#------------------------------------------------------------------------------ #$Date: 2019-08-14 03:28:12 +0300 (Wed, 14 Aug 2019) $ #$Revision: 217516 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/22/1552222.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_1552222 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 'C35 H44 Co N4 O2, F6 P, C7 H8' _chemical_formula_sum 'C42 H52 Co F6 N4 O2 P' _chemical_formula_weight 848.77 _chemical_name_systematic '(3,5-di-tert-butyl-catecholato)-(tris(6-methyl-2-pyridylmethyl)amine)-cobalt(II) hexafluorophosphate toluene solvate' _chemical_properties_physical paramagnetic _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_block_doi 10.5517/ccdc.csd.cc21n833 _audit_creation_date 2018-11-16 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-02-09 deposited with the CCDC. 2019-08-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.1148(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 11.57434(4) _cell_length_b 31.75314(10) _cell_length_c 22.05467(7) _cell_measurement_reflns_used 175384 _cell_measurement_temperature 99.99(13) _cell_measurement_theta_max 77.8210 _cell_measurement_theta_min 2.7780 _cell_volume 8084.67(5) _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 99.99(13) _diffrn_detector 'CCD plate' _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.994 _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 27.00 54.00 0.50 0.32 -- 48.30 77.00 -30.00 54 2 \w 27.00 53.00 0.50 0.32 -- 48.30 77.00 -90.00 52 3 \w 38.00 72.00 0.50 0.32 -- 48.30 38.00-150.00 68 4 \w 27.00 55.00 0.50 0.32 -- 48.30 77.00-120.00 56 5 \w 46.00 123.00 0.50 0.32 -- 48.30 19.00 -60.00 154 6 \w 82.00 118.00 0.50 0.32 -- 48.30 19.00 30.00 72 7 \w 60.00 87.00 0.50 0.32 -- 48.30 77.00 90.00 54 8 \w 47.00 80.00 0.50 0.32 -- 48.30 19.00 30.00 66 9 \w 38.00 97.00 0.50 0.32 -- 48.30 38.00 60.00 118 10 \w 94.00 178.00 0.50 1.26 -- 107.75 122.00 40.00 168 11 \w 145.00 177.00 0.50 1.26 -- 107.75 64.00 61.23 64 12 \w 142.00 178.00 0.50 1.26 -- 107.75 77.00 -19.95 72 13 \w 135.00 178.00 0.50 1.26 -- 107.75 77.00 90.00 86 14 \w 125.00 171.00 0.50 1.26 -- 107.75 77.00 30.00 92 15 \w 129.00 178.00 0.50 1.26 -- 107.75 77.00 0.00 98 16 \w 127.00 172.00 0.50 1.26 -- 107.75 30.00 0.00 90 17 \w 91.00 116.00 0.50 1.26 -- 107.75 64.00 61.23 50 18 \w 86.00 117.00 0.50 1.26 -- 107.75 77.00 120.00 62 19 \w 118.00 177.00 0.50 1.26 -- 107.75 78.00 144.75 118 20 \w 94.00 178.00 0.50 1.26 -- 107.75 61.00 120.00 168 21 \w 88.00 147.00 0.50 1.26 -- 107.75 77.00 60.00 118 22 \w 93.00 154.00 0.50 1.26 -- 107.75 61.00 30.00 122 23 \w 86.00 178.00 0.50 1.26 -- 107.75 77.00 -60.00 184 24 \w 142.00 168.00 0.50 1.26 -- 107.75 79.00-159.30 52 25 \w 108.00 134.00 0.50 1.26 -- 107.75 150.00-157.00 52 26 \w 86.00 124.00 0.50 1.26 -- 107.75 79.00-159.30 76 27 \w 93.00 175.00 0.50 1.26 -- 107.75 61.00-180.00 164 28 \w 94.00 159.00 0.50 1.26 -- 107.75 61.00 -90.00 130 29 \w 89.00 168.00 0.50 1.26 -- 107.75 72.00-137.56 158 30 \w 101.00 176.00 0.50 1.26 -- 107.75 61.00-120.00 150 31 \w 87.00 130.00 0.50 1.26 -- 107.75 77.00 -19.95 86 32 \w 86.00 172.00 0.50 1.26 -- 107.75 77.00 -30.00 172 33 \w 91.00 173.00 0.50 1.26 -- 107.75 68.00 77.27 164 34 \w 93.00 144.00 0.50 1.26 -- 107.75 61.00 150.00 102 35 \w 87.00 114.00 0.50 1.26 -- 107.75 78.00 144.75 54 36 \w 86.00 132.00 0.50 1.26 -- 107.75 77.00 150.00 92 37 \w 86.00 122.00 0.50 1.26 -- 107.75 77.00 90.00 72 38 \w 86.00 120.00 0.50 1.26 -- 107.75 77.00 30.00 68 39 \w 84.00 155.00 0.50 1.26 -- 107.75 81.00 -52.99 142 40 \w 86.00 176.00 0.50 1.26 -- 107.75 77.00 -90.00 180 41 \w 86.00 125.00 0.50 1.26 -- 107.75 77.00 0.00 78 42 \w 75.00 121.00 0.50 0.32 -- 48.30 150.00-157.00 92 43 \w 86.00 178.00 0.50 1.26 -- 107.75 77.00-175.98 184 44 \w 104.00 130.00 0.50 1.26 -- 107.75 -77.00 -30.00 52 45 \w 69.00 101.00 0.50 1.26 -- 107.75-122.00 -40.00 64 46 \w 47.00 116.00 0.50 1.26 -- 107.75-125.00 -90.00 138 47 \w 47.00 73.00 0.50 1.26 -- 107.75 -61.00-180.00 52 48 \w 37.00 62.00 0.50 1.26 -- 107.75 -45.00-150.00 50 49 \w 41.00 107.00 0.50 1.26 -- 107.75 -94.00-180.00 132 50 \w 40.00 107.00 0.50 1.26 -- 107.75 -94.00 -60.00 134 51 \w 51.00 127.00 0.50 1.26 -- 107.75-138.00 -29.99 152 52 \w 68.00 116.00 0.50 1.26 -- 107.75-125.00 60.00 96 53 \w 49.00 127.00 0.50 1.26 -- 107.75-138.00 163.57 156 54 \w 45.00 110.00 0.50 0.32 -- 48.30-150.00 157.00 130 55 \w 45.00 134.00 0.50 1.26 -- 107.75-150.00 157.00 178 56 \w 40.00 92.00 0.50 1.26 -- 107.75 -94.00 -30.00 104 57 \w 37.00 78.00 0.50 1.26 -- 107.75 -94.00 60.00 82 58 \w 36.00 106.00 0.50 1.26 -- 107.75 -94.00 120.00 140 59 \w 40.00 115.00 0.50 1.26 -- 107.75-125.00 120.00 150 60 \w 37.00 66.00 0.50 1.26 -- 107.75 -77.00 -30.00 58 61 \w 37.00 107.00 0.50 1.26 -- 107.75 -94.00 0.00 140 62 \w 29.00 93.00 0.50 0.32 -- 48.30-122.00 -40.00 128 63 \w 37.00 105.00 0.50 1.26 -- 107.75 -94.00 150.00 136 64 \w 27.00 54.00 0.50 0.32 -- 48.30 77.00 150.00 54 65 \w 27.00 55.00 0.50 0.32 -- 48.30 77.00 90.00 56 66 \w 27.00 69.00 0.50 0.32 -- 48.30 77.00 120.00 84 67 \w 27.00 53.00 0.50 0.32 -- 48.30 77.00 60.00 52 68 \w 27.00 53.00 0.50 0.32 -- 48.30 77.00 0.00 52 69 \w 27.00 57.00 0.50 0.32 -- 48.30 77.00 30.00 60 70 \w -53.00 -27.00 0.50 0.32 -- -48.30 -77.00-180.00 52 71 \w -66.00 -28.00 0.50 0.32 -- -48.30 -77.00-120.00 76 72 \w -60.00 -34.00 0.50 0.32 -- -48.30 -57.00-180.00 52 73 \w -73.00 -27.00 0.50 0.32 -- -48.30 -77.00 -90.00 92 74 \w -69.00 -36.00 0.50 0.32 -- -48.30 -58.00 -15.66 66 75 \w -85.00 -34.00 0.50 0.32 -- -48.30 -57.00 -60.00 102 76 \w -88.00 -62.00 0.50 1.26 -- -86.25 -83.00-158.72 52 77 \w -88.00 -62.00 0.50 1.26 -- -86.25 -83.00 -97.28 52 78 \w -91.00 -66.00 0.50 1.26 -- -86.25 -73.00 -59.66 50 79 \w -93.00 -64.00 0.50 1.26 -- -86.25 -77.00 -30.00 58 80 \w -90.00 -64.00 0.50 1.26 -- -86.25 -77.00 -90.00 52 81 \w -88.00 -62.00 0.50 1.26 -- -86.25 -83.00 -70.54 52 82 \w -87.00 -62.00 0.50 1.26 -- -86.25 -83.00-112.06 50 83 \w -91.00 -65.00 0.50 1.26 -- -86.25 -76.00-156.81 52 84 \w -87.00 -62.00 0.50 1.26 -- -86.25 -83.00-128.64 50 85 \w -99.00 -39.00 0.50 0.32 -- -48.30 -38.00-150.00 120 86 \w -89.00 -64.00 0.50 1.26 -- -86.25 -77.00 -60.00 50 87 \w -87.00 -62.00 0.50 1.26 -- -86.25 -82.00 -3.05 50 88 \w -90.00 -64.00 0.50 1.26 -- -86.25 -77.00 60.00 52 89 \w -90.00 -64.00 0.50 1.26 -- -86.25 -77.00 90.00 52 90 \w -90.00 -64.00 0.50 1.26 -- -86.25 -83.00 89.08 52 91 \w -88.00 -63.00 0.50 1.26 -- -86.25 -81.00 113.97 50 92 \w -90.00 -64.00 0.50 1.26 -- -86.25 -77.00 150.00 52 93 \w -92.00 -66.00 0.50 1.26 -- -86.25 -72.00 119.21 52 94 \w -87.00 -62.00 0.50 1.26 -- -86.25 -83.00 169.80 50 95 \w -91.00 -65.00 0.50 1.26 -- -86.25 -75.00 137.34 52 96 \w -53.00 -28.00 0.50 0.32 -- -48.30 -77.00 150.00 50 97 \w -63.00 -34.00 0.50 0.32 -- -48.30 -57.00 120.00 58 98 \w -89.00 -63.00 0.50 1.26 -- -86.25 -80.00 49.31 52 99 \w -88.00 -62.00 0.50 1.26 -- -86.25 -83.00 25.89 52 100 \w -93.00 -67.00 0.50 1.26 -- -86.25 -71.00 63.20 52 101 \w -98.00 -64.00 0.50 1.26 -- -86.25 -77.00 30.00 68 102 \w -97.00 -64.00 0.50 1.26 -- -86.25 -78.00 8.67 66 103 \w -119.00 -72.00 0.50 0.32 -- -48.30-122.00 -40.00 94 104 \w -89.00 -8.00 0.50 0.32 -- -48.30 122.00 40.00 162 105 \w -89.00 -14.00 0.50 1.26 -- -86.25 122.00 40.00 150 106 \w -108.00 -23.00 0.50 0.32 -- -48.30 150.00-157.00 170 107 \w -108.00 -23.00 0.50 1.26 -- -86.25 150.00-157.00 170 108 \w -121.00 -38.00 0.50 0.32 -- -48.30 -24.00 92.07 166 109 \w -119.00 -35.00 0.50 0.32 -- -48.30 -57.00 60.00 168 110 \w -119.00 -53.00 0.50 0.32 -- -48.30-150.00 157.00 132 111 \w -158.00 -72.00 0.50 1.26 -- -86.25-122.00 -40.00 172 112 \w -126.00 -66.00 0.50 1.26 -- -86.25 -74.00-147.73 120 113 \w -107.00 -62.00 0.50 1.26 -- -86.25 -83.00-177.05 90 114 \w -114.00 -88.00 0.50 0.32 -- -48.30 -77.00-180.00 52 115 \w -149.00-123.00 0.50 1.26 -- -86.25 -77.00 -30.00 52 116 \w -154.00 -53.00 0.50 1.26 -- -86.25-150.00 157.00 202 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0069339000 _diffrn_orient_matrix_UB_12 -0.0482866000 _diffrn_orient_matrix_UB_13 -0.0054370000 _diffrn_orient_matrix_UB_21 -0.1115002000 _diffrn_orient_matrix_UB_22 0.0000814000 _diffrn_orient_matrix_UB_23 -0.0425935000 _diffrn_orient_matrix_UB_31 0.0730013000 _diffrn_orient_matrix_UB_32 0.0046845000 _diffrn_orient_matrix_UB_33 -0.0553273000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0808 _diffrn_reflns_av_unetI/netI 0.0212 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 40 _diffrn_reflns_limit_k_min -40 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 324842 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 78.115 _diffrn_reflns_theta_min 2.783 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 4.292 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.395 _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 'dark green' _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.395 _exptl_crystal_description plate _exptl_crystal_F_000 3552 _exptl_crystal_preparation 'Magnetic properties' _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: toluene' _exptl_crystal_size_max 0.359 _exptl_crystal_size_mid 0.344 _exptl_crystal_size_min 0.115 _refine_diff_density_max 0.688 _refine_diff_density_min -0.692 _refine_diff_density_rms 0.060 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1083 _refine_ls_number_reflns 17195 _refine_ls_number_restraints 85 _refine_ls_restrained_S_all 1.072 _refine_ls_R_factor_all 0.0438 _refine_ls_R_factor_gt 0.0424 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+6.0308P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1157 _refine_ls_wR_factor_ref 0.1167 _reflns_Friedel_coverage 0.000 _reflns_number_gt 16488 _reflns_number_total 17195 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sc00914k2.cif _cod_data_source_block 3pf6 _cod_database_code 1552222 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula C42H52N4O2Co1P1F6 _chemical_oxdiff_usercomment 'Co-Me3tpa-dbsq-PF6-tol, dark green