#------------------------------------------------------------------------------ #$Date: 2023-11-23 01:39:40 +0200 (Thu, 23 Nov 2023) $ #$Revision: 287746 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247764.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_7247764 loop_ _publ_author_name 'Jones, Isabelle M.' 'Turner, Gemma F.' 'Pitts, Kari' 'Powell, Rees' 'Riboldi-Tunnicliffe, Alan' 'Williamson, Rachel' 'Boer, Stephanie' 'Allen, Lauren' 'Moggach, Stephen A.' _publ_section_title ; High-pressure induced guest-mediated gate opening behaviour of the Co-based framework ZIF-67 ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D3CE00979C _journal_year 2023 _chemical_absolute_configuration ad _chemical_formula_moiety 'C8 H10 Co N4, 1[CH2CH3OH]' _chemical_formula_sum 'C10 H16 Co N4 O' _chemical_formula_weight 267.20 _chemical_name_common ZIF-67 _space_group_crystal_system cubic _space_group_IT_number 217 _space_group_name_Hall 'I -4 2 3' _space_group_name_H-M_alt 'I -4 3 m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-10-03 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2023-10-04 deposited with the CCDC. 2023-11-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 12 _cell_length_a 17.0426(4) _cell_length_b 17.0426(4) _cell_length_c 17.0426(4) _cell_measurement_reflns_used 2137 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 21.2840 _cell_measurement_theta_min 2.9140 _cell_volume 4950.0(2) _computing_cell_refinement 'CrysAlisPro 1.171.43.70a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro system (CCD 41.115a 64-bit (release 06-08-2021))' _computing_data_reduction 'CrysAlisPro 1.171.43.70a (Rigaku OD, 2023)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.983 _diffrn_measured_fraction_theta_max 0.932 _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 -29.00 67.00 0.50 132.95 -- -15.69 23.00 112.00 192 2 \w -87.00 -41.00 0.50 132.95 -- 15.53-178.00-180.00 92 3 \w -81.00 -40.00 0.50 132.95 -- 15.53 -19.00 -90.00 82 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Single source at home/near, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0173725000 _diffrn_orient_matrix_UB_12 -0.0377825000 _diffrn_orient_matrix_UB_13 -0.0015767000 _diffrn_orient_matrix_UB_21 -0.0186261000 _diffrn_orient_matrix_UB_22 0.0070334000 _diffrn_orient_matrix_UB_23 0.0365611000 _diffrn_orient_matrix_UB_31 -0.0329014000 _diffrn_orient_matrix_UB_32 0.0159724000 _diffrn_orient_matrix_UB_33 -0.0198453000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0414 _diffrn_reflns_av_unetI/netI 0.0288 _diffrn_reflns_Laue_measured_fraction_full 0.983 _diffrn_reflns_Laue_measured_fraction_max 0.932 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 6643 _diffrn_reflns_point_group_measured_fraction_full 0.976 _diffrn_reflns_point_group_measured_fraction_max 0.904 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.440 _diffrn_reflns_theta_min 2.390 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.029 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.867 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.70a (Rigaku Oxford Diffraction, 2023) 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 bluish violet' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier bluish _exptl_crystal_colour_primary violet _exptl_crystal_density_diffrn 1.076 _exptl_crystal_description block _exptl_crystal_F_000 1668 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent' _exptl_crystal_size_max 0.152 _exptl_crystal_size_mid 0.098 _exptl_crystal_size_min 0.074 _platon_squeeze_details ; TITL zif67_ambient_a.res in I-43m CELL 17.0426 17.0426 17.0426 90.00 90.00 90.00 SPGR I-43m # Solvent Accessible Volume = 2491 # Electrons Found in S.A.V. = 294 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.316 0.316 0.316 ! 1.36 eA-3 C102 0.672 0.656 0.675 ! 1.09 eA-3 C103 0.172 0.156 0.175 ! 1.09 eA-3 C104 0.356 0.306 0.693 ! 1.03 eA-3 C105 0.215 0.218 0.168 ! 0.99 eA-3 C106 0.070 0.174 0.174 ! 0.98 eA-3 C107 0.861 0.801 0.114 ! 0.87 eA-3 C108 0.036 0.036 0.036 ! 0.84 eA-3 C109 0.116 0.866 0.133 ! 0.82 eA-3 C110 0.410 0.410 0.410 ! 0.82 eA-3 C111 0.716 0.650 0.353 ! 0.79 eA-3 C112 0.090 0.015 0.207 ! 0.78 eA-3 C113 0.297 0.376 0.292 ! 0.75 eA-3 C114 0.295 0.708 0.470 ! 0.73 eA-3 C115 0.702 0.482 0.482 ! 0.73 eA-3 C116 0.957 0.168 0.168 ! 0.69 eA-3 C117 0.084 0.209 0.077 ! 0.68 eA-3 C118 0.584 0.709 0.577 ! 0.68 eA-3 C119 0.584 0.577 0.709 ! 0.68 eA-3 C120 0.279 0.463 0.327 ! 0.67 eA-3 C121 0.916 0.197 0.921 ! 0.67 eA-3 C122 0.916 0.921 0.197 ! 0.67 eA-3 C123 0.360 0.687 0.453 ! 0.67 eA-3 C124 0.359 0.635 0.407 ! 0.67 eA-3 C125 0.859 0.135 0.907 ! 0.67 eA-3 C126 0.919 0.221 0.156 ! 0.67 eA-3 C127 0.711 0.699 0.302 ! 0.66 eA-3 C128 0.359 0.407 0.635 ! 0.66 eA-3 C129 0.172 0.890 0.162 ! 0.65 eA-3 C130 0.179 0.827-0.007 ! 