#------------------------------------------------------------------------------ #$Date: 2023-11-23 01:39:40 +0200 (Thu, 23 Nov 2023) $ #$Revision: 287746 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247769.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_7247769 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, 2.917[CH3OH]' _chemical_formula_sum 'C10.92 H21.67 Co N4 O2.92' _chemical_formula_weight 314.15 _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 2023-10-02 _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 17.2086(4) _cell_length_b 17.2086(4) _cell_length_c 17.2086(4) _cell_measurement_reflns_used 676 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 21.1940 _cell_measurement_theta_min 1.6780 _cell_volume 5096.1(2) _computing_cell_refinement 'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)' _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 13.3333 _diffrn_measured_fraction_theta_full 0.962 _diffrn_measured_fraction_theta_max 0.950 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \f -35.00 35.00 0.10 0.10 0.00 0.00 0.00 -- 700 ; _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'dectris-CrysAlisPro-abstract goniometer imported dectris images' _diffrn_measurement_method '\f scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0304634000 _diffrn_orient_matrix_UB_12 -0.0272955000 _diffrn_orient_matrix_UB_13 -0.0050157000 _diffrn_orient_matrix_UB_21 0.0114707000 _diffrn_orient_matrix_UB_22 -0.0055476000 _diffrn_orient_matrix_UB_23 -0.0392540000 _diffrn_orient_matrix_UB_31 0.0253010000 _diffrn_orient_matrix_UB_32 -0.0304516000 _diffrn_orient_matrix_UB_33 0.0116900000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0239 _diffrn_reflns_av_unetI/netI 0.0329 _diffrn_reflns_Laue_measured_fraction_full 0.962 _diffrn_reflns_Laue_measured_fraction_max 0.950 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 2148 _diffrn_reflns_point_group_measured_fraction_full 0.923 _diffrn_reflns_point_group_measured_fraction_max 0.915 _diffrn_reflns_theta_full 21.176 _diffrn_reflns_theta_max 21.176 _diffrn_reflns_theta_min 1.674 _diffrn_source Synchrotron _diffrn_source_type 'AS beamline MX1' _exptl_absorpt_coefficient_mu 1.018 _exptl_absorpt_correction_T_max 0.7446 _exptl_absorpt_correction_T_min 0.6956 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0591 before and 0.0472 after correction. The Ratio of minimum to maximum transmission is 0.9342. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'bluish violet' _exptl_crystal_colour_modifier bluish _exptl_crystal_colour_primary violet _exptl_crystal_density_diffrn 1.228 _exptl_crystal_description block _exptl_crystal_F_000 1983 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _platon_squeeze_details ; TITL zif67_p1_w1_70s_00_a.res in I-43m CELL 17.2086 17.2086 17.2086 90.00 90.00 90.00 SPGR I-43m # Solvent Accessible Volume = 2628 # Electrons Found in S.A.V. = 617 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.202 0.796 0.205 ! 1.52 eA-3 C102 1.000 1.000 0.000 ! 1.50 eA-3 C103 0.793 0.961 0.222 ! 1.05 eA-3 C104 0.491 0.313 0.313 ! 0.87 eA-3 C105 0.709 0.657 0.342 ! 0.85 eA-3 C106 1.000 1.001 0.234 ! 0.78 eA-3 C107 0.837 1.007 0.154 ! 0.77 eA-3 C108 0.261 0.730 0.270 ! 0.65 eA-3 C109 0.356 0.356 0.356 ! 