plate, recryst 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 99.89 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 74.33 _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 P2A-F7A = P2A-F8A = P2A-F9A = P2A-F10A = P2A-F11A = P2A-F12A 1.5823 with sigma of 0.001 P2B-F7B = P2B-F8B = P2B-F9B = P2B-F10B = P2B-F11B = P2B-F12B 1.5823 with sigma of 0.001 F7A-F8A = F7A-F9A = F7A-F10A = F7A-F11A 2.237372 with sigma of 0.001 F7B-F8B = F7B-F9B = F7B-F10B = F7B-F11B 2.237372 with sigma of 0.001 F12A-F8A = F12A-F9A = F12A-F10A = F12A-F11A 2.237372 with sigma of 0.001 F12B-F8B = F12B-F9B = F12B-F10B = F12B-F11B 2.237372 with sigma of 0.001 F8A-F9A = F9A-F11A = F11A-F10A = F10A-F8A 2.237372 with sigma of 0.001 F8B-F9B = F9B-F11B = F11B-F10B = F10B-F8B 2.237372 with sigma of 0.001 3. Restrained planarity F8B, F9B, F10B, F11B with sigma of 0.1 4. Uiso/Uaniso restraints and constraints C12B \\sim C12C \\sim C13B \\sim C13C \\sim C14B \\sim C14C: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(F11A) \\sim Ueq, Uanis(F11B) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008 Uanis(F7A) = Uanis(F7B) Uanis(F8A) = Uanis(F8B) Uanis(F9A) = Uanis(F9B) Uanis(F10A) = Uanis(F10B) Uanis(F11A) = Uanis(F11B) Uanis(F12A) = Uanis(F12B) Uanis(P2A) = Uanis(P2B) 5. Others Sof(C12C)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13C)=Sof(H13D)=Sof(H13E)= Sof(H13F)=Sof(C14C)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(1) Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13B)=Sof(H13A)=Sof(H13B)= Sof(H13C)=Sof(C14B)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(1) Sof(P2B)=Sof(F7B)=Sof(F8B)=Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(2) Sof(P2A)=Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(2) 1(DFIX)=1(DFIX)=FVAR(3) 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.414*FVAR(4) 6.a Secondary CH2 refined with riding coordinates: C20A(H20C,H20D), C26A(H26C,H26D), C32A(H32C,H32D), C20B(H20A,H20B), C26B(H26A, H26B), C32B(H32A,H32B) 6.b Aromatic/amide H refined with riding coordinates: C4A(H4A), C6A(H6A), C16A(H16A), C17A(H17A), C18A(H18A), C22A(H22A), C23A(H23A), C24A(H24A), C28A(H28A), C29A(H29A), C30A(H30A), C4B(H4B), C6B(H6B), C16B(H16B), C17B(H17B), C18B(H18B), C22B(H22B), C23B(H23B), C24B(H24B), C28B(H28B), C29B(H29B), C30B(H30B), C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C8S(H8S), C9S(H9S), C10S(H10S), C11S(H11S), C12S(H12S) 6.c Idealised Me refined as rotating group: C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F), C12A(H12G, H12H,H12I), C13A(H13G,H13H,H13I), C14A(H14G,H14H,H14I), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C35A(H35D,H35E,H35F), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB, H9BC), C10B(H10A,H10B,H10C), C12B(H12A,H12B,H12C), C12C(H12D,H12E,H12F), C13B(H13A,H13B,H13C), C13C(H13D,H13E,H13F), C14B(H14A,H14B,H14C), C14C(H14D, H14E,H14F), C33B(H33A,H33B,H33C), C34B(H34A,H34B,H34C), C35B(H35A,H35B,H35C), C7S(H7SA,H7SB,H7SC), C14S(H14J,H14K,H14L) ; _shelx_res_file ; 3pf6.res created by SHELXL-2014/7 TITL 3PF6 in P2(1)/c REM Old TITL 3PF6 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.146, Rweak 0.012, Alpha 0.061, Orientation as input REM Formula found by SHELXT: C84 N8 O4 F9A P2B Co2 REM EADP C12B C12C REM EADP C13B C13C REM EADP C14B C14C CELL 1.54184 11.574338 31.753142 22.054671 90 94.1148 90 ZERR 8 0.000038 0.000103 0.000071 0 0.0003 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Co F N O P UNIT 336 416 8 48 32 16 8 DFIX 41 0.001 P2A F7A P2A F8A P2A F9A P2A F10A P2A F11A P2A F12A DFIX 41 0.001 P2B F7B P2B F8B P2B F9B P2B F10B P2B F11B P2B F12B DFIX 41.414 0.001 F7A F8A F7A F9A F7A F10A F7A F11A DFIX 41.414 0.001 F7B F8B F7B F9B F7B F10B F7B F11B DFIX 41.414 0.001 F12A F8A F12A F9A F12A F10A F12A F11A DFIX 41.414 0.001 F12B F8B F12B F9B F12B F10B F12B F11B DFIX 41.414 0.001 F8A F9A F9A F11A F11A F10A F10A F8A DFIX 41.414 0.001 F8B F9B F9B F11B F11B F10B F10B F8B FLAT F8B F9B F10B F11B SIMU 0.005 0.01 2 C12B C12C C13B C13C C14B C14C ISOR 0.004 0.008 F11A F11B EADP F7A F7B EADP F8A F8B EADP F9A F9B EADP F10A F10B EADP F11A F11B EADP F12A F12B EADP P2A P2B L.S. 10 PLAN 20 BOND $H CONF HTAB LIST 6 fmap 2 acta REM REM REM WGHT 0.064600 6.030800 FVAR 0.17729 0.86064 0.88153 1.58230 CO1A 3 0.477851 0.872584 0.545151 11.00000 0.01565 0.01685 = 0.01323 0.00054 -0.00156 0.00037 O1A 6 0.403032 0.875365 0.459291 11.00000 0.01675 0.02348 = 0.01549 0.00041 0.00084 0.00207 O2A 6 0.313528 0.893967 0.561450 11.00000 0.01945 0.02136 = 0.01463 -0.00168 -0.00175 0.00214 N1A 5 0.520872 0.872398 0.640132 11.00000 0.02117 0.01690 = 0.01694 0.00020 -0.00250 -0.00127 N2A 5 0.649538 0.847429 0.541269 11.00000 0.01652 0.01878 = 0.02414 0.00169 0.00017 -0.00096 N3A 5 0.555677 0.936487 0.561817 11.00000 0.01926 0.01752 = 0.02508 0.00249 -0.00191 -0.00042 N4A 5 0.431760 0.805583 0.571716 11.00000 0.01726 0.01616 = 0.01884 -0.00001 0.00022 -0.00029 C1A 1 0.294841 0.885063 0.456400 11.00000 0.01704 0.01263 = 0.01557 0.00056 0.00080 -0.00073 C2A 1 0.244716 0.896037 0.513355 11.00000 0.01858 0.01265 = 0.01506 0.00005 -0.00046 -0.00067 C3A 1 0.124720 0.908381 0.512178 11.00000 0.02100 0.01748 = 0.01674 0.00001 0.00185 0.00206 C4A 1 0.062756 0.907945 0.456790 11.00000 0.01820 0.02108 = 0.01947 -0.00040 0.00026 0.00377 AFIX 43 H4A 2 -0.015059 0.915422 0.455631 11.00000 -1.20000 AFIX 0 C5A 1 0.109559 0.896781 0.400660 11.00000 0.01920 0.01357 = 0.01566 0.00116 -0.00165 -0.00052 C6A 1 0.224139 0.885566 0.401179 11.00000 0.01990 0.01288 = 0.01398 -0.00007 0.00165 -0.00101 AFIX 43 H6A 2 0.255655 0.878237 0.365021 11.00000 -1.20000 AFIX 0 C7A 1 0.072250 0.921656 0.571041 11.00000 0.02479 0.02876 = 0.01704 -0.00126 0.00328 0.00934 C8A 1 -0.056132 0.933710 0.560148 11.00000 0.03159 0.05595 = 0.02226 0.00078 0.00672 0.02097 AFIX 137 H8AA 2 -0.063588 0.957015 0.532415 11.00000 -1.50000 H8AB 2 -0.086023 0.941547 0.598043 11.00000 -1.50000 H8AC 2 -0.098996 0.910099 0.543181 11.00000 -1.50000 AFIX 0 C9A 1 0.138961 0.960121 0.598008 11.00000 0.04574 0.02306 = 0.02357 -0.00556 0.00518 0.01014 AFIX 137 H9AA 2 0.219416 0.953080 0.605324 11.00000 -1.50000 H9AB 2 0.108021 0.968044 0.635602 11.00000 -1.50000 H9AC 2 0.130998 0.983196 0.569894 11.00000 -1.50000 AFIX 0 C10A 1 0.080839 0.884935 0.616451 11.00000 0.02598 0.03327 = 0.01906 0.00120 0.00527 0.00194 AFIX 137 H10D 2 0.037393 0.861382 0.599726 11.00000 -1.50000 H10E 2 0.049965 0.893504 0.653775 11.00000 -1.50000 H10F 2 0.160529 0.876961 0.624238 11.00000 -1.50000 AFIX 0 C11A 1 0.028759 0.897796 0.342690 11.00000 0.02002 0.02488 = 0.01704 0.00041 -0.00378 0.00272 C12A 1 0.094152 0.889910 0.285938 11.00000 0.02763 0.03769 = 0.01607 -0.00211 -0.00449 0.00336 AFIX 137 H12G 2 0.154504 0.910482 0.283804 11.00000 -1.50000 H12H 2 0.041457 0.892068 0.250424 11.00000 -1.50000 H12I 2 0.127551 0.862227 0.287956 11.00000 -1.50000 AFIX 0 C13A 1 -0.029635 0.941086 0.335711 11.00000 0.05276 0.04177 = 0.02395 0.00091 -0.00773 0.02480 AFIX 137 H13G 2 -0.076107 0.945938 0.369375 11.00000 -1.50000 H13H 2 -0.077940 0.941838 0.298477 11.00000 -1.50000 H13I 2 0.028612 0.962564 0.334914 11.00000 -1.50000 AFIX 0 C14A 1 -0.063054 0.863441 0.346575 11.00000 0.03156 0.05718 = 0.02856 0.00110 -0.00668 -0.01865 AFIX 137 H14G 2 -0.026290 0.836323 0.347957 11.00000 -1.50000 H14H 2 -0.117088 0.864995 0.311529 11.00000 -1.50000 H14I 2 -0.103406 0.867444 0.382676 11.00000 -1.50000 AFIX 0 C15A 1 0.703765 0.832737 0.493138 11.00000 0.01850 0.02116 = 0.03199 0.00255 0.00543 -0.00024 C16A 1 0.807971 0.810956 0.501857 11.00000 0.02276 0.03227 = 0.04325 0.00346 0.01024 0.00632 AFIX 43 H16A 2 0.845510 0.801409 0.468586 11.00000 -1.20000 AFIX 0 C17A 1 0.855201 0.803613 0.559928 11.00000 0.02229 0.03990 = 0.05305 0.00781 0.00312 0.01038 AFIX 43 H17A 2 0.923890 0.788512 0.566080 11.00000 -1.20000 AFIX 0 C18A 1 0.800328 0.818724 0.609013 11.00000 0.02217 0.03029 = 0.03889 0.00720 -0.00611 0.00328 AFIX 43 H18A 2 0.831373 0.814116 0.648523 11.00000 -1.20000 AFIX 0 C19A 1 0.698443 0.840806 0.598117 11.00000 0.01795 0.01847 = 0.02843 0.00352 -0.00318 -0.00213 C20A 1 0.644007 0.860377 0.651744 11.00000 0.02429 0.02278 = 0.02276 0.00126 -0.00879 0.00159 AFIX 23 H20C 2 0.650329 0.840593 0.685330 11.00000 -1.20000 H20D 2 0.687985 0.885288 0.664270 11.00000 -1.20000 AFIX 0 C21A 1 0.608488 0.962476 0.524050 11.00000 0.02364 0.02061 = 0.03680 0.00838 0.00217 0.00130 C22A 1 0.664681 0.999064 0.546055 11.00000 0.03645 0.01884 = 0.05497 0.00956 0.00389 -0.00553 AFIX 43 H22A 2 0.699787 1.016933 0.519473 11.00000 -1.20000 AFIX 0 C23A 1 0.667874 1.008524 0.606973 11.00000 0.04849 0.01884 = 0.05580 0.00023 -0.00748 -0.00917 AFIX 43 H23A 2 0.705708 1.032629 0.621868 11.00000 -1.20000 AFIX 0 C24A 1 0.614361 0.981902 0.645937 11.00000 0.04418 0.01934 = 0.03782 -0.00282 -0.00856 -0.00371 AFIX 43 H24A 2 0.615536 0.987665 0.687320 11.00000 -1.20000 AFIX 0 C25A 1 0.558714 0.946255 0.621506 11.00000 0.02644 0.01615 = 0.02678 -0.00093 -0.00658 0.00065 C26A 1 0.500088 0.915850 0.661441 11.00000 0.02957 0.02037 = 0.01751 -0.00428 -0.00361 -0.00023 AFIX 23 H26C 2 0.530856 0.919010 0.703272 11.00000 -1.20000 H26D 2 0.417558 0.921519 0.659572 11.00000 -1.20000 AFIX 0 C27A 1 0.418783 0.770184 0.538172 11.00000 0.01584 0.01880 = 0.02532 -0.00395 -0.00091 0.00196 C28A 1 0.406816 0.730817 0.565576 11.00000 0.02266 0.01577 = 0.03674 -0.00333 0.00322 -0.00050 AFIX 43 H28A 2 0.394788 0.706889 0.541635 11.00000 -1.20000 AFIX 0 C29A 1 0.412847 0.727510 0.627961 11.00000 0.02760 0.01778 = 0.03899 0.00661 0.00373 -0.00115 AFIX 43 H29A 2 0.407017 0.701373 0.646522 11.00000 -1.20000 AFIX 0 C30A 1 0.427731 0.763722 0.662640 11.00000 0.02836 0.02342 = 0.02475 0.00695 0.00107 -0.00318 AFIX 43 H30A 2 0.432923 0.762388 0.704872 11.00000 -1.20000 AFIX 0 C31A 1 0.434718 0.802057 0.632871 11.00000 0.01929 0.01957 = 0.02004 0.00216 -0.00065 -0.00252 C32A 1 0.442645 0.842622 0.668287 11.00000 0.03036 0.02265 = 0.01453 0.00250 0.00161 -0.00425 AFIX 23 