0.64 eA-3 C131 0.402 0.294 0.397 ! 0.63 eA-3 C132 0.347 0.347 0.347 ! 0.62 eA-3 C133 0.783 1.002 0.780 ! 0.60 eA-3 C134 0.283 0.502 0.280 ! 0.60 eA-3 C135 0.217 0.784 1.002 ! 0.60 eA-3 C136 0.063 0.126 0.219 ! 0.57 eA-3 C137 0.562 0.685 0.466 ! 0.57 eA-3 C138 0.913 0.128 0.172 ! 0.57 eA-3 C139 0.565 0.737 0.426 ! 0.57 eA-3 C140 0.378 0.456 0.377 ! 0.56 eA-3 C141 0.514 0.625 0.341 ! 0.55 eA-3 C142 0.452 0.460 0.374 ! 0.54 eA-3 C143 0.242 0.045 0.045 ! 0.54 eA-3 C144 0.548 0.509 0.290 ! 0.53 eA-3 ; _refine_diff_density_max 0.256 _refine_diff_density_min -0.144 _refine_diff_density_rms 0.040 _refine_ls_abs_structure_details ; Flack x determined using 240 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.035(13) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 24 _refine_ls_number_reflns 893 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.013 _refine_ls_R_factor_all 0.0619 _refine_ls_R_factor_gt 0.0430 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0575P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0932 _refine_ls_wR_factor_ref 0.0984 _reflns_Friedel_coverage 0.758 _reflns_Friedel_fraction_full 0.966 _reflns_Friedel_fraction_max 0.869 _reflns_number_gt 679 _reflns_number_total 893 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL zif67_ambient_a.res in I-43m zif67_ambient.res created by SHELXL-2018/3 at 14:25:52 on 03-Oct-2023 REM Old TITL REM SHELXT solution in I-43m: R1 0.090, Rweak 0.102, Alpha 0.021 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = -0.040 ( 0.016 ) from 245 Parsons' quotients REM Formula found by SHELXT: C8 N4 Co CELL 0.71073 17.0426 17.0426 17.0426 90 90 90 ZERR 12 0.0004 0.0004 0.0004 0 0 0 LATT -2 SYMM -X,-Y,+Z SYMM -X,+Y,-Z SYMM +X,-Y,-Z SYMM +Z,+X,+Y SYMM +Z,-X,-Y SYMM -Z,-X,+Y SYMM -Z,+X,-Y SYMM +Y,+Z,+X SYMM -Y,+Z,-X SYMM +Y,-Z,-X SYMM -Y,-Z,+X SYMM +Y,+X,+Z SYMM -Y,-X,+Z SYMM +Y,-X,-Z SYMM -Y,+X,-Z SYMM +X,+Z,+Y SYMM -X,+Z,-Y SYMM -X,-Z,+Y SYMM +X,-Z,-Y SYMM +Z,+Y,+X SYMM +Z,-Y,-X SYMM -Z,+Y,-X SYMM -Z,-Y,+X SFAC C H Co N O UNIT 120 192 12 48 12 EADP C004 N002 C003 FLAT C005 C003 N002 C004 RIGU C005 C003 L.S. 10 PLAN 10 SIZE 0.074 0.098 0.152 CONF BOND list 4 MORE -1 BOND $H ABIN fmap 2 53 acta REM REM REM WGHT 0.057500 FVAR 0.08659 CO01 3 0.250000 0.000000 0.500000 10.25000 0.06635 0.07210 = 0.07210 0.00000 0.00000 0.00000 N002 4 0.317452 0.031744 0.590124 11.00000 0.08095 0.07742 = 0.08647 -0.01018 -0.00830 0.00868 C003 1 0.377567 -0.005086 0.622433 10.50000 0.08095 0.07742 = 0.08647 -0.01018 -0.00830 0.00868 C004 1 0.312521 0.100438 0.631272 11.00000 0.08095 0.07742 = 0.08647 -0.01018 -0.00830 0.00868 AFIX 43 1.0770 H004 2 0.270897 0.146810 0.620754 11.00000 -1.20000 AFIX 0 C005 1 0.406903 -0.085361 0.593097 10.50000 0.10618 0.08552 = 0.10618 -0.01429 -0.02090 0.01429 PART -1 AFIX 137 1.0831 H00C 2 0.367713 -0.107053 0.548010 10.50000 -1.50000 H00A 2 0.408225 -0.126440 0.641574 10.50000 -1.50000 H00B 2 0.465403 -0.079051 0.569074 10.50000 -1.50000 AFIX 0 HKLF 4 REM zif67_ambient_a.res in I-43m REM wR2 = 0.0984, GooF = S = 1.014, Restrained GooF = 1.013 for all data REM R1 = 0.0430 for 679 Fo > 4sig(Fo) and 0.0619 for all 893 data REM 24 parameters refined using 4 restraints END WGHT 0.0575 0.0000 REM Highest difference peak 0.256, deepest hole -0.144, 1-sigma level 0.040 Q1 1 0.2261 0.0541 0.4992 11.00000 0.05 0.26 Q2 1 0.2950 0.0008 0.5396 11.00000 0.05 0.23 Q3 1 0.2398 0.0422 0.4637 11.00000 0.05 0.20 Q4 1 0.2017 -0.0024 0.5365 11.00000 0.05 0.20 Q5 1 0.3379 0.0012 0.5927 11.00000 0.05 0.18 Q6 1 0.3929 0.0010 0.6452 11.00000 0.05 0.17 Q7 1 0.3668 0.1228 0.6332 10.50000 0.05 0.16 Q8 1 0.4010 -0.0604 0.5990 10.50000 0.05 0.14 Q9 1 0.3672 -0.1141 0.6328 10.50000 0.05 0.12 Q10 1 0.2518 0.1223 0.6219 11.00000 0.05 0.11 REM The information below was added by Olex2. REM REM R1 = 0.0430 for 679 Fo > 4sig(Fo) and 0.0619 for all 6643 data REM 24 parameters refined using n/a restraints REM Highest difference peak 0.26, deepest hole -0.14 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0619 REM R1_gt = 0.0430 REM wR_ref = 0.0984 REM GOOF = 1.014 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 6643 REM Reflections_gt = 679 REM Parameters = 24 REM Hole = -0.14 REM Peak = 0.26 REM Flack = -0.035(13) ; _cod_data_source_file d3ce00979c2.cif _cod_data_source_block zif67_ambient _cod_original_cell_volume 4950.0(3) _cod_database_code 7247764 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'Co C11 H20 N4 O3' _chemical_oxdiff_usercomment 'zif67 G NO CONFIDENCE' _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. ; _shelx_estimated_absorpt_t_max 0.928 _shelx_estimated_absorpt_t_min 0.859 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained planarity C005, C003, N002, C004 with sigma of 0.1 3. Uiso/Uaniso restraints and constraints Uanis(C004) = Uanis(N002) = Uanis(C003) 