0.62 eA-3 C110 0.221 0.045-0.003 ! 0.62 eA-3 C111 0.010 0.016 0.182 ! 0.56 eA-3 C112 0.843 0.845 0.155 ! 0.54 eA-3 C113 0.139 0.139 0.139 ! 0.52 eA-3 ; _refine_diff_density_max 0.129 _refine_diff_density_min -0.097 _refine_diff_density_rms 0.020 _refine_ls_abs_structure_details ; Flack x determined using 203 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.113(16) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.106 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 24 _refine_ls_number_reflns 515 _refine_ls_number_restraints 8 _refine_ls_restrained_S_all 1.123 _refine_ls_R_factor_all 0.0191 _refine_ls_R_factor_gt 0.0185 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0514 _refine_ls_wR_factor_ref 0.0516 _reflns_Friedel_coverage 0.711 _reflns_Friedel_fraction_full 0.872 _reflns_Friedel_fraction_max 0.870 _reflns_number_gt 507 _reflns_number_total 515 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL zif67_p1_w1_70s_00_a.res in I-43m zif67_p1_w1_70s_00.res created by SHELXL-2018/3 at 13:41:38 on 02-Oct-2023 REM Old TITL ZIF67_P1_W1_70S_00 in I-43m REM SHELXT solution in I-43m: R1 0.125, Rweak 0.072, Alpha 0.268 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = -0.193 ( 0.080 ) from 180 Parsons' quotients REM Formula found by SHELXT: C8 N4 Co CELL 0.71073 17.208626 17.208626 17.208626 90 90 90 ZERR 12 0.000395 0.000395 0.000395 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 131.04 260.04 12 48 35.04 DFIX 1.34 0.01 C3 N1 DFIX 1.48 0.01 C2 C1 DFIX 2.16 0.01 C3 C2 EADP C2 N1 C3 DFIX 1.34 0.01 N1 C2 RIGU C2 C1 FLAT C3 N1 C2 C1 L.S. 4 0 0 PLAN 4 SIZE 0.1 0.1 0.15 CONF BOND list 4 MORE -1 BOND $H ABIN fmap 2 53 acta REM REM REM WGHT 0.029400 FVAR 0.29252 CO1 3 0.000000 -0.500000 -0.250000 10.25000 0.05945 0.05945 = 0.05565 0.00000 0.00000 0.00000 N1 4 0.028516 -0.590788 -0.316715 11.00000 0.06554 0.07361 = 0.06557 -0.00705 -0.00696 0.00821 C2 1 -0.008682 -0.621974 -0.378026 10.50000 0.06554 0.07361 = 0.06557 -0.00705 -0.00696 0.00821 C1 1 -0.084400 -0.590396 -0.409604 10.50000 0.07656 0.08699 = 0.08699 -0.01772 -0.01037 0.01037 PART -1 AFIX 137 1.0831 H1A 2 -0.104282 -0.626915 -0.456855 10.50000 -1.50000 H1B 2 -0.075505 -0.531769 -0.430711 10.50000 -1.50000 H1C 2 -0.127627 -0.589892 -0.363857 10.50000 -1.50000 AFIX 0 PART 0 C3 1 0.094781 -0.634196 -0.309471 11.00000 0.06554 0.07361 = 0.06557 -0.00705 -0.00696 0.00821 AFIX 43 1.0770 H3 2 0.139535 -0.625524 -0.266590 11.00000 -1.20000 AFIX 0 HKLF 4 REM zif67_p1_w1_70s_00_a.res in I-43m REM wR2 = 0.0516, GooF = S = 1.106, Restrained GooF = 1.123 for all data REM R1 = 0.0185 for 507 Fo > 4sig(Fo) and 0.0191 for all 515 data REM 24 parameters refined using 8 restraints END WGHT 0.0295 0.0000 REM Highest difference peak 0.129, deepest hole -0.097, 1-sigma level 0.020 Q1 1 0.0000 -0.5000 -0.5000 10.12500 0.05 0.10 Q2 1 -0.1188 -0.6332 -0.3668 10.50000 0.05 0.09 Q3 1 -0.0580 -0.5724 -0.4276 10.50000 0.05 0.08 Q4 1 0.1054 -0.6259 -0.3741 10.50000 0.05 0.08 REM The information below was added by Olex2. REM REM R1 = 0.0185 for 507 Fo > 4sig(Fo) and 0.0191 for all 2148 data REM 24 parameters refined using n/a restraints REM Highest difference peak 0.13, deepest hole -0.10 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0191 REM R1_gt = 0.0185 REM wR_ref = 0.0516 REM GOOF = 1.106 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 2148 REM Reflections_gt = 507 REM Parameters = 24 REM Hole = -0.10 REM Peak = 0.13 REM Flack = 0.113(16) ; _cod_data_source_file d3ce00979c2.cif _cod_data_source_block zif67_p1_w1_70s_00 _cod_original_cell_volume 5096.1(4) _cod_database_code 7247769 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C12 H20 Co N4 O4' _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 0.905 _shelx_estimated_absorpt_t_min 0.862 _diffrn_orient_matrix_axis[1] matrixX _diffrn_orient_matrix_axis[2] matrixY _diffrn_orient_matrix_axis[3] matrixZ _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 distances C3-N1 1.34 with sigma of 0.01 C2-C1 1.48 with sigma of 0.01 C3-C2 2.16 with sigma of 0.01 N1-C2 1.34 with sigma of 0.01 3. Restrained planarity C3, N1, C2, C1 with sigma of 0.1 4. Uiso/Uaniso restraints and constraints Uanis(C2) = Uanis(N1) = Uanis(C3) 5. Rigid body (RIGU) restrains C2, C1 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) 7.a Aromatic/amide H refined with riding coordinates: C3(H3) 7.b Idealised Me refined as rotating group: C1(H1A,H1B,H1C) ; _shelx_fab_file ; 0 1 1 202.02 -0.11 0 0 2 -36.86 0.00 1 1 2 -33.20 -3.29 2 2 2 -0.61 -5.05 0 2 2 -23.51 0.09 0 1 3 -60.06 -0.07 1 2 3 1.19 -9.49 2 3 3 28.80 4.31 0 3 3 15.43 -0.15 0 0 4 71.13 0.04 1 1 4 24.50 -31.38 2 2 4 19.48 -4.29 0 2 4 -4.43 0.01 3 3 4 13.51 -10.13 1 3 4 7.38 16.40 4 4 4 7.67 -10.55 2 4 4 2.34 8.25 0 4 4 24.46 -0.07 0 1 5 66.02 0.15 1 2 5 -2.87 -13.46 2 3 5 1.63 8.19 0 3 5 -15.79 0.07 3 4 5 -1.88 1.73 1 4 5 10.52 4.57 4 5 5 2.01 0.88 2 5 5 1.02 -2.28 0 5 5 25.03 -0.05 0 0 6 39.62 -0.02 1 1 6 11.37 -9.31 2 2 6 -3.23 -3.01 0 2 6 -8.92 -0.02 3 3 6 1.83 8.12 1 3 6 -9.26 -0.75 4 4 6 -4.14 5.60 2 4 6 5.04 2.63 0 4 6 -1.97 0.01 5 5 6 -1.41 0.25 3 5 6 -0.12 -0.84 1 5 6 5.80 -0.25 6 6 6 -1.01 8.44 4 6 6 0.93 -6.71 2 6 6 -0.48 2.60 0 6 6 1.12 0.11 0 1 7 -5.40 0.07 1 2 7 -2.04 2.14 2 3 7 4.28 -0.39 3 4 7 1.30 2.41 1 4 7 -0.86 1.48 4 5 7 -1.42 -0.85 2 5 7 3.56 5.18 0 5 7 -3.48 -0.07 5 6 7 2.91 -3.16 3 6 7 -0.43 1.81 1 6 7 0.09 5.60 6 7 7 -0.11 5.20 4 7 7 0.71 -2.28 2 7 7 -0.54 2.68 0 7 7 1.86 -0.16 0 0 8 -3.20 -0.04 1 1 8 1.86 1.44 2 2 8 4.29 4.29 0 2 8 1.53 0.00 3 3 8 1.08 -7.87 1 3 8 0.31 6.74 4 4 8 1.11 -0.86 2 4 8 -0.81 0.27 0 4 8 -1.09 0.03 5 5 8 4.88 -7.03 3 5 8 -0.66 6.81 1 5 8 1.97 1.51 6 6 8 3.81 -5.48 4 6 8 -0.43 1.64 2 6 8 3.77 4.75 0 6 8 2.05 0.02 7 7 8 0.44 -2.06 5 7 8 0.73 -0.19 3 7 8 -1.77 -1.21 1 7 8 1.96 1.60 8 8 8 -0.01 -5.00 6 8 8 0.02 -0.20 4 8 8 0.42 -1.51 2 8 8 -4.34 -3.37 0 8 8 3.39 -0.01 0 1 9 4.27 -0.09 1 2 9 0.43 2.93 2 3 9 -2.01 0.76 0 3 9 -1.61 -0.03 3 4 9 -1.42 -3.05 1 4 9 -0.55 2.69 4 5 9 1.85 1.69 2 5 9 -0.47 0.71 0 5 9 5.46 0.04 5 6 9 -0.40 -4.78 3 6 9 -0.31 5.37 6 7 9 1.56 -1.58 4 7 9 -3.07 1.11 2 7 9 1.37 0.65 0 7 9 -1.80 0.11 7 8 9 0.68 -2.69 5 8 9 0.13 1.25 3 8 9 -0.50 -3.08 1 8 9 -0.43 5.00 8 9 9 -0.06 -0.91 6 9 9 -0.95 -1.14 4 9 9 2.08 1.23 2 9 9 -1.17 -0.99 0 0 10 0.84 0.03 1 1 10 -1.58 -2.28 2 2 10 -2.75 2.08 0 2 10 -2.44 0.07 1 3 10 -1.96 3.19 4 4 10 1.07 2.89 0 4 10 -0.50 -0.03 5 5 10 -1.96 -3.39 3 5 10 0.95 2.31 1 5 10 1.48 -3.97 6 6 10 -1.90 0.99 4 6 10 -1.97 -1.39 2 6 10 -0.09 0.11 0 6 10 1.24 -0.06 7 7 10 1.58 1.59 5 7 10 -2.01 0.95 