H32C 2 0.366195 0.855031 0.669117 11.00000 -1.20000 H32D 2 0.471595 0.836955 0.709851 11.00000 -1.20000 AFIX 0 C33A 1 0.651694 0.840368 0.429865 11.00000 0.02503 0.03677 = 0.02835 -0.00015 0.00818 0.00454 AFIX 137 H33D 2 0.570906 0.846854 0.431206 11.00000 -1.50000 H33E 2 0.660316 0.815573 0.405696 11.00000 -1.50000 H33F 2 0.690523 0.863563 0.412186 11.00000 -1.50000 AFIX 0 C34A 1 0.609208 0.950579 0.458460 11.00000 0.03726 0.03179 = 0.03531 0.01008 0.01136 -0.00306 AFIX 137 H34D 2 0.678009 0.934747 0.452212 11.00000 -1.50000 H34E 2 0.607835 0.975608 0.434002 11.00000 -1.50000 H34F 2 0.542243 0.933747 0.447066 11.00000 -1.50000 AFIX 0 C35A 1 0.421165 0.773135 0.470628 11.00000 0.02945 0.02354 = 0.02493 -0.00666 -0.00109 0.00140 AFIX 137 H35D 2 0.390752 0.799921 0.457072 11.00000 -1.50000 H35E 2 0.374756 0.750998 0.451890 11.00000 -1.50000 H35F 2 0.499516 0.770383 0.459546 11.00000 -1.50000 AFIX 0 CO1B 3 0.056071 0.635817 0.544310 11.00000 0.01527 0.01653 = 0.01150 0.00054 -0.00119 0.00094 O1B 6 0.142266 0.630092 0.626551 11.00000 0.01577 0.02144 = 0.01493 0.00077 0.00018 0.00305 O2B 6 0.219957 0.616212 0.519620 11.00000 0.01777 0.02208 = 0.01583 -0.00177 -0.00025 0.00223 N1B 5 -0.002464 0.639128 0.451331 11.00000 0.02104 0.02083 = 0.01457 0.00153 0.00007 -0.00216 N2B 5 -0.111029 0.664256 0.557096 11.00000 0.01605 0.01750 = 0.01878 0.00270 0.00037 0.00044 N3B 5 -0.032200 0.574382 0.529324 11.00000 0.02000 0.01650 = 0.01851 -0.00004 -0.00077 0.00032 N4B 5 0.101518 0.703256 0.518590 11.00000 0.01694 0.01688 = 0.02079 0.00165 0.00125 -0.00034 C1B 1 0.250863 0.621368 0.625021 11.00000 0.01614 0.01222 = 0.01772 0.00039 0.00082 -0.00073 C2B 1 0.294485 0.614082 0.565184 11.00000 0.01727 0.01240 = 0.01722 -0.00013 0.00102 -0.00072 C3B 1 0.416571 0.605234 0.561428 11.00000 0.01704 0.01548 = 0.02135 -0.00127 0.00236 -0.00001 C4B 1 0.483662 0.603783 0.615396 11.00000 0.01611 0.01801 = 0.02512 -0.00154 0.00070 0.00083 AFIX 43 H4B 2 0.562358 0.598516 0.613486 11.00000 -1.20000 AFIX 0 C5B 1 0.441735 0.609763 0.674443 11.00000 0.01781 0.01318 = 0.02047 0.00112 -0.00289 -0.00070 C6B 1 0.326231 0.618752 0.678131 11.00000 0.01874 0.01445 = 0.01557 0.00096 0.00086 -0.00047 AFIX 43 H6B 2 0.297513 0.623145 0.715937 11.00000 -1.20000 AFIX 0 C7B 1 0.466017 0.596627 0.500025 11.00000 0.01981 0.02117 = 0.02194 -0.00271 0.00422 0.00057 C8B 1 0.596418 0.587375 0.507019 11.00000 0.02260 0.03714 = 0.03165 -0.00434 0.00896 0.00328 AFIX 137 H8BA 2 0.636306 0.610949 0.526037 11.00000 -1.50000 H8BB 2 0.624495 0.582653 0.467672 11.00000 -1.50000 H8BC 2 0.610035 0.562734 0.531725 11.00000 -1.50000 AFIX 0 C9B 1 0.405592 0.557727 0.470512 11.00000 0.02916 0.02365 = 0.02760 -0.00825 0.00706 -0.00081 AFIX 137 H9BA 2 0.414825 0.534184 0.497738 11.00000 -1.50000 H9BB 2 0.439670 0.551190 0.433222 11.00000 -1.50000 H9BC 2 0.324626 0.563564 0.462187 11.00000 -1.50000 AFIX 0 C10B 1 0.447213 0.634655 0.457209 11.00000 0.03083 0.02615 = 0.02386 -0.00010 0.00890 -0.00142 AFIX 137 H10A 2 0.366522 0.641955 0.453669 11.00000 -1.50000 H10B 2 0.471849 0.627577 0.417831 11.00000 -1.50000 H10C 2 0.491535 0.658159 0.473414 11.00000 -1.50000 AFIX 0 C11B 1 0.526954 0.607249 0.730787 11.00000 0.01952 0.02353 = 0.02231 0.00109 -0.00606 0.00149 PART 1 C12B 1 0.464954 0.605620 0.789764 21.00000 0.02717 0.05826 = 0.01965 0.00740 -0.00686 0.00114 AFIX 137 H12A 2 0.521185 0.603150 0.823751 21.00000 -1.50000 H12B 2 0.413983 0.581742 0.788832 21.00000 -1.50000 H12C 2 0.420814 0.630947 0.793692 21.00000 -1.50000 AFIX 0 PART 0 PART 2 C12C 1 0.484729 0.576121 0.775621 -21.00000 0.03580 0.05696 = 0.03029 0.00322 -0.01236 0.00613 AFIX 137 H12D 2 0.526413 0.580094 0.814419 -21.00000 -1.50000 H12E 2 0.497323 0.548013 0.761485 -21.00000 -1.50000 H12F 2 0.403503 0.580392 0.779573 -21.00000 -1.50000 AFIX 0 PART 0 PART 1 C13B 1 0.602174 0.567770 0.728425 21.00000 0.04896 0.04269 = 0.03898 -0.00555 -0.01776 0.02469 AFIX 137 H13A 2 0.645770 0.568806 0.693031 21.00000 -1.50000 H13B 2 0.553572 0.543238 0.726549 21.00000 -1.50000 H13C 2 0.654400 0.566482 0.764214 21.00000 -1.50000 AFIX 0 PART 0 PART 2 C13C 1 0.650232 0.593983 0.716422 -21.00000 0.03921 0.05903 = 0.03686 0.00558 -0.01804 0.00167 AFIX 137 H13D 2 0.684243 0.615742 0.693283 -21.00000 -1.50000 H13E 2 0.646471 0.568331 0.693329 -21.00000 -1.50000 H13F 2 0.696716 0.589619 0.753714 -21.00000 -1.50000 AFIX 0 PART 0 PART 1 C14B 1 0.602180 0.646822 0.732583 21.00000 0.03795 0.04240 = 0.03642 0.00617 -0.01666 -0.01807 AFIX 137 H14A 2 0.554611 0.671117 0.737944 21.00000 -1.50000 H14B 2 0.639002 0.649330 0.695109 21.00000 -1.50000 H14C 2 0.660202 0.644887 0.765825 21.00000 -1.50000 AFIX 0 PART 0 PART 2 C14C 1 0.527835 0.649668 0.761748 -21.00000 0.04268 0.05967 = 0.04137 -0.00037 -0.01406 -0.00697 AFIX 137 H14D 2 0.583988 0.649518 0.795967 -21.00000 -1.50000 H14E 2 0.452493 0.655371 0.775401 -21.00000 -1.50000 H14F 2 0.547585 0.671086 0.733562 -21.00000 -1.50000 AFIX 0 PART 0 C15B 1 -0.153681 0.679853 0.608021 11.00000 0.01739 0.02232 = 0.02234 0.00346 0.00244 0.00008 C16B 1 -0.249523 0.706444 0.605129 11.00000 0.02190 0.02991 = 0.03209 0.00224 0.00721 0.00613 AFIX 43 H16B 2 -0.278523 0.716508 0.640611 11.00000 -1.20000 AFIX 0 C17B 1 -0.301144 0.717742 0.549121 11.00000 0.02127 0.03523 = 0.04169 0.00862 0.00169 0.00888 AFIX 43 H17B 2 -0.363387 0.736334 0.546447 11.00000 -1.20000 AFIX 0 C18B 1 -0.259310 0.701117 0.497016 11.00000 0.02043 0.03244 = 0.03019 0.00859 -0.00428 0.00226 AFIX 43 H18B 2 -0.294038 0.707854 0.458917 11.00000 -1.20000 AFIX 0 C19B 1 -0.164988 0.674311 0.502531 11.00000 0.01627 0.01993 = 0.02266 0.00480 -0.00228 -0.00390 C20B 1 -0.125177 0.653358 0.446145 11.00000 0.02144 0.02668 = 0.01804 0.00302 -0.00643 0.00019 AFIX 23 H20A 2 -0.174394 0.629193 0.436534 11.00000 -1.20000 H20B 2 -0.135562 0.672966 0.412469 11.00000 -1.20000 AFIX 0 C21B 1 -0.081079 0.548492 0.568521 11.00000 0.02121 0.01782 = 0.02358 0.00391 0.00047 0.00098 C22B 1 -0.148139 0.513900 0.548404 11.00000 0.02260 0.01856 = 0.03402 0.00323 0.00211 -0.00180 AFIX 43 H22B 2 -0.181824 0.496621 0.576262 11.00000 -1.20000 AFIX 0 C23B 1 -0.164006 0.505569 0.486957 11.00000 0.02362 0.02075 = 0.03714 -0.00364 -0.00154 -0.00334 AFIX 43 H23B 2 -0.207012 0.482325 0.473030 11.00000 -1.20000 AFIX 0 C24B 1 -0.115021 0.532289 0.446321 11.00000 0.02389 0.02383 = 0.02590 -0.00536 -0.00252 -0.00037 AFIX 43 H24B 2 -0.125972 0.527721 0.404653 11.00000 -1.20000 AFIX 0 C25B 1 -0.049373 0.565961 0.469076 11.00000 0.02075 0.01942 = 0.01990 -0.00275 -0.00063 0.00088 C26B 1 0.007929 0.595796 0.427679 11.00000 0.02752 0.02447 = 0.01483 -0.00381 -0.00073 -0.00259 AFIX 23 H26A 2 0.088971 0.588426 0.426020 11.00000 -1.20000 H26B 2 -0.029083 0.593968 0.386888 11.00000 -1.20000 AFIX 0 C27B 1 0.120987 0.737835 0.553357 11.00000 0.01529 0.02062 = 0.02706 -0.00093 -0.00059 0.00181 C28B 1 0.135768 0.777471 0.527352 11.00000 0.02121 0.01712 = 0.04152 -0.00073 0.00389 -0.00004 AFIX 43 H28B 2 0.152683 0.800729 0.552041 11.00000 -1.20000 AFIX 0 C29B 1 0.125198 0.781974 0.465015 11.00000 0.02739 0.02098 = 0.04263 0.01126 0.00614 -0.00138 AFIX 43 H29B 2 0.133200 0.808277 0.447248 11.00000 -1.20000 AFIX 0 C30B 1 0.102406 0.746562 0.429258 11.00000 0.02800 0.02709 = 0.02799 0.01067 0.00326 -0.00194 AFIX 43 H30B 2 0.093769 0.748705 0.387121 11.00000 -1.20000 AFIX 0 C31B 1 0.092814 0.707996 0.457675 11.00000 0.01820 0.02202 = 0.02199 0.00473 0.00041 -0.00182 C32B 1 0.074190 0.668252 0.420867 11.00000 0.02793 0.02722 = 0.01394 0.00424 0.00296 -0.00421 AFIX 23 H32A 2 0.039649 0.675171 0.380730 11.00000 -1.20000 H32B 2 0.148145 0.654726 0.416132 11.00000 -1.20000 AFIX 0 C33B 1 -0.097217 0.667688 0.668769 11.00000 0.02580 0.03485 = 0.01997 0.00165 0.00376 0.00843 AFIX 137 H33A 2 -0.139163 0.644784 0.685224 11.00000 -1.50000 H33B 2 -0.097536 0.691356 0.695840 11.00000 -1.50000 H33C 2 -0.018782 0.659130 0.664159 11.00000 -1.50000 AFIX 0 C34B 1 -0.063444 0.557704 0.635019 11.00000 0.03818 0.03047 = 0.02182 0.00604 0.00063 -0.00857 AFIX 137 H34A 2 0.007842 0.572825 0.643026 11.00000 -1.50000 H34B 2 -0.060167 0.531738 0.657373 11.00000 -1.50000 H34C 2 -0.126684 0.574463 0.647359 11.00000 -1.50000 AFIX 0 C35B 1 0.122734 0.733295 0.620988 11.00000 0.02883 0.02222 = 0.02634 -0.00580 -0.00113 0.00129 AFIX 137 H35A 2 0.045377 0.735971 0.633575 11.00000 -1.50000 H35B 2 0.170785 0.754869 0.640040 11.00000 -1.50000 H35C 2 0.153161 0.706135 0.632714 11.00000 -1.50000 AFIX 0 P1 7 0.267393 0.552649 0.285520 11.00000 0.02802 0.03690 = 0.02191 0.00235 0.00357 0.00139 F1 4 0.340009 0.528454 0.237597 11.00000 0.07519 0.03140 = 0.03653 0.00410 0.02592 0.00636 F2 4 0.157153 0.524717 0.264506 11.00000 0.05703 0.10001 = 0.06409 0.00695 -0.00275 -0.04096 F3 4 0.230252 0.586950 0.235058 11.00000 0.06161 0.05034 = 0.03589 0.00774 -0.00515 0.01700 F4 4 0.306023 0.518287 0.336105 11.00000 0.07781 0.04798 = 0.02727 0.01093 0.00818 0.00782 F5 4 0.378144 0.580413 0.305691 11.00000 0.04335 0.04402 = 0.06019 -0.00532 -0.01033 -0.00115 F6 4 0.195538 0.577352 0.333129 11.00000 0.06712 0.09283 = 0.04324 0.00097 0.02424 0.03319 PART 1 P2A 7 0.761752 0.764262 0.796696 31.00000 0.03976 0.02225 = 0.02250 -0.00253 -0.00942 -0.00310 F7A 4 0.872661 0.765291 0.843219 31.00000 0.04695 0.08562 = 0.05169 -0.01651 -0.02142 -0.00757 F8A 4 0.764972 0.714537 0.796836 31.00000 0.11549 0.02559 = 0.07546 -0.00965 -0.01400 0.00081 F9A 4 0.681459 0.763625 0.851777 31.00000 0.05992 0.12687 = 0.03869 -0.00342 0.00886 0.01933 F10A 4 0.842585 0.764790 0.741721 31.00000 0.07577 0.12066 = 0.04587 -0.01003 0.01592 -0.04234 F11A 4 0.759078 0.814056 0.796542 31.00000 0.21374 0.02319 = 0.11331 -0.00220 -0.03935 0.01195 F12A 4 0.651112 0.763455 0.750273 31.00000 0.05445 0.10924 = 0.04407 0.00033 -0.02271 0.00594 PART 0 PART 2 P2B 7 0.755526 0.766765 0.803933 -31.00000 0.03976 0.02225 = 0.02250 -0.00253 -0.00942 -0.00310 F7B 4 0.829244 0.755810 0.865098 -31.00000 0.04695 0.08562 = 0.05169 -0.01651 -0.02142 -0.00757 