4. Rigid body (RIGU) restrains C005, C003 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Others Fixed Sof: H00C(0.5) H00A(0.5) H00B(0.5) 6.a Aromatic/amide H refined with riding coordinates: C004(H004) 6.b Idealised Me refined as rotating group: C005(H00C,H00A,H00B) ; _shelx_fab_file ; 0 0 2 -35.19 0.00 1 1 2 -21.93 0.85 2 2 2 -0.74 4.22 0 2 2 -10.92 -0.03 0 1 3 -52.64 0.00 1 2 3 2.96 2.48 2 3 3 4.15 1.79 0 3 3 27.34 -0.23 0 0 4 5.09 -0.03 1 1 4 -0.18 0.03 2 2 4 6.57 3.47 0 2 4 -0.77 0.04 3 3 4 -2.08 1.47 1 3 4 8.22 -0.28 4 4 4 2.70 3.51 2 4 4 -4.05 -3.97 0 4 4 15.09 0.02 0 1 5 25.97 0.09 1 2 5 -1.78 2.08 2 3 5 1.09 1.34 0 3 5 -11.83 0.09 3 4 5 -2.30 -1.50 1 4 5 -0.54 -2.88 4 5 5 4.29 -1.67 2 5 5 -5.14 -4.39 0 5 5 9.85 -0.12 0 0 6 18.03 -0.03 1 1 6 5.15 -0.17 2 2 6 -0.01 1.60 0 2 6 -6.31 0.02 3 3 6 1.53 -3.45 1 3 6 -7.81 2.96 4 4 6 0.86 -2.98 2 4 6 -2.25 -0.76 0 4 6 -4.76 -0.09 5 5 6 2.58 -0.19 3 5 6 -1.72 -2.25 1 5 6 1.76 0.76 6 6 6 -1.74 4.16 4 6 6 -0.20 -1.72 2 6 6 1.54 0.13 0 6 6 2.04 0.08 0 1 7 -9.45 0.12 1 2 7 -1.45 0.65 2 3 7 -1.21 -1.94 0 3 7 1.31 0.09 3 4 7 0.29 -1.12 1 4 7 -0.77 1.96 4 5 7 -0.92 -0.05 2 5 7 2.19 2.59 0 5 7 -3.46 -0.09 5 6 7 -2.06 0.23 3 6 7 1.53 -0.69 1 6 7 -0.07 1.50 6 7 7 0.42 0.71 4 7 7 -1.18 -2.01 2 7 7 1.04 -1.62 0 7 7 -0.28 -0.14 0 0 8 -14.27 0.00 1 1 8 -4.41 -1.12 2 2 8 0.60 -0.49 0 2 8 2.68 0.07 3 3 8 -1.91 -1.81 1 3 8 3.88 0.79 4 4 8 -1.15 1.84 2 4 8 0.57 -0.02 0 4 8 1.75 0.00 5 5 8 -1.05 -2.90 3 5 8 1.20 3.06 1 5 8 -0.31 0.13 6 6 8 0.93 -1.85 4 6 8 -0.67 -1.23 2 6 8 1.71 1.41 0 6 8 -1.93 -0.08 7 7 8 1.07 -1.80 5 7 8 0.43 0.16 3 7 8 -1.13 -2.78 1 7 8 0.04 1.14 8 8 8 1.76 -4.64 6 8 8 0.64 0.67 4 8 8 0.24 -1.00 2 8 8 -1.67 -0.90 0 8 8 1.16 0.08 0 1 9 2.97 0.05 1 2 9 2.08 0.75 2 3 9 -0.48 1.17 0 3 9 0.42 -0.04 3 4 9 -1.47 -0.67 1 4 9 -0.27 -0.26 4 5 9 0.02 -1.07 2 5 9 -0.05 -0.94 0 5 9 0.85 0.02 5 6 9 0.47 -2.51 3 6 9 -0.66 0.60 1 6 9 0.56 0.34 6 7 9 -0.01 1.72 4 7 9 -0.20 -0.33 2 7 9 -1.08 1.83 0 7 9 0.08 0.11 7 8 9 1.12 -1.68 5 8 9 -0.05 1.34 3 8 9 0.48 -1.01 1 8 9 -0.24 2.71 8 9 9 0.66 -2.99 6 9 9 0.17 -2.49 4 9 9 1.25 -0.21 2 9 9 0.53 -0.50 0 9 9 0.47 -0.11 0 0 10 8.39 0.02 1 1 10 3.35 0.22 2 2 10 -0.20 2.83 0 2 10 -0.21 0.04 3 3 10 -0.08 0.39 1 3 10 -2.10 1.63 4 4 10 0.44 -1.84 2 4 10 -1.29 -1.02 0 4 10 -1.84 0.02 5 5 10 0.43 -1.49 3 5 10 -0.20 -2.73 1 5 10 -0.49 -0.65 6 6 10 -1.34 2.58 4 6 10 0.33 -1.37 2 6 10 -0.70 -0.03 0 6 10 0.89 -0.02 7 7 10 -0.44 3.91 5 7 10 -0.81 0.40 3 7 10 -0.81 2.43 1 7 10 0.11 0.96 8 8 10 -1.11 1.63 6 8 10 0.08 -0.88 4 8 10 -0.89 1.45 2 8 10 0.06 1.51 0 8 10 0.38 -0.07 9 9 10 1.33 1.96 7 9 10 -0.02 -3.14 5 9 10 -0.08 -0.47 3 9 10 0.68 -0.26 1 9 10 0.37 -0.77 10 10 10 5.62 10.20 8 10 10 1.21 -3.33 6 10 10 0.20 -1.08 4 10 10 1.75 1.15 2 10 10 -0.41 -2.07 0 10 10 0.57 -0.09 0 1 11 -0.14 -0.13 1 2 11 0.11 0.57 2 3 11 0.67 1.15 0 3 11 -0.18 -0.02 3 4 11 0.47 0.16 1 4 11 -1.12 -0.01 4 5 11 0.24 -1.13 2 5 11 -0.17 -1.10 0 5 11 -1.32 -0.04 5 6 11 0.32 -0.47 3 6 11 0.53 -1.07 1 6 11 0.12 -1.18 6 7 11 0.63 0.60 4 7 11 -1.60 -0.04 2 7 11 -0.12 -0.23 0 7 11 0.60 0.06 7 8 11 -1.56 2.33 5 8 11 -0.71 -1.17 3 8 11 -2.46 2.34 1 8 11 0.65 -0.99 8 9 11 -0.92 0.93 6 9 11 -0.11 -0.94 4 9 11 -0.22 2.42 2 9 11 -0.34 -0.21 0 9 11 1.59 -0.06 9 10 11 3.15 3.67 7 10 11 0.19 -3.36 5 10 11 0.94 2.51 3 10 11 0.68 1.15 1 10 11 -0.24 -2.25 10 11 11 3.59 0.93 8 11 11 0.37 -1.10 6 11 11 0.67 -0.85 4 11 11 -0.33 1.16 2 11 11 -0.22 -1.36 0 11 11 -2.37 -0.14 0 0 12 -2.67 -0.15 1 1 12 -0.80 0.27 2 2 12 2.66 -0.26 0 2 12 -0.53 0.01 3 3 12 0.46 0.80 1 3 12 0.77 -0.27 4 4 12 -1.26 2.10 2 4 12 -0.42 0.66 0 4 12 0.25 -0.02 5 5 12 -0.14 -0.38 3 5 12 -0.16 1.68 1 5 12 0.12 -1.30 6 6 12 2.44 -1.69 4 6 12 -0.52 -0.76 2 6 12 0.89 -1.94 0 6 12 0.01 0.06 7 7 12 0.87 -0.10 5 7 12 0.07 -1.69 3 7 12 -1.17 -2.77 1 7 12 -0.33 -0.82 8 8 12 -1.84 1.11 6 8 12 -0.02 -0.25 4 8 12 -1.92 -0.25 2 8 12 -0.69 -0.58 0 8 12 -0.66 0.07 9 9 12 1.80 3.14 7 9 12 -1.67 -1.12 5 9 12 0.24 2.39 3 9 12 -0.43 1.77 1 9 12 0.39 -0.48 10 10 12 1.06 -1.86 8 10 12 0.17 0.25 6 10 12 -0.23 -0.94 4 10 12 0.76 1.83 2 10 12 0.55 -0.17 0 10 12 0.13 -0.02 11 11 12 3.87 -5.07 9 11 12 -1.82 -3.12 7 11 12 -0.38 0.66 5 11 12 0.00 -3.16 3 11 12 -0.48 -0.08 1 11 12 0.11 -1.39 10 12 12 0.08 -6.53 8 12 12 -2.40 1.12 6 12 12 1.19 -0.17 4 12 12 -2.75 -4.60 2 12 12 0.04 0.15 0 12 12 1.67 0.03 0 1 13 -0.54 0.12 1 2 13 -0.05 0.57 2 3 13 0.29 0.33 0 3 13 -1.08 0.17 3 4 13 -0.64 0.23 1 4 13 0.08 0.91 4 5 13 -0.95 2.86 2 5 13 0.63 0.12 0 5 13 1.09 0.04 5 6 13 -0.31 -1.15 3 6 13 0.06 0.83 1 6 13 0.37 -1.00 6 7 13 1.24 -0.14 4 7 13 -0.44 -2.03 2 7 13 -0.41 -1.39 0 7 13 -0.43 0.05 7 8 13 -1.00 -2.26 5 8 13 0.05 2.27 3 8 13 -0.02 -4.08 1 8 13 -0.72 2.13 8 9 13 1.03 0.41 6 9 13 -0.74 1.33 4 9 13 0.17 0.14 2 9 13 0.69 0.17 0 9 13 -1.20 