7 F2C > F5C F2A > F5A F2B > F5B SIMU 0.04 0.08 1.7 F8B > F11B F8A > F11A F8C > F11C EADP P1A P1B P1C EADP P2A P2B P2C EADP F1A F1B F1C EADP F6A F6B F6C EADP F7A F7B F7C EADP F12A F12B F12C SUMP 0.998 0.001 1 3 1 4 1 5 SUMP 1.0055 0.001 1 2 1 7 1 8 L.S. 20 PLAN -20 TEMP -143.15(10) BOND $H LIST 6 MORE -1 CONF fmap 2 acta REM REM REM WGHT 0.063400 0.869600 EXTI 0.000281 FVAR 0.38184 0.34193 0.25243 0.19995 0.54444 1.59108 0.26039 FVAR 0.40092 CO1 3 0.093088 0.263700 0.673494 11.00000 0.02890 0.02371 = 0.03103 -0.00479 -0.00812 0.00160 O1 6 0.165979 0.148390 0.601933 11.00000 0.03794 0.03253 = 0.04522 -0.00998 -0.00643 0.00559 O2 6 0.016362 0.277256 0.583272 11.00000 0.03768 0.03467 = 0.03739 -0.00639 -0.01433 -0.00099 N1 5 -0.009481 0.383706 0.735497 11.00000 0.03119 0.02642 = 0.03891 -0.00861 -0.01087 0.00234 N2 5 0.172178 0.280758 0.766880 11.00000 0.03239 0.03189 = 0.03237 0.00102 -0.01053 -0.00270 N3 5 -0.037248 0.186705 0.760604 11.00000 0.03508 0.03151 = 0.03163 -0.00495 -0.00883 -0.00768 N4 5 0.184087 0.394526 0.613538 11.00000 0.03692 0.03328 = 0.03531 0.00304 -0.01464 -0.00855 C1 1 0.128122 0.133926 0.542120 11.00000 0.03338 0.03533 = 0.04064 -0.01091 0.00355 -0.01196 C2 1 0.043543 0.208426 0.531483 11.00000 0.03613 0.04017 = 0.03263 -0.00645 -0.00283 -0.01475 C3 1 -0.009588 0.210258 0.470124 11.00000 0.05552 0.06505 = 0.04380 -0.00678 -0.01669 -0.02355 AFIX 43 H3 2 -0.063104 0.263659 0.473408 11.00000 -1.20000 AFIX 0 C4 1 0.004178 0.146812 0.406525 11.00000 0.06686 0.09584 = 0.04556 -0.01871 -0.01281 -0.03584 AFIX 43 H4 2 -0.039710 0.164548 0.371775 11.00000 -1.20000 AFIX 0 C5 1 0.071277 0.062176 0.385618 11.00000 0.05993 0.10556 = 0.05874 -0.04128 0.00265 -0.04176 AFIX 43 H5 2 0.068666 0.029802 0.338266 11.00000 -1.20000 AFIX 0 C6 1 0.141503 0.018966 0.425005 11.00000 0.05246 0.06586 = 0.07692 -0.04515 0.02503 -0.02855 AFIX 43 H6 2 0.178924 -0.041590 0.402488 11.00000 -1.20000 AFIX 0 C7 1 0.167131 0.050059 0.493702 11.00000 0.03804 0.04287 = 0.06646 -0.02399 0.00960 -0.01235 AFIX 43 H7 2 0.219428 0.007222 0.509948 11.00000 -1.20000 AFIX 0 C8 1 0.270639 0.245431 0.766509 11.00000 0.03666 0.04095 = 0.03404 0.00548 -0.01121 0.00255 C9 1 0.328158 0.294892 0.805903 11.00000 0.03663 0.05789 = 0.04724 0.00805 -0.02014 -0.00074 AFIX 43 H9 2 0.398443 0.269908 0.803691 11.00000 -1.20000 AFIX 0 C10 1 0.283203 0.379915 0.848014 11.00000 0.04984 0.05232 = 0.05385 -0.00060 -0.02870 -0.01071 AFIX 43 H10 2 0.322190 0.414394 0.874630 11.00000 -1.20000 AFIX 0 C11 1 0.180565 0.414526 0.851095 11.00000 0.04618 0.04070 = 0.04575 -0.00512 -0.02026 -0.00484 AFIX 43 H11 2 0.146999 0.472105 0.880941 11.00000 -1.20000 AFIX 0 C12 1 0.127829 0.363240 0.809619 11.00000 0.03673 0.03097 = 0.03367 -0.00182 -0.01151 -0.00315 C13 1 0.013819 0.395323 0.814472 11.00000 0.03581 0.03704 = 0.04084 -0.01605 -0.01132 0.00083 AFIX 23 H13A 2 -0.033042 0.354897 0.858645 11.00000 -1.20000 H13B 2 -0.002070 0.466270 0.829570 11.00000 -1.20000 AFIX 0 C14 1 -0.039792 0.091417 0.790636 11.00000 0.05005 0.03616 = 0.03563 -0.00164 -0.01643 -0.01241 C15 1 -0.132755 0.058024 0.845522 11.00000 0.06605 0.05106 = 0.03734 0.00560 -0.02056 -0.02959 AFIX 43 H15 2 -0.134389 -0.009727 0.865321 11.00000 -1.20000 AFIX 0 C16 1 -0.221306 0.123292 0.870580 11.00000 0.04628 0.07736 = 0.03410 -0.00295 -0.01040 -0.02918 AFIX 43 H16 2 -0.284304 0.101185 0.908278 11.00000 -1.20000 AFIX 0 C17 1 -0.218577 0.220963 0.840908 11.00000 0.03303 0.06458 = 0.03326 -0.01160 -0.01009 -0.01119 AFIX 43 H17 2 -0.279042 0.267414 0.857918 11.00000 -1.20000 AFIX 0 C18 1 -0.125347 0.249853 0.785561 11.00000 0.02994 0.04264 = 0.03073 -0.01041 -0.01023 -0.00664 C19 1 -0.117778 0.354999 0.749619 11.00000 0.02790 0.03871 = 0.04322 -0.01336 -0.01041 0.00339 AFIX 23 H19A 2 -0.135499 0.359384 0.696743 11.00000 -1.20000 H19B 2 -0.168945 0.401334 0.788101 11.00000 -1.20000 AFIX 0 C20 1 0.286142 0.397794 0.569740 11.00000 0.04062 0.05640 = 0.03379 0.00109 -0.01157 -0.01755 C21 1 0.331531 0.489297 0.550227 11.00000 0.06222 0.07813 = 0.04417 -0.00550 -0.00703 -0.04214 AFIX 43 H21 2 0.403505 0.490638 0.518009 11.00000 -1.20000 AFIX 0 C22 1 0.273855 0.575399 0.576816 11.00000 0.09619 0.05743 = 0.05164 -0.00002 -0.01382 -0.04695 AFIX 43 H22 2 0.305217 0.637200 0.564429 11.00000 -1.20000 AFIX 0 C23 1 0.168799 0.572968 0.622211 11.00000 0.08004 0.03554 = 0.04943 0.00061 -0.02240 -0.01878 AFIX 43 H23 2 0.126807 0.632733 0.641887 11.00000 -1.20000 AFIX 0 C24 1 0.125910 0.481219 0.638457 11.00000 0.05107 0.02977 = 0.04193 0.00302 -0.02133 -0.00811 C25 1 0.009903 0.474291 0.680384 11.00000 0.04679 0.02457 = 0.05961 -0.00241 -0.02081 0.00404 AFIX 23 H25A 2 -0.019229 0.534404 0.713122 11.00000 -1.20000 H25B 2 -0.027480 0.472765 0.638032 11.00000 -1.20000 AFIX 0 C26 1 0.316575 0.149465 0.725088 11.00000 0.04810 0.04959 = 0.04597 -0.00360 -0.01603 0.01593 AFIX 137 H26A 2 0.309510 0.094503 0.766770 11.00000 -1.50000 H26B 2 0.391674 0.154415 0.695524 11.00000 -1.50000 H26C 2 0.278637 0.136605 0.685832 11.00000 -1.50000 AFIX 0 C27 1 0.060307 0.024130 0.765668 11.00000 0.06132 0.02876 = 0.06527 0.00619 -0.01960 -0.00553 AFIX 137 H27A 2 0.088013 0.025014 0.705261 11.00000 -1.50000 H27B 2 0.045727 -0.044224 0.786642 11.00000 -1.50000 H27C 2 0.112771 0.047510 0.788740 11.00000 -1.50000 AFIX 0 C28 1 0.350552 0.302715 0.540931 11.00000 0.03612 0.07119 = 0.04534 -0.00050 -0.00472 -0.00685 AFIX 137 H28A 2 0.305030 0.247213 0.555180 11.00000 -1.50000 H28B 2 0.406811 0.290686 0.567775 11.00000 -1.50000 H28C 2 0.382197 0.307685 0.480881 11.00000 -1.50000 AFIX 0 CO2 3 0.449744 0.798223 0.832271 11.00000 0.02892 0.02826 = 0.02656 0.00143 -0.01081 -0.00894 O3 6 0.341026 0.703800 0.887906 11.00000 0.03565 0.04157 = 0.03372 0.00382 -0.01323 -0.01730 O4 6 0.499074 0.746755 0.934646 11.00000 0.03497 0.03110 = 0.03121 0.00431 -0.01372 -0.01079 N5 5 0.581749 0.884014 0.788479 11.00000 0.03243 0.02839 = 0.03397 0.00317 -0.01464 -0.01035 N6 5 0.420473 0.850905 0.716817 11.00000 0.03092 0.02926 = 0.02991 -0.00179 -0.01265 -0.00301 N7 5 0.385857 0.942287 0.890901 11.00000 0.04145 0.03054 = 0.02952 -0.00228 -0.01553 -0.00269 N8 5 0.573121 0.690663 0.747340 11.00000 