3 7 10 -0.29 0.80 1 7 10 -1.87 4.32 8 8 10 2.00 -0.38 6 8 10 0.29 -0.72 4 8 10 -0.87 3.14 2 8 10 1.86 1.80 0 8 10 -2.85 -0.01 9 9 10 0.39 1.46 7 9 10 -0.07 -0.51 5 9 10 -0.44 -0.07 3 9 10 -0.19 1.76 1 9 10 3.32 -3.73 10 10 10 1.79 1.06 8 10 10 -0.83 0.05 4 10 10 0.42 1.40 2 10 10 -0.83 -5.26 0 1 11 -2.48 -0.07 1 2 11 0.63 0.08 2 3 11 2.16 2.32 0 3 11 0.82 -0.08 3 4 11 2.28 2.08 1 4 11 0.60 -1.42 4 5 11 -0.33 -0.45 2 5 11 0.83 -2.48 0 5 11 -0.81 0.07 5 6 11 -1.16 -1.74 3 6 11 -0.20 -0.94 1 6 11 -0.47 -1.57 6 7 11 -1.58 2.08 4 7 11 0.52 -0.35 2 7 11 -0.44 0.91 0 7 11 -0.45 0.08 5 8 11 -0.12 -0.74 3 8 11 0.18 2.20 1 8 11 0.05 -0.10 8 9 11 0.88 -1.03 6 9 11 0.34 -0.44 4 9 11 -1.08 1.82 2 9 11 1.73 -2.75 0 9 11 0.14 -0.07 9 10 11 0.04 0.34 7 10 11 0.43 -0.42 5 10 11 0.22 3.41 3 10 11 0.29 -1.20 1 10 11 1.07 -2.96 8 11 11 2.49 0.33 6 11 11 -0.32 1.74 4 11 11 1.42 2.61 2 11 11 -0.27 -1.31 0 0 12 -2.30 -0.06 1 1 12 1.32 0.59 2 2 12 3.58 1.39 0 2 12 2.23 -0.06 3 3 12 1.46 1.16 1 3 12 2.18 0.03 4 4 12 0.18 -2.00 2 4 12 -0.22 0.25 0 4 12 1.61 0.02 5 5 12 0.19 -0.92 3 5 12 -0.33 -0.32 1 5 12 -0.44 -1.63 6 6 12 -1.64 -0.65 4 6 12 1.28 0.73 2 6 12 -0.47 -1.49 0 6 12 0.42 0.04 7 7 12 -1.33 2.02 5 7 12 0.88 -1.15 3 7 12 0.91 -0.11 1 7 12 0.98 -0.06 8 8 12 0.63 -0.55 6 8 12 0.58 -0.18 4 8 12 0.41 -0.50 2 8 12 0.94 0.02 0 8 12 1.60 0.02 9 9 12 -0.25 -0.77 7 9 12 1.19 -1.66 5 9 12 -0.26 0.76 1 9 12 1.71 -0.38 6 10 12 -0.81 0.40 4 10 12 0.01 1.16 2 10 12 2.09 -0.63 0 10 12 -0.23 -0.05 5 11 12 0.33 0.20 3 11 12 -1.24 1.23 1 11 12 -0.39 0.12 4 12 12 -0.20 0.21 2 12 12 -1.39 1.34 0 1 13 0.76 0.04 1 2 13 0.65 0.91 2 3 13 -1.25 1.20 0 3 13 0.79 0.10 3 4 13 -0.20 -1.58 1 4 13 0.32 0.28 4 5 13 -0.40 -0.65 2 5 13 -0.39 0.43 0 5 13 0.92 -0.09 5 6 13 -0.06 -0.37 3 6 13 0.66 1.77 1 6 13 -0.74 0.15 6 7 13 0.14 -0.06 2 7 13 0.07 0.47 0 7 13 0.34 -0.10 7 8 13 -1.52 -0.39 5 8 13 1.32 0.83 3 8 13 0.18 -0.73 6 9 13 -0.83 0.51 4 9 13 -1.01 0.10 2 9 13 1.55 0.46 0 9 13 0.33 0.07 5 10 13 -1.96 0.25 3 10 13 0.08 -0.27 1 10 13 0.84 0.47 4 11 13 0.87 -1.65 2 11 13 -0.74 1.32 0 0 14 -0.59 -0.16 1 1 14 -0.07 -1.08 2 2 14 -3.07 1.55 0 2 14 -0.58 -0.04 3 3 14 -0.50 0.28 1 3 14 -2.29 1.82 4 4 14 0.01 -1.58 2 4 14 0.44 0.47 0 4 14 -0.57 -0.03 3 5 14 0.09 0.56 1 5 14 0.57 -0.54 5 5 14 0.19 -2.65 4 6 14 0.17 0.18 0 6 14 -0.24 0.05 6 6 14 0.42 -0.26 7 7 14 -0.30 -1.68 5 7 14 0.25 2.03 3 7 14 0.79 -0.08 1 7 14 -0.80 0.74 6 8 14 0.00 0.61 4 8 14 -0.07 0.78 2 8 14 0.15 -0.28 0 8 14 -0.21 0.00 5 9 14 -1.18 1.13 3 9 14 -0.76 -0.50 1 9 14 0.00 0.01 2 10 14 -0.24 0.49 0 10 14 -0.50 -0.04 0 1 15 -0.44 0.01 1 2 15 -0.88 -0.01 2 3 15 0.12 1.21 3 4 15 0.50 1.72 1 4 15 -0.87 -0.38 4 5 15 0.37 -1.07 2 5 15 -0.52 -0.33 0 5 15 1.01 -0.09 5 6 15 0.52 0.98 3 6 15 -0.41 -0.51 1 6 15 0.02 0.01 4 7 15 0.21 1.22 2 7 15 0.27 -0.09 0 7 15 0.06 -0.08 3 8 15 0.79 0.22 1 8 15 -0.08 -0.34 0 9 15 0.52 0.03 0 0 16 -1.20 0.08 1 1 16 0.36 0.98 2 2 16 1.42 -0.66 0 2 16 -0.74 0.00 3 3 16 0.76 2.46 1 3 16 -0.54 -1.78 4 4 16 -0.38 2.33 2 4 16 0.86 -1.02 0 4 16 -1.30 -0.08 5 5 16 -0.67 0.98 3 5 16 0.18 -1.00 1 5 16 0.22 -0.44 2 6 16 -1.61 0.31 0 6 16 2.00 0.00 1 7 16 -0.12 0.37 0 1 17 -1.80 -0.05 1 2 17 0.56 -0.28 2 3 17 -1.45 -1.34 0 3 17 2.09 -0.02 1 4 17 0.79 -1.82 0 3 7 -7.86 0.14 1 6 9 3.62 -1.34 