0.08 9 10 13 -0.53 0.47 7 10 13 0.07 -0.44 5 10 13 0.35 -0.99 3 10 13 1.63 0.01 1 10 13 0.99 -0.29 10 11 13 -1.32 -5.81 8 11 13 -2.87 0.79 6 11 13 0.47 -2.80 4 11 13 0.94 -3.13 2 11 13 1.38 -0.42 0 11 13 3.26 0.13 9 12 13 -0.36 -1.75 7 12 13 -0.35 2.49 5 12 13 -0.14 -2.71 3 12 13 -3.17 -3.30 1 12 13 2.51 1.98 8 13 13 7.57 1.06 6 13 13 -1.32 3.87 4 13 13 -3.98 -2.81 2 13 13 -3.88 0.26 0 13 13 4.90 0.00 0 0 14 -0.34 0.18 1 1 14 -0.59 0.04 2 2 14 0.39 1.08 0 2 14 -1.34 0.02 3 3 14 0.58 -0.86 1 3 14 -0.73 1.56 4 4 14 0.40 -0.44 2 4 14 -0.21 0.09 0 4 14 -0.15 0.01 5 5 14 0.08 0.83 3 5 14 0.37 0.30 1 5 14 0.30 0.64 6 6 14 1.14 -1.56 4 6 14 -0.12 2.15 2 6 14 1.12 0.41 0 6 14 0.16 0.00 7 7 14 0.27 -1.15 5 7 14 0.03 0.61 3 7 14 0.67 0.46 1 7 14 0.67 -0.14 8 8 14 0.29 -1.69 6 8 14 -0.91 2.39 4 8 14 0.59 -0.82 2 8 14 -0.59 -0.70 0 8 14 2.18 0.11 9 9 14 1.55 0.64 7 9 14 0.16 1.28 5 9 14 -0.08 3.09 3 9 14 -0.02 -3.58 1 9 14 1.20 2.89 10 10 14 0.18 -2.47 8 10 14 -0.83 1.15 6 10 14 2.10 1.11 4 10 14 0.18 -1.91 2 10 14 2.45 0.04 0 10 14 1.58 0.06 11 11 14 -4.17 -0.16 9 11 14 -2.74 0.38 7 11 14 -0.55 -1.59 5 11 14 1.38 -2.52 3 11 14 1.85 -1.24 1 11 14 2.06 -1.77 10 12 14 -5.52 4.17 8 12 14 2.26 1.13 6 12 14 -1.73 -2.56 4 12 14 0.65 1.29 2 12 14 -1.48 -3.03 0 12 14 2.31 0.05 9 13 14 3.67 7.19 7 13 14 3.86 -2.07 5 13 14 -2.70 3.97 3 13 14 -1.69 1.72 1 13 14 0.88 -1.88 8 14 14 5.49 1.05 4 14 14 0.12 7.37 0 1 15 -1.27 0.02 1 2 15 0.18 -0.97 2 3 15 1.21 -1.04 0 3 15 -1.26 -0.13 3 4 15 -0.62 -0.28 1 4 15 -1.36 -1.27 4 5 15 0.20 0.33 2 5 15 -0.54 -1.07 0 5 15 -0.98 -0.10 5 6 15 1.49 -1.45 3 6 15 1.09 1.18 1 6 15 0.21 -1.34 6 7 15 0.25 -3.25 4 7 15 0.24 2.00 2 7 15 0.33 -1.27 0 7 15 0.66 -0.14 7 8 15 -0.12 0.55 5 8 15 -1.65 1.35 3 8 15 -0.65 0.42 1 8 15 1.12 -1.10 8 9 15 -0.24 0.25 6 9 15 0.19 6.13 4 9 15 -1.66 -0.58 2 9 15 0.40 1.51 0 9 15 2.99 0.15 9 10 15 0.31 -2.48 7 10 15 0.51 3.95 5 10 15 1.57 2.06 3 10 15 -1.42 -2.11 1 10 15 1.76 2.09 10 11 15 -3.74 0.53 8 11 15 -1.11 0.76 6 11 15 2.76 -1.97 4 11 15 0.23 1.06 2 11 15 1.26 -4.25 0 11 15 -1.35 -0.01 9 12 15 -3.11 6.02 7 12 15 1.57 -5.21 5 12 15 1.20 1.30 3 12 15 3.17 4.25 1 12 15 -1.17 -9.36 6 13 15 0.68 -5.41 4 13 15 3.07 12.15 3 14 15 4.89 7.39 0 0 16 -1.75 -0.24 1 1 16 0.18 0.51 2 2 16 2.72 -4.06 0 2 16 -0.08 0.10 3 3 16 0.55 0.56 1 3 16 -0.17 -4.95 4 4 16 -2.89 4.34 2 4 16 -0.54 -2.40 0 4 16 -2.90 0.10 5 5 16 1.43 -0.05 3 5 16 -1.52 1.17 1 5 16 -0.86 -1.79 6 6 16 1.21 -4.20 4 6 16 1.17 -0.80 2 6 16 -0.82 -1.47 0 6 16 0.52 -0.10 7 7 16 1.09 -4.78 5 7 16 -1.42 -2.57 3 7 16 0.28 -0.52 1 7 16 -1.14 -3.11 8 8 16 0.54 -0.56 6 8 16 -1.69 -1.35 4 8 16 -2.06 1.53 2 8 16 1.36 -0.94 0 8 16 -3.05 -0.02 9 9 16 2.97 -2.57 7 9 16 -2.00 4.45 5 9 16 0.53 2.27 3 9 16 -1.75 1.84 1 9 16 -0.42 1.87 8 10 16 0.25 1.36 6 10 16 2.38 6.53 4 10 16 -1.71 -2.21 2 10 16 -2.54 2.09 0 10 16 -1.98 0.11 7 11 16 3.57 1.61 5 11 16 1.49 -0.80 3 11 16 -1.13 -0.63 1 11 16 -1.75 -4.26 4 12 16 1.42 7.09 2 12 16 4.29 -5.31 5 13 16 4.56 0.81 3 13 16 4.31 8.49 0 1 17 -1.54 0.11 1 2 17 1.22 -1.62 2 3 17 1.02 -2.87 0 3 17 -0.77 0.17 3 4 17 -0.81 3.77 1 4 17 -1.12 -2.21 4 5 17 -0.68 2.32 2 5 17 -0.25 1.38 0 5 17 -0.62 0.09 5 6 17 1.19 1.32 3 6 17 -0.96 -1.74 1 6 17 0.68 1.52 6 7 17 -1.20 -1.22 4 7 17 -1.26 -1.14 2 7 17 0.45 -1.29 0 7 17 -0.74 -0.04 7 8 17 -2.93 -2.54 5 8 17 -0.79 -0.85 3 8 17 -0.05 1.23 1 8 17 -1.13 -0.78 8 9 17 2.31 0.77 6 9 17 -1.44 1.23 4 9 17 1.53 -0.04 2 9 17 -0.83 2.88 0 9 17 -6.00 0.14 7 10 17 1.51 5.28 5 10 17 1.91 -0.56 3 10 17 -1.90 0.16 1 10 17 -5.19 1.71 4 11 17 -2.24 -2.08 0 0 18 -3.57 0.93 1 1 18 -1.26 0.10 2 2 18 0.59 0.34 0 2 18 -1.13 -0.61 3 3 18 1.23 2.62 1 3 18 -0.81 -0.44 4 4 18 2.14 -0.11 2 4 18 -0.65 2.77 0 4 18 -1.41 -0.58 5 5 18 0.46 5.05 3 5 18 0.19 -1.19 1 5 18 -0.90 4.61 6 6 18 -0.30 7.95 4 6 18 -1.68 0.50 2 6 18 2.14 1.97 0 6 18 -0.91 0.15 7 7 18 -4.90 0.55 5 7 18 -0.79 2.84 3 7 18 -0.80 0.93 1 7 18 2.94 1.66 6 8 18 -4.10 -1.94 4 8 18 1.48 1.43 2 8 18 -0.59 2.48 0 8 18 2.36 -0.04 7 9 18 -2.57 -0.66 3 9 18 0.35 2.06 1 9 18 -2.51 0.94 4 10 18 2.44 -1.52 0 1 19 -2.23 0.56 1 2 19 -0.82 -0.53 2 3 19 -0.96 3.51 0 3 19 -1.11 -2.45 3 4 19 2.12 -2.56 1 4 19 -2.26 3.35 4 5 19 -0.03 -2.34 2 5 19 0.34 1.27 0 5 19 -4.65 0.36 5 6 19 -4.13 6.99 3 6 19 1.02 -0.77 1 6 19 -0.71 2.32 6 7 19 -2.57 2.43 2 7 19 2.14 2.73 0 7 19 3.60 -0.13 3 8 19 -1.33 5.11 1 8 19 4.01 0.67 0 0 20 -7.17 1.11 1 1 20 -0.93 -0.89 2 2 20 -2.40 0.82 0 2 20 3.08 -0.77 3 3 20 -1.48 -1.24 1 3 20 0.02 1.39 4 4 20 0.50 -4.96 2 4 20 0.84 0.88 0 4 20 -3.29 -0.71 5 5 20 -6.42 1.03 3 5 20 2.76 -2.44 1 5 20 -3.01 0.40 2 6 20 -0.35 -0.78 0 6 20 -1.97 0.22 0 1 21 -4.05 0.28 1 2 21 2.00 -0.03 2 3 21 -2.74 -0.56 0 1 1 107.65 -0.14 12 12 12 0.08 1.60 11 12 13 -3.42 0.99 10 13 13 -3.54 4.94 12 13 13 0.84 -0.21 12 12 14 0.43 -0.08 11 13 14 -1.72 