0.03721 0.02812 = 0.03104 0.00280 -0.01283 -0.00382 C29 1 0.354704 0.653872 0.951636 11.00000 0.03441 0.02814 = 0.02582 -0.00552 -0.00379 -0.00562 C30 1 0.444767 0.678464 0.978133 11.00000 0.03321 0.02388 = 0.02604 -0.00334 -0.00469 -0.00207 C31 1 0.474065 0.633673 1.046804 11.00000 0.03758 0.03347 = 0.03133 -0.00005 -0.00790 0.00079 AFIX 43 H31 2 0.532924 0.659929 1.056518 11.00000 -1.20000 AFIX 0 C32 1 0.430926 0.557596 1.102388 11.00000 0.04604 0.03733 = 0.03418 0.00517 -0.00430 0.00751 AFIX 43 H32 2 0.464372 0.540830 1.144358 11.00000 -1.20000 AFIX 0 C33 1 0.346949 0.502445 1.106217 11.00000 0.04964 0.03020 = 0.03829 0.00702 0.00528 0.00199 AFIX 43 H33 2 0.332930 0.450649 1.147911 11.00000 -1.20000 AFIX 0 C34 1 0.281542 0.514405 1.056263 11.00000 0.04577 0.02848 = 0.04318 -0.00328 0.00924 -0.00975 AFIX 43 H34 2 0.226990 0.470113 1.068828 11.00000 -1.20000 AFIX 0 C35 1 0.283414 0.581973 0.989829 11.00000 0.03841 0.03330 = 0.03623 -0.00685 -0.00108 -0.01097 AFIX 43 H35 2 0.227144 0.578972 0.966431 11.00000 -1.20000 AFIX 0 C36 1 0.349766 0.823146 0.681380 11.00000 0.03638 0.03102 = 0.03757 -0.00337 -0.01942 -0.00102 C37 1 0.365299 0.837265 0.596593 11.00000 0.05788 0.03515 = 0.04418 0.00098 -0.03123 -0.00690 AFIX 43 H37 2 0.313810 0.818945 0.572812 11.00000 -1.20000 AFIX 0 C38 1 0.455007 0.877649 0.547421 11.00000 0.07265 0.04060 = 0.03474 0.00802 -0.02508 -0.01424 AFIX 43 H38 2 0.467603 0.884894 0.489293 11.00000 -1.20000 AFIX 0 C39 1 0.526971 0.907707 0.584007 11.00000 0.05476 0.03932 = 0.03507 0.00775 -0.01473 -0.01267 AFIX 43 H39 2 0.589528 0.936107 0.551475 11.00000 -1.20000 AFIX 0 C40 1 0.505719 0.895454 0.668819 11.00000 0.03739 0.02405 = 0.03235 0.00332 -0.01302 -0.00281 C41 1 0.575458 0.938860 0.710991 11.00000 0.03557 0.03199 = 0.03546 0.00661 -0.01296 -0.01167 AFIX 23 H41A 2 0.647808 0.939511 0.672145 11.00000 -1.20000 H41B 2 0.548442 1.009090 0.723753 11.00000 -1.20000 AFIX 0 C42 1 0.284737 0.978057 0.925185 11.00000 0.04654 0.03965 = 0.02819 -0.00149 -0.01300 0.00191 C43 1 0.260950 1.072393 0.959749 11.00000 0.06202 0.04130 = 0.03058 -0.00238 -0.00852 0.00791 AFIX 43 H43 2 0.189298 1.096745 0.983927 11.00000 -1.20000 AFIX 0 C44 1 0.341999 1.130025 0.958606 11.00000 0.07988 0.03078 = 0.03791 -0.00346 -0.01178 -0.00444 AFIX 43 H44 2 0.326675 1.193758 0.982525 11.00000 -1.20000 AFIX 0 C45 1 0.445796 1.093578 0.922125 11.00000 0.07381 0.03263 = 0.03993 -0.00238 -0.01825 -0.01297 AFIX 43 H45 2 0.502832 1.132203 0.919698 11.00000 -1.20000 AFIX 0 C46 1 0.464716 0.999263 0.889138 11.00000 0.05198 0.03032 = 0.03091 0.00052 -0.01852 -0.00985 C47 1 0.575840 0.954626 0.852820 11.00000 0.04487 0.03665 = 0.04264 -0.00029 -0.02265 -0.01471 AFIX 23 H47A 2 0.622457 1.008705 0.828567 11.00000 -1.20000 H47B 2 0.601534 0.919225 0.897089 11.00000 -1.20000 AFIX 0 C48 1 0.563172 0.608056 0.710074 11.00000 0.05364 0.02900 = 0.03280 0.00205 -0.01874 -0.00053 C49 1 0.650638 0.557574 0.656349 11.00000 0.07070 0.03994 = 0.04276 -0.00752 -0.02097 0.01129 AFIX 43 H49 2 0.642676 0.497908 0.632619 11.00000 -1.20000 AFIX 0 C50 1 0.748477 0.593695 0.637490 11.00000 0.05684 0.06058 = 0.04948 -0.00926 -0.01063 0.02047 AFIX 43 H50 2 0.808178 0.560173 0.599913 11.00000 -1.20000 AFIX 0 C51 1 0.758994 0.679266 0.673787 11.00000 0.03840 0.05883 = 0.04793 0.00317 -0.00752 0.00542 AFIX 43 H51 2 0.825600 0.706404 0.661191 11.00000 -1.20000 AFIX 0 C52 1 0.669841 0.724728 0.729170 11.00000 0.03444 0.03543 = 0.03486 0.00529 -0.01177 0.00068 C53 1 0.677311 0.813616 0.775605 11.00000 0.02808 0.03885 = 0.04734 0.00457 -0.01460 -0.00809 AFIX 23 H53A 2 0.686541 0.790609 0.829854 11.00000 -1.20000 H53B 2 0.740222 0.848449 0.744291 11.00000 -1.20000 AFIX 0 C54 1 0.253252 0.776860 0.734830 11.00000 0.03365 0.05745 = 0.04405 -0.00884 -0.01696 -0.00885 AFIX 137 H54A 2 0.264011 0.754784 0.788158 11.00000 -1.50000 H54B 2 0.240804 0.719251 0.707572 11.00000 -1.50000 H54C 2 0.191796 0.826261 0.743731 11.00000 -1.50000 AFIX 0 C55 1 0.198916 0.913765 0.926053 11.00000 0.03890 0.06164 = 0.04226 -0.01280 -0.01468 0.00351 AFIX 137 H55A 2 0.198039 0.905767 0.869285 11.00000 -1.50000 H55B 2 0.130405 0.945350 0.958044 11.00000 -1.50000 H55C 2 0.212012 0.848010 0.951401 11.00000 -1.50000 AFIX 0 C56 1 0.455655 0.572632 0.726242 11.00000 0.06240 0.03694 = 0.05137 -0.00629 -0.02577 -0.01178 AFIX 137 H56A 2 0.413489 0.586970 0.783041 11.00000 -1.50000 H56B 2 0.462185 0.500398 0.718706 11.00000 -1.50000 H56C 2 0.420656 0.607254 0.687601 11.00000 -1.50000 AFIX 0 PART 2 P1C 7 0.936432 0.711571 0.866659 41.00000 0.03775 0.02429 = 0.04372 -0.00433 -0.00707 -0.00747 F1C 4 0.994139 0.774961 0.913242 41.00000 0.08068 0.04201 = 0.09856 -0.00716 -0.05072 -0.01741 F2C 4 0.826712 0.736279 0.935324 41.00000 0.08532 0.08725 = 0.06644 -0.02782 0.01375 0.01324 F3C 4 0.959151 0.613935 0.919020 41.00000 0.11415 0.03858 = 0.06206 -0.01623 -0.04210 0.01545 F4C 4 1.045951 0.686690 0.797783 41.00000 0.04219 0.11700 = 0.12558 0.00137 0.01198 -0.00952 F5C 4 0.913514 0.809025 0.814090 41.00000 0.14804 0.05778 = 0.08125 0.02662 -0.02206 -0.03207 F6C 4 0.878534 0.648054 0.819851 41.00000 0.06441 0.04848 = 0.05962 -0.01240 -0.01312 -0.02375 P2B 7 0.347958 0.755011 0.346355 71.00000 0.03808 0.03623 = 0.04035 0.00078 -0.01800 -0.00537 F7B 4 0.444331 0.687042 0.364645 71.00000 0.04877 0.05259 = 0.08569 0.02603 -0.03570 -0.01178 F8B 4 0.319529 0.663845 0.304116 71.00000 0.06086 0.04720 = 0.09914 0.00677 -0.02556 -0.02222 F9B 4 0.423983 0.790220 0.259511 71.00000 0.06109 0.04265 = 0.07030 0.02055 -0.00835 -0.01350 F10B 4 0.376465 0.846160 0.388591 71.00000 0.15606 0.06285 = 0.08737 0.03345 -0.09640 -0.06070 F11B 4 0.271986 0.719803 0.433245 71.00000 0.06081 0.11319 = 0.06345 0.01644 -0.00632 -0.02102 F12B 4 0.251515 0.822853 0.328130 71.00000 0.06213 0.06900 = 0.05342 -0.02537 -0.03231 0.02707 PART 0 PART 1 P2A 7 0.356090 0.757338 0.341067 21.00000 0.03808 0.03623 = 0.04035 0.00078 -0.01800 -0.00537 F7A 4 0.463401 0.702138 0.351561 21.00000 0.04877 0.05259 = 0.08569 0.02603 -0.03570 -0.01178 F8A 4 0.290319 0.694857 0.419073 21.00000 0.07437 0.09186 = 0.05950 0.02871 0.02630 0.00808 F9A 4 0.362401 0.842261 0.399984 21.00000 