0 9 9 7.15 -0.04 3 3 10 -0.01 -0.22 2 4 10 0.89 -0.64 0 10 10 6.01 0.04 6 10 10 -0.88 2.01 7 8 11 1.87 0.59 0 11 11 -0.79 0.00 10 11 11 -0.30 -0.96 3 9 12 0.35 -0.13 8 10 12 2.43 -1.29 10 10 12 -3.14 -0.03 7 11 12 0.49 0.08 9 11 12 1.33 -0.08 11 11 12 -0.14 0.44 0 12 12 -2.28 0.01 6 12 12 -0.83 -0.51 8 12 12 1.03 0.95 10 12 12 2.13 -0.39 12 12 12 0.01 0.29 4 7 13 1.30 0.60 1 8 13 0.99 1.22 8 9 13 1.24 -1.25 7 10 13 0.70 -1.11 9 10 13 -0.77 0.29 0 11 13 -0.20 0.04 6 11 13 -1.75 0.01 8 11 13 0.79 -0.32 10 11 13 -0.96 -0.01 1 12 13 -0.53 0.24 3 12 13 -0.36 0.54 5 12 13 1.69 -0.44 7 12 13 -0.99 0.28 9 12 13 0.72 -0.16 11 12 13 0.17 0.06 0 13 13 -1.77 -0.10 2 13 13 1.72 0.23 4 13 13 0.38 0.43 6 13 13 1.25 0.57 8 13 13 -0.12 -0.02 10 13 13 0.00 -0.20 12 13 13 0.41 -0.52 2 6 14 -0.65 0.99 8 8 14 -1.12 -0.58 7 9 14 -1.08 0.31 9 9 14 0.59 0.25 4 10 14 -0.10 -0.86 6 10 14 -2.84 1.21 8 10 14 1.02 -0.15 10 10 14 -0.68 0.03 1 11 14 -0.81 0.67 3 11 14 1.21 -0.44 5 11 14 -0.13 0.57 7 11 14 -0.14 -0.75 9 11 14 -0.60 0.54 11 11 14 -0.12 -0.42 0 12 14 -0.25 0.04 2 12 14 0.04 0.58 4 12 14 1.76 -0.56 6 12 14 0.68 0.19 8 12 14 -0.67 0.07 10 12 14 -0.62 0.16 12 12 14 0.18 0.28 1 13 14 0.67 -0.02 3 13 14 0.04 -0.28 5 13 14 0.18 0.71 7 13 14 0.19 -0.44 9 13 14 -0.17 0.10 11 13 14 -0.50 0.07 0 14 14 -0.28 0.04 2 14 14 0.69 0.21 4 14 14 -1.32 0.36 6 14 14 -0.67 -0.06 8 14 14 0.48 -0.17 10 14 14 -0.09 -0.52 0 3 15 -3.77 0.02 6 7 15 -0.45 0.04 5 8 15 -1.28 0.76 7 8 15 0.50 -0.31 2 9 15 -0.21 -0.06 4 9 15 -0.56 0.12 6 9 15 -1.10 0.63 8 9 15 -0.38 0.39 1 10 15 0.17 -0.55 3 10 15 0.05 0.03 5 10 15 -0.64 1.05 7 10 15 -0.26 0.04 9 10 15 0.25 -0.08 0 11 15 -1.32 0.04 2 11 15 0.12 0.06 4 11 15 0.65 0.81 6 11 15 0.11 -0.21 8 11 15 0.37 0.45 10 11 15 0.84 -0.50 1 12 15 -0.45 -0.01 3 12 15 0.04 -0.06 5 12 15 0.21 0.24 7 12 15 0.03 -0.32 9 12 15 0.01 0.59 11 12 15 -0.15 0.24 0 13 15 1.42 -0.06 2 13 15 -0.48 -0.19 4 13 15 -0.23 -0.45 6 13 15 -0.63 -0.35 8 13 15 -0.20 0.32 10 13 15 -0.16 -0.03 1 14 15 -0.05 -0.12 3 14 15 -0.02 0.18 5 14 15 -0.80 -0.17 7 14 15 0.07 -0.02 9 14 15 0.21 -0.21 0 15 15 -1.50 0.00 2 15 15 0.11 0.31 4 15 15 -0.30 0.18 6 15 15 0.61 0.19 4 6 16 1.01 -0.82 6 6 16 -1.11 1.61 3 7 16 0.88 0.78 5 7 16 -0.74 -0.34 7 7 16 0.87 0.13 0 8 16 -1.16 0.00 2 8 16 1.41 0.34 4 8 16 -0.64 0.45 6 8 16 -0.13 -1.12 8 8 16 0.34 0.51 1 9 16 0.66 -0.04 3 9 16 0.04 0.06 5 9 16 0.06 0.08 7 9 16 -0.07 -0.19 9 9 16 -0.30 -0.29 0 10 16 1.93 -0.02 2 10 16 -0.30 -0.20 4 10 16 0.34 0.18 6 10 16 0.97 -0.49 8 10 16 -0.27 0.24 10 10 16 0.74 -0.80 1 11 16 -0.15 -0.58 3 11 16 -0.14 0.50 5 11 16 -0.03 -0.35 7 11 16 0.71 -0.02 9 11 16 0.27 -0.14 11 11 16 0.31 -0.17 0 12 16 -1.17 0.00 2 12 16 0.25 0.06 4 12 16 -0.42 0.16 6 12 16 -0.23 -0.11 8 12 16 -0.06 0.18 10 12 16 0.35 -0.04 1 13 16 0.42 0.16 3 13 16 -0.02 -0.59 5 13 16 0.35 0.03 7 13 16 -0.41 0.10 0 14 16 0.63 -0.03 2 14 16 -0.31 -0.24 4 14 16 0.46 -0.03 6 14 16 0.63 -0.31 1 15 16 -0.56 -0.49 3 15 16 0.32 0.44 3 4 17 1.03 0.42 0 5 17 0.68 0.04 2 5 17 1.48 -1.36 4 5 17 -0.55 -0.35 1 6 17 0.26 0.96 3 6 17 0.78 -0.42 5 6 17 -0.90 -0.09 0 7 17 1.26 0.06 2 7 17 -1.18 0.88 4 7 17 0.91 -0.33 6 7 17 0.24 -0.09 1 8 17 0.05 -0.54 3 8 17 -0.07 0.21 5 8 17 0.38 -0.65 7 8 17 -0.52 0.03 0 9 17 0.52 0.01 2 9 17 0.38 -0.18 4 9 17 