1.31 0 14 14 3.87 0.02 2 14 14 1.86 0.52 6 14 14 -0.52 -0.96 10 14 14 1.99 3.28 11 12 15 -1.05 0.18 0 13 15 -1.03 -0.04 2 13 15 2.64 -2.67 8 13 15 1.18 2.18 10 13 15 -0.31 2.79 1 14 15 1.67 -1.70 5 14 15 0.56 1.49 7 14 15 -0.24 -1.83 0 15 15 -0.72 -0.02 2 15 15 3.67 2.12 4 15 15 1.95 1.07 6 15 15 -1.17 -0.74 10 10 16 -0.94 -1.96 9 11 16 -3.20 0.38 0 12 16 -2.62 -0.09 6 12 16 5.13 -5.97 8 12 16 -2.04 1.40 1 13 16 0.37 -5.42 7 13 16 -0.80 -3.01 0 14 16 -3.19 -0.04 2 14 16 2.08 1.80 4 14 16 2.54 4.39 6 14 16 0.20 -1.98 1 15 16 -0.91 -0.12 3 15 16 1.51 0.52 9 10 17 1.14 0.03 0 11 17 -2.23 -0.03 2 11 17 -1.57 -0.48 6 11 17 3.84 1.57 8 11 17 -0.34 1.95 1 12 17 2.38 -1.62 3 12 17 -0.53 1.11 5 12 17 1.94 -1.92 7 12 17 0.80 -0.12 0 13 17 -0.20 -0.05 2 13 17 2.37 1.11 4 13 17 0.47 1.80 6 13 17 1.87 -2.14 1 14 17 -1.31 0.43 3 14 17 0.21 1.40 8 8 18 -1.55 -0.67 5 9 18 2.40 -1.89 9 9 18 3.09 0.48 0 10 18 -4.68 0.02 2 10 18 -1.63 1.13 6 10 18 0.65 0.80 8 10 18 1.48 1.28 1 11 18 -0.64 1.39 3 11 18 -1.22 -0.91 5 11 18 0.20 -0.41 7 11 18 0.91 2.20 0 12 18 1.90 -0.05 2 12 18 0.35 1.29 4 12 18 -2.76 -1.58 1 13 18 1.06 1.91 4 7 19 -0.55 3.18 5 8 19 1.24 -1.15 7 8 19 -4.06 -0.44 0 9 19 2.92 -0.06 2 9 19 -2.16 1.85 4 9 19 2.63 0.78 6 9 19 -2.36 -1.83 1 10 19 -0.46 0.28 3 10 19 0.87 -0.38 5 10 19 1.42 -0.18 0 11 19 -0.47 0.03 2 11 19 1.21 0.01 4 6 20 -1.43 1.23 6 6 20 -4.16 2.61 1 7 20 1.77 -0.60 3 7 20 -0.42 2.53 5 7 20 -0.26 1.09 0 8 20 4.90 -0.09 2 8 20 0.04 1.95 4 8 20 0.87 1.59 1 9 20 1.62 0.14 3 9 20 -1.36 1.64 0 3 21 3.93 0.08 1 4 21 -0.58 0.60 3 4 21 1.38 -0.86 0 5 21 -2.39 0.04 2 5 21 1.64 -0.49 4 5 21 -1.22 -0.68 1 6 21 -0.74 -1.45 3 6 21 -0.43 0.01 0 7 21 1.79 0.00 2 7 21 -2.12 -0.47 0 0 22 -6.48 -0.16 1 1 22 -1.22 0.88 0 2 22 2.45 0.24 2 2 22 -1.59 -0.89 1 3 22 0.76 -0.48 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 181221) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material ; _platon_squeeze_special_details ; A solvent mask was calculated and 304 electrons were found in a volume of 2464\%A^3^ in 1 void per unit cell. This is consistent with the presence of 12[C2H5OH] per Unit Cell which account for 312 electrons per unit cell. ; _platon_squeeze_void_probe_radius 1.20 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.129 _oxdiff_exptl_absorpt_empirical_full_min 0.895 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, z' '-y, -x, z' 'y, -x, -z' '-y, x, -z' 'x, z, y' '-x, z, -y' '-x, -z, y' 'x, -z, -y' 'z, y, x' 'z, -y, -x' '-z, y, -x' '-z, -y, x' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'z+1/2, x+1/2, y+1/2' 'z+1/2, -x+1/2, -y+1/2' '-z+1/2, -x+1/2, y+1/2' '-z+1/2, x+1/2, -y+1/2' 'y+1/2, z+1/2, x+1/2' '-y+1/2, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x+1/2' '-y+1/2, -z+1/2, x+1/2' 'y+1/2, x+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' 'x+1/2, z+1/2, y+1/2' '-x+1/2, z+1/2, -y+1/2' '-x+1/2, -z+1/2, y+1/2' 'x+1/2, -z+1/2, -y+1/2' 'z+1/2, y+1/2, x+1/2' 'z+1/2, -y+1/2, -x+1/2' '-z+1/2, y+1/2, -x+1/2' '-z+1/2, -y+1/2, x+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 Co01 Co 0.250000 0.000000 0.500000 0.0702(5) Uani 1 4 d S T P . . N002 N 0.3175(2) 0.0317(2) 0.5901(3) 0.0816(9) Uani 1 1 d . . . . . C003 C 0.3776(2) -0.0051(6) 0.6224(2) 0.0816(9) Uani 1 2 d S T P . . C004 C 0.3125(3) 0.1004(3) 0.6313(3) 0.0816(9) Uani 1 1 d . . . . . H004 H 0.270897 0.146810 0.620754 0.098 Uiso 1 1 calc R U . . . C005 C 0.4069(4) -0.0854(4) 0.5931(4) 0.099(2) Uani 1 2 d S T P . . H00C H 0.367713 -0.107053 0.548010 0.149 Uiso 0.5 1 calc R U P A -1 H00A H 0.408225 -0.126440 0.641574 0.149 Uiso 0.5 1 calc R U P A -1 H00B H 0.465403 -0.079051 0.569074 0.149 Uiso 0.5 1 calc R U P A -1 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 Co01 0.0664(7) 0.0721(5) 0.0721(5) 0.000 0.000 0.000 N002 0.0810(17) 0.0774(19) 0.086(2) -0.0102(15) -0.0083(13) 0.0087(14) C003 0.0810(17) 0.0774(19) 0.086(2) -0.0102(15) -0.0083(13) 0.0087(14) C004 0.0810(17) 0.0774(19) 0.086(2) -0.0102(15) -0.0083(13) 0.0087(14) C005 0.106(3) 0.086(5) 0.106(3) -0.014(3) -0.021(5) 0.014(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u _diffrn_refln_scale_group_code 0 0 2 382.102 4.53101 1 0 0 2 383.838 4.5558 3 -1 1 2 324.004 4.00203 3 2 1 -1 327.503 3.99947 1 -1 -2 -1 327.044 3.83895 2 -1 1 2 328.089 4.01537 1 -1 -2 1 329.311 3.98789 1 -1 -1 2 324.525 3.98386 1 2 1 1 326.058 3.95403 2 1 1 2 324.966 3.99008 2 1 -1 -2 330.948 4.02518 3 -2 -1 1 328.775 4.02658 1 -1 1 -2 331.552 3.99498 2 2 -1 -1 327.103 3.97495 1 -2 -2 -2 1055.86 12.2262 2 -2 0 2 155.036 2.17581 1 -2 2 0 159.705 1.94837 3 2 -2 0 159.284 1.95732 3 2 2 0 159.97 2.15537 1 0 -2 2 155.071 2.00419 1 0 2 -2 161.941 1.99862 1 0 -2 2 156.972 2.04972 2 -2 2 0 158.068 1.99956 1 -2 -2 0 155.519 2.17336 1 -2 0 -2 155.593 2.15007 2 2 0 -2 157.723 2.15313 1 0 2 -2 158.049 