0.15302 0.07538 = 0.09090 -0.04597 -0.09414 0.02625 F10A 4 0.421937 0.819791 0.263090 21.00000 0.06525 0.01713 = 0.08647 0.02062 -0.01907 -0.01450 F11A 4 0.349878 0.672392 0.282172 21.00000 0.03827 0.02645 = 0.05588 -0.01112 -0.01170 -0.00648 F12A 4 0.248787 0.812457 0.330618 21.00000 0.06213 0.06900 = 0.05342 -0.02537 -0.03231 0.02707 PART 0 PART 3 P1A 7 0.940632 0.725596 0.865530 51.00000 0.03775 0.02429 = 0.04372 -0.00433 -0.00707 -0.00747 F1A 4 1.001622 0.800936 0.899143 51.00000 0.08068 0.04201 = 0.09856 -0.00716 -0.05072 -0.01741 F2A 4 0.879786 0.692067 0.957647 51.00000 0.11171 0.07443 = 0.04432 0.00823 -0.00646 -0.02421 F3A 4 1.032491 0.639668 0.864268 51.00000 0.09266 0.05529 = 0.13591 -0.02837 -0.04851 0.03678 F4A 4 1.001259 0.759018 0.773122 51.00000 0.06502 0.10966 = 0.06568 0.00475 0.00786 -0.03748 F5A 4 0.848564 0.811416 0.866500 51.00000 0.05834 0.04752 = 0.07970 -0.01295 -0.03739 0.00823 F6A 4 0.879456 0.650398 0.831433 51.00000 0.06441 0.04848 = 0.05962 -0.01240 -0.01312 -0.02375 PART 0 PART 1 P1B 7 0.940768 0.713734 0.860319 31.00000 0.03775 0.02429 = 0.04372 -0.00433 -0.00707 -0.00747 F1B 4 1.004464 0.783841 0.896505 31.00000 0.08068 0.04201 = 0.09856 -0.00716 -0.05072 -0.01741 F2B 4 0.918918 0.645522 0.942858 31.00000 0.08314 0.04827 = 0.04318 0.01124 -0.02279 -0.02038 F3B 4 1.047209 0.645880 0.821283 31.00000 0.03433 0.03916 = 0.10035 -0.03032 -0.00735 -0.00555 F4B 4 0.962517 0.781903 0.777650 31.00000 0.08434 0.06519 = 0.03639 0.02211 -0.01347 -0.05093 F5B 4 0.834224 0.781535 0.899248 31.00000 0.04400 0.06903 = 0.04586 -0.02764 -0.01190 0.01973 F6B 4 0.876986 0.643705 0.823917 31.00000 0.06441 0.04848 = 0.05962 -0.01240 -0.01312 -0.02375 PART 0 PART 3 P2C 7 0.353034 0.753718 0.354545 81.00000 0.03808 0.03623 = 0.04035 0.00078 -0.01800 -0.00537 F7C 4 0.415845 0.673873 0.399874 81.00000 0.04877 0.05259 = 0.08569 0.02603 -0.03570 -0.01178 F8C 4 0.259763 0.682161 0.371978 81.00000 0.03870 0.07047 = 0.11703 -0.02514 -0.03386 -0.01213 F9C 4 0.409900 0.702028 0.269091 81.00000 0.08498 0.06968 = 0.05342 -0.02365 -0.00850 0.02934 F10C 4 0.446371 0.825214 0.337202 81.00000 0.07132 0.04211 = 0.11073 0.02074 -0.01233 -0.02639 F11C 4 0.296163 0.805353 0.440044 81.00000 0.07236 0.06713 = 0.03907 -0.01362 -0.02432 0.00467 F12C 4 0.290343 0.833585 0.309229 81.00000 0.06213 0.06900 = 0.05342 -0.02537 -0.03231 0.02707 HKLF 4 REM 2PF6-II-I_a.res in P-1 REM R1 = 0.0403 for 10215 Fo > 4sig(Fo) and 0.0469 for all 11562 data REM 951 parameters refined using 369 restraints END WGHT 0.0634 0.8696 REM Highest difference peak 1.192, deepest hole -0.466, 1-sigma level 0.055 Q1 1 0.1081 0.5846 0.4649 11.00000 0.05 1.19 Q2 1 0.0418 0.5475 0.4853 11.00000 0.05 1.14 Q3 1 0.9602 0.6951 0.9045 11.00000 0.05 0.39 Q4 1 0.9984 0.8031 0.8793 11.00000 0.05 0.39 Q5 1 0.3364 0.8430 0.2971 11.00000 0.05 0.35 Q6 1 0.3216 0.8545 0.3128 11.00000 0.05 0.30 Q7 1 0.0531 0.1056 0.4067 11.00000 0.05 0.28 Q8 1 0.1652 -0.0258 0.4590 11.00000 0.05 0.27 Q9 1 0.4198 0.7379 0.8569 11.00000 0.05 0.27 Q10 1 0.1907 0.0146 0.5214 11.00000 0.05 0.25 Q11 1 0.5327 0.8531 0.7979 11.00000 0.05 0.24 Q12 1 0.4159 0.8583 0.3805 11.00000 0.05 0.24 Q13 1 0.2158 0.5790 0.5759 11.00000 0.05 0.23 Q14 1 0.0369 0.1699 0.4585 11.00000 0.05 0.23 Q15 1 0.9033 0.7899 0.8034 11.00000 0.05 0.23 Q16 1 0.6717 0.7613 0.7489 11.00000 0.05 0.23 Q17 1 0.9165 0.6211 0.9241 11.00000 0.05 0.22 Q18 1 0.9030 0.7409 0.9936 11.00000 0.05 0.22 Q19 1 0.8617 0.7776 0.8738 11.00000 0.05 0.21 Q20 1 0.3937 0.6670 0.9693 11.00000 0.05 0.21 ; _shelx_res_checksum 46214 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_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 Co1 Co 0.09309(3) 0.26370(2) 0.67349(2) 0.02813(9) Uani 1 1 d . . . . . O1 O 0.16598(13) 0.14839(12) 0.60193(11) 0.0400(4) Uani 1 1 d . . . . . O2 O 0.01636(13) 0.27726(12) 0.58327(10) 0.0358(3) Uani 1 1 d . . . . . N1 N -0.00948(15) 0.38371(13) 0.73550(12) 0.0320(4) Uani 1 1 d . . . . . N2 N 0.17218(15) 0.28076(14) 0.76688(11) 0.0321(4) Uani 1 1 d . . . . . N3 N -0.03725(15) 0.18671(14) 0.76060(11) 0.0324(4) Uani 1 1 d . . . . . N4 N 0.18409(15) 0.39453(14) 0.61354(12) 0.0341(4) Uani 1 1 d . . . . . C1 C 0.12812(18) 0.13393(18) 0.54212(15) 0.0385(5) Uani 1 1 d . . . . . C2 C 0.04354(19) 0.20843(18) 0.53148(14) 0.0369(5) Uani 1 1 d . . . . . C3 C -0.0096(2) 0.2103(2) 0.47012(17) 0.0528(7) Uani 1 1 d . . . . . H3 H -0.0631 0.2637 0.4734 0.063 Uiso 1 1 calc R . . . . C4 C 0.0042(3) 0.1468(3) 0.40652(19) 0.0674(10) Uani 1 1 d . . . . . H4 H -0.0397 0.1645 0.3718 0.081 Uiso 1 1 calc R . . . . C5 C 0.0713(3) 0.0622(3) 0.3856(2) 0.0749(12) Uani 1 1 d . . . . . H5 H 0.0687 0.0298 0.3383 0.090 Uiso 1 1 calc R . . . . C6 C 0.1415(3) 0.0190(3) 0.4250(2) 0.0711(11) Uani 1 1 d . . . . . H6 H 0.1789 -0.0416 0.4025 0.085 Uiso 1 1 calc R . . . . C7 C 0.1671(2) 0.0501(2) 0.4937(2) 0.0529(7) Uani 1 1 d . . . . . H7 H 0.2194 0.0072 0.5099 0.064 Uiso 1 1 calc R . . . . C8 C 0.27064(19) 0.24543(18) 0.76651(14) 0.0378(5) Uani 1 1 d . . . . . C9 C 0.3282(2) 0.2949(2) 0.80590(17) 0.0462(6) Uani 1 1 d . . . . . H9 H 0.3984 0.2699 0.8037 0.055 Uiso 1 1 calc R . . . . C10 C 0.2832(2) 0.3799(2) 0.84801(18) 0.0487(6) Uani 1 1 d . . . . . H10 H 0.3222 0.4144 0.8746 0.058 Uiso 1 1 calc R . . . . C11 C 0.1806(2) 0.41453(19) 0.85109(16) 0.0425(5) Uani 1 1 d . . . . . H11 H 0.1470 0.4721 0.8809 0.051 Uiso 1 1 calc R . . . . C12 C 0.12783(18) 0.36324(16) 0.80962(14) 0.0335(4) Uani 1 1 d . . . . . C13 C 0.01382(19) 0.39532(18) 0.81447(15) 0.0375(5) Uani 1 1 d . . . . . H13A H -0.0330 0.3549 0.8586 0.045 Uiso 1 1 calc R . . . . H13B H -0.0021 0.4663 0.8296 0.045 Uiso 1 1 calc R . . . . C14 C -0.0398(2) 0.09142(18) 0.79064(15) 0.0391(5) Uani 1 1 d . . . . . C15 C -0.1328(2) 0.0580(2) 0.84552(16) 0.0489(6) Uani 1 1 d . . . . . H15 H -0.1344 -0.0097 0.8653 0.059 Uiso 1 1 calc R . . . . C16 C -0.2213(2) 0.1233(2) 0.87058(16) 0.0512(7) Uani 1 1 d . . . . . H16 H -0.2843 0.1012 0.9083 0.061 Uiso 1 1 calc R . . . . C17 C -0.21858(19) 0.2210(2) 0.84091(15) 0.0426(5) Uani 1 1 d . . . . . H17 H -0.2790 0.2674 0.8579 0.051 Uiso 1 1 calc R . . . . C18 C -0.12535(17) 0.24985(18) 