0.37 -0.09 6 9 17 0.17 -0.19 8 9 17 0.03 0.19 1 10 17 0.39 0.76 3 10 17 0.36 -0.69 5 10 17 0.08 -0.06 7 10 17 0.41 0.14 9 10 17 0.02 -0.35 0 11 17 0.33 -0.03 2 11 17 -0.31 0.36 4 11 17 -0.41 -0.69 6 11 17 0.08 -0.13 8 11 17 -0.55 -0.18 1 12 17 0.05 -0.08 3 12 17 -0.19 0.11 5 12 17 0.20 -0.03 7 12 17 -0.57 -0.07 0 13 17 0.16 0.02 2 13 17 0.10 -0.02 4 13 17 0.68 0.07 6 13 17 0.19 0.14 1 14 17 -0.17 0.31 3 14 17 0.50 -0.17 0 0 18 -3.22 0.01 1 1 18 -1.23 -0.25 0 2 18 1.20 0.02 2 2 18 -1.93 -0.36 1 3 18 0.80 0.36 3 3 18 -1.49 -0.29 0 4 18 1.90 0.02 2 4 18 -0.10 -0.24 4 4 18 0.70 -0.61 1 5 18 0.71 -0.36 3 5 18 1.27 -0.19 5 5 18 -1.13 -0.60 0 6 18 0.51 0.01 2 6 18 0.49 -0.24 4 6 18 -0.03 0.80 6 6 18 0.24 -0.40 1 7 18 0.07 -0.18 3 7 18 -0.52 0.25 5 7 18 0.58 0.24 7 7 18 -0.33 0.09 0 8 18 1.45 -0.02 2 8 18 -1.28 -0.33 4 8 18 0.54 -0.54 6 8 18 -0.24 0.51 8 8 18 -0.35 -0.02 1 9 18 0.03 0.32 3 9 18 0.54 -0.48 5 9 18 -0.22 0.51 7 9 18 -0.10 0.19 9 9 18 0.56 -0.16 0 10 18 -0.42 0.01 2 10 18 0.19 0.37 4 10 18 -0.13 -0.07 6 10 18 -0.33 0.27 8 10 18 0.12 -0.06 1 11 18 -0.21 -0.09 3 11 18 -0.20 -0.10 5 11 18 -0.46 -0.10 7 11 18 -0.31 -0.03 0 12 18 0.80 -0.04 2 12 18 -0.55 0.06 4 12 18 0.28 -0.22 6 12 18 0.00 0.01 1 13 18 0.01 0.21 3 13 18 0.24 -0.11 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 618 electrons were found in a volume of 2607\%A^3^ in 1 void per unit cell. This is consistent with the presence of 2.917[CH3OH] per Unit Cell which account for 630 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 2.272 _oxdiff_exptl_absorpt_empirical_full_min 0.612 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 Co1 Co 0.000000 -0.500000 -0.250000 0.0582(3) Uani 1 4 d S T P . . N1 N 0.02852(14) -0.59079(16) -0.31671(14) 0.0682(6) Uani 1 1 d D . . . . C2 C -0.0087(3) -0.62197(16) -0.37803(16) 0.0682(6) Uani 1 2 d DS T P . . C1 C -0.0844(3) -0.5904(2) -0.4096(2) 0.0835(14) Uani 1 2 d DS T P . . H1A H -0.104282 -0.626915 -0.456855 0.125 Uiso 0.5 1 calc R U P A -1 H1B H -0.075505 -0.531769 -0.430711 0.125 Uiso 0.5 1 calc R U P A -1 H1C H -0.127627 -0.589892 -0.363857 0.125 Uiso 0.5 1 calc R U P A -1 C3 C 0.09478(18) -0.63420(19) -0.30947(19) 0.0682(6) Uani 1 1 d D . . . . H3 H 0.139535 -0.625524 -0.266590 0.082 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0594(4) 0.0594(4) 0.0557(5) 0.000 0.000 0.000 N1 0.0655(13) 0.0736(13) 0.0656(11) -0.0071(8) -0.0070(9) 0.0082(9) C2 0.0655(13) 0.0736(13) 0.0656(11) -0.0071(8) -0.0070(9) 0.0082(9) C1 0.077(3) 0.087(2) 0.087(2) -0.018(3) -0.010(2) 0.010(2) C3 0.0655(13) 0.0736(13) 0.0656(11) -0.0071(8) -0.0070(9) 0.0082(9) 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_ _axis.id _axis.type _axis.equipment _axis.parity _axis.depends_on _axis.zero _axis.vector[1] _axis.vector[2] _axis.vector[3] source . source . . . 1.00000000 0.00000000 0.00000000 omega rotation goniometer -1 . 0.00000000 0.00000000 0.00000000 1.00000000 kappa rotation goniometer -1 omega 0.00000000 -0.76604444 0.00000000 0.64278761 phi rotation goniometer -1 kappa . 0.00000000 0.00000000 1.00000000 theta rotation goniometer -1 . 0.00000000 0.00000000 0.00000000 1.00000000 matrixX general general . phi . 1.00000000 0.00000000 0.00000000 matrixY general general . phi . 0.00000000 1.00000000 0.00000000 matrixZ general general . phi . 