2.04051 2 2 0 2 155.824 2.16938 2 -2 -2 2 980.02 11.4738 1 2 2 2 970.819 11.3707 2 2 -2 -2 987.166 11.447 3 3 1 0 235.01 3.10114 1 3 -1 0 239.792 3.0021 1 -3 0 -1 241.816 3.00915 1 -1 0 3 239.453 3.11738 1 0 -1 3 240.603 3.01448 1 3 0 -1 235.714 3.09325 1 1 0 3 239.978 3.15244 2 -1 0 -3 242.32 3.14002 2 3 0 1 241.835 3.00246 1 -3 1 0 240.029 3.00654 1 1 0 3 247.424 3.06491 3 0 1 -3 240.41 2.99398 1 0 1 3 241.772 3.1305 3 -2 1 3 19.2621 0.69923 1 2 -1 3 19.8004 0.50266 3 1 -2 3 20.12 0.45006 1 -1 -2 -3 21.242 0.66605 2 -2 3 1 21.3527 0.59458 3 -2 -3 -1 20.9797 0.47696 2 1 3 -2 20.691 0.61908 1 3 2 -1 20.7515 0.71163 1 3 1 -2 20.2698 0.68066 1 3 -1 2 20.3701 0.43679 1 -3 2 1 19.4172 0.61767 1 3 -2 1 20.0755 0.4383 1 1 2 -3 20.9068 0.61066 1 1 -3 2 21.0621 0.58331 2 3 -1 2 19.7468 0.68972 2 1 -2 -3 15.8978 0.65111 3 -1 2 -3 15.5212 0.38781 1 -1 3 -2 16.2355 0.39322 1 -2 -1 3 15.5291 0.6356 1 -1 2 -3 15.4669 0.59846 2 3 -2 -1 16.008 0.5213 3 -2 -3 1 16.0518 0.6375 1 3 1 2 14.8022 0.60412 2 3 2 1 15.5498 0.62614 1 -2 1 -3 16.0265 0.63894 2 2 -1 -3 15.6511 0.64535 3 3 -1 -2 15.5507 0.62297 1 2 1 3 15.9963 0.631 2 -1 3 -2 15.9203 0.53063 2 3 -2 -1 14.8768 0.55454 1 -3 -2 1 15.9658 0.6606 1 2 3 1 16.5293 0.43492 2 -3 2 -1 15.9999 0.40114 1 2 -1 -3 16.0903 0.64004 1 -1 -2 3 15.6589 0.5821 1 -1 -3 2 15.5263 0.58125 1 -3 -1 2 15.7367 0.65108 1 2 -3 3 211.232 2.9012 2 -3 3 2 212.287 2.90577 1 -3 3 2 210.359 2.82819 3 -3 -3 -2 208.43 2.7601 2 -3 -2 -3 209.912 2.87532 2 -2 -3 -3 206.878 2.80349 2 2 3 -3 209.611 2.87521 1 -2 3 3 204.709 2.91022 3 0 -3 3 62.5595 1.04744 1 3 3 0 65.2807 1.24913 1 3 0 -3 65.7079 1.25762 1 3 -3 0 63.7184 0.98958 3 -3 3 0 61.8297 1.04577 1 0 3 -3 64.2627 1.09944 2 -3 3 0 62.7629 0.9668 3 0 3 -3 64.0694 1.03947 1 -3 0 3 63.2214 1.26741 1 3 0 3 62.9144 1.26231 2 -2 3 -3 214.34 2.8451 2 3 -2 -3 206.509 2.91967 3 -2 -3 3 205.807 2.88498 1 2 -3 -3 207.089 2.94277 3 -3 -3 2 202.957 2.9298 1 -3 2 -3 206.586 2.89453 2 3 -3 -2 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-8 2.81816 1.10829 3 -8 -3 17 1.72725 1.0975 1 -8 -5 17 -0.28797 1.06231 1 17 5 8 -1.72257 1.09255 2 -8 -7 17 -1.08492 1.15983 1 -7 -8 17 1.43358 1.03353 1 -9 17 8 0.56683 1.05722 1 -17 9 8 -0.0727 1.14323 1 -9 17 6 0.12722 0.97846 1 6 9 -17 1.39975 1.12336 3 -17 9 6 0.64641 1.01653 1 -17 4 9 -0.74443 1.09425 1 4 9 -17 1.40723 1.02835 3 -17 2 9 2.17648 1.12623 1 2 9 -17 1.76056 0.97744 3 17 0 9 1.409 1.11747 2 -17 0 9 1.44676 1.10442 1 0 9 -17 0.44276 0.89473 3 -9 0 17 2.44794 1.16037 1 0 9 17 2.96399 1.14455 1 17 2 9 0.67994 1.09146 2 17 -2 -9 2.65671 1.08719 3 2 9 17 0.81761 1.09476 1 -9 -2 17 1.5792 1.12632 1 -9 -4 17 -0.37459 1.13016 1 17 -4 -9 -0.2093 0.99183 3 17 4 9 -0.58597 1.07051 2 17 6 9 0.48248 1.04354 2 -8 -9 17 -1.07384 1.14622 1 -10 17 7 1.15709 1.04156 1 -17 10 7 0.96466 1.05626 1 5 10 -17 2.01041 1.13357 3 3 10 -17 -1.39597 1.06267 3 17 -1 -10 -0.60951 1.1178 3 17 -3 -10 -0.14832 1.10857 3 17 -5 -10 -1.09141 1.0777 3 17 5 10 -1.09097 1.12656 2 4 11 -17 1.41017 1.0809 3 0 0 18 -0.35934 0.94338 1 0 0 -18 0.27439 0.99095 3 -18 0 0 1.57345 0.92249 1 -18 -1 -1 3.14595 1.01615 1 -1 1 18 3.10085 1.06271 1 1 1 -18 1.93937 1.0415 3 -18 1 1 2.33076 0.98143 1 1 1 18 -0.47767 0.97425 1 -18 1 -1 1.39863 0.92006 1 -1 1 -18 1.90439 1.03274 3 1 -1 -18 1.36537 1.05438 3 -1 -1 18 2.21061 0.99569 1 -18 -1 1 1.05919 0.97986 1 -2 2 18 6.06212 1.20019 1 -18 2 2 6.12201 1.13861 1 2 2 -18 4.63647 1.1929 3 -18 2 0 0.9673 0.9022 1 -18 -2 0 1.62751 1.0401 1 0 2 18 1.5121 1.01684 1 -2 0 18 2.86682 1.04746 1 0 2 -18 0.99476 1.04641 3 2 0 -18 0.07212 1.09193 3 -18 0 2 0.68492 0.97924 1 2 2 18 5.80182 1.13768 1 -18 -2 2 4.7534 1.13399 1 -2 2 -18 4.73504 1.12413 3 2 -2 -18 6.87272 1.27734 3 -18 2 -2 5.00528 1.00833 1 -2 -2 18 7.17627 1.1516 1 -3 3 18 1.82411 1.05653 1 3 3 -18 1.49845 1.06281 3 -18 3 3 0.41851 0.95576 1 -1 3 18 0.73159 0.99791 1 -18 1 3 1.50976 1.01042 1 -3 1 18 1.48534 1.01487 1 -18 3 1 -0.05433 0.90411 1 1 3 -18 1.54772 1.03334 3 3 1 -18 0.58477 1.06217 3 1 3 18 1.0843 0.98791 1 18 1 3 0.8969 1.00835 2 -18 3 -1 -0.58694 0.86082 1 -1 3 -18 1.07355 0.9318 3 3 -1 -18 3.22128 1.13419 3 -3 -1 18 -0.95747 1.0236 1 -18 -1 3 0.066 1.03446 1 -18 -3 1 1.12946 1.04305 1 3 3 18 1.95987 0.9664 1 18 3 3 -0.06701 1.0109 2 -18 -3 3 1.39302 1.04128 1 3 -3 -18 2.17145 1.12476 3 -3 -3 18 0.92201 0.99829 1 18 -4 4 1.97635 1.08016 2 -4 4 18 1.47812 1.0988 1 4 4 -18 0.95498 1.06129 3 -18 4 4 1.42847 1.03508 1 -18 4 2 2.60523 0.94005 1 18 -2 4 1.01735 1.07636 2 -2 4 18 0.21011 1.06233 1 -4 2 18 1.4919 1.07374 1 2 4 -18 0.54708 0.99185 3 4 2 -18 1.55617 1.08729 3 -18 2 4 1.5984 1.05443 1 0 4 18 0.80563 0.99062 1 18 0 4 1.36273 1.0603 2 -18 0 4 0.93392 1.01541 1 0 4 -18 -0.2565 0.97606 3 4 0 -18 0.98589 1.07816 3 -4 0 18 0.60743 1.04717 1 -18 4 0 1.03813 0.8311 