0.78556(13) 0.0335(4) Uani 1 1 d . . . . . C19 C -0.11778(17) 0.35500(18) 0.74962(15) 0.0365(5) Uani 1 1 d . . . . . H19A H -0.1355 0.3594 0.6967 0.044 Uiso 1 1 calc R . . . . H19B H -0.1689 0.4013 0.7881 0.044 Uiso 1 1 calc R . . . . C20 C 0.2861(2) 0.3978(2) 0.56974(15) 0.0426(5) Uani 1 1 d . . . . . C21 C 0.3315(3) 0.4893(3) 0.55023(18) 0.0607(8) Uani 1 1 d . . . . . H21 H 0.4035 0.4906 0.5180 0.073 Uiso 1 1 calc R . . . . C22 C 0.2739(3) 0.5754(2) 0.57682(19) 0.0674(10) Uani 1 1 d D . . . . H22 H 0.3052 0.6372 0.5644 0.081 Uiso 1 1 calc R . . . . C23 C 0.1688(3) 0.5730(2) 0.62221(18) 0.0534(7) Uani 1 1 d . . . . . H23 H 0.1268 0.6327 0.6419 0.064 Uiso 1 1 calc R . . . . C24 C 0.1259(2) 0.48122(17) 0.63846(15) 0.0391(5) Uani 1 1 d . . . . . C25 C 0.0099(2) 0.47429(17) 0.68038(17) 0.0430(5) Uani 1 1 d . . . . . H25A H -0.0192 0.5344 0.7131 0.052 Uiso 1 1 calc R . . . . H25B H -0.0275 0.4728 0.6380 0.052 Uiso 1 1 calc R . . . . C26 C 0.3166(2) 0.1495(2) 0.72509(17) 0.0487(6) Uani 1 1 d . . . . . H26A H 0.3095 0.0945 0.7668 0.073 Uiso 1 1 calc GR . . . . H26B H 0.3917 0.1544 0.6955 0.073 Uiso 1 1 calc GR . . . . H26C H 0.2786 0.1366 0.6858 0.073 Uiso 1 1 calc GR . . . . C27 C 0.0603(2) 0.02413(19) 0.7657(2) 0.0518(6) Uani 1 1 d . . . . . H27A H 0.0880 0.0250 0.7053 0.078 Uiso 1 1 calc GR . . . . H27B H 0.0457 -0.0442 0.7866 0.078 Uiso 1 1 calc GR . . . . H27C H 0.1128 0.0475 0.7887 0.078 Uiso 1 1 calc GR . . . . C28 C 0.3506(2) 0.3027(2) 0.54093(18) 0.0524(7) Uani 1 1 d . . . . . H28A H 0.3050 0.2472 0.5552 0.079 Uiso 1 1 calc GR . . . . H28B H 0.4068 0.2907 0.5678 0.079 Uiso 1 1 calc GR . . . . H28C H 0.3822 0.3077 0.4809 0.079 Uiso 1 1 calc GR . . . . Co2 Co 0.44974(3) 0.79822(2) 0.83227(2) 0.02698(9) Uani 1 1 d . . . . . O3 O 0.34103(13) 0.70380(12) 0.88791(10) 0.0356(3) Uani 1 1 d . . . . . O4 O 0.49907(12) 0.74675(11) 0.93465(9) 0.0312(3) Uani 1 1 d . . . . . N5 N 0.58175(14) 0.88401(13) 0.78848(11) 0.0302(4) Uani 1 1 d . . . . . N6 N 0.42047(14) 0.85090(13) 0.71682(11) 0.0292(3) Uani 1 1 d . . . . . N7 N 0.38586(16) 0.94229(14) 0.89090(11) 0.0327(4) Uani 1 1 d . . . . . N8 N 0.57312(15) 0.69066(13) 0.74734(11) 0.0316(4) Uani 1 1 d . . . . . C29 C 0.35470(17) 0.65387(15) 0.95164(12) 0.0301(4) Uani 1 1 d . . . . . C30 C 0.44477(17) 0.67846(15) 0.97813(12) 0.0285(4) Uani 1 1 d . . . . . C31 C 0.47406(19) 0.63367(17) 1.04680(14) 0.0349(4) Uani 1 1 d . . . . . H31 H 0.5329 0.6599 1.0565 0.042 Uiso 1 1 calc R . . . . C32 C 0.4309(2) 0.55760(18) 1.10239(15) 0.0419(5) Uani 1 1 d . . . . . H32 H 0.4644 0.5408 1.1444 0.050 Uiso 1 1 calc R . . . . C33 C 0.3469(2) 0.50244(18) 1.10622(15) 0.0441(6) Uani 1 1 d . . . . . H33 H 0.3329 0.4506 1.1479 0.053 Uiso 1 1 calc R . . . . C34 C 0.2815(2) 0.51440(17) 1.05626(16) 0.0435(6) Uani 1 1 d . . . . . H34 H 0.2270 0.4701 1.0688 0.052 Uiso 1 1 calc R . . . . C35 C 0.28341(19) 0.58197(17) 0.98983(14) 0.0373(5) Uani 1 1 d . . . . . H35 H 0.2271 0.5790 0.9664 0.045 Uiso 1 1 calc R . . . . C36 C 0.34977(18) 0.82315(16) 0.68138(14) 0.0331(4) Uani 1 1 d . . . . . C37 C 0.3653(2) 0.83726(18) 0.59659(16) 0.0421(5) Uani 1 1 d . . . . . H37 H 0.3138 0.8189 0.5728 0.050 Uiso 1 1 calc R . . . . C38 C 0.4550(2) 0.8776(2) 0.54742(16) 0.0471(6) Uani 1 1 d . . . . . H38 H 0.4676 0.8849 0.4893 0.056 Uiso 1 1 calc R . . . . C39 C 0.5270(2) 0.90771(19) 0.58401(15) 0.0425(5) Uani 1 1 d . . . . . H39 H 0.5895 0.9361 0.5515 0.051 Uiso 1 1 calc R . . . . C40 C 0.50572(18) 0.89545(15) 0.66882(13) 0.0308(4) Uani 1 1 d . . . . . C41 C 0.57546(18) 0.93886(17) 0.71099(14) 0.0335(4) Uani 1 1 d . . . . . H41A H 0.6478 0.9395 0.6721 0.040 Uiso 1 1 calc R . . . . H41B H 0.5484 1.0091 0.7238 0.040 Uiso 1 1 calc R . . . . C42 C 0.2847(2) 0.97806(18) 0.92518(14) 0.0381(5) Uani 1 1 d . . . . . C43 C 0.2610(2) 1.0724(2) 0.95975(15) 0.0466(6) Uani 1 1 d . . . . . H43 H 0.1893 1.0967 0.9839 0.056 Uiso 1 1 calc R . . . . C44 C 0.3420(3) 1.13003(19) 0.95861(16) 0.0507(7) Uani 1 1 d D . . . . H44 H 0.3267 1.1938 0.9825 0.061 Uiso 1 1 calc R . . . . C45 C 0.4458(3) 1.09358(19) 0.92212(16) 0.0478(6) Uani 1 1 d . . . . . H45 H 0.5028 1.1322 0.9197 0.057 Uiso 1 1 calc R . . . . C46 C 0.4647(2) 0.99926(17) 0.88914(14) 0.0360(5) Uani 1 1 d . . . . . C47 C 0.5758(2) 0.95463(18) 0.85282(15) 0.0385(5) Uani 1 1 d . . . . . H47A H 0.6225 1.0087 0.8286 0.046 Uiso 1 1 calc R . . . . H47B H 0.6015 0.9192 0.8971 0.046 Uiso 1 1 calc R . . . . C48 C 0.5632(2) 0.60806(17) 0.71007(14) 0.0375(5) Uani 1 1 d . . . . . C49 C 0.6506(3) 0.5576(2) 0.65635(17) 0.0510(7) Uani 1 1 d . . . . . H49 H 0.6427 0.4979 0.6326 0.061 Uiso 1 1 calc R . . . . C50 C 0.7485(3) 0.5937(2) 0.63749(19) 0.0582(8) Uani 1 1 d . . . . . H50 H 0.8082 0.5602 0.5999 0.070 Uiso 1 1 calc R . . . . C51 C 0.7590(2) 0.6793(2) 0.67379(17) 0.0504(6) Uani 1 1 d . . . . . H51 H 0.8256 0.7064 0.6612 0.061 Uiso 1 1 calc R . . . . C52 C 0.66984(18) 0.72473(17) 0.72917(14) 0.0351(5) Uani 1 1 d . . . . . C53 C 0.67731(18) 0.81362(18) 0.77560(15) 0.0372(5) Uani 1 1 d . . . . . H53A H 0.6865 0.7906 0.8299 0.045 Uiso 1 1 calc R . . . . H53B H 0.7402 0.8484 0.7443 0.045 Uiso 1 1 calc R . . . . C54 C 0.25325(19) 0.7769(2) 0.73483(16) 0.0432(5) Uani 1 1 d . . . . . H54A H 0.2640 0.7548 0.7882 0.065 Uiso 1 1 calc GR . . . . H54B H 0.2408 0.7193 0.7076 0.065 Uiso 1 1 calc GR . . . . H54C H 0.1918 0.8263 0.7437 0.065 Uiso 1 1 calc GR . . . . C55 C 0.1989(2) 0.9138(2) 0.92605(16) 0.0470(6) Uani 1 1 d . . . . . H55A H 0.1980 0.9058 0.8693 0.071 Uiso 1 1 calc GR . . . . H55B H 0.1304 0.9453 0.9580 0.071 Uiso 1 1 calc GR . . . . H55C H 0.2120 0.8480 0.9514 0.071 Uiso 1 1 calc GR . . . . C56 C 0.4557(2) 0.57263(19) 0.72624(17) 0.0475(6) Uani 1 1 d . . . . . H56A H 0.4135 0.5870 0.7830 0.071 Uiso 1 1 calc GR . . . . H56B H 0.4622 0.5004 0.7187 0.071 Uiso 1 1 calc GR . . . . H56C H 0.4207 0.6073 0.6876 0.071 Uiso 1 1 calc GR . . . . P1C P 0.9364(4) 0.7116(4) 0.8667(3) 0.0358(3) Uani 0.200(8) 1 d D . P A 2 F1C F 0.9941(7) 0.7750(6) 0.9132(6) 0.0673(8) Uani 0.200(8) 1 d D . P A 2 F2C F 0.8267(5) 0.7363(8) 0.9353(6) 0.088(5) Uani 0.200(8) 1 d D U P A 2 F3C F 0.9592(9) 0.6139(5) 0.9190(6) 0.069(5) Uani 0.200(8) 1 d D U P A 2 