0.00000000 0.00000000 1.00000000 dacX translation general . phi . 0.00000000 1.00000000 0.00000000 dacY translation general . phi . -1.00000000 0.00000000 0.00000000 dacZ translation general . phi . 0.00000000 0.00000000 1.00000000 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 -1 0 1 2057.3 99.4088 1 1 0 -1 2032.32 99.3924 1 0 0 -2 4009.46 193.856 1 0 0 2 3965.91 193.839 1 -1 2 1 3069.44 147.691 1 1 -1 2 3081.22 147.667 1 -2 1 1 3028.06 147.616 1 -1 1 2 3000.33 147.646 1 1 1 -2 2912.91 147.58 1 -1 -1 2 2990.6 147.643 1 2 -1 -1 3132.75 147.681 1 1 -1 -2 3109.56 147.692 1 1 -2 -1 2992 147.627 1 -1 1 -2 3054.61 147.646 1 -2 0 2 1936.86 89.4497 1 2 0 -2 1879.35 89.418 1 0 -2 2 1929.77 89.3817 1 0 -2 -2 1606.65 89.6934 1 -2 2 2 9891.25 483.372 1 2 -2 -2 9999.99 483.433 1 -1 0 -3 2706.55 131.94 1 -1 0 3 2721.22 131.937 1 1 0 -3 2669.85 131.883 1 1 0 3 2754.42 131.984 1 0 1 3 2701.63 130.809 1 0 1 -3 2627.68 130.707 1 0 -1 -3 2675.12 130.776 1 0 -1 3 2751.54 130.79 1 -2 1 3 283.432 12.607 1 -3 2 1 289.238 12.5577 1 1 -3 2 281.442 12.5343 1 2 1 -3 264.31 12.5697 1 3 -2 -1 239.81 12.5232 1 1 -3 -2 247.175 12.6067 1 2 -1 -3 240.3 12.565 1 -2 -1 3 226.85 12.5476 1 -2 1 -3 237.933 12.5541 1 -3 1 2 270.908 12.2014 1 1 -2 3 275.296 12.202 1 -2 3 1 285.01 12.2174 1 -1 2 3 273.824 12.2674 1 -1 2 -3 222.558 12.1461 1 3 -1 -2 228.955 12.1656 1 -1 -2 3 229.78 12.1801 1 2 -3 -1 223.471 12.1506 1 1 -2 -3 233.405 12.2149 1 0 -3 3 752.418 36.1974 1 -3 0 3 744.394 36.2353 1 3 0 -3 733.089 36.2087 1 -3 2 3 3213.81 154.057 1 2 -3 3 3130.21 153.958 1 -3 3 2 3185.49 154.021 1 -2 3 3 3144.07 154.029 1 -3 2 -3 3088.53 153.957 1 2 -3 -3 3105.34 153.992 1 -2 3 -3 3225.97 153.992 1 3 -2 -3 3180.25 154.02 1 3 -3 -2 3231.13 154.038 1 0 0 4 786.977 38.3359 1 0 0 -4 784.986 38.3123 1 -2 0 -4 136.128 6.57224 1 2 0 -4 127.452 6.48153 1 -2 0 4 128.377 6.5178 1 1 1 -4 944.712 44.5928 1 1 -1 4 913.551 44.5919 1 -1 -1 -4 962.543 44.6647 1 -1 1 4 933.169 44.6378 1 -1 -1 4 866.79 44.569 1 -1 1 -4 902.449 44.5726 1 1 1 4 890.753 44.6377 1 1 -1 -4 907.914 44.6031 1 -3 1 4 2171.54 103.121 1 -4 3 1 2206 103.072 1 1 -4 3 2190.31 103.053 1 -3 1 -4 2178.08 103.107 1 4 -3 -1 2011.25 102.936 1 -3 -1 4 2029.72 103.02 1 3 -1 -4 2020.17 103.031 1 1 -4 -3 2140.7 103.151 1 2 -4 0 137.216 6.49571 1 0 -2 -4 131.152 6.61525 1 0 -2 4 130.293 6.53243 1 0 2 -4 126.776 6.4927 1 0 2 4 132.255 6.67918 1 -2 2 4 1174.95 59.029 1 -4 2 2 1177 58.9649 1 2 -2 4 1162.22 59.0025 1 -2 -2 4 1254.99 59.0438 1 -2 2 -4 1235.36 59.0132 1 2 -4 -2 1228.95 59.0344 1 2 -2 -4 1258.65 59.0687 1 4 -2 -2 1204.57 58.9691 1 -3 4 1 2224.68 102.366 1 1 -3 4 2172.14 102.334 1 -4 1 3 2124.7 102.318 1 -1 3 4 2249.71 102.459 1 -1 3 -4 2033.18 102.237 1 1 -3 -4 1980.16 102.292 1 4 -1 -3 1995.87 102.225 1 -1 -3 4 2022.04 102.247 1 3 -4 -1 2124.77 102.271 1 3 -3 4 1941.82 94.1974 1 -3 4 3 1915.07 94.2216 1 3 -4 3 1898.5 94.1143 1 -3 3 4 1940.1 94.2385 1 -4 3 3 1973.65 94.2209 1 4 -3 -3 1985.01 94.2221 1 3 -4 -3 1931.67 94.205 1 -4 3 -3 1924.88 94.1458 1 3 -3 -4 1913.45 94.2079 1 -3 3 -4 1934.85 94.1567 1 4 0 -4 6119.77 293.047 1 0 -4 4 6132.41 293.21 1 -4 0 4 5971.51 292.981 1 -4 4 0 5892.71 293.022 1 -2 4 4 2004.24 95.9785 1 2 -4 4 1947.84 95.8407 1 -4 2 4 2012.97 95.9472 1 -4 4 2 