1 2 4 18 2.00174 1.04221 1 18 2 4 2.23328 1.08478 2 18 4 2 2.44047 1.0333 2 -18 -4 2 1.8954 1.08557 1 -2 4 -18 0.53623 0.93241 3 4 -2 -18 0.69953 1.07782 3 -18 -2 4 1.3928 1.07876 1 -4 -2 18 1.76404 1.04112 1 18 4 4 -0.0674 1.0205 2 -18 -4 4 1.31749 1.09429 1 4 -4 -18 2.80298 1.1818 3 -4 -4 18 1.82207 1.01889 1 4 4 18 2.50292 1.02889 1 -18 5 5 2.00494 1.05207 1 5 5 -18 1.0694 1.15452 3 18 -3 5 1.36031 1.10242 2 -3 5 18 0.36856 1.05431 1 -5 3 18 2.53953 1.17849 1 5 3 -18 0.38032 1.07478 3 3 5 -18 0.98578 1.05068 3 -18 3 5 -0.06607 1.03557 1 -18 5 3 1.09383 0.99012 1 -18 5 1 -0.10134 0.87029 1 -1 5 18 1.48436 1.05282 1 18 -1 5 1.57104 1.10184 2 1 5 -18 1.36816 0.974 3 -5 1 18 1.99047 1.12905 1 5 1 -18 1.91943 1.14779 3 -18 1 5 1.21831 1.01559 1 1 5 18 1.2909 1.06495 1 18 1 5 -0.36543 1.10461 2 -18 -1 5 3.86724 1.14903 1 -1 5 -18 1.68992 0.98631 3 5 -1 -18 0.07859 1.11045 3 -5 -1 18 1.43832 1.0389 1 18 3 5 1.48515 1.09539 2 18 5 3 0.12809 1.03354 2 -18 -5 3 -0.8845 1.04575 1 -3 5 -18 1.32963 0.95544 3 5 -3 -18 1.93528 1.17627 3 -18 -3 5 1.02467 1.07791 1 -5 -3 18 0.66613 1.00673 1 3 5 18 0.26298 0.99895 1 18 5 5 1.13685 1.05345 2 -5 -5 18 1.42312 1.06035 1 5 5 18 1.29715 1.00464 1 -18 6 6 5.40869 1.2148 1 -18 4 6 2.46721 1.09023 1 -18 6 4 0.5436 0.98549 1 6 4 -18 0.07901 1.10943 3 4 6 -18 0.88125 1.11188 3 18 -2 6 3.98151 1.33465 2 -2 6 18 5.73088 1.29556 1 -6 2 18 5.74568 1.27401 1 6 2 -18 4.32424 1.29209 3 2 6 -18 6.24369 1.20176 3 -18 2 6 5.78951 1.24687 1 -18 6 2 5.95275 1.08321 1 0 6 18 0.07146 1.01585 1 18 0 6 1.22371 1.13063 2 0 6 -18 0.80141 0.96944 3 6 0 -18 0.31813 1.12144 3 -6 0 18 0.07182 1.0834 1 -18 0 6 0.99749 1.09024 1 18 2 6 6.83942 1.33288 2 18 6 2 3.99934 1.13392 2 -18 -2 6 6.2793 1.32542 1 -2 6 -18 3.66953 1.05788 3 -6 -2 18 6.53912 1.28401 1 2 6 18 6.42169 1.22636 1 -6 -4 18 1.85812 1.09486 1 18 4 6 0.70369 1.09934 2 18 6 4 1.96791 1.03903 2 4 6 18 1.69985 1.09047 1 18 6 6 2.87272 1.11035 2 -6 -6 18 2.31045 1.15596 1 -18 7 7 0.35369 1.04769 1 -7 18 7 0.54829 1.02265 1 -18 7 5 1.45982 0.96441 1 -18 5 7 -0.07136 1.10903 1 5 7 -18 1.38195 1.10033 3 -7 18 5 0.55522 1.01273 1 -18 3 7 0.07213 1.06423 1 3 7 -18 0.07011 1.03062 3 -1 7 18 0.52525 1.06898 1 1 7 -18 0.94988 1.01395 3 -7 1 18 2.55853 1.16161 1 -18 1 7 1.53884 1.14666 1 18 1 7 0.61561 1.11166 2 -1 7 -18 1.21271 0.90819 3 -7 -1 18 0.66634 1.09043 1 -18 -1 7 1.5654 1.07688 1 1 7 18 1.30525 1.05783 1 18 3 7 1.25805 1.16758 2 3 7 18 -0.92641 1.07889 1 -7 -3 18 -0.57918 1.11361 1 18 5 7 -0.42002 1.05412 2 -7 -5 18 1.0736 1.11424 1 -7 -7 18 0.14254 1.13 1 -18 8 6 1.53548 1.0359 1 -8 18 6 1.36065 1.01052 1 -18 4 8 -1.34754 1.17921 1 4 8 -18 0.7342 1.0585 3 2 8 -18 0.3978 1.0145 3 0 8 -18 1.72366 0.99356 3 18 -2 -8 1.34255 1.09254 3 -8 -2 18 -1.13654 1.17154 1 18 4 8 0.14777 1.08609 2 -8 -4 18 0.52352 1.10767 1 4 8 18 0.58645 1.09784 1 18 6 8 1.63686 1.09676 2 -9 18 7 -1.03454 1.10601 1 -18 9 7 -0.56473 1.0915 1 3 9 -18 -1.73591 1.10828 3 1 9 -18 0.0617 0.97506 3 18 -1 -9 0.30043 1.10611 3 18 -3 -9 0.6581 1.09911 3 4 10 -18 -2.26386 1.14293 3 -19 -1 0 2.22536 1.03578 1 -19 0 -1 1.46922 0.998 1 0 1 19 -0.26119 0.96168 1 -19 0 1 0.25428 0.98967 1 -1 0 19 0.71997 1.02415 1 0 1 -19 1.00728 1.05157 3 1 0 -19 -0.14981 1.04082 3 -19 1 0 1.18126 0.98425 1 -1 2 19 0.41178 1.03345 1 -2 1 19 -0.13857 1.02998 1 1 2 -19 -0.36229 1.05286 3 2 1 -19 -0.98097 1.1155 3 -19 1 2 -0.70129 0.97725 1 -19 2 1 1.24625 0.98451 1 1 2 19 -1.17493 1.02815 1 -19 -1 2 1.82549 1.07374 1 -19 2 -1 0.64852 0.90721 1 -1 2 -19 -0.68345 0.99502 3 2 -1 -19 0.70015 1.09008 3 -19 -2 1 -0.54225 1.04441 1 -2 -1 19 -0.19565 1.01353 1 -19 2 3 1.164 1.04195 1 -2 3 19 -0.0722 1.05119 1 -19 3 2 0.90238 0.97848 1 -3 2 19 0.21848 1.06846 1 2 3 -19 1.10525 1.04752 3 3 2 -19 0.30681 1.0793 3 -19 3 0 -1.40976 0.91417 1 19 0 3 -2.13039 1.14557 2 0 3 19 1.92284 1.06546 1 0 3 -19 1.93772 1.07187 3 3 0 -19 -0.86158 1.05301 3 -3 0 19 0.13818 0.9921 1 -19 0 3 -0.27126 1.00813 1 -19 -2 3 0.64329 1.07633 1 2 3 19 0.59612 1.01353 1 -19 -3 2 0.35888 1.08863 1 19 2 3 2.23633 1.10387 2 19 3 2 2.15842 1.08761 2 2 -3 -19 -0.72063 1.14062 3 -2 3 -19 0.51666 1.01896 3 3 -2 -19 1.45168 1.16273 3 -3 -2 19 -1.45451 1.077 1 -3 4 19 2.50038 1.12013 1 -4 3 19 -0.07636 1.10305 1 3 4 -19 2.02333 1.12847 3 4 3 -19 1.32496 1.12591 3 -19 3 4 0.06576 1.05119 1 -19 4 3 0.06131 0.98161 1 -1 4 19 1.44314 1.06668 1 -19 1 4 -0.34377 1.10075 1 -19 4 1 0.38488 0.92029 1 1 4 -19 -1.69032 1.10754 3 -4 1 19 0.80151 1.12274 1 4 1 -19 1.27272 1.15358 3 1 4 19 1.59806 1.14063 1 19 1 4 0.82342 1.09201 2 -1 4 -19 2.95542 1.08146 3 -19 -4 1 0.71855 1.08011 1 -19 -1 4 1.79124 1.1041 1 -4 -1 19 -0.62586 1.08632 1 3 4 19 1.14139 1.03464 1 -19 -3 4 -0.22543 1.13363 1 19 3 4 0.9478 1.09195 2 19 4 3 2.22669 1.12656 2 -4 -3 19 2.08636 1.12491 1 -19 -4 3 