F4C F 1.0460(6) 0.6867(9) 0.7978(5) 0.103(7) Uani 0.200(8) 1 d D U P A 2 F5C F 0.9135(10) 0.8090(6) 0.8141(7) 0.098(6) Uani 0.200(8) 1 d D U P A 2 F6C F 0.8785(7) 0.6481(6) 0.8199(5) 0.0568(5) Uani 0.200(8) 1 d D . P A 2 P2B P 0.3480(5) 0.7550(4) 0.3464(3) 0.0367(2) Uani 0.260(10) 1 d D . P B 2 F7B F 0.4443(6) 0.6870(6) 0.3646(6) 0.0597(9) Uani 0.260(10) 1 d D . P B 2 F8B F 0.3195(9) 0.6638(6) 0.3041(6) 0.068(4) Uani 0.260(10) 1 d D U P B 2 F9B F 0.4240(6) 0.7902(8) 0.2595(4) 0.061(3) Uani 0.260(10) 1 d D U P B 2 F10B F 0.3765(9) 0.8462(5) 0.3886(6) 0.087(6) Uani 0.260(10) 1 d D U P B 2 F11B F 0.2720(6) 0.7198(8) 0.4332(4) 0.082(4) Uani 0.260(10) 1 d D U P B 2 F12B F 0.2515(6) 0.8229(7) 0.3281(5) 0.0594(11) Uani 0.260(10) 1 d D . P B 2 P2A P 0.3561(4) 0.7573(3) 0.3411(2) 0.0367(2) Uani 0.342(10) 1 d D . P C 1 F7A F 0.4634(4) 0.7021(4) 0.3516(4) 0.0597(9) Uani 0.342(10) 1 d D . P C 1 F8A F 0.2903(5) 0.6949(6) 0.4191(3) 0.088(3) Uani 0.342(10) 1 d D U P C 1 F9A F 0.3624(7) 0.8423(4) 0.4000(4) 0.094(5) Uani 0.342(10) 1 d D U P C 1 F10A F 0.4219(5) 0.8198(5) 0.2631(3) 0.057(2) Uani 0.342(10) 1 d D U P C 1 F11A F 0.3499(6) 0.6724(4) 0.2822(4) 0.0400(16) Uani 0.342(10) 1 d D U P C 1 F12A F 0.2488(4) 0.8125(5) 0.3306(4) 0.0594(11) Uani 0.342(10) 1 d D . P C 1 P1A P 0.9406(2) 0.7256(2) 0.86553(16) 0.0358(3) Uani 0.544(10) 1 d D . P D 3 F1A F 1.0016(3) 0.8009(3) 0.8991(3) 0.0673(8) Uani 0.544(10) 1 d D . P D 3 F2A F 0.8798(5) 0.6921(5) 0.95765(18) 0.0798(19) Uani 0.544(10) 1 d D U P D 3 F3A F 1.0325(4) 0.6397(3) 0.8643(5) 0.093(2) Uani 0.544(10) 1 d D U P D 3 F4A F 1.0013(5) 0.7590(5) 0.77312(19) 0.084(2) Uani 0.544(10) 1 d D U P D 3 F5A F 0.8486(3) 0.8114(3) 0.8665(4) 0.0585(16) Uani 0.544(10) 1 d D U P D 3 F6A F 0.8795(3) 0.6504(3) 0.8314(3) 0.0568(5) Uani 0.544(10) 1 d D . P D 3 P1B P 0.9408(3) 0.7137(4) 0.8603(2) 0.0358(3) Uani 0.252(12) 1 d D . P E 1 F1B F 1.0045(6) 0.7838(5) 0.8965(5) 0.0673(8) Uani 0.252(12) 1 d D . P E 1 F2B F 0.9189(8) 0.6455(7) 0.9429(4) 0.057(4) Uani 0.252(12) 1 d D U P E 1 F3B F 1.0472(4) 0.6459(6) 0.8213(6) 0.059(4) Uani 0.252(12) 1 d D U P E 1 F4B F 0.9625(8) 0.7819(6) 0.7776(4) 0.061(4) Uani 0.252(12) 1 d D U P E 1 F5B F 0.8342(5) 0.7815(7) 0.8992(6) 0.054(4) Uani 0.252(12) 1 d D U P E 1 F6B F 0.8770(5) 0.6437(6) 0.8239(4) 0.0568(5) Uani 0.252(12) 1 d D . P E 1 P2C P 0.35303(15) 0.75372(17) 0.35454(13) 0.0367(2) Uani 0.401(3) 1 d D . P F 3 F7C F 0.4158(2) 0.6739(2) 0.3999(2) 0.0597(9) Uani 0.401(3) 1 d D . P F 3 F8C F 0.2598(2) 0.6822(2) 0.3720(3) 0.0715(17) Uani 0.401(3) 1 d D U P F 3 F9C F 0.4099(3) 0.7020(3) 0.26909(16) 0.0735(17) Uani 0.401(3) 1 d D U P F 3 F10C F 0.4464(2) 0.8252(2) 0.3372(3) 0.0775(19) Uani 0.401(3) 1 d D U P F 3 F11C F 0.2962(3) 0.8054(3) 0.44004(17) 0.0580(13) Uani 0.401(3) 1 d D U P F 3 F12C F 0.2903(3) 0.8336(3) 0.3092(2) 0.0594(11) Uani 0.401(3) 1 d D . P F 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 0.02890(17) 0.02371(16) 0.03103(17) -0.00479(12) -0.00812(13) 0.00160(12) O1 0.0379(8) 0.0325(8) 0.0452(9) -0.0100(7) -0.0064(7) 0.0056(6) O2 0.0377(8) 0.0347(8) 0.0374(8) -0.0064(6) -0.0143(6) -0.0010(6) N1 0.0312(9) 0.0264(8) 0.0389(9) -0.0086(7) -0.0109(7) 0.0023(7) N2 0.0324(9) 0.0319(9) 0.0324(9) 0.0010(7) -0.0105(7) -0.0027(7) N3 0.0351(9) 0.0315(9) 0.0316(9) -0.0050(7) -0.0088(7) -0.0077(7) N4 0.0369(10) 0.0333(9) 0.0353(9) 0.0030(7) -0.0146(8) -0.0086(7) C1 0.0334(11) 0.0353(11) 0.0406(12) -0.0109(9) 0.0035(9) -0.0120(9) C2 0.0361(11) 0.0402(12) 0.0326(10) -0.0065(9) -0.0028(9) -0.0147(9) C3 0.0555(16) 0.0650(18) 0.0438(14) -0.0068(12) -0.0167(12) -0.0236(14) C4 0.067(2) 0.096(3) 0.0456(15) -0.0187(16) -0.0128(14) -0.0358(19) C5 0.060(2) 0.106(3) 0.0587(18) -0.0413(19) 0.0027(15) -0.042(2) C6 0.0525(18) 0.0659(19) 0.077(2) -0.0452(17) 0.0250(16) -0.0286(15) C7 0.0380(13) 0.0429(14) 0.0665(17) -0.0240(12) 0.0096(12) -0.0123(11) C8 0.0367(11) 0.0409(12) 0.0340(11) 0.0055(9) -0.0112(9) 0.0026(9) C9 0.0366(12) 0.0579(16) 0.0472(13) 0.0080(11) -0.0201(11) -0.0007(11) C10 0.0498(15) 0.0523(15) 0.0538(15) -0.0006(12) -0.0287(12) -0.0107(12) C11 0.0462(13) 0.0407(12) 0.0457(13) -0.0051(10) -0.0203(11) -0.0048(10) C12 0.0367(11) 0.0310(10) 0.0337(10) -0.0018(8) -0.0115(9) -0.0032(8) C13 0.0358(11) 0.0370(11) 0.0408(12) -0.0160(9) -0.0113(9) 0.0008(9) C14 0.0500(14) 0.0362(11) 0.0356(11) -0.0016(9) -0.0164(10) -0.0124(10) C15 0.0660(18) 0.0511(15) 0.0373(12) 0.0056(10) -0.0206(12) -0.0296(13) C16 0.0463(14) 0.0774(19) 0.0341(12) -0.0030(12) -0.0104(10) -0.0292(14) C17 0.0330(11) 0.0646(16) 0.0333(11) -0.0116(10) -0.0101(9) -0.0112(11) C18 0.0299(10) 0.0426(12) 0.0307(10) -0.0104(8) -0.0102(8) -0.0066(9) C19 0.0279(10) 0.0387(11) 0.0432(12) -0.0134(9) -0.0104(9) 0.0034(9) C20 0.0406(13) 0.0564(15) 0.0338(11) 0.0011(10) -0.0116(10) -0.0175(11) C21 0.0622(18) 0.078(2) 0.0442(14) -0.0055(14) -0.0070(13) -0.0421(17) C22 0.096(3) 0.0574(18) 0.0516(16) 0.0000(13) -0.0138(16) -0.0470(18) C23 0.080(2) 0.0355(13) 0.0494(14) 0.0006(10) -0.0224(14) -0.0188(13) C24 0.0511(14) 0.0298(11) 0.0419(12) 0.0030(9) -0.0213(10) -0.0081(10) C25 0.0468(13) 0.0246(10) 0.0596(15) -0.0024(10) -0.0208(12) 0.0040(9) C26 0.0481(14) 0.0496(14) 0.0460(13) -0.0036(11) -0.0160(11) 0.0159(12) C27 0.0613(17) 0.0288(11) 0.0653(17) 0.0062(11) -0.0196(14) -0.0055(11) C28 0.0361(13) 0.0712(19) 0.0453(14) -0.0005(12) -0.0047(11) -0.0068(12) Co2 0.02892(17) 0.02826(17) 0.02656(16) 0.00143(12) -0.01081(12) -0.00894(12) O3 0.0357(8) 0.0416(8) 0.0337(8) 0.0038(6) -0.0132(6) -0.0173(7) O4 0.0350(8) 0.0311(7) 0.0312(7) 0.0043(6) -0.0137(6) -0.0108(6) N5 0.0324(9) 0.0284(8) 0.0340(9) 0.0032(7) -0.0146(7) -0.0103(7) N6 0.0309(9) 0.0293(8) 0.0299(8) -0.0018(6) -0.0127(7) -0.0030(7) N7 0.0415(10) 0.0305(9) 0.0295(8) -0.0023(7) -0.0155(7) -0.0027(7) N8 0.0372(9) 0.0281(8) 0.0310(8) 0.0028(7) -0.0128(7) -0.0038(7) C29 0.0344(10) 0.0281(9) 0.0258(9) -0.0055(7) -0.0038(8) -0.0056(8) C30 0.0332(10) 0.0239(9) 0.0260(9) -0.0033(7) -0.0047(8) -0.0021(8) C31 0.0376(11) 0.0335(11) 0.0313(10) 0.0000(8) -0.0079(9) 0.0008(9) C32 0.0460(13) 0.0373(12) 0.0342(11) 0.0052(9) -0.0043(10) 0.0075(10) C33 0.0496(14) 0.0302(11) 0.0383(12) 0.0070(9) 