F8B 4 0.672096 0.728453 0.814751 -31.00000 0.11549 0.02559 = 0.07546 -0.00965 -0.01400 0.00081 F9B 4 0.675652 0.796682 0.840195 -31.00000 0.05992 0.12687 = 0.03869 -0.00342 0.00886 0.01933 F10B 4 0.835449 0.736859 0.767670 -31.00000 0.07577 0.12066 = 0.04587 -0.01003 0.01592 -0.04234 F11B 4 0.839006 0.805081 0.793135 -31.00000 0.21374 0.02319 = 0.11331 -0.00220 -0.03935 0.01195 F12B 4 0.681869 0.777726 0.742769 -31.00000 0.05445 0.10924 = 0.04407 0.00033 -0.02271 0.00594 PART 0 C1S 1 0.301340 0.691779 0.304470 11.00000 0.04822 0.02692 = 0.02566 0.00258 0.00909 0.00536 AFIX 43 H1S 2 0.305903 0.662638 0.308119 11.00000 -1.20000 AFIX 0 C2S 1 0.393615 0.716027 0.325685 11.00000 0.04626 0.03654 = 0.02396 0.00332 0.00167 0.00402 AFIX 43 H2S 2 0.459863 0.703187 0.343472 11.00000 -1.20000 AFIX 0 C3S 1 0.388878 0.759806 0.320791 11.00000 0.05344 0.03524 = 0.02237 -0.00373 0.00405 -0.00695 AFIX 43 H3S 2 0.452121 0.776226 0.334279 11.00000 -1.20000 AFIX 0 C4S 1 0.288963 0.778317 0.295645 11.00000 0.06212 0.02504 = 0.02559 -0.00322 0.00889 0.00256 AFIX 43 H4S 2 0.284151 0.807505 0.293033 11.00000 -1.20000 AFIX 0 C5S 1 0.195379 0.753842 0.274163 11.00000 0.04588 0.03244 = 0.02249 -0.00131 0.00541 0.01038 AFIX 43 H5S 2 0.128473 0.766801 0.257379 11.00000 -1.20000 AFIX 0 C6S 1 0.200723 0.710054 0.277506 11.00000 0.04169 0.03270 = 0.02149 -0.00536 0.00986 -0.00088 C7S 1 0.101895 0.683413 0.252268 11.00000 0.04493 0.04143 = 0.03592 -0.00673 0.00591 -0.00252 AFIX 137 H7SA 2 0.101518 0.682714 0.208737 11.00000 -1.50000 H7SB 2 0.030264 0.695129 0.263863 11.00000 -1.50000 H7SC 2 0.110547 0.655319 0.268023 11.00000 -1.50000 AFIX 0 C8S 1 0.843120 0.518611 0.277282 11.00000 0.04568 0.04492 = 0.02569 -0.00657 -0.00370 0.01216 AFIX 43 H8S 2 0.910170 0.509707 0.260263 11.00000 -1.20000 AFIX 0 C9S 1 0.771490 0.489916 0.300236 11.00000 0.05960 0.03328 = 0.03449 -0.00953 -0.01032 -0.00406 AFIX 43 H9S 2 0.790870 0.461529 0.298756 11.00000 -1.20000 AFIX 0 C10S 1 0.671636 0.501284 0.325512 11.00000 0.05429 0.04361 = 0.03949 0.00740 -0.01551 -0.02149 AFIX 43 H10S 2 0.624002 0.480995 0.341129 11.00000 -1.20000 AFIX 0 C11S 1 0.643050 0.543059 0.327418 11.00000 0.03044 0.05986 = 0.03090 0.00461 -0.00226 -0.00514 AFIX 43 H11S 2 0.574825 0.551129 0.344025 11.00000 -1.20000 AFIX 0 C12S 1 0.714720 0.573644 0.304832 11.00000 0.03020 0.02881 = 0.02263 0.00000 -0.00358 0.00380 AFIX 43 H12S 2 0.694571 0.601930 0.306962 11.00000 -1.20000 AFIX 0 C13S 1 0.816492 0.562076 0.279053 11.00000 0.03031 0.04654 = 0.02022 0.00279 -0.00318 -0.00396 C14S 1 0.895119 0.593398 0.253414 11.00000 0.03961 0.06758 = 0.04453 0.01969 -0.00006 -0.00853 AFIX 137 H14J 2 0.881561 0.594051 0.209968 11.00000 -1.50000 H14K 2 0.974134 0.585607 0.264017 11.00000 -1.50000 H14L 2 0.880426 0.620760 0.269704 11.00000 -1.50000 AFIX 0 HKLF 4 REM 3PF6 in P2(1)/c REM R1 = 0.0424 for 16488 Fo > 4sig(Fo) and 0.0438 for all 17195 data REM 1083 parameters refined using 85 restraints END WGHT 0.0650 6.0728 REM Instructions for potential hydrogen bonds HTAB C18A F10A HTAB C20A F12B HTAB C26A O2A EQIV $1 x, -y+3/2, z+1/2 HTAB C26A F1_$1 HTAB C33A O1A EQIV $2 x, -y+3/2, z-1/2 HTAB C33A F8B_$2 HTAB C34A O1A HTAB C35A O1A EQIV $3 x-1, -y+3/2, z-1/2 HTAB C18B F9A_$3 HTAB C18B F9B_$3 HTAB C20B F7A_$3 HTAB C20B F7B_$3 EQIV $4 -x, -y+1, -z+1 HTAB C22B F4_$4 HTAB C26B O2B HTAB C26B F6 EQIV $5 x-1, y, z HTAB C33B F10B_$5 HTAB C33B O1B HTAB C34B O1B HTAB C35B O1B REM Highest difference peak 0.688, deepest hole -0.692, 1-sigma level 0.060 Q1 1 0.8334 0.8058 0.8110 11.00000 0.05 0.69 Q2 1 0.8884 0.5512 0.2603 11.00000 0.05 0.68 Q3 1 0.6340 0.6121 0.3198 11.00000 0.05 0.57 Q4 1 0.8192 0.7956 0.7561 11.00000 0.05 0.56 Q5 1 0.2843 0.5250 0.2843 11.00000 0.05 0.53 Q6 1 0.3871 0.8643 0.3639 11.00000 0.05 0.53 Q7 1 0.1693 0.5467 0.3369 11.00000 0.05 0.49 Q8 1 0.7898 0.7263 0.7764 11.00000 0.05 0.48 Q9 1 0.8120 0.5913 0.2809 11.00000 0.05 0.48 Q10 1 0.7338 0.7581 0.8623 11.00000 0.05 0.47 Q11 1 0.7036 0.8118 0.8252 11.00000 0.05 0.45 Q12 1 0.3298 0.5831 0.3380 11.00000 0.05 0.44 Q13 1 0.6995 0.5298 0.3097 11.00000 0.05 0.43 Q14 1 0.8643 0.7666 0.8604 11.00000 0.05 0.43 Q15 1 -0.0387 0.6287 0.3632 11.00000 0.05 0.43 Q16 1 0.7389 0.7684 0.7300 11.00000 0.05 0.40 Q17 1 0.2751 0.6175 0.5970 11.00000 0.05 0.35 Q18 1 0.3900 0.5526 0.3023 11.00000 0.05 0.34 Q19 1 0.2673 0.8909 0.4813 11.00000 0.05 0.33 Q20 1 0.0987 0.9144 0.5417 11.00000 0.05 0.32 ; _shelx_res_checksum 95874 _olex2_exptl_crystal_mounting_method 'MiTeGen mount with cryoprotectant oil' _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 2.381 _oxdiff_exptl_absorpt_empirical_full_min 0.493 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 Co1A Co 0.47785(2) 0.87258(2) 0.54515(2) 0.01537(7) Uani 1 1 d . . . . . O1A O 0.40303(11) 0.87537(4) 0.45929(5) 0.0186(2) Uani 1 1 d . . . . . O2A O 0.31353(10) 0.89397(4) 0.56145(5) 0.0186(2) Uani 1 1 d . . . . . N1A N 0.52087(13) 0.87240(5) 0.64013(7) 0.0185(3) Uani 1 1 d . . . . . N2A N 0.64954(13) 0.84743(5) 0.54127(7) 0.0199(3) Uani 1 1 d . . . . . N3A N 0.55568(13) 0.93649(5) 0.56182(7) 0.0208(3) Uani 1 1 d . . . . . N4A N 0.43176(12) 0.80558(5) 0.57172(7) 0.0175(3) Uani 1 1 d . . . . . C1A C 0.29484(14) 0.88506(5) 0.45640(7) 0.0151(3) Uani 1 1 d . . . . . C2A C 0.24472(14) 0.89604(5) 0.51336(7) 0.0155(3) Uani 1 1 d . . . . . C3A C 0.12472(15) 0.90838(5) 0.51218(8) 0.0184(3) Uani 1 1 d . . . . . C4A C 0.06276(15) 0.90795(6) 0.45679(8) 0.0196(3) Uani 1 1 d . . . . . H4A H -0.0151 0.9154 0.4556 0.024 Uiso 1 1 calc R . . . . C5A C 0.10956(15) 0.89678(5) 0.40066(8) 0.0163(3) Uani 1 1 d . . . . . C6A C 0.22414(15) 0.88557(5) 0.40118(7) 0.0156(3) Uani 1 1 d . . . . . H6A H 0.2557 0.8782 0.3650 0.019 Uiso 1 1 calc R . . . . C7A C 0.07225(16) 0.92166(6) 0.57104(8) 0.0234(4) Uani 1 1 d . . . . . C8A C -0.05613(19) 0.93371(8) 0.56015(10) 0.0364(5) Uani 1 1 d . . . . . H8AA H -0.0636 0.9570 0.5324 0.055 Uiso 1 1 calc GR . . . . H8AB H -0.0860 0.9415 0.5980 0.055 Uiso 1 1 calc GR . . . . H8AC H -0.0990 0.9101 0.5432 0.055 Uiso 1 1 calc GR . . . . C9A C 0.1390(2) 0.96012(6) 0.59801(9) 0.0307(4) Uani 1 1 d . . . . . H9AA H 0.2194 0.9531 0.6053 0.046 Uiso 1 1 calc GR . . . . H9AB H 0.1080 0.9680 0.6356 0.046 Uiso 1 1 calc GR . . . . H9AC H 0.1310 0.9832 0.5699 0.046 Uiso 1 1 calc GR . . . . C10A C 0.08084(17) 0.88493(7) 0.61645(9) 0.0259(4) Uani 1 1 d . . . . . H10D H 0.0374 0.8614 0.5997 0.039 Uiso 1 1 calc GR . . . . H10E H 0.0500 0.8935 0.6538 0.039 Uiso 1 1 calc GR . . . . H10F H 0.1605 0.8770 0.6242 0.039 Uiso 1 1 calc GR . . . . C11A C 0.02876(15) 0.89780(6) 0.34269(8) 0.0209(4) Uani 1 1 d . . . . . C12A C 0.09415(17) 0.88991(7) 0.28594(8) 0.0274(4) Uani 1 1 d . . . . . H12G H 0.1545 0.9105 0.2838 0.041 Uiso 1 1 calc GR . . . . H12H H 0.0415 0.8921 0.2504 0.041 Uiso 1 1 calc GR . . . . H12I H 0.1276 0.8622 0.2880 0.041 Uiso 1 1 calc GR . . . . C13A C -0.0296(2) 0.94109(8) 0.33571(10) 0.0400(6) Uani 1 1 d . . . . . H13G H -0.0761 0.9459 0.3694 0.060 Uiso 1 1 calc GR . . . . H13H H -0.0779 0.9418 0.2985 0.060 Uiso 1 1 calc GR . . . . H13I H 0.0286 0.9626 0.3349 0.060 Uiso 1 1 calc GR . . . . C14A C -0.0631(2) 0.86344(9) 0.34657(11) 0.0395(5) Uani 1 1 d . . . . . H14G H -0.0263 0.8363 0.3480 0.059 Uiso 1 1 calc GR . . . . H14H H -0.1171 0.8650 0.3115 0.059 Uiso 1 1 calc GR . . . . H14I H -0.1034 0.8674 0.3827 0.059 Uiso 1 1 calc GR . . . . C15A C 0.70377(16) 0.83274(6) 0.49314(9) 0.0237(4) Uani 1 1 d . . . . . C16A C 0.80797(17) 0.81096(7) 0.50186(11) 0.0324(5) Uani 1 1 d . . . . . H16A H 0.8455 0.8014 0.4686 0.039 Uiso 1 1 calc R . . . . C17A C 0.85520(19) 0.80361(8) 0.55993(12) 0.0384(5) Uani 1 1 d . . . . . H17A H 0.9239 0.7885 0.5661 0.046 Uiso 1 1 calc R . . . . C18A C 0.80033(17) 0.81872(7) 0.60901(10) 0.0309(4) Uani 1 1 d . . . . . H18A H 0.8314 0.8141 0.6485 0.037 Uiso 1 1 calc R . . . . C19A C 0.69844(15) 0.84081(6) 0.59812(9) 0.0219(4) Uani 1 1 d . . . . . C20A C 0.64401(16) 0.86038(6) 0.65174(9) 0.0238(4) Uani 1 1 d . . . . . H20C H 0.6503 0.8406 0.6853 0.029 Uiso 1 1 calc R . . . . H20D H 0.6880 0.8853 0.6643 0.029 Uiso 1 1 calc R . . . . C21A C 0.60849(17) 0.96248(6) 0.52405(10) 0.0270(4) Uani 1 1 d . . . . . C22A C 0.6647(2) 0.99906(7) 0.54605(12) 0.0367(5) Uani 1 1 d . . . . . H22A H 0.6998 1.0169 0.5195 0.044 Uiso 1 1 calc R . . . . C23A C 0.6679(2) 1.00852(7) 0.60697(12) 0.0416(6) Uani 1 1 d . . . . . H23A H 0.7057 1.0326 0.6219 0.050 Uiso 1 1 calc R . . . . C24A C 0.6144(2) 0.98190(6) 0.64594(11) 0.0343(5) Uani 1 1 d . . . . . H24A H 0.6155 0.9877 0.6873 0.041 Uiso 1 1 calc R . . . . C25A C 0.55871(17) 0.94626(6) 0.62151(9) 0.0235(4) Uani 1 1 d . . . . . C26A C 0.50009(17) 0.91585(6) 0.66144(8) 0.0227(4) Uani 1 1 d . . . . . H26C H 0.5309 0.9190 0.7033 0.027 Uiso 1 1 calc R . . . . H26D H 0.4176 0.9215 0.6596 0.027 Uiso 1 1 calc R . . . . C27A C 0.41878(15) 0.77018(6) 0.53817(8) 0.0201(3) Uani 1 1 d . . . . . C28A C 0.40682(16) 0.73082(6) 0.56558(9) 0.0250(4) Uani 1 1 d . . . . . H28A H 0.3948 0.7069 0.5416 0.030 Uiso 1 1 calc R . . . . C29A C 0.41285(17) 0.72751(6) 0.62796(10) 0.0281(4) Uani 1 1 d . . . . . H29A H 0.4070 0.7014 0.6465 0.034 Uiso 1 1 calc R . . . . C30A C 0.42773(17) 0.76372(6) 0.66264(9) 0.0256(4) Uani 1 1 d . . . . . H30A H 0.4329 0.7624 0.7049 0.031 Uiso 1 1 calc R . . . . C31A C 0.43472(15) 0.80206(6) 0.63287(8) 0.0197(3) Uani 1 1 d . . . . . C32A C 0.44265(17) 0.84262(6) 0.66829(8) 0.0225(4) Uani 1 1 d . . . . . H32C H 0.3662 0.8550 0.6691 0.027 Uiso 1 1 calc R . . . . H32D H 0.4716 0.8370 0.7099 0.027 Uiso 1 1 calc R . . . . C33A C 0.65169(18) 0.84037(7) 0.42987(9) 0.0297(4) Uani 1 1 d . . . . . H33D H 0.5709 0.8469 0.4312 0.045 Uiso 1 1 calc GR . . . . H33E H 0.6603 0.8156 0.4057 0.045 Uiso 1 1 calc GR . . . . H33F H 0.6905 0.8636 0.4122 0.045 Uiso 1 1 calc GR . . . . C34A C 0.6092(2) 0.95058(7) 0.45846(10) 0.0344(5) Uani 1 1 d . . . . . H34D H 0.6780 0.9347 0.4522 0.052 Uiso 1 1 calc GR . . . . H34E H 0.6078 0.9756 0.4340 