1.35926 1.16968 1 4 5 -19 -0.07709 1.07565 3 -19 4 5 -0.13604 1.0571 1 -19 5 4 1.27257 1.02683 1 -2 5 19 1.89326 1.1649 1 -5 2 19 0.2292 1.13791 1 2 5 -19 -0.28655 1.0846 3 -19 2 5 0.83966 1.12027 1 0 5 19 1.60344 1.0796 1 -19 0 5 1.74169 1.10669 1 0 5 -19 1.40106 1.00842 3 -5 0 19 1.68025 1.1022 1 2 5 19 0.56286 1.0401 1 19 2 5 2.37319 1.20387 2 19 5 2 1.53418 1.09499 2 -2 5 -19 0.18484 0.98331 3 -19 -2 5 0.82871 1.14673 1 -5 -2 19 1.14341 1.12006 1 -19 -5 2 -1.35723 1.14363 1 19 4 5 1.30793 1.14265 2 19 5 4 -0.13942 1.04777 2 -5 -4 19 0.62126 1.06916 1 4 5 19 -0.06834 1.0457 1 -19 5 6 0.78109 1.09791 1 -19 6 5 -0.80023 1.15002 1 3 6 -19 0.81102 1.05459 3 -19 3 6 1.51171 1.12264 1 1 6 -19 -0.20409 1.02624 3 -19 1 6 1.03224 1.09609 1 1 6 19 -1.62213 1.12235 1 -1 6 -19 0.3749 0.9545 3 -6 -1 19 -2.10039 1.21823 1 -6 -3 19 0.14579 1.08569 1 3 6 19 -0.64331 1.07048 1 -6 -5 19 0.0713 1.10803 1 5 6 19 2.32859 1.12972 1 -19 7 6 -0.41815 1.12112 1 -7 19 6 -0.13418 1.05679 1 2 7 -19 1.60539 1.05879 3 0 7 -19 0.25635 1.01115 3 3 8 -19 0.94589 1.08773 3 1 8 -19 0.46059 1.02088 3 19 -1 -8 -0.07414 1.11038 3 -20 0 0 1.0265 1.05321 1 -1 1 20 1.1392 1.10843 1 -20 1 1 -0.12876 0.99373 1 1 1 -20 -1.16903 1.15427 3 -20 -1 1 -0.82793 1.09397 1 -2 2 20 0.1493 1.09314 1 2 2 -20 0.55121 1.13078 3 -20 2 2 1.16633 1.02403 1 -20 0 2 0.75819 1.08392 1 0 2 20 1.91277 1.11035 1 0 2 -20 0.4482 1.08335 3 -2 0 20 -0.35349 1.0856 1 -20 -2 2 1.46535 1.12123 1 -20 3 3 0.39576 1.05602 1 -1 3 20 1.0395 1.13022 1 1 3 -20 1.50874 1.12567 3 -3 1 20 0.52146 1.10338 1 -20 1 3 1.52562 1.08876 1 -20 -1 3 1.53523 1.13618 1 1 3 20 0.63882 1.0975 1 -20 -3 1 -0.14604 1.06514 1 -1 3 -20 0.14142 1.07631 3 -3 -1 20 0.21242 1.11164 1 -20 4 4 3.56469 1.21685 1 -20 2 4 0.5642 1.09607 1 2 4 -20 0.61451 1.12696 3 0 4 20 0.66877 1.15297 1 0 4 -20 2.29576 1.14685 3 -20 0 4 1.3968 1.20504 1 -4 0 20 0.74607 1.21355 1 2 4 20 0.86329 1.09697 1 20 4 2 1.08506 1.13755 2 -2 4 -20 -0.26585 1.0188 3 -4 -2 20 1.44811 1.1157 1 -20 5 5 3.06377 1.17108 1 -20 3 5 0.86081 1.11299 1 1 5 -20 0.51173 1.04138 3 20 5 1 0.06957 1.07199 2 -1 5 -20 1.14878 1.04665 3 3 5 20 -0.94512 1.21508 1 20 5 3 0.0721 1.12816 2 -5 -3 20 -0.8062 1.18464 1 2 6 -20 0.52127 1.10497 3 0 6 -20 0.34396 1.09784 3 -21 0 1 1.39211 1.15656 1 -21 1 2 0.48802 1.06868 1 -21 2 3 -0.21128 1.12394 1 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -11 -2 21 0.0419 11 2 -21 0.0421 -18 9 -12 0.0357 18 -9 12 0.0442 21 -4 -10 0.0397 -21 4 10 0.0341 -15 -18 -2 0.0584 15 18 2 0.0513 6 -22 9 0.0406 -6 22 -9 0.0454 -11 20 8 0.0515 11 -20 -8 0.0456 -1 -23 -8 0.0572 1 23 8 0.0510 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N002 Co01 N002 109.42(12) . 43 ? N002 Co01 N002 109.6(2) 43 42_545 ? N002 Co01 N002 109.43(12) . 42_545 ? N002 Co01 N002 109.6(2) . 4_556 ? N002 Co01 N002 109.43(12) 43 4_556 ? N002 Co01 N002 109.43(12) 4_556 42_545 ? C003 N002 Co01 129.7(4) . . ? C003 N002 C004 103.9(5) . . ? C004 N002 Co01 126.3(3) . . ? N002 C003 N002 114.9(7) 23_656 . ? N002 C003 C005 122.6(4) . . ? N002 C003 C005 122.6(4) 23_656 . ? N002 C004 H004 125.7 . . ? C004 C004 N002 108.6(3) 23_656 . ? C004 C004 H004 125.7 23_656 . ? C003 C005 H00C 109.5 . . ? C003 C005 H00A 109.5 . . ? C003 C005 H00B 109.5 . . ? H00C C005 H00A 109.5 . . ? H00C C005 H00B 109.5 . . ? H00A C005 H00B 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co01 N002 1.993(4) . ? Co01 N002 1.993(4) 42_545 ? Co01 N002 1.993(4) 43 ? Co01 N002 1.993(4) 4_556 ? N002 C003 1.322(5) . ? N002 C004 1.367(5) . ? C003 C005 1.540(11) . ? C004 C004 1.355(9) 23_656 ? C004 H004 1.0770 . ? C005 H00C 1.0831 . ? C005 H00A 1.0831 . ? C005 H00B 1.0831 . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Co01 N002 C003 N002 -179.5(2) . . . 23_656 ? Co01 N002 C003 C005 -0.4(10) . . . . ? Co01 N002 C004 C004 -179.5(3) . . . 23_656 ? C003 N002 C004 C004 -1.5(5) . . . 23_656 ? C004 N002 C003 N002 2.7(8) . . . 23_656 ? C004 N002 C003 C005 -178.3(7) . . . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.012 -0.006 -0.004 2464 304 ' ' 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 -10.8321 -2.0314 21.3424 0.2313 0.9678 -0.0996 10.8321 2.0314 -21.3424 -0.2313 -0.9678 0.0996 -18.4738 9.3403 -12.2069 -0.0127 -0.0365 0.9993 18.4738 -9.3403 12.2069 0.0127 0.0365 -0.9993 21.2115 -4.2807 -10.4440 -0.1903 -0.8070 -0.5590 -21.2115 4.2807 10.4440 0.1903 0.8070 0.5590 -15.4984 -18.2207 -2.3113 0.9613 0.0760 0.2648 15.4984 18.2207 2.3113 -0.9613 -0.0760 -0.2648 5.5381 -21.7270 8.6334 0.7111 0.0597 -0.7006 -5.5381 21.7270 -8.6334 -0.7111 -0.0597 0.7006 -11.2472 19.5273 8.3356 -0.5555 0.6516 0.5165 11.2472 -19.5273 -8.3356 0.5555 -0.6516 -0.5165 -1.3159 -22.6615 -7.8797 0.8915 -0.4230 -0.1623 1.3159 22.6615 7.8797 -0.8915 0.4230 0.1623 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 0 1 1 1.690