0.0053(10) 0.0020(10) C34 0.0458(13) 0.0285(11) 0.0432(12) -0.0033(9) 0.0092(10) -0.0098(9) C35 0.0384(12) 0.0333(11) 0.0362(11) -0.0068(9) -0.0011(9) -0.0110(9) C36 0.0364(11) 0.0310(10) 0.0376(11) -0.0034(8) -0.0194(9) -0.0010(8) C37 0.0579(15) 0.0352(11) 0.0442(13) 0.0010(9) -0.0312(12) -0.0069(10) C38 0.0727(18) 0.0406(13) 0.0347(12) 0.0080(9) -0.0251(12) -0.0142(12) C39 0.0548(15) 0.0393(12) 0.0351(12) 0.0077(9) -0.0147(10) -0.0127(11) C40 0.0374(11) 0.0240(9) 0.0324(10) 0.0033(7) -0.0130(9) -0.0028(8) C41 0.0356(11) 0.0320(10) 0.0355(11) 0.0066(8) -0.0130(9) -0.0117(8) C42 0.0465(13) 0.0397(12) 0.0282(10) -0.0015(8) -0.0130(9) 0.0019(10) C43 0.0620(16) 0.0413(13) 0.0306(11) -0.0024(9) -0.0085(11) 0.0079(11) C44 0.080(2) 0.0308(11) 0.0379(12) -0.0035(9) -0.0118(13) -0.0044(12) C45 0.0738(18) 0.0326(12) 0.0399(12) -0.0024(9) -0.0183(12) -0.0130(12) C46 0.0520(13) 0.0303(10) 0.0309(10) 0.0005(8) -0.0185(10) -0.0099(9) C47 0.0449(13) 0.0366(11) 0.0426(12) -0.0003(9) -0.0227(10) -0.0147(10) C48 0.0536(14) 0.0290(10) 0.0328(11) 0.0021(8) -0.0187(10) -0.0005(9) C49 0.0707(19) 0.0399(13) 0.0428(13) -0.0075(10) -0.0210(13) 0.0113(12) C50 0.0568(17) 0.0606(18) 0.0495(15) -0.0093(13) -0.0106(13) 0.0205(14) C51 0.0384(13) 0.0588(16) 0.0479(14) 0.0032(12) -0.0075(11) 0.0054(12) C52 0.0344(11) 0.0354(11) 0.0349(11) 0.0053(8) -0.0118(9) 0.0007(9) C53 0.0281(10) 0.0389(12) 0.0473(12) 0.0046(9) -0.0146(9) -0.0081(9) C54 0.0337(11) 0.0575(15) 0.0440(13) -0.0088(11) -0.0170(10) -0.0088(10) C55 0.0389(13) 0.0616(16) 0.0423(13) -0.0128(11) -0.0147(10) 0.0035(11) C56 0.0624(17) 0.0369(12) 0.0514(14) -0.0063(10) -0.0258(13) -0.0118(11) P1C 0.0377(3) 0.0243(6) 0.0437(4) -0.0043(4) -0.0071(3) -0.0075(4) F1C 0.0807(14) 0.0420(18) 0.0986(19) -0.0072(14) -0.0507(14) -0.0174(13) F2C 0.085(9) 0.087(12) 0.066(10) -0.028(8) 0.014(7) 0.013(8) F3C 0.114(13) 0.039(5) 0.062(8) -0.016(5) -0.042(8) 0.015(6) F4C 0.042(7) 0.117(16) 0.126(12) 0.001(12) 0.012(7) -0.010(8) F5C 0.148(17) 0.058(7) 0.081(11) 0.027(7) -0.022(11) -0.032(9) F6C 0.0644(11) 0.0485(10) 0.0596(13) -0.0124(8) -0.0131(9) -0.0237(8) P2B 0.0381(4) 0.0362(3) 0.0404(5) 0.0008(3) -0.0180(4) -0.0054(3) F7B 0.049(2) 0.0526(18) 0.086(3) 0.0260(16) -0.0357(19) -0.0118(14) F8B 0.061(7) 0.047(5) 0.099(9) 0.007(5) -0.026(7) -0.022(4) F9B 0.061(5) 0.043(7) 0.070(5) 0.021(4) -0.008(4) -0.014(4) F10B 0.156(14) 0.063(8) 0.087(8) 0.033(7) -0.096(9) -0.061(9) F11B 0.061(5) 0.113(10) 0.063(6) 0.016(6) -0.006(5) -0.021(6) F12B 0.062(2) 0.0690(17) 0.0534(17) -0.0254(13) -0.0323(18) 0.0271(18) P2A 0.0381(4) 0.0362(3) 0.0404(5) 0.0008(3) -0.0180(4) -0.0054(3) F7A 0.049(2) 0.0526(18) 0.086(3) 0.0260(16) -0.0357(19) -0.0118(14) F8A 0.074(5) 0.092(6) 0.060(4) 0.029(4) 0.026(4) 0.008(5) F9A 0.153(11) 0.075(8) 0.091(7) -0.046(6) -0.094(8) 0.026(7) F10A 0.065(4) 0.017(3) 0.086(5) 0.021(2) -0.019(3) -0.014(2) F11A 0.038(4) 0.026(3) 0.056(3) -0.011(2) -0.012(3) -0.006(2) F12A 0.062(2) 0.0690(17) 0.0534(17) -0.0254(13) -0.0323(18) 0.0271(18) P1A 0.0377(3) 0.0243(6) 0.0437(4) -0.0043(4) -0.0071(3) -0.0075(4) F1A 0.0807(14) 0.0420(18) 0.0986(19) -0.0072(14) -0.0507(14) -0.0174(13) F2A 0.112(5) 0.074(4) 0.044(2) 0.008(2) -0.006(3) -0.024(4) F3A 0.093(4) 0.055(3) 0.136(7) -0.028(4) -0.049(5) 0.037(3) F4A 0.065(4) 0.110(5) 0.066(3) 0.005(3) 0.008(2) -0.037(3) F5A 0.058(3) 0.048(2) 0.080(4) -0.013(3) -0.037(3) 0.0082(19) F6A 0.0644(11) 0.0485(10) 0.0596(13) -0.0124(8) -0.0131(9) -0.0237(8) P1B 0.0377(3) 0.0243(6) 0.0437(4) -0.0043(4) -0.0071(3) -0.0075(4) F1B 0.0807(14) 0.0420(18) 0.0986(19) -0.0072(14) -0.0507(14) -0.0174(13) F2B 0.083(8) 0.048(7) 0.043(5) 0.011(5) -0.023(5) -0.020(6) F3B 0.034(4) 0.039(5) 0.100(10) -0.030(5) -0.007(5) -0.006(3) F4B 0.084(10) 0.065(6) 0.036(5) 0.022(4) -0.013(4) -0.051(7) F5B 0.044(4) 0.069(8) 0.046(7) -0.028(6) -0.012(4) 0.020(5) F6B 0.0644(11) 0.0485(10) 0.0596(13) -0.0124(8) -0.0131(9) -0.0237(8) P2C 0.0381(4) 0.0362(3) 0.0404(5) 0.0008(3) -0.0180(4) -0.0054(3) F7C 0.049(2) 0.0526(18) 0.086(3) 0.0260(16) -0.0357(19) -0.0118(14) F8C 0.039(2) 0.070(3) 0.117(5) -0.025(3) -0.034(3) -0.012(2) F9C 0.085(4) 0.070(4) 0.053(3) -0.024(2) -0.009(3) 0.029(3) F10C 0.071(3) 0.042(2) 0.111(5) 0.021(3) -0.012(3) -0.026(2) F11C 0.072(3) 0.067(3) 0.039(2) -0.014(2) -0.024(2) 0.005(3) F12C 0.062(2) 0.0690(17) 0.0534(17) -0.0254(13) -0.0323(18) 0.0271(18) 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' Co Co -2.3653 3.6143 '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' 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' P P 0.2955 0.4335 '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 _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 7 2 9 0.0811 6.6559 1.6981 9.1437 0.0122 0.4624 0.8866 -8 2 -2 0.0899 -7.9836 2.3760 -2.0399 -0.7132 0.0182 -0.7007 -1 -9 0 0.0603 -1.2807 -8.6744 0.1738 -0.0245 -0.9512 0.3077 1 9 -1 0.0526 0.5234 8.5887 -1.2391 0.0234 0.9097 -0.4147 -7 0 -9 0.0800 -6.5084 -0.0857 -9.3057 -0.0078 -0.2895 -0.9571 1 1 -10 0.0363 0.6733 0.7671 -10.1499 0.7835 -0.0205 -0.6210 -1 -1 10 0.0385 -0.6156 -0.7851 10.1737 -0.7790 0.0203 0.6267 8 -3 4 0.0807 7.8541 -2.5547 4.3247 0.5392 -0.0137 0.8421 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1 Co1 O2 78.40(7) O1 Co1 N1 167.38(7) O1 Co1 N2 110.09(7) O1 Co1 N3 99.16(7) O1 Co1 N4 104.19(7) O2 Co1 N1 89.60(7) O2 Co1 N2 168.96(7) O2 Co1 N3 91.89(7) O2 Co1 N4 89.31(7) N1 Co1 N2 82.31(7) N1 Co1 N3 77.13(7) N1 Co1 N4 79.28(8) N2 Co1 N3 93.60(7) N2 Co1 N4 81.84(7) N3 Co1 N4 156.37(7) C1 O1 Co1 115.38(15) C2 O2 Co1 114.71(15) C13 N1 Co1 108.10(13) C19 N1 Co1 105.92(13) C19 N1 C13 111.58(18) C19 N1 C25 111.18(18) C25 N1 Co1 107.66(14) C25 N1 C13 112.09(19) C8 N2 Co1 127.90(16) C8 N2 C12 118.5(2) C12 N2 Co1 109.14(14) C14 N3 Co1 130.34(17) C14 N3 C18 118.8(2) C18 N3 Co1 110.91(14) C20 N4 Co1 130.27(17) C20 N4 C24 118.6(2) C24 N4 Co1 110.26(16) O1 C1 C2 115.7(2) O1 C1 C7 119.5(3) C7 C1 C2 124.8(3) O2 C2 C1 115.5(2) O2 C2 C3 117.8(2) C3 C2 C1 126.7(2) C2 C3 H3 114.9 C4 C3 C2 130.2(3) C4 C3 H3 114.9 C3 C4 H4 115.0 C5 C4 C3 130.1(4) C5 C4 H4 115.0 C4 C5 H5 116.3 C6 C5 C4 127.5(3) C6 C5 H5 116.3 C5 C6 H6 114.9 C5 C6 C7 130.1(3) C7 C6 H6 