0.052 Uiso 1 1 calc GR . . . . H34F H 0.5422 0.9337 0.4471 0.052 Uiso 1 1 calc GR . . . . C35A C 0.42117(18) 0.77314(6) 0.47063(9) 0.0261(4) Uani 1 1 d . . . . . H35D H 0.3908 0.7999 0.4571 0.039 Uiso 1 1 calc GR . . . . H35E H 0.3748 0.7510 0.4519 0.039 Uiso 1 1 calc GR . . . . H35F H 0.4995 0.7704 0.4595 0.039 Uiso 1 1 calc GR . . . . Co1B Co 0.05607(2) 0.63582(2) 0.54431(2) 0.01453(7) Uani 1 1 d . . . . . O1B O 0.14227(10) 0.63009(4) 0.62655(5) 0.0174(2) Uani 1 1 d . . . . . O2B O 0.21996(10) 0.61621(4) 0.51962(5) 0.0186(2) Uani 1 1 d . . . . . N1B N -0.00246(13) 0.63913(5) 0.45133(7) 0.0189(3) Uani 1 1 d . . . . . N2B N -0.11103(12) 0.66426(5) 0.55710(7) 0.0175(3) Uani 1 1 d . . . . . N3B N -0.03220(13) 0.57438(5) 0.52932(7) 0.0184(3) Uani 1 1 d . . . . . N4B N 0.10152(12) 0.70326(5) 0.51859(7) 0.0182(3) Uani 1 1 d . . . . . C1B C 0.25086(14) 0.62137(5) 0.62502(8) 0.0154(3) Uani 1 1 d . . . . . C2B C 0.29449(14) 0.61408(5) 0.56518(8) 0.0156(3) Uani 1 1 d . . . . . C3B C 0.41657(15) 0.60523(5) 0.56143(8) 0.0179(3) Uani 1 1 d . . . . . C4B C 0.48366(15) 0.60378(5) 0.61540(8) 0.0198(3) Uani 1 1 d . . . . . H4B H 0.5624 0.5985 0.6135 0.024 Uiso 1 1 calc R . . . . C5B C 0.44173(15) 0.60976(5) 0.67444(8) 0.0174(3) Uani 1 1 d . . . . . C6B C 0.32623(15) 0.61875(5) 0.67813(8) 0.0163(3) Uani 1 1 d . . . . . H6B H 0.2975 0.6231 0.7159 0.020 Uiso 1 1 calc R . . . . C7B C 0.46602(15) 0.59663(6) 0.50003(8) 0.0208(3) Uani 1 1 d . . . . . C8B C 0.59642(17) 0.58737(7) 0.50702(10) 0.0301(4) Uani 1 1 d . . . . . H8BA H 0.6363 0.6109 0.5260 0.045 Uiso 1 1 calc GR . . . . H8BB H 0.6245 0.5827 0.4677 0.045 Uiso 1 1 calc GR . . . . H8BC H 0.6100 0.5627 0.5317 0.045 Uiso 1 1 calc GR . . . . C9B C 0.40559(17) 0.55773(6) 0.47051(9) 0.0266(4) Uani 1 1 d . . . . . H9BA H 0.4148 0.5342 0.4977 0.040 Uiso 1 1 calc GR . . . . H9BB H 0.4397 0.5512 0.4332 0.040 Uiso 1 1 calc GR . . . . H9BC H 0.3246 0.5636 0.4622 0.040 Uiso 1 1 calc GR . . . . C10B C 0.44721(18) 0.63466(6) 0.45721(9) 0.0266(4) Uani 1 1 d . . . . . H10A H 0.3665 0.6420 0.4537 0.040 Uiso 1 1 calc GR . . . . H10B H 0.4718 0.6276 0.4178 0.040 Uiso 1 1 calc GR . . . . H10C H 0.4915 0.6582 0.4734 0.040 Uiso 1 1 calc GR . . . . C11B C 0.52695(16) 0.60725(6) 0.73079(8) 0.0221(4) Uani 1 1 d . . . . . C12B C 0.4650(2) 0.60562(10) 0.78976(11) 0.0354(6) Uani 0.861(4) 1 d . U P A 1 H12A H 0.5212 0.6032 0.8238 0.053 Uiso 0.861(4) 1 calc GR . P A 1 H12B H 0.4140 0.5817 0.7888 0.053 Uiso 0.861(4) 1 calc GR . P A 1 H12C H 0.4208 0.6309 0.7937 0.053 Uiso 0.861(4) 1 calc GR . P A 1 C12C C 0.4847(15) 0.5761(7) 0.7756(8) 0.042(3) Uani 0.139(4) 1 d . U P A 2 H12D H 0.5264 0.5801 0.8144 0.063 Uiso 0.139(4) 1 calc GR . P A 2 H12E H 0.4973 0.5480 0.7615 0.063 Uiso 0.139(4) 1 calc GR . P A 2 H12F H 0.4035 0.5804 0.7796 0.063 Uiso 0.139(4) 1 calc GR . P A 2 C13B C 0.6022(3) 0.56777(10) 0.72843(13) 0.0445(8) Uani 0.861(4) 1 d . U P A 1 H13A H 0.6458 0.5688 0.6930 0.067 Uiso 0.861(4) 1 calc GR . P A 1 H13B H 0.5536 0.5432 0.7265 0.067 Uiso 0.861(4) 1 calc GR . P A 1 H13C H 0.6544 0.5665 0.7642 0.067 Uiso 0.861(4) 1 calc GR . P A 1 C13C C 0.6502(16) 0.5940(7) 0.7164(8) 0.046(3) Uani 0.139(4) 1 d . U P A 2 H13D H 0.6842 0.6157 0.6933 0.069 Uiso 0.139(4) 1 calc GR . P A 2 H13E H 0.6465 0.5683 0.6933 0.069 Uiso 0.139(4) 1 calc GR . P A 2 H13F H 0.6967 0.5896 0.7537 0.069 Uiso 0.139(4) 1 calc GR . P A 2 C14B C 0.6022(2) 0.64682(9) 0.73258(13) 0.0399(7) Uani 0.861(4) 1 d . U P A 1 H14A H 0.5546 0.6711 0.7379 0.060 Uiso 0.861(4) 1 calc GR . P A 1 H14B H 0.6390 0.6493 0.6951 0.060 Uiso 0.861(4) 1 calc GR . P A 1 H14C H 0.6602 0.6449 0.7658 0.060 Uiso 0.861(4) 1 calc GR . P A 1 C14C C 0.5278(18) 0.6497(7) 0.7617(9) 0.049(3) Uani 0.139(4) 1 d . U P A 2 H14D H 0.5840 0.6495 0.7960 0.073 Uiso 0.139(4) 1 calc GR . P A 2 H14E H 0.4525 0.6554 0.7754 0.073 Uiso 0.139(4) 1 calc GR . P A 2 H14F H 0.5476 0.6711 0.7336 0.073 Uiso 0.139(4) 1 calc GR . P A 2 C15B C -0.15368(15) 0.67985(6) 0.60802(8) 0.0206(3) Uani 1 1 d . . . . . C16B C -0.24952(17) 0.70644(7) 0.60513(10) 0.0277(4) Uani 1 1 d . . . . . H16B H -0.2785 0.7165 0.6406 0.033 Uiso 1 1 calc R . . . . C17B C -0.30114(17) 0.71774(7) 0.54912(10) 0.0328(5) Uani 1 1 d . . . . . H17B H -0.3634 0.7363 0.5464 0.039 Uiso 1 1 calc R . . . . C18B C -0.25931(17) 0.70112(7) 0.49702(9) 0.0280(4) Uani 1 1 d . . . . . H18B H -0.2940 0.7079 0.4589 0.034 Uiso 1 1 calc R . . . . C19B C -0.16499(15) 0.67431(6) 0.50253(8) 0.0198(3) Uani 1 1 d . . . . . C20B C -0.12518(16) 0.65336(6) 0.44614(8) 0.0224(4) Uani 1 1 d . . . . . H20A H -0.1744 0.6292 0.4365 0.027 Uiso 1 1 calc R . . . . H20B H -0.1356 0.6730 0.4125 0.027 Uiso 1 1 calc R . . . . C21B C -0.08108(15) 0.54849(6) 0.56852(8) 0.0209(3) Uani 1 1 d . . . . . C22B C -0.14814(16) 0.51390(6) 0.54840(9) 0.0251(4) Uani 1 1 d . . . . . H22B H -0.1818 0.4966 0.5763 0.030 Uiso 1 1 calc R . . . . C23B C -0.16401(17) 0.50557(6) 0.48696(10) 0.0273(4) Uani 1 1 d . . . . . H23B H -0.2070 0.4823 0.4730 0.033 Uiso 1 1 calc R . . . . C24B C -0.11502(16) 0.53229(6) 0.44632(9) 0.0247(4) Uani 1 1 d . . . . . H24B H -0.1260 0.5277 0.4047 0.030 Uiso 1 1 calc R . . . . C25B C -0.04937(15) 0.56596(6) 0.46908(8) 0.0201(3) Uani 1 1 d . . . . . C26B C 0.00793(17) 0.59580(6) 0.42768(8) 0.0224(4) Uani 1 1 d . . . . . H26A H 0.0890 0.5884 0.4260 0.027 Uiso 1 1 calc R . . . . H26B H -0.0291 0.5940 0.3869 0.027 Uiso 1 1 calc R . . . . C27B C 0.12099(15) 0.73783(6) 0.55336(9) 0.0211(4) Uani 1 1 d . . . . . C28B C 0.13577(16) 0.77747(6) 0.52735(10) 0.0265(4) Uani 1 1 d . . . . . H28B H 0.1527 0.8007 0.5520 0.032 Uiso 1 1 calc R . . . . C29B C 0.12520(18) 0.78197(6) 0.46502(10) 0.0302(4) Uani 1 1 d . . . . . H29B H 0.1332 0.8083 0.4472 0.036 Uiso 1 1 calc R . . . . C30B C 0.10241(17) 0.74656(6) 0.42926(9) 0.0276(4) Uani 1 1 d . . . . . H30B H 0.0938 0.7487 0.3871 0.033 Uiso 1 1 calc R . . . . C31B C 0.09281(15) 0.70800(6) 0.45768(8) 0.0208(3) Uani 1 1 d . . . . . C32B C 0.07419(17) 0.66825(6) 0.42087(8) 0.0230(4) Uani 1 1 d . . . . . H32A H 0.0396 0.6752 0.3807 0.028 Uiso 1 1 calc R . . . . H32B H 0.1481 0.6547 0.4161 0.028 Uiso 1 1 calc R . . . . C33B C -0.09722(17) 0.66769(7) 0.66877(9) 0.0268(4) Uani 1 1 d . . . . . H33A H -0.1392 0.6448 0.6852 0.040 Uiso 1 1 calc GR . . . . H33B H -0.0975 0.6914 0.6958 0.040 Uiso 1 1 calc GR . . . . H33C H -0.0188 0.6591 0.6642 0.040 Uiso 1 1 calc GR . . . . C34B C -0.06344(19) 0.55770(7) 0.63502(9) 0.0302(4) Uani 1 1 d . . . . . H34A H 0.0078 0.5728 0.6430 0.045 Uiso 1 1 calc GR . . . . H34B H -0.0602 0.5317 0.6574 0.045 Uiso 1 1 calc GR . . . . H34C H -0.1267 0.5745 0.6474 0.045 Uiso 1 1 calc GR . . . . C35B C 0.12273(18) 0.73330(6) 0.62099(9) 0.0259(4) Uani 1 1 d . . . . . H35A H 0.0454 0.7360 0.6336 0.039 Uiso 1 1 calc GR . . . . H35B H 0.1708 0.7549 0.6400 0.039 Uiso 1 1 calc GR . . . . H35C H 0.1532 0.7061 0.6327 0.039 Uiso 1 1 calc GR . . . . P1 P 0.26739(4) 0.55265(2) 0.28552(2) 0.02886(12) Uani 1 1 d . . . . . F1 F 0.34001(14) 0.52845(4) 0.23760(6) 0.0467(4) Uani 1 1 d . . . . . F2 F 0.15715(16) 0.52472(7) 0.26451(9) 0.0741(6) Uani 1 1 d . . . . . F3 F 0.23025(14) 0.58695(5) 0.23506(7) 0.0497(4) Uani 1 1 d . . . . . F4 F 0.30602(15) 0.51829(5) 0.33611(6) 0.0508(4) Uani 1 1 d . . . . . F5 F 0.37814(13) 0.58041(5) 0.30569(7) 0.0499(4) Uani 1 1 d . . . . . F6 F 0.19554(16) 0.57735(7) 0.33313(7) 0.0668(5) Uani 1 1 d . . . . . P2A P 0.76175(7) 0.76426(2) 0.79670(3) 0.02873(15) Uani 0.882(2) 1 d D . P B 1 F7A F 0.87266(11) 0.76529(5) 0.84322(6) 0.0626(6) Uani 0.882(2) 1 d D . P B 1 F8A F 0.76497(15) 0.71454(4) 0.79684(7) 0.0732(7) Uani 0.882(2) 1 d D . P B 1 F9A F 0.68146(12) 0.76363(6) 0.85178(6) 0.0749(7) Uani 0.882(2) 1 d D . P B 1 F10A F 0.84258(13) 0.76479(6) 0.74172(6) 0.0802(8) Uani 0.882(2) 1 d D . P B 1 F11A F 0.75908(17) 0.81406(4) 0.79654(8) 0.1192(13) Uani 0.882(2) 1 d D U P B 1 F12A F 0.65111(12) 0.76345(5) 0.75027(6) 0.0705(7) Uani 0.882(2) 1 d D . P B 1 P2B P 0.7555(5) 0.76676(18) 0.8039(3) 0.02873(15) Uani 0.118(2) 1 d D . P B 2 F7B F 0.8292(8) 0.7558(3) 0.8651(3) 0.0626(6) Uani 0.118(2) 1 d D . P B 2 F8B F 0.6721(7) 0.7285(2) 0.8148(4) 0.0732(7) Uani 0.118(2) 1 d D . P B 2 F9B F 0.6757(7) 0.7967(3) 0.8402(4) 0.0749(7) Uani 0.118(2) 1 d D . P B 2 F10B F 0.8354(7) 0.7369(3) 0.7677(4) 0.0802(8) Uani 0.118(2) 1 d D . P B 2 F11B F 0.8390(8) 0.8051(2) 0.7931(5) 0.1192(13) Uani 0.118(2) 1 d D U P B 2 F12B F 0.6819(8) 0.7777(3) 0.7428(3) 0.0705(7) Uani 0.118(2) 1 d D . P B 2 C1S C 0.3013(2) 0.69178(7) 0.30447(9) 0.0333(5) Uani 1 1 d . . . . . H1S H 0.3059 0.6626 0.3081 0.040 Uiso 1 1 calc R . . . . C2S C 0.3936(2) 0.71603(7) 0.32568(10) 0.0356(5) Uani 1 1 d . . . . . H2S H 0.4599 0.7032 0.3435 0.043 Uiso 1 1 calc R . . . . C3S C 0.3889(2) 0.75981(7) 0.32079(10) 0.0370(5) Uani 1 1 d . . . . . H3S H 0.4521 0.7762 0.3343 0.044 Uiso 1 1 calc R . . . . C4S C 0.2890(2) 0.77832(7) 0.29565(9) 0.0373(5) Uani 1 1 d . . . . . H4S H 0.2842 0.8075 0.2930 0.045 Uiso 1 1 calc R . . . . C5S C 0.1954(2) 0.75384(7) 0.27416(9) 0.0335(5) Uani 1 1 d . . . . . H5S H 0.1285 0.7668 0.2574 0.040 Uiso 1 1 calc R . . . . C6S C 0.2007(2) 0.71005(7) 0.27751(9) 0.0316(4) Uani 1 1 d . . . . . C7S C 0.1019(2) 0.68341(8) 0.25227(11) 0.0406(5) Uani 1 1 d . . . . . H7SA H 0.1015 0.6827 0.2087 0.061 Uiso 1 1 calc GR . . . . H7SB H 0.0303 0.6951 0.2639 0.061 Uiso 1 1 calc GR . . . . H7SC H 0.1105 0.6553 0.2680 0.061 Uiso 1 1 calc GR . . . . C8S C 0.8431(2) 0.51861(8) 0.27728(10) 0.0391(5) Uani 1 1 d . . . . . H8S H 0.9102 0.5097 0.2603 0.047 Uiso 1 1 calc R . . . . C9S C 0.7715(2) 0.48992(8) 0.30024(11) 0.0431(6) Uani 1 1 d . . . . . H9S H 0.7909 0.4615 0.2988 0.052 Uiso 1 1 calc R . . . . C10S C 0.6716(2) 0.50128(8) 0.32551(12) 0.0467(6) Uani 1 1 d . . . . . H10S H 0.6240 0.4810 0.3411 0.056 Uiso 1 1 calc R . . . . C11S C 0.6431(2) 0.54306(9) 0.32742(11) 0.0406(5) Uani 1 1 d . . . . . H11S H 0.5748 0.5511 0.3440 0.049 Uiso 1 1 calc R . . . . C12S C 0.71472(18) 0.57364(7) 0.30483(9) 0.0275(4) Uani 1 1 d . . . . . H12S H 0.6946 0.6019 0.3070 0.033 Uiso 1 1 calc R . . . . C13S C 0.81649(19) 0.56208(8) 0.27905(9) 0.0326(5) Uani 1 1 d . . . . . C14S C 0.8951(2) 0.59340(10) 0.25341(13) 0.0507(7) Uani 1 1 d . . . . . H14J H 0.8816 0.5941 0.2100 0.076 Uiso 1 1 calc GR . . . . H14K H 0.9741 0.5856 0.2640 0.076 Uiso 1 1 calc GR . . . . H14L H 0.8804 0.6208 0.2697 0.076 Uiso 1 1 calc GR . . . . 