114.9 C1 C7 C6 130.6(3) C1 C7 H7 114.7 C6 C7 H7 114.7 N2 C8 C9 121.1(2) N2 C8 C26 118.6(2) C9 C8 C26 120.2(2) C8 C9 H9 120.0 C10 C9 C8 120.0(2) C10 C9 H9 120.0 C9 C10 H10 120.4 C9 C10 C11 119.1(2) C11 C10 H10 120.4 C10 C11 H11 120.8 C10 C11 C12 118.4(2) C12 C11 H11 120.8 N2 C12 C11 122.8(2) N2 C12 C13 116.79(19) C11 C12 C13 120.3(2) N1 C13 C12 112.54(18) N1 C13 H13A 109.1 N1 C13 H13B 109.1 C12 C13 H13A 109.1 C12 C13 H13B 109.1 H13A C13 H13B 107.8 N3 C14 C15 120.6(3) N3 C14 C27 117.9(2) C15 C14 C27 121.5(2) C14 C15 H15 120.1 C16 C15 C14 119.8(3) C16 C15 H15 120.1 C15 C16 H16 120.2 C15 C16 C17 119.7(2) C17 C16 H16 120.2 C16 C17 H17 120.9 C16 C17 C18 118.3(3) C18 C17 H17 120.9 N3 C18 C17 122.8(2) N3 C18 C19 116.28(19) C17 C18 C19 120.9(2) N1 C19 C18 109.49(18) N1 C19 H19A 109.8 N1 C19 H19B 109.8 C18 C19 H19A 109.8 C18 C19 H19B 109.8 H19A C19 H19B 108.2 N4 C20 C21 120.7(3) N4 C20 C28 119.0(2) C21 C20 C28 120.3(3) C20 C21 H21 119.8 C22 C21 C20 120.5(3) C22 C21 H21 119.8 C21 C22 H22 120.3 C21 C22 C23 119.4(3) C23 C22 H22 120.3 C22 C23 H23 120.8 C22 C23 C24 118.5(3) C24 C23 H23 120.8 N4 C24 C23 122.3(3) N4 C24 C25 116.4(2) C23 C24 C25 121.1(3) N1 C25 C24 111.61(19) N1 C25 H25A 109.3 N1 C25 H25B 109.3 C24 C25 H25A 109.3 C24 C25 H25B 109.3 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 O3 Co2 O4 78.40(6) O3 Co2 N5 168.75(7) O3 Co2 N6 107.44(7) O3 Co2 N7 104.44(7) O3 Co2 N8 99.75(7) O4 Co2 N5 90.75(6) O4 Co2 N6 172.44(7) O4 Co2 N7 90.61(6) O4 Co2 N8 92.07(6) N5 Co2 N6 83.13(7) N5 Co2 N7 78.37(7) N5 Co2 N8 77.46(7) N6 Co2 N7 92.49(7) N6 Co2 N8 82.30(6) N7 Co2 N8 155.71(7) C29 O3 Co2 116.36(14) C30 O4 Co2 113.56(13) C41 N5 Co2 108.50(13) C47 N5 Co2 107.37(14) C47 N5 C41 110.56(17) C47 N5 C53 110.82(18) C53 N5 Co2 106.93(13) C53 N5 C41 112.43(18) C36 N6 Co2 129.59(15) C36 N6 C40 118.66(19) C40 N6 Co2 109.01(13) C42 N7 Co2 129.86(16) C42 N7 C46 119.1(2) C46 N7 Co2 111.03(16) C48 N8 Co2 131.59(16) C52 N8 Co2 110.01(15) C52 N8 C48 118.2(2) O3 C29 C30 115.76(18) O3 C29 C35 118.2(2) C35 C29 C30 126.0(2) O4 C30 C29 115.64(18) O4 C30 C31 118.9(2) C31 C30 C29 125.43(19) C30 C31 H31 114.7 C32 C31 C30 130.6(2) C32 C31 H31 114.7 C31 C32 H32 114.9 C33 C32 C31 130.2(2) C33 C32 H32 114.9 C32 C33 H33 116.4 C34 C33 C32 127.1(2) C34 C33 H33 116.4 C33 C34 H34 115.2 C33 C34 C35 129.6(2) C35 C34 H34 115.2 C29 C35 H35 114.6 C34 C35 C29 130.9(2) C34 C35 H35 114.6 N6 C36 C37 121.0(2) N6 C36 C54 118.8(2) C37 C36 C54 120.1(2) C36 C37 H37 120.0 C38 C37 C36 120.0(2) C38 C37 H37 120.0 C37 C38 H38 120.5 C37 C38 C39 118.9(2) C39 C38 H38 120.5 C38 C39 H39 120.7 C40 C39 C38 118.6(2) C40 C39 H39 120.7 N6 C40 C39 122.5(2) N6 C40 C41 117.84(18) C39 C40 C41 119.5(2) N5 C41 C40 114.32(17) N5 C41 H41A 108.7 N5 C41 H41B 108.7 C40 C41 H41A 108.7 C40 C41 H41B 108.7 H41A C41 H41B 107.6 N7 C42 C43 120.8(2) N7 C42 C55 118.1(2) C43 C42 C55 121.1(2) C42 C43 H43 120.1 C44 C43 C42 119.8(3) C44 C43 H43 120.1 C43 C44 H44 120.5 C43 C44 C45 119.1(2) C45 C44 H44 120.5 C44 C45 H45 120.7 C44 C45 C46 118.5(3) C46 C45 H45 120.7 N7 C46 C45 122.5(3) N7 C46 C47 117.0(2) C45 C46 C47 120.4(2) N5 C47 C46 111.25(18) N5 C47 H47A 109.4 N5 C47 H47B 109.4 C46 C47 H47A 109.4 C46 C47 H47B 109.4 H47A C47 H47B 108.0 N8 C48 C49 121.1(3) N8 C48 C56 118.7(2) C49 C48 C56 120.2(2) C48 C49 H49 119.9 C50 C49 C48 120.2(3) C50 C49 H49 119.9 C49 C50 H50 120.4 C49 C50 C51 119.1(3) C51 C50 H50 120.4 C50 C51 H51 120.8 C50 C51 C52 118.3(3) C52 C51 H51 120.8 N8 C52 C51 123.0(2) N8 C52 C53 115.9(2) C51 C52 C53 121.0(2) N5 C53 C52 111.45(18) N5 C53 H53A 109.3 N5 C53 H53B 109.3 C52 C53 H53A 109.3 C52 C53 H53B 109.3 H53A C53 H53B 108.0 C36 C54 H54A 109.5 C36 C54 H54B 109.5 C36 C54 H54C 109.5 H54A C54 H54B 109.5 H54A C54 H54C 109.5 H54B C54 H54C 109.5 C42 C55 H55A 109.5 C42 C55 H55B 109.5 C42 C55 H55C 109.5 H55A C55 H55B 109.5 H55A C55 H55C 109.5 H55B C55 H55C 109.5 C48 C56 H56A 109.5 C48 C56 H56B 109.5 C48 C56 H56C 109.5 H56A C56 H56B 109.5 H56A C56 H56C 109.5 H56B C56 H56C 109.5 F1C P1C F2C 90.11(7) F1C P1C F3C 90.13(7) F1C P1C F4C 90.10(7) F1C P1C F5C 90.08(7) F1C P1C F6C 179.94(10) F2C P1C F4C 179.79(12) F2C P1C F5C 89.99(6) F2C P1C F6C 89.91(7) F3C P1C F2C 90.02(6) F3C P1C F4C 90.01(6) F3C P1C F5C 179.79(11) F3C P1C F6C 89.93(7) F4C P1C F5C 89.98(6) F4C P1C F6C 89.89(7) F5C P1C F6C 89.86(7) F8B P2B F7B 89.96(6) F8B P2B F9B 90.00(6) F8B P2B F10B 179.96(9) F8B P2B F11B 90.02(6) F8B P2B F12B 90.00(6) F9B P2B F7B 90.02(6) F9B P2B F10B 89.98(6) F9B P2B F11B 179.96(10) F9B P2B F12B 90.04(6) F10B P2B F7B 90.01(6) F10B P2B F12B 90.04(6) F11B P2B F7B 89.95(6) F11B P2B F10B 89.99(6) F11B P2B F12B 89.99(6) F12B P2B F7B 179.93(11) F8A P2A F7A 89.96(6) F8A P2A F9A 89.99(6) F8A P2A F11A 90.01(6) F8A P2A F12A 90.00(6) F9A P2A F7A 89.98(6) F10A P2A F7A 89.99(6) F10A P2A F8A 179.95(10) F10A P2A F9A 89.99(6) F10A P2A F11A 90.00(6) F10A P2A F12A 90.04(6) F11A P2A F7A 89.97(6) F11A P2A F9A 179.95(9) F11A P2A F12A 90.02(6) F12A P2A F7A 179.96(11) F12A P2A F9A 90.03(6) F1A P1A F2A 90.23(6) F1A P1A F3A 90.19(6) F1A P1A F4A 89.98(6) F1A P1A F5A 90.02(6) F1A P1A F6A 179.72(8) F2A P1A F3A 90.09(6) F2A P1A F4A 179.78(8) F2A P1A F5A 90.02(6) F2A P1A F6A 90.01(6) F3A P1A F4A 89.98(6) F3A P1A F5A 179.77(8) F3A P1A F6A 89.97(6) F4A P1A F6A 89.78(6) F5A P1A F4A 89.91(6) F5A P1A F6A 89.83(6) F1B P1B F3B 90.06(6) F1B P1B F4B 89.98(6) F1B P1B F5B 90.03(6) F1B P1B F6B 179.87(9) F2B P1B F1B 90.12(6) F2B P1B F3B 90.02(6) F2B P1B F4B 179.90(9) F2B P1B F5B 90.02(6) F2B P1B F6B 90.01(6) F3B P1B F4B 89.99(6) F3B P1B F5B 179.90(9) F3B P1B F6B 89.96(6) F4B P1B F6B 89.90(6) F5B P1B F4B 89.97(6) F5B P1B F6B 89.95(6) F8C P2C F7C 89.99(6) F8C P2C F9C 90.00(6) F8C P2C F10C 179.93(9) F8C P2C F11C 89.99(6) F9C P2C F7C 89.98(6) F9C P2C F11C 179.96(10) F10C P2C F7C 89.95(6) F10C P2C F9C 90.03(6) F10C P2C F11C 89.99(6) F11C P2C F7C 89.99(6) F12C P2C F7C 179.95(8) F12C P2C F8C 90.07(6) F12C P2C F9C 90.02(6) F12C P2C F10C 90.00(6) F12C P2C F11C 90.01(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Co1 O1 2.0154(16) Co1 O2 2.0666(16) Co1 N1 2.1197(18) Co1 N2 2.1809(19) Co1 N3 2.2095(19) Co1 N4 2.2464(19) O1 C1 1.293(3) O2 C2 1.269(3) N1 C13 1.484(3) N1 C19 1.472(3) N1 C25 1.481(3) N2 C8 1.343(3) N2 C12 1.350(3) N3 C14 1.347(3) N3 C18 1.349(3) N4 C20 1.340(3) N4 C24 1.350(3) C1 C2 1.472(4) C1 C7 1.402(3) C2 C3 1.419(4) C3 H3 0.9500 C3 C4 1.378(4) C4 H4 0.9500 C4 C5 1.370(6) C5 H5 0.9500 C5 C6 1.366(6) C6 H6 0.9500 C6 C7 1.407(5) C7 H7 0.9500 C8 C9 1.392(4) C8 C26 1.496(4) C9 H9 0.9500 C9 C10 1.375(4) C10 H10 0.9500 C10 C11 1.382(4) C11 H11 0.9500 C11 C12 1.385(3) C12 C13 1.511(3) C13 H13A 0.9900 C13 H13B 0.9900 C14 C15 1.401(4) C14 C27 1.496(4) C15 H15 0.9500 C15 C16 1.370(5) C16 H16 0.9500 C16 C17 1.375(4) C17 H17 0.9500 C17 C18 1.385(3) C18 C19 1.503(3) C19 H19A 0.9900 C19 H19B 0.9900 C20 C21 1.401(4) C20 C28 1.489(4) C21 H21 0.9500 C21 C22 1.347(5) C22 H22 0.9500 C22 C23 1.380(5) C23 H23 0.9500 C23 C24 1.387(3) C24 C25 1.501(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 Co2 O3 1.9958(15) Co2 O4 2.0866(14) Co2 N5 2.1143(17) Co2 N6 2.1694(17) Co2 N7 2.2099(19) Co2 N8 2.2897(19) O3 C29 1.284(3) O4 C30 1.278(3) N5 C41 1.485(3) N5 C47 1.474(3) N5 C53 1.474(3) N6 C36 1.349(3) N6 C40 1.351(3) N7 C42 1.346(3) N7 C46 1.350(3) N8 C48 1.351(3) N8 C52 1.348(3) C29 C30 1.470(3) C29 C35 1.409(3) C30 C31 1.415(3) C31 H31 0.9500 C31 C32 1.390(3) C32 H32 0.9500 C32 C33 1.383(4) C33 H33 0.9500 C33 C34 1.375(4) C34 H34 0.9500 C34 C35 1.396(3) C35 H35 0.9500 C36 C37 1.394(3) C36 C54 1.498(3) C37 H37 0.9500 C37 C38 1.373(4) C38 H38 0.9500 C38 C39 1.388(4) C39 H39 0.9500 C39 C40 1.383(3) C40 C41 1.507(3) C41 H41A 0.9900 C41 H41B 0.9900 C42 C43 1.400(4) C42 C55 1.494(4) C43 H43 0.9500 C43 C44 1.383(4) C44 H44 0.9500 C44 C45 1.385(4) C45 H45 0.9500 C45 C46 1.390(3) C46 C47 1.498(4) C47 H47A 0.9900 C47 H47B 0.9900 C48 C49 1.390(4) C48 C56 1.492(4) C49 H49 0.9500 C49 C50 1.372(5) C50 H50 0.9500 C50 C51 1.379(5) C51 H51 0.9500 C51 C52 1.387(4) C52 C53 1.502(3) C53 H53A 0.9900 C53 H53B 0.9900 C54 H54A 0.9800 C54 H54B 0.9800 C54 H54C 0.9800 C55 H55A 0.9800 C55 H55B 0.9800 C55 H55C 0.9800 C56 H56A 0.9800 C56 H56B 0.9800 C56 H56C 0.9800 P1C F1C 1.5877(17) P1C F2C 1.5908(11) P1C F3C 1.5905(11) P1C F4C 1.5910(11) P1C F5C 1.5914(11) P1C F6C 1.5931(12) P2B F7B 1.5914(11) P2B F8B 1.5908(11) P2B F9B 1.5907(11) P2B F10B 1.5910(11) P2B F11B 1.5910(11) P2B F12B 1.5909(11) P2A F7A 1.5916(11) P2A F8A 1.5908(11) P2A F9A 1.5911(11) P2A F10A 1.5907(11) P2A F11A 1.5907(11) P2A F12A 1.5908(11) P1A F1A 1.5890(10) P1A F2A 1.5891(11) P1A F3A 1.5896(11) P1A F4A 1.5921(11) P1A F5A 1.5914(11) P1A F6A 1.5939(10) P1B F1B 1.5900(11) P1B F2B 1.5899(11) P1B F3B 1.5906(11) P1B F4B 1.5914(11) P1B F5B 1.5908(11) P1B F6B 1.5923(11) P2C F7C 1.5915(11) P2C F8C 1.5906(11) P2C F9C 1.5908(11) P2C F10C 1.5909(11) P2C F11C 1.5911(11) P2C F12C 1.5906(11) 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 4.7(2) Co1 O1 C1 C7 -174.16(17) Co1 O2 C2 C1 -2.8(2) Co1 O2 C2 C3 177.02(18) Co1 N1 C13 C12 29.4(2) Co1 N1 C19 C18 48.1(2) Co1 N1 C25 C24 -41.5(2) Co1 N2 C8 C9 150.68(19) Co1 N2 C8 C26 -31.3(3) Co1 N2 C12 C11 -156.36(19) Co1 N2 C12 C13 26.8(2) Co1 N3 C14 C15 -179.45(16) Co1 N3 C14 C27 2.5(3) Co1 N3 C18 C17 -179.43(17) Co1 N3 C18 C19 0.8(2) Co1 N4 C20 C21 -168.52(19) Co1 N4 C20 C28 12.3(3) Co1 N4 C24 C23 168.9(2) Co1 N4 C24 C25 -14.8(2) O1 C1 C2 O2 -1.2(3) O1 C1 C2 C3 179.0(2) O1 C1 C7 C6 -178.4(3) O2 C2 C3 C4 179.2(3) N2 C8 C9 C10 1.8(4) N2 C12 C13 N1 -39.6(3) N3 C14 C15 C16 -1.6(4) N3 C18 C19 N1 -33.0(3) N4 C20 C21 C22 1.5(4) N4 C24 C25 N1 38.7(3) C1 C2 C3 C4 -1.0(5) C2 C1 C7 C6 2.9(4) C2 C3 C4 C5 1.9(6) C3 C4 C5 C6 0.9(6) C4 C5 C6 C7 -2.8(6) C5 C6 C7 C1 0.3(6) C7 C1 C2 O2 177.6(2) C7 C1 C2 C3 -2.2(4) C8 N2 C12 C11 1.9(3) C8 N2 C12 C13 -174.9(2) C8 C9 C10 C11 0.6(4) C9 C10 C11 C12 -1.6(4) C10 C11 C12 N2 0.4(4) C10 C11 C12 C13 177.1(2) C11 C12 C13 N1 143.5(2) C12 N2 C8 C9 -3.0(3) C12 N2 C8 C26 175.0(2) C13 N1 C19 C18 -69.3(2) C13 N1 C25 C24 77.2(2) C14 N3 C18 C17 0.0(3) C14 N3 C18 C19 -179.72(19) C14 C15 C16 C17 0.7(4) C15 C16 C17 C18 0.5(4) C16 C17 C18 N3 -0.9(3) C16 C17 C18 C19 178.9(2) C17 C18 C19 N1 147.3(2) C18 N3 C14 C15 1.2(3) C18 N3 C14 C27 -176.8(2) C19 N1 C13 C12 145.44(19) C19 N1 C25 C24 -157.1(2) C20 N4 C24 C23 -1.8(3) C20 N4 C24 C25 174.5(2) C20 C21 C22 C23 -1.3(5) C21 C22 C23 C24 -0.4(5) C22 C23 C24 N4 2.0(4) C22 C23 C24 C25 -174.1(3) C23 C24 C25 N1 -145.0(2) C24 N4 C20 C21 0.0(3) C24 N4 C20 C28 -179.1(2) C25 N1 C13 C12 -89.1(2) C25 N1 C19 C18 164.73(18) C26 C8 C9 C10 -176.2(2) C27 C14 C15 C16 176.4(2) C28 C20 C21 C22 -179.4(3) Co2 O3 C29 C30 4.1(2) Co2 O3 C29 C35 -176.23(15) Co2 O4 C30 C29 -3.8(2) Co2 O4 C30 C31 176.68(15) Co2 N5 C41 C40 -20.1(2) Co2 N5 C47 C46 -42.1(2) Co2 N5 C53 C52 47.2(2) Co2 N6 C36 C37 -157.21(18) Co2 N6 C36 C54 23.0(3) Co2 N6 C40 C39 158.65(19) Co2 N6 C40 C41 -25.4(2) Co2 N7 C42 C43 179.74(16) Co2 N7 C42 C55 0.4(3) Co2 N7 C46 C45 -179.93(18) Co2 N7 C46 C47 -2.5(2) Co2 N8 C48 C49 175.97(17) Co2 N8 C48 C56 -2.8(3) Co2 N8 C52 C51 -174.85(19) Co2 N8 C52 C53 7.7(2) O3 C29 C30 O4 0.0(3) O3 C29 C30 C31 179.5(2) O3 C29 C35 C34 176.5(2) O4 C30 C31 C32 -178.4(2) N6 C36 C37 C38 1.7(4) N6 C40 C41 N5 32.2(3) N7 C42 C43 C44 0.2(4) N7 C46 C47 N5 30.2(3) N8 C48 C49 C50 -2.8(4) N8 C52 C53 N5 -37.1(3) C29 C30 C31 C32 2.1(4) C30 C29 C35 C34 -3.8(4) C30 C31 C32 C33 0.8(4) C31 C32 C33 C34 -3.6(4) C32 C33 C34 C35 1.1(4) C33 C34 C35 C29 3.6(4) C35 C29 C30 O4 -179.7(2) C35 C29 C30 C31 -0.2(3) C36 N6 C40 C39 -4.4(3) C36 N6 C40 C41 171.58(19) C36 C37 C38 C39 -2.7(4) C37 C38 C39 C40 0.2(4) C38 C39 C40 N6 3.4(4) C38 C39 C40 C41 -172.5(2) C39 C40 C41 N5 -151.7(2) C40 N6 C36 C37 1.8(3) C40 N6 C36 C54 -178.0(2) C41 N5 C47 C46 76.1(2) C41 N5 C53 C52 -71.7(2) C42 N7 C46 C45 0.6(3) C42 N7 C46 C47 178.05(19) C42 C43 C44 C45 0.8(4) C43 C44 C45 C46 -1.1(4) C44 C45 C46 N7 0.4(4) C44 C45 C46 C47 -177.0(2) C45 C46 C47 N5 -152.3(2) C46 N7 C42 C43 -0.9(3) C46 N7 C42 C55 179.7(2) C47 N5 C41 C40 -137.6(2) C47 N5 C53 C52 163.96(18) C48 N8 C52 C51 0.4(3) C48 N8 C52 C53 -177.00(18) C48 C49 C50 C51 1.3(4) C49 C50 C51 C52 0.9(4) C50 C51 C52 N8 -1.9(4) C50 C51 C52 C53 175.4(2) C51 C52 C53 N5 145.5(2) C52 N8 C48 C49 1.9(3) C52 N8 C48 C56 -176.9(2) C53 N5 C41 C40 98.0(2) C53 N5 C47 C46 -158.52(18) C54 C36 C37 C38 -178.5(2) C55 C42 C43 C44 179.5(2) C56 C48 C49 C50 175.9(2)