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 Co1A 0.01565(14) 0.01685(14) 0.01323(13) 0.00054(10) -0.00156(10) 0.00037(10) O1A 0.0167(6) 0.0235(6) 0.0155(6) 0.0004(5) 0.0008(5) 0.0021(5) O2A 0.0195(6) 0.0214(6) 0.0146(6) -0.0017(4) -0.0018(5) 0.0021(5) N1A 0.0212(7) 0.0169(7) 0.0169(7) 0.0002(5) -0.0025(6) -0.0013(5) N2A 0.0165(7) 0.0188(7) 0.0241(8) 0.0017(6) 0.0002(6) -0.0010(5) N3A 0.0193(7) 0.0175(7) 0.0251(8) 0.0025(6) -0.0019(6) -0.0004(6) N4A 0.0173(7) 0.0162(7) 0.0188(7) 0.0000(5) 0.0002(5) -0.0003(5) C1A 0.0170(8) 0.0126(7) 0.0156(8) 0.0006(6) 0.0008(6) -0.0007(6) C2A 0.0186(8) 0.0126(7) 0.0151(8) 0.0001(6) -0.0005(6) -0.0007(6) C3A 0.0210(8) 0.0175(8) 0.0167(8) 0.0000(6) 0.0019(6) 0.0021(6) C4A 0.0182(8) 0.0211(8) 0.0195(8) -0.0004(6) 0.0003(6) 0.0038(6) C5A 0.0192(8) 0.0136(7) 0.0157(8) 0.0012(6) -0.0017(6) -0.0005(6) C6A 0.0199(8) 0.0129(7) 0.0140(7) -0.0001(6) 0.0016(6) -0.0010(6) C7A 0.0248(9) 0.0288(9) 0.0170(8) -0.0013(7) 0.0033(7) 0.0093(7) C8A 0.0316(11) 0.0560(14) 0.0223(10) 0.0008(9) 0.0067(8) 0.0210(10) C9A 0.0457(12) 0.0231(9) 0.0236(9) -0.0056(7) 0.0052(8) 0.0101(8) C10A 0.0260(9) 0.0333(10) 0.0191(9) 0.0012(8) 0.0053(7) 0.0019(8) C11A 0.0200(8) 0.0249(9) 0.0170(8) 0.0004(7) -0.0038(7) 0.0027(7) C12A 0.0276(9) 0.0377(11) 0.0161(8) -0.0021(8) -0.0045(7) 0.0034(8) C13A 0.0528(14) 0.0418(13) 0.0239(10) 0.0009(9) -0.0077(9) 0.0248(11) C14A 0.0316(11) 0.0572(15) 0.0286(11) 0.0011(10) -0.0067(9) -0.0186(10) C15A 0.0185(8) 0.0212(9) 0.0320(10) 0.0025(7) 0.0054(7) -0.0002(7) C16A 0.0228(9) 0.0323(11) 0.0433(12) 0.0035(9) 0.0102(9) 0.0063(8) C17A 0.0223(10) 0.0399(12) 0.0531(14) 0.0078(10) 0.0031(9) 0.0104(9) C18A 0.0222(9) 0.0303(10) 0.0389(11) 0.0072(9) -0.0061(8) 0.0033(8) C19A 0.0180(8) 0.0185(8) 0.0284(9) 0.0035(7) -0.0032(7) -0.0021(7) C20A 0.0243(9) 0.0228(9) 0.0228(9) 0.0013(7) -0.0088(7) 0.0016(7) C21A 0.0236(9) 0.0206(9) 0.0368(11) 0.0084(8) 0.0022(8) 0.0013(7) C22A 0.0365(11) 0.0188(9) 0.0550(14) 0.0096(9) 0.0039(10) -0.0055(8) C23A 0.0485(14) 0.0188(10) 0.0558(15) 0.0002(9) -0.0075(11) -0.0092(9) C24A 0.0442(12) 0.0193(9) 0.0378(12) -0.0028(8) -0.0086(9) -0.0037(8) C25A 0.0264(9) 0.0162(8) 0.0268(9) -0.0009(7) -0.0066(7) 0.0007(7) C26A 0.0296(9) 0.0204(9) 0.0175(8) -0.0043(7) -0.0036(7) -0.0002(7) C27A 0.0158(8) 0.0188(8) 0.0253(9) -0.0039(7) -0.0009(7) 0.0020(6) C28A 0.0227(9) 0.0158(8) 0.0367(11) -0.0033(7) 0.0032(8) -0.0005(7) C29A 0.0276(10) 0.0178(9) 0.0390(11) 0.0066(8) 0.0037(8) -0.0012(7) C30A 0.0284(9) 0.0234(9) 0.0247(9) 0.0069(7) 0.0011(7) -0.0032(7) C31A 0.0193(8) 0.0196(8) 0.0200(8) 0.0022(7) -0.0006(6) -0.0025(6) C32A 0.0304(9) 0.0227(9) 0.0145(8) 0.0025(7) 0.0016(7) -0.0042(7) C33A 0.0250(9) 0.0368(11) 0.0284(10) -0.0001(8) 0.0082(8) 0.0045(8) C34A 0.0373(11) 0.0318(11) 0.0353(11) 0.0101(9) 0.0114(9) -0.0031(9) C35A 0.0295(10) 0.0235(9) 0.0249(9) -0.0067(7) -0.0011(7) 0.0014(7) Co1B 0.01527(13) 0.01653(14) 0.01150(13) 0.00054(9) -0.00119(10) 0.00094(10) O1B 0.0158(6) 0.0214(6) 0.0149(6) 0.0008(4) 0.0002(4) 0.0030(4) O2B 0.0178(6) 0.0221(6) 0.0158(6) -0.0018(5) -0.0002(4) 0.0022(5) N1B 0.0210(7) 0.0208(7) 0.0146(7) 0.0015(5) 0.0001(6) -0.0022(6) N2B 0.0161(6) 0.0175(7) 0.0188(7) 0.0027(5) 0.0004(5) 0.0004(5) N3B 0.0200(7) 0.0165(7) 0.0185(7) 0.0000(5) -0.0008(5) 0.0003(5) N4B 0.0169(7) 0.0169(7) 0.0208(7) 0.0017(5) 0.0013(5) -0.0003(5) C1B 0.0161(8) 0.0122(7) 0.0177(8) 0.0004(6) 0.0008(6) -0.0007(6) C2B 0.0173(8) 0.0124(7) 0.0172(8) -0.0001(6) 0.0010(6) -0.0007(6) C3B 0.0170(8) 0.0155(8) 0.0214(8) -0.0013(6) 0.0024(6) 0.0000(6) C4B 0.0161(8) 0.0180(8) 0.0251(9) -0.0015(7) 0.0007(7) 0.0008(6) C5B 0.0178(8) 0.0132(7) 0.0205(8) 0.0011(6) -0.0029(6) -0.0007(6) C6B 0.0187(8) 0.0144(7) 0.0156(8) 0.0010(6) 0.0009(6) -0.0005(6) C7B 0.0198(8) 0.0212(8) 0.0219(9) -0.0027(7) 0.0042(7) 0.0006(7) C8B 0.0226(9) 0.0371(11) 0.0317(10) -0.0043(8) 0.0090(8) 0.0033(8) C9B 0.0292(10) 0.0237(9) 0.0276(10) -0.0082(7) 0.0071(8) -0.0008(7) C10B 0.0308(10) 0.0262(10) 0.0239(10) -0.0001(7) 0.0089(8) -0.0014(8) C11B 0.0195(8) 0.0235(9) 0.0223(9) 0.0011(7) -0.0061(7) 0.0015(7) C12B 0.0272(12) 0.0583(18) 0.0196(11) 0.0074(11) -0.0069(9) 0.0011(11) C12C 0.036(6) 0.057(6) 0.030(5) 0.003(5) -0.012(5) 0.006(5) C13B 0.0490(17) 0.0427(16) 0.0390(15) -0.0055(12) -0.0178(13) 0.0247(14) C13C 0.039(6) 0.059(6) 0.037(6) 0.006(6) -0.018(5) 0.002(6) C14B 0.0379(14) 0.0424(15) 0.0364(14) 0.0062(11) -0.0167(11) -0.0181(12) C14C 0.043(6) 0.060(6) 0.041(6) 0.000(6) -0.014(5) -0.007(6) C15B 0.0174(8) 0.0223(8) 0.0223(9) 0.0035(7) 0.0024(7) 0.0001(7) C16B 0.0219(9) 0.0299(10) 0.0321(10) 0.0022(8) 0.0072(8) 0.0061(8) C17B 0.0213(9) 0.0352(11) 0.0417(12) 0.0086(9) 0.0017(8) 0.0089(8) C18B 0.0204(9) 0.0324(10) 0.0302(10) 0.0086(8) -0.0043(7) 0.0023(8) C19B 0.0163(8) 0.0199(8) 0.0227(9) 0.0048(7) -0.0023(6) -0.0039(6) C20B 0.0214(9) 0.0267(9) 0.0180(8) 0.0030(7) -0.0064(7) 0.0002(7) C21B 0.0212(8) 0.0178(8) 0.0236(9) 0.0039(7) 0.0005(7) 0.0010(7) C22B 0.0226(9) 0.0186(8) 0.0340(10) 0.0032(7) 0.0021(8) -0.0018(7) C23B 0.0236(9) 0.0208(9) 0.0371(11) -0.0036(8) -0.0015(8) -0.0033(7) C24B 0.0239(9) 0.0238(9) 0.0259(9) -0.0054(7) -0.0025(7) -0.0004(7) C25B 0.0207(8) 0.0194(8) 0.0199(8) -0.0027(7) -0.0006(7) 0.0009(7) C26B 0.0275(9) 0.0245(9) 0.0148(8) -0.0038(7) -0.0007(7) -0.0026(7) C27B 0.0153(8) 0.0206(8) 0.0271(9) -0.0009(7) -0.0006(7) 0.0018(6) C28B 0.0212(9) 0.0171(8) 0.0415(11) -0.0007(8) 0.0039(8) 0.0000(7) C29B 0.0274(10) 0.0210(9) 0.0426(12) 0.0113(8) 0.0061(9) -0.0014(7) C30B 0.0280(9) 0.0271(10) 0.0280(10) 0.0107(8) 0.0033(8) -0.0019(8) C31B 0.0182(8) 0.0220(9) 0.0220(9) 0.0047(7) 0.0004(7) -0.0018(7) C32B 0.0279(9) 0.0272(9) 0.0139(8) 0.0042(7) 0.0030(7) -0.0042(7) C33B 0.0258(9) 0.0348(10) 0.0200(9) 0.0016(8) 0.0038(7) 0.0084(8) C34B 0.0382(11) 0.0305(10) 0.0218(9) 0.0060(8) 0.0006(8) -0.0086(8) C35B 0.0288(10) 0.0222(9) 0.0263(10) -0.0058(7) -0.0011(8) 0.0013(7) P1 0.0280(3) 0.0369(3) 0.0219(2) 0.0023(2) 0.00357(19) 0.0014(2) F1 0.0752(10) 0.0314(7) 0.0365(7) 0.0041(6) 0.0259(7) 0.0064(7) F2 0.0570(11) 0.1000(15) 0.0641(11) 0.0069(10) -0.0027(9) -0.0410(10) F3 0.0616(9) 0.0503(9) 0.0359(7) 0.0077(6) -0.0052(7) 0.0170(7) F4 0.0778(11) 0.0480(8) 0.0273(7) 0.0109(6) 0.0082(7) 0.0078(8) F5 0.0434(8) 0.0440(8) 0.0602(10) -0.0053(7) -0.0103(7) -0.0012(6) F6 0.0671(11) 0.0928(14) 0.0432(9) 0.0010(9) 0.0242(8) 0.0332(10) P2A 0.0398(3) 0.0223(3) 0.0225(3) -0.0025(2) -0.0094(2) -0.0031(2) F7A 0.0470(11) 0.0856(15) 0.0517(12) -0.0165(10) -0.0214(9) -0.0076(10) F8A 0.115(2) 0.0256(9) 0.0755(15) -0.0096(8) -0.0140(14) 0.0008(10) F9A 0.0599(12) 0.127(2) 0.0387(10) -0.0034(12) 0.0089(9) 0.0193(13) F10A 0.0758(14) 0.121(2) 0.0459(11) -0.0100(12) 0.0159(10) -0.0423(14) F11A 0.214(4) 0.0232(10) 0.113(2) -0.0022(11) -0.039(2) 0.0120(14) F12A 0.0545(12) 0.109(2) 0.0441(10) 0.0003(11) -0.0227(9) 0.0059(12) P2B 0.0398(3) 0.0223(3) 0.0225(3) -0.0025(2) -0.0094(2) -0.0031(2) F7B 0.0470(11) 0.0856(15) 0.0517(12) -0.0165(10) -0.0214(9) -0.0076(10) F8B 0.115(2) 0.0256(9) 0.0755(15) -0.0096(8) -0.0140(14) 0.0008(10) F9B 0.0599(12) 0.127(2) 0.0387(10) -0.0034(12) 0.0089(9) 0.0193(13) F10B 0.0758(14) 0.121(2) 0.0459(11) -0.0100(12) 0.0159(10) -0.0423(14) F11B 0.214(4) 0.0232(10) 0.113(2) -0.0022(11) -0.039(2) 0.0120(14) F12B 0.0545(12) 0.109(2) 0.0441(10) 0.0003(11) -0.0227(9) 0.0059(12) C1S 0.0482(12) 0.0269(10) 0.0257(10) 0.0026(8) 0.0091(9) 0.0054(9) C2S 0.0463(13) 0.0365(12) 0.0240(10) 0.0033(8) 0.0017(9) 0.0040(10) C3S 0.0534(14) 0.0352(12) 0.0224(10) -0.0037(8) 0.0041(9) -0.0070(10) C4S 0.0621(15) 0.0250(10) 0.0256(10) -0.0032(8) 0.0089(10) 0.0026(10) C5S 0.0459(12) 0.0324(11) 0.0225(10) -0.0013(8) 0.0054(9) 0.0104(9) C6S 0.0417(12) 0.0327(11) 0.0215(9) -0.0054(8) 0.0099(8) -0.0009(9) C7S 0.0449(13) 0.0414(13) 0.0359(12) -0.0067(10) 0.0059(10) -0.0025(10) C8S 0.0457(13) 0.0449(13) 0.0257(10) -0.0066(9) -0.0037(9) 0.0122(11) C9S 0.0596(16) 0.0333(12) 0.0345(12) -0.0095(9) -0.0103(11) -0.0041(11) C10S 0.0543(15) 0.0436(14) 0.0395(13) 0.0074(11) -0.0155(11) -0.0215(12) C11S 0.0304(11) 0.0599(16) 0.0309(11) 0.0046(10) -0.0023(9) -0.0051(10) C12S 0.0302(10) 0.0288(10) 0.0226(9) 0.0000(7) -0.0036(8) 0.0038(8) C13S 0.0303(10) 0.0465(13) 0.0202(9) 0.0028(8) -0.0032(8) -0.0040(9) C14S 0.0396(13) 0.0676(18) 0.0445(14) 0.0197(13) -0.0001(11) -0.0085(12) 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 5 2 -12 0.2169 0 -20 -2 0.0538 -6 0 -9 0.2163 0 1 -14 0.1604 7 1 0 0.1448 -1 -1 14 0.1672 -7 -1 -1 0.1860 0 21 1 0.0603 0 -20 -2 0.0383 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1A Co1A O2A 79.17(5) O1A Co1A N1A 168.08(6) O1A Co1A N2A 108.26(6) O1A Co1A N3A 104.70(5) O1A Co1A N4A 100.87(5) O2A Co1A N1A 89.02(5) O2A Co1A N2A 171.95(5) O2A Co1A N3A 92.18(5) O2A Co1A N4A 91.52(5) N1A Co1A N2A 83.45(6) N1A Co1A N3A 77.11(6) N1A Co1A N4A 77.64(5) N2A Co1A N3A 88.92(6) N2A Co1A N4A 84.12(5) N3A Co1A N4A 154.41(6) C1A O1A Co1A 113.94(11) C2A O2A Co1A 113.35(11) C20A N1A Co1A 109.09(11) C20A N1A C26A 111.18(14) C26A N1A Co1A 106.19(10) C32A N1A Co1A 108.06(11) C32A N1A C20A 111.97(14) C32A N1A C26A 110.14(14) C15A N2A Co1A 129.88(13) C15A N2A C19A 119.06(16) C19A N2A Co1A 110.31(12) C21A N3A Co1A 130.34(14) C21A N3A C25A 118.68(17) C25A N3A Co1A 110.49(12) C27A N4A Co1A 130.99(12) C27A N4A C31A 118.20(15) C31A N4A Co1A 110.13(11) O1A C1A C2A 117.32(15) O1A C1A C6A 123.02(15) C6A C1A C2A 119.66(15) O2A C2A C1A 115.93(15) O2A C2A C3A 124.72(15) C3A C2A C1A 119.35(15) C2A C3A C7A 119.98(15) C4A C3A C2A 117.06(16) C4A C3A C7A 122.96(16) C3A C4A H4A 117.7 C3A C4A C5A 124.53(16) C5A C4A H4A 117.7 C4A C5A C11A 118.12(15) C6A C5A C4A 118.86(15) C6A C5A C11A 123.03(15) C1A C6A H6A 119.7 C5A C6A C1A 120.53(15) C5A C6A H6A 119.7 C3A C7A C8A 111.96(15) C3A C7A C9A 109.09(16) C3A C7A C10A 109.44(15) C8A C7A C9A 108.36(17) C10A C7A C8A 107.92(17) C10A C7A C9A 110.05(16) C7A C8A H8AA 109.5 C7A C8A H8AB 109.5 C7A C8A H8AC 109.5 H8AA C8A H8AB 109.5 H8AA C8A H8AC 109.5 H8AB C8A H8AC 109.5 C7A C9A H9AA 109.5 C7A C9A H9AB 109.5 C7A C9A H9AC 109.5 H9AA C9A H9AB 109.5 H9AA C9A H9AC 109.5 H9AB C9A H9AC 109.5 C7A C10A H10D 109.5 C7A C10A H10E 109.5 C7A C10A H10F 109.5 H10D C10A H10E 109.5 H10D C10A H10F 109.5 H10E C10A H10F 109.5 C5A C11A C13A 109.95(15) C5A C11A C14A 108.89(15) C12A C11A C5A 111.84(15) C12A C11A C13A 107.75(16) C12A C11A C14A 108.40(17) C14A C11A C13A 109.98(19) C11A C12A H12G 109.5 C11A C12A H12H 109.5 C11A C12A H12I 109.5 H12G C12A H12H 109.5 H12G C12A H12I 109.5 H12H C12A H12I 109.5 C11A C13A H13G 109.5 C11A C13A H13H 109.5 C11A C13A H13I 109.5 H13G C13A H13H 109.5 H13G C13A H13I 109.5 H13H C13A H13I 109.5 C11A C14A H14G 109.5 C11A C14A H14H 109.5 C11A C14A H14I 109.5 H14G C14A H14H 109.5 H14G C14A H14I 109.5 H14H C14A H14I 109.5 N2A C15A C16A 120.58(19) N2A C15A C33A 119.73(16) C16A C15A C33A 119.69(18) C15A C16A H16A 120.2 C17A C16A C15A 119.7(2) C17A C16A H16A 120.2 C16A C17A H17A 120.1 C16A C17A C18A 119.79(19) C18A C17A H17A 120.1 C17A C18A H18A 120.8 C19A C18A C17A 118.4(2) C19A C18A H18A 120.8 N2A C19A C18A 122.41(19) N2A C19A C20A 119.34(16) C18A C19A C20A 118.15(17) N1A C20A C19A 114.87(15) N1A C20A H20C 108.5 N1A C20A H20D 108.5 C19A C20A H20C 108.5 C19A C20A H20D 108.5 H20C C20A H20D 107.5 N3A C21A C22A 120.8(2) N3A C21A C34A 118.47(18) C22A C21A C34A 120.65(19) C21A C22A H22A 120.0 C23A C22A C21A 119.9(2) C23A C22A H22A 120.0 C22A C23A H23A 120.3 C22A C23A C24A 119.5(2) C24A C23A H23A 120.3 C23A C24A H24A 120.9 C23A C24A C25A 118.2(2) C25A C24A H24A 120.9 N3A C25A C24A 122.90(19) N3A C25A C26A 116.29(16) C24A C25A C26A 120.80(18) N1A C26A C25A 108.78(15) N1A C26A H26C 109.9 N1A C26A H26D 109.9 C25A C26A H26C 109.9 C25A C26A H26D 109.9 H26C C26A H26D 108.3 N4A C27A C28A 121.22(17) N4A C27A C35A 119.03(16) C28A C27A C35A 119.72(16) C27A C28A H28A 120.0 C29A C28A C27A 120.01(17) C29A C28A H28A 120.0 C28A C29A H29A 120.5 C28A C29A C30A 118.95(17) C30A C29A H29A 120.5 C29A C30A H30A 120.8 C29A C30A C31A 118.43(18) C31A C30A H30A 120.8 N4A C31A C30A 123.13(17) N4A C31A C32A 116.30(15) C30A C31A C32A 120.55(16) N1A C32A C31A 110.24(15) N1A C32A H32C 109.6 N1A C32A H32D 109.6 C31A C32A H32C 109.6 C31A C32A H32D 109.6 H32C C32A H32D 108.1 C15A C33A H33D 109.5 C15A C33A H33E 109.5 C15A C33A H33F 109.5 H33D C33A H33E 109.5 H33D C33A H33F 109.5 H33E C33A H33F 109.5 C21A C34A H34D 109.5 C21A C34A H34E 109.5 C21A C34A H34F 109.5 H34D C34A H34E 109.5 H34D C34A H34F 109.5 H34E C34A H34F 109.5 C27A C35A H35D 109.5 C27A C35A H35E 109.5 C27A C35A H35F 109.5 H35D C35A H35E 109.5 H35D C35A H35F 109.5 H35E C35A H35F 109.5 O1B Co1B O2B 78.99(5) O1B Co1B N1B 168.70(6) O1B Co1B N2B 107.99(5) O1B Co1B N3B 104.36(5) O1B Co1B N4B 101.54(5) O2B Co1B N1B 89.76(5) O2B Co1B N2B 169.84(5) O2B Co1B N3B 96.63(5) O2B Co1B N4B 89.15(5) N1B Co1B N2B 83.05(6) N1B Co1B N3B 77.70(6) N1B Co1B N4B 77.08(6) N2B Co1B N3B 88.86(5) N2B Co1B N4B 82.28(5) N3B Co1B N4B 154.08(5) C1B O1B Co1B 114.60(11) C2B O2B Co1B 112.46(11) C20B N1B Co1B 109.11(11) C26B N1B Co1B 105.49(11) C26B N1B C20B 110.91(14) C32B N1B Co1B 108.13(11) C32B N1B C20B 112.12(14) C32B N1B C26B 110.82(14) C15B N2B Co1B 129.92(12) C15B N2B C19B 118.63(15) C19B N2B Co1B 109.94(12) C21B N3B Co1B 130.70(12) C21B N3B C25B 118.03(15) C25B N3B Co1B 110.69(11) C27B N4B Co1B 130.80(12) C31B N4B Co1B 110.47(11) C31B N4B C27B 118.23(15) O1B C1B C2B 117.19(15) O1B C1B C6B 122.42(15) C6B C1B C2B 120.38(15) O2B C2B C1B 116.30(15) O2B C2B C3B 124.83(15) C3B C2B C1B 118.87(15) C2B C3B C7B 120.85(15) C4B C3B C2B 116.72(16) C4B C3B C7B 122.40(16) C3B C4B H4B 117.5 C3B C4B C5B 125.08(16) C5B C4B H4B 117.5 C4B C5B C11B 119.30(15) C6B C5B C4B 118.35(15) C6B C5B C11B 122.33(16) C1B C6B H6B 119.7 C5B C6B C1B 120.57(16) C5B C6B H6B 119.7 C3B C7B C8B 111.86(15) C3B C7B C9B 109.23(15) C3B C7B C10B 110.92(15) C8B C7B C9B 107.60(15) C8B C7B C10B 107.86(16) C10B C7B C9B 109.27(16) C7B C8B H8BA 109.5 C7B C8B H8BB 109.5 C7B C8B H8BC 109.5 H8BA C8B H8BB 109.5 H8BA C8B H8BC 109.5 H8BB C8B H8BC 109.5 C7B C9B H9BA 109.5 C7B C9B H9BB 109.5 C7B C9B H9BC 109.5 H9BA C9B H9BB 109.5 H9BA C9B H9BC 109.5 H9BB C9B H9BC 109.5 C7B C10B H10A 109.5 C7B C10B H10B 109.5 C7B C10B H10C 109.5 H10A C10B H10B 109.5 H10A C10B H10C 109.5 H10B C10B H10C 109.5 C5B C11B C13C 113.5(7) C12B C11B C5B 112.16(16) C12C C11B C5B 110.3(6) C12C C11B C13C 107.7(11) C12C C11B C14C 106.3(12) C13B C11B C5B 110.49(17) C13B C11B C12B 107.7(2) C14B C11B C5B 108.10(16) C14B C11B C12B 107.9(2) C14B C11B C13B 110.5(2) C14C C11B C5B 107.7(7) C14C C11B C13C 111.1(11) C11B C12B H12A 109.5 C11B C12B H12B 109.5 C11B C12B H12C 109.5 H12A C12B H12B 109.5 H12A C12B H12C 109.5 H12B C12B H12C 109.5 C11B C12C H12D 109.5 C11B C12C H12E 109.5 C11B C12C H12F 109.5 H12D C12C H12E 109.5 H12D C12C H12F 109.5 H12E C12C H12F 109.5 C11B C13B H13A 109.5 C11B C13B H13B 109.5 C11B C13B H13C 109.5 H13A C13B H13B 109.5 H13A C13B H13C 109.5 H13B C13B H13C 109.5 C11B C13C H13D 109.5 C11B C13C H13E 109.5 C11B C13C H13F 109.5 H13D C13C H13E 109.5 H13D C13C H13F 109.5 H13E C13C H13F 109.5 C11B C14B H14A 109.5 C11B C14B H14B 109.5 C11B C14B H14C 109.5 H14A C14B H14B 109.5 H14A C14B H14C 109.5 H14B C14B H14C 109.5 C11B C14C H14D 109.5 C11B C14C H14E 109.5 C11B C14C H14F 109.5 H14D C14C H14E 109.5 H14D C14C H14F 109.5 H14E C14C H14F 109.5 N2B C15B C16B 121.41(17) N2B C15B C33B 119.09(16) C16B C15B C33B 119.49(17) C15B C16B H16B 120.3 C17B C16B C15B 119.41(19) C17B C16B H16B 120.3 C16B C17B H17B 120.4 C16B C17B C18B 119.30(18) C18B C17B H17B 120.4 C17B C18B H18B 120.6 C19B C18B C17B 118.88(18) C19B C18B H18B 120.6 N2B C19B C18B 122.30(18) N2B C19B C20B 118.64(15) C18B C19B C20B 118.95(16) N1B C20B C19B 114.61(14) N1B C20B H20A 108.6 N1B C20B H20B 108.6 C19B C20B H20A 108.6 C19B C20B H20B 108.6 H20A C20B H20B 107.6 N3B C21B C22B 121.66(17) N3B C21B C34B 118.44(16) C22B C21B C34B 119.89(17) C21B C22B H22B 120.2 C23B C22B C21B 119.59(18) C23B C22B H22B 120.2 C22B C23B H23B 120.5 C22B C23B C24B 119.10(18) C24B C23B H23B 120.5 C23B C24B H24B 120.7 C23B C24B C25B 118.56(18) C25B C24B H24B 120.7 N3B C25B C24B 123.05(17) N3B C25B C26B 115.53(15) C24B C25B C26B 121.41(17) N1B C26B C25B 108.75(14) N1B C26B H26A 109.9 N1B C26B H26B 109.9 C25B C26B H26A 109.9 C25B C26B H26B 109.9 H26A C26B H26B 108.3 N4B C27B C28B 121.31(18) N4B C27B C35B 118.54(16) C28B C27B C35B 120.12(17) C27B C28B H28B 120.1 C29B C28B C27B 119.83(18) C29B C28B H28B 120.1 C28B C29B H29B 120.6 C28B C29B C30B 118.83(18) C30B C29B H29B 120.6 C29B C30B H30B 120.7 C31B C30B C29B 118.54(19) C31B C30B H30B 120.7 N4B C31B C30B 123.19(18) N4B C31B C32B 116.14(15) C30B C31B C32B 120.66(17) N1B C32B C31B 110.28(14) N1B C32B H32A 109.6 N1B C32B H32B 109.6 C31B C32B H32A 109.6 C31B C32B H32B 109.6 H32A C32B H32B 108.1 C15B C33B H33A 109.5 C15B C33B H33B 109.5 C15B C33B H33C 109.5 H33A C33B H33B 109.5 H33A C33B H33C 109.5 H33B C33B H33C 109.5 C21B C34B H34A 109.5 C21B C34B H34B 109.5 C21B C34B H34C 109.5 H34A C34B H34B 109.5 H34A C34B H34C 109.5 H34B C34B H34C 109.5 C27B C35B H35A 109.5 C27B C35B H35B 109.5 C27B C35B H35C 109.5 H35A C35B H35B 109.5 H35A C35B H35C 109.5 H35B C35B H35C 109.5 F1 P1 F2 89.32(11) F1 P1 F4 89.97(8) F2 P1 F4 90.06(10) F3 P1 F1 89.71(8) F3 P1 F2 90.40(10) F3 P1 F4 179.43(10) F5 P1 F1 89.99(9) F5 P1 F2 179.27(11) F5 P1 F3 89.32(9) F5 P1 F4 90.21(9) F6 P1 F1 179.29(10) F6 P1 F2 91.19(12) F6 P1 F3 89.79(9) F6 P1 F4 90.53(9) F6 P1 F5 89.49(10) F8A P2A F7A 90.08(5) F8A P2A F9A 90.05(5) F8A P2A F10A 89.82(5) F8A P2A F11A 179.77(8) F8A P2A F12A 90.17(5) F9A P2A F7A 89.79(5) F9A P2A F10A 179.74(8) F10A P2A F7A 89.99(5) F11A P2A F7A 89.75(5) F11A P2A F9A 90.11(5) F11A P2A F10A 90.02(5) F11A P2A F12A 90.00(5) F12A P2A F7A 179.75(7) F12A P2A F9A 90.22(5) F12A P2A F10A 90.00(5) F7B P2B F10B 90.00(6) F7B P2B F11B 89.98(6) F8B P2B F7B 90.00(6) F8B P2B F9B 90.02(6) F8B P2B F10B 90.00(6) F8B P2B F11B 179.98(10) F8B P2B F12B 90.02(6) F9B P2B F7B 90.00(6) F9B P2B F10B 179.98(10) F9B P2B F11B 89.98(6) F10B P2B F11B 90.00(6) F12B P2B F7B 179.98(10) F12B P2B F9B 90.01(6) F12B P2B F10B 89.99(6) F12B P2B F11B 90.00(6) C2S C1S H1S 119.4 C2S C1S C6S 121.2(2) C6S C1S H1S 119.4 C1S C2S H2S 119.7 C1S C2S C3S 120.5(2) C3S C2S H2S 119.7 C2S C3S H3S 120.5 C4S C3S C2S 118.9(2) C4S C3S H3S 120.5 C3S C4S H4S 119.7 C3S C4S C5S 120.7(2) C5S C4S H4S 119.7 C4S C5S H5S 119.7 C4S C5S C6S 120.7(2) C6S C5S H5S 119.7 C1S C6S C7S 121.0(2) C5S C6S C1S 118.0(2) C5S C6S C7S 120.9(2) C6S C7S H7SA 109.5 C6S C7S H7SB 109.5 C6S C7S H7SC 109.5 H7SA C7S H7SB 109.5 H7SA C7S H7SC 109.5 H7SB C7S H7SC 109.5 C9S C8S H8S 119.8 C9S C8S C13S 120.4(2) C13S C8S H8S 119.8 C8S C9S H9S 118.9 C8S C9S C10S 122.2(2) C10S C9S H9S 118.9 C9S C10S H10S 120.6 C9S C10S C11S 118.8(2) C11S C10S H10S 120.6 C10S C11S H11S 119.6 C10S C11S C12S 120.9(2) C12S C11S H11S 119.6 C11S C12S H12S 119.8 C11S C12S C13S 120.3(2) C13S C12S H12S 119.8 C8S C13S C14S 120.1(2) C12S C13S C8S 117.4(2) C12S C13S C14S 122.5(2) C13S C14S H14J 109.5 C13S C14S H14K 109.5 C13S C14S H14L 109.5 H14J C14S H14K 109.5 H14J C14S H14L 109.5 H14K C14S H14L 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Co1A O1A 2.0269(12) Co1A O2A 2.0750(13) Co1A N1A 2.1181(15) Co1A N2A 2.1491(15) Co1A N3A 2.2397(15) Co1A N4A 2.2801(15) O1A C1A 1.287(2) O2A C2A 1.282(2) N1A C20A 1.480(2) N1A C26A 1.483(2) N1A C32A 1.476(2) N2A C15A 1.354(2) N2A C19A 1.355(2) N3A C21A 1.350(2) N3A C25A 1.350(2) N4A C27A 1.348(2) N4A C31A 1.351(2) C1A C2A 1.463(2) C1A C6A 1.418(2) C2A C3A 1.442(2) C3A C4A 1.372(2) C3A C7A 1.531(2) C4A H4A 0.9300 C4A C5A 1.431(2) C5A C6A 1.372(2) C5A C11A 1.529(2) C6A H6A 0.9300 C7A C8A 1.537(3) C7A C9A 1.541(3) C7A C10A 1.536(3) C8A H8AA 0.9600 C8A H8AB 0.9600 C8A H8AC 0.9600 C9A H9AA 0.9600 C9A H9AB 0.9600 C9A H9AC 0.9600 C10A H10D 0.9600 C10A H10E 0.9600 C10A H10F 0.9600 C11A C12A 1.529(3) C11A C13A 1.535(3) C11A C14A 1.530(3) C12A H12G 0.9600 C12A H12H 0.9600 C12A H12I 0.9600 C13A H13G 0.9600 C13A H13H 0.9600 C13A H13I 0.9600 C14A H14G 0.9600 C14A H14H 0.9600 C14A H14I 0.9600 C15A C16A 1.392(3) C15A C33A 1.500(3) C16A H16A 0.9300 C16A C17A 1.376(3) C17A H17A 0.9300 C17A C18A 1.380(3) C18A H18A 0.9300 C18A C19A 1.378(3) C19A C20A 1.513(3) C20A H20C 0.9700 C20A H20D 0.9700 C21A C22A 1.401(3) C21A C34A 1.496(3) C22A H22A 0.9300 C22A C23A 1.375(4) C23A H23A 0.9300 C23A C24A 1.383(3) C24A H24A 0.9300 C24A C25A 1.392(3) C25A C26A 1.501(3) C26A H26C 0.9700 C26A H26D 0.9700 C27A C28A 1.400(3) C27A C35A 1.495(3) C28A H28A 0.9300 C28A C29A 1.377(3) C29A H29A 0.9300 C29A C30A 1.385(3) C30A H30A 0.9300 C30A C31A 1.388(3) C31A C32A 1.506(3) C32A H32C 0.9700 C32A H32D 0.9700 C33A H33D 0.9600 C33A H33E 0.9600 C33A H33F 0.9600 C34A H34D 0.9600 C34A H34E 0.9600 C34A H34F 0.9600 C35A H35D 0.9600 C35A H35E 0.9600 C35A H35F 0.9600 Co1B O1B 2.0146(12) Co1B O2B 2.1049(12) Co1B N1B 2.1156(15) Co1B N2B 2.1711(15) Co1B N3B 2.2159(15) Co1B N4B 2.2862(15) O1B C1B 1.290(2) O2B C2B 1.278(2) N1B C20B 1.487(2) N1B C26B 1.479(2) N1B C32B 1.476(2) N2B C15B 1.353(2) N2B C19B 1.354(2) N3B C21B 1.347(2) N3B C25B 1.356(2) N4B C27B 1.349(2) N4B C31B 1.348(2) C1B C2B 1.465(2) C1B C6B 1.412(2) C2B C3B 1.449(2) C3B C4B 1.374(2) C3B C7B 1.532(2) C4B H4B 0.9300 C4B C5B 1.435(3) C5B C6B 1.375(2) C5B C11B 1.532(2) C6B H6B 0.9300 C7B C8B 1.535(3) C7B C9B 1.541(3) C7B C10B 1.539(3) C8B H8BA 0.9600 C8B H8BB 0.9600 C8B H8BC 0.9600 C9B H9BA 0.9600 C9B H9BB 0.9600 C9B H9BC 0.9600 C10B H10A 0.9600 C10B H10B 0.9600 C10B H10C 0.9600 C11B C12B 1.531(3) C11B C12C 1.504(19) C11B C13B 1.529(3) C11B C13C 1.54(2) C11B C14B 1.528(3) C11B C14C 1.51(2) C12B H12A 0.9600 C12B H12B 0.9600 C12B H12C 0.9600 C12C H12D 0.9600 C12C H12E 0.9600 C12C H12F 0.9600 C13B H13A 0.9600 C13B H13B 0.9600 C13B H13C 0.9600 C13C H13D 0.9600 C13C H13E 0.9600 C13C H13F 0.9600 C14B H14A 0.9600 C14B H14B 0.9600 C14B H14C 0.9600 C14C H14D 0.9600 C14C H14E 0.9600 C14C H14F 0.9600 C15B C16B 1.392(3) C15B C33B 1.499(3) C16B H16B 0.9300 C16B C17B 1.380(3) C17B H17B 0.9300 C17B C18B 1.383(3) C18B H18B 0.9300 C18B C19B 1.383(3) C19B C20B 1.511(3) C20B H20A 0.9700 C20B H20B 0.9700 C21B C22B 1.399(3) C21B C34B 1.495(3) C22B H22B 0.9300 C22B C23B 1.380(3) C23B H23B 0.9300 C23B C24B 1.385(3) C24B H24B 0.9300 C24B C25B 1.385(3) C25B C26B 1.503(3) C26B H26A 0.9700 C26B H26B 0.9700 C27B C28B 1.399(3) C27B C35B 1.497(3) C28B H28B 0.9300 C28B C29B 1.379(3) C29B H29B 0.9300 C29B C30B 1.388(3) C30B H30B 0.9300 C30B C31B 1.384(3) C31B C32B 1.508(3) C32B H32A 0.9700 C32B H32B 0.9700 C33B H33A 0.9600 C33B H33B 0.9600 C33B H33C 0.9600 C34B H34A 0.9600 C34B H34B 0.9600 C34B H34C 0.9600 C35B H35A 0.9600 C35B H35B 0.9600 C35B H35C 0.9600 P1 F1 1.5941(14) P1 F2 1.5952(17) P1 F3 1.5941(15) P1 F4 1.6011(15) P1 F5 1.5926(15) P1 F6 1.5921(16) P2A F7A 1.5852(10) P2A F8A 1.5794(11) P2A F9A 1.5817(11) P2A F10A 1.5838(11) P2A F11A 1.5814(11) P2A F12A 1.5814(10) P2B F7B 1.5823(12) P2B F8B 1.5819(12) P2B F9B 1.5820(12) P2B F10B 1.5822(12) P2B F11B 1.5823(12) P2B F12B 1.5819(12) C1S H1S 0.9300 C1S C2S 1.371(3) C1S C6S 1.395(3) C2S H2S 0.9300 C2S C3S 1.395(3) C3S H3S 0.9300 C3S C4S 1.378(4) C4S H4S 0.9300 C4S C5S 1.389(3) C5S H5S 0.9300 C5S C6S 1.394(3) C6S C7S 1.497(3) C7S H7SA 0.9600 C7S H7SB 0.9600 C7S H7SC 0.9600 C8S H8S 0.9300 C8S C9S 1.354(4) C8S C13S 1.415(3) C9S H9S 0.9300 C9S C10S 1.367(4) C10S H10S 0.9300 C10S C11S 1.368(4) C11S H11S 0.9300 C11S C12S 1.392(3) C12S H12S 0.9300 C12S C13S 1.393(3) C13S C14S 1.487(3) C14S H14J 0.9600 C14S H14K 0.9600 C14S H14L 0.9600 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 Co1A O1A C1A C2A 5.10(18) Co1A O1A C1A C6A -175.04(12) Co1A O2A C2A C1A -2.69(18) Co1A O2A C2A C3A 177.64(13) Co1A N1A C20A C19A -15.05(18) Co1A N1A C26A C25A -49.73(16) Co1A N1A C32A C31A 46.05(17) Co1A N2A C15A C16A -168.63(15) Co1A N2A C15A C33A 12.0(3) Co1A N2A C19A C18A 169.38(15) Co1A N2A C19A C20A -14.4(2) Co1A N3A C21A C22A -171.62(15) Co1A N3A C21A C34A 6.3(3) Co1A N3A C25A C24A 172.53(16) Co1A N3A C25A C26A -6.3(2) Co1A N4A C27A C28A 170.42(13) Co1A N4A C27A C35A -7.6(2) Co1A N4A C31A C30A -169.98(15) Co1A N4A C31A C32A 11.77(19) O1A C1A C2A O2A -1.6(2) O1A C1A C2A C3A 178.11(15) O1A C1A C6A C5A -179.01(15) O2A C2A C3A C4A -178.55(16) O2A C2A C3A C7A 2.1(3) N2A C15A C16A C17A 1.2(3) N2A C19A C20A N1A 20.7(2) N3A C21A C22A C23A 0.9(3) N3A C25A C26A N1A 37.7(2) N4A C27A C28A C29A -2.6(3) N4A C31A C32A N1A -39.0(2) C1A C2A C3A C4A 1.8(2) C1A C2A C3A C7A -177.56(15) C2A C1A C6A C5A 0.8(2) C2A C3A C4A C5A -1.0(3) C2A C3A C7A C8A 179.85(17) C2A C3A C7A C9A 59.9(2) C2A C3A C7A C10A -60.5(2) C3A C4A C5A C6A 0.1(3) C3A C4A C5A C11A 179.88(17) C4A C3A C7A C8A 0.5(3) C4A C3A C7A C9A -119.40(19) C4A C3A C7A C10A 120.15(19) C4A C5A C6A C1A 0.0(2) C4A C5A C11A C12A 173.67(16) C4A C5A C11A C13A 54.0(2) C4A C5A C11A C14A -66.6(2) C6A C1A C2A O2A 178.55(15) C6A C1A C2A C3A -1.8(2) C6A C5A C11A C12A -6.6(2) C6A C5A C11A C13A -126.22(19) C6A C5A C11A C14A 113.2(2) C7A C3A C4A C5A 178.33(17) C11A C5A C6A C1A -179.78(15) C15A N2A C19A C18A -1.6(3) C15A N2A C19A C20A 174.67(16) C15A C16A C17A C18A -1.5(3) C16A C17A C18A C19A 0.3(3) C17A C18A C19A N2A 1.3(3) C17A C18A C19A C20A -175.00(19) C18A C19A C20A N1A -162.84(17) C19A N2A C15A C16A 0.3(3) C19A N2A C15A C33A -179.08(17) C20A N1A C26A C25A 68.81(18) C20A N1A C32A C31A -74.11(18) C21A N3A C25A C24A -0.3(3) C21A N3A C25A C26A -179.09(16) C21A C22A C23A C24A -0.6(4) C22A C23A C24A C25A -0.1(4) C23A C24A C25A N3A 0.6(3) C23A C24A C25A C26A 179.3(2) C24A C25A C26A N1A -141.18(19) C25A N3A C21A C22A -0.5(3) C25A N3A C21A C34A 177.45(18) C26A N1A C20A C19A -131.83(16) C26A N1A C32A C31A 161.64(15) C27A N4A C31A C30A 1.5(3) C27A N4A C31A C32A -176.71(16) C27A C28A C29A C30A 1.7(3) C28A C29A C30A C31A 0.7(3) C29A C30A C31A N4A -2.4(3) C29A C30A C31A C32A 175.78(18) C30A C31A C32A N1A 142.71(17) C31A N4A C27A C28A 1.0(2) C31A N4A C27A C35A -177.01(16) C32A N1A C20A C19A 104.51(18) C32A N1A C26A C25A -166.49(14) C33A C15A C16A C17A -179.4(2) C34A C21A C22A C23A -176.9(2) C35A C27A C28A C29A 175.36(18) Co1B O1B C1B C2B -4.00(18) Co1B O1B C1B C6B 176.03(12) Co1B O2B C2B C1B 5.68(18) Co1B O2B C2B C3B -174.15(13) Co1B N1B C20B C19B 18.07(18) Co1B N1B C26B C25B 50.41(15) Co1B N1B C32B C31B -46.67(17) Co1B N2B C15B C16B 163.12(14) Co1B N2B C15B C33B -17.7(2) Co1B N2B C19B C18B -164.97(15) Co1B N2B C19B C20B 18.90(19) Co1B N3B C21B C22B 170.16(13) Co1B N3B C21B C34B -9.1(3) Co1B N3B C25B C24B -171.85(15) Co1B N3B C25B C26B 8.14(19) Co1B N4B C27B C28B -173.11(13) Co1B N4B C27B C35B 4.9(2) Co1B N4B C31B C30B 172.45(15) Co1B N4B C31B C32B -8.83(19) O1B C1B C2B O2B -1.4(2) O1B C1B C2B C3B 178.48(15) O1B C1B C6B C5B -179.37(15) O2B C2B C3B C4B -179.39(16) O2B C2B C3B C7B -1.3(3) N2B C15B C16B C17B -1.1(3) N2B C19B C20B N1B -26.1(2) N3B C21B C22B C23B 0.7(3) N3B C25B C26B N1B -39.7(2) N4B C27B C28B C29B 3.0(3) N4B C31B C32B N1B 37.1(2) C1B C2B C3B C4B 0.8(2) C1B C2B C3B C7B 178.92(15) C2B C1B C6B C5B 0.7(2) C2B C3B C4B C5B 0.9(3) C2B C3B C7B C8B -179.10(16) C2B C3B C7B C9B -60.1(2) C2B C3B C7B C10B 60.4(2) C3B C4B C5B C6B -1.8(3) C3B C4B C5B C11B 179.99(16) C4B C3B C7B C8B -1.1(2) C4B C3B C7B C9B 117.95(19) C4B C3B C7B C10B -121.55(19) C4B C5B C6B C1B 0.9(2) C4B C5B C11B C12B -168.68(19) C4B C5B C11B C12C -126.5(9) C4B C5B C11B C13B -48.5(3) C4B C5B C11B C13C -5.6(10) C4B C5B C11B C14B 72.5(2) C4B C5B C11B C14C 117.9(9) C6B C1B C2B O2B 178.61(15) C6B C1B C2B C3B -1.6(2) C6B C5B C11B C12B 13.2(3) C6B C5B C11B C12C 55.3(9) C6B C5B C11B C13B 133.3(2) C6B C5B C11B C13C 176.3(10) C6B C5B C11B C14B -105.6(2) C6B C5B C11B C14C -60.3(9) C7B C3B C4B C5B -177.23(16) C11B C5B C6B C1B 179.09(15) C15B N2B C19B C18B 2.4(3) C15B N2B C19B C20B -173.73(16) C15B C16B C17B C18B 2.5(3) C16B C17B C18B C19B -1.5(3) C17B C18B C19B N2B -1.0(3) C17B C18B C19B C20B 175.11(18) C18B C19B C20B N1B 157.68(17) C19B N2B C15B C16B -1.3(3) C19B N2B C15B C33B 177.83(16) C20B N1B C26B C25B -67.59(18) C20B N1B C32B C31B 73.65(18) C21B N3B C25B C24B 0.4(3) C21B N3B C25B C26B -179.64(16) C21B C22B C23B C24B -1.4(3) C22B C23B C24B C25B 1.5(3) C23B C24B C25B N3B -1.0(3) C23B C24B C25B C26B 178.98(17) C24B C25B C26B N1B 140.31(17) C25B N3B C21B C22B -0.2(3) C25B N3B C21B C34B -179.52(17) C26B N1B C20B C19B 133.84(16) C26B N1B C32B C31B -161.83(15) C27B N4B C31B C30B -0.3(3) C27B N4B C31B C32B 178.44(16) C27B C28B C29B C30B -1.4(3) C28B C29B C30B C31B -0.9(3) C29B C30B C31B N4B 1.8(3) C29B C30B C31B C32B -176.86(18) C30B C31B C32B N1B -144.16(17) C31B N4B C27B C28B -2.1(3) C31B N4B C27B C35B 175.90(16) C32B N1B C20B C19B -101.69(17) C32B N1B C26B C25B 167.21(14) C33B C15B C16B C17B 179.76(19) C34B C21B C22B C23B -179.97(18) C35B C27B C28B C29B -175.01(18) C1S C2S C3S C4S 1.6(3) C2S C1S C6S C5S -1.7(3) C2S C1S C6S C7S 177.7(2) C2S C3S C4S C5S -1.5(3) C3S C4S C5S C6S -0.1(3) C4S C5S C6S C1S 1.7(3) C4S C5S C6S C7S -177.6(2) C6S C1S C2S C3S 0.1(3) C8S C9S C10S C11S 0.3(4) C9S C8S C13S C12S -0.3(3) C9S C8S C13S C14S -179.6(2) C9S C10S C11S C12S -0.8(3) C10S C11S C12S C13S 0.9(3) C11S C12S C13S C8S -0.3(3) C11S C12S C13S C14S 179.0(2) C13S C8S C9S C10S 0.3(4) 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 4.5527 1.7524 -11.9175 0.0117 0.0001 0.9999 0.2331 -20.2935 -2.4960 0.9951 0.0787 0.0601 -5.6279 -0.3637 -8.6840 0.0258 0.9974 0.0679 0.0084 1.2739 -14.2524 0.0160 0.6062 0.7951 7.4648 1.4911 0.2174 -0.0214 -0.8415 0.5399 -0.8781 -1.4511 14.2655 -0.0136 -0.5098 -0.8602 -7.4063 -1.3935 -1.1791 0.0223 0.8759 -0.4820 0.4226 20.5454 0.7762 -0.9934 -0.0785 0.0841 -0.1065 -20.4768 -1.6118 0.9968 0.0789 -0.0145