2097.35 95.9577 1 2 -4 -4 1915.66 95.8839 1 -4 2 -4 2086.42 95.9876 1 -2 4 -4 1821.09 95.754 1 4 -2 -4 1909.65 95.8552 1 4 -4 -2 1941.7 95.8372 1 -4 4 4 8823.06 421.401 1 4 -4 -4 8706.49 421.308 1 -4 4 -4 8468.54 421.083 1 1 0 5 51.3386 2.93207 1 -1 0 -5 50.6222 2.80172 1 1 0 -5 50.1041 2.74071 1 -1 0 5 52.0285 2.82759 1 3 0 -5 195.392 9.931 1 -3 0 5 202.861 9.99538 1 -5 3 0 205.59 9.85591 1 0 -1 -5 52.3119 2.81278 1 0 -1 5 49.3345 2.78831 1 0 1 5 51.0353 2.92012 1 0 1 -5 50.2916 2.71231 1 -5 2 1 423.4 20.2603 1 -2 1 5 436.06 20.3568 1 2 -1 5 427.011 20.3668 1 -2 -1 -5 438.586 20.5312 1 2 1 -5 424.719 20.3023 1 -2 1 -5 386.022 20.2992 1 2 -1 -5 384.537 20.3118 1 -2 -1 5 398.082 20.3227 1 -4 1 5 288.803 14.6139 1 1 -5 4 288.769 14.5007 1 -5 4 1 282.778 14.501 1 -4 -1 5 292.765 14.5915 1 4 -1 -5 299.455 14.5694 1 1 -5 -4 333.241 14.7607 1 -5 4 -1 291.573 14.4471 1 1 2 -5 439.992 20.3917 1 1 -2 5 417 20.4016 1 -1 2 5 434.504 20.479 1 -1 -2 -5 442.125 20.543 1 -1 2 -5 386.649 20.3539 1 2 -5 -1 434.537 20.3931 1 1 -2 -5 386.142 20.4051 1 -1 -2 5 392.154 20.3944 1 -3 2 5 1174.84 57.8949 1 2 -5 3 1168.8 57.7705 1 -5 3 2 1174.65 57.8218 1 -3 -2 5 1214.95 57.9078 1 3 -2 -5 1218.99 57.8814 1 -3 2 -5 1172.03 57.8682 1 2 -5 -3 1205.8 57.9169 1 5 -3 -2 1173.55 57.8013 1 3 -5 0 196.73 9.94779 1 0 -3 -5 200.937 10.1407 1 0 -3 5 204.51 10.0315 1 0 3 5 210.213 10.343 1 0 3 -5 203.561 9.99488 1 -5 2 3 1141.47 57.2944 1 2 -3 5 1200.7 57.3239 1 -2 3 5 1170.31 57.384 1 5 -2 -3 1166.58 57.2576 1 2 -3 -5 1218.54 57.3895 1 -2 -3 5 1181.57 57.325 1 -2 3 -5 1103.42 57.2453 1 3 -5 -2 1229.13 57.3156 1 -3 5 4 315.439 16.137 1 -4 3 5 348.715 16.1195 1 3 -5 4 343.709 15.9505 1 -5 4 3 341.577 16.0351 1 4 -3 -5 319.373 16.0331 1 -4 3 -5 320.845 15.9908 1 -5 4 -3 305.865 15.9004 1 5 -4 -3 322.158 15.9739 1 3 -5 -4 316.266 16.0503 1 -1 4 5 290.376 14.1983 1 -5 1 4 278.17 13.9718 1 1 -4 5 271.731 13.9289 1 -4 5 1 272.545 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542.173 26.8811 1 -1 -1 -6 520.129 26.8617 1 1 -1 6 541.452 26.8761 1 1 -1 -6 560.462 26.8674 1 -1 1 -6 563.571 26.8495 1 1 1 6 569.89 26.9763 1 -1 -1 6 545.8 26.8569 1 -3 1 6 139.975 6.97424 1 -6 3 1 142.558 6.77323 1 3 1 -6 141.009 6.8594 1 -3 1 -6 129.341 6.93904 1 3 -1 -6 137.87 6.90131 1 -3 -1 6 128.215 6.90171 1 -6 5 1 612.414 31.1393 1 -5 1 6 650.174 31.2801 1 1 -6 5 612.485 31.1411 1 5 -1 -6 651.272 31.2314 1 -6 5 -1 642.04 31.0908 1 -5 -1 6 663.695 31.2794 1 0 -2 -6 553.925 27.3312 1 0 -2 6 561.393 27.2835 1 0 2 -6 556.418 27.256 1 0 2 6 559.045 27.3876 1 -2 2 6 3479.53 177.454 1 2 2 -6 3751.99 177.524 1 -6 2 2 3940.84 177.596 1 2 -2 6 3712.06 177.525 1 2 -6 -2 3506.03 177.496 1 2 -2 -6 3480.97 177.404 1 -2 -2 6 3637.51 177.447 1 -2 2 -6 3681.09 177.466 1 2 -6 4 325.574 15.4181 1 -6 4 2 338.677 15.4758 1 -4 2 6 342.774 15.6453 1 -4 -2 6 285.598 15.5493 1 4 -2 -6 298.827 15.5379 1 -4 2 -6 299.392 15.5396 1 2 -6 -4 314.833 15.6332 1 1 3 -6 143.727 6.93482 1 1 -3 6 145.884 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69.8132 4.27653 1 6 -5 -11 68.871 4.30922 1 -11 8 5 4.64128 3.64209 1 -8 5 11 2.72146 4.20762 1 5 -11 8 4.96479 3.38887 1 5 -11 -8 2.9778 3.67522 1 -8 5 -11 3.35288 3.15858 1 8 -5 -11 5.1981 2.71222 1 5 -11 10 23.3807 4.29968 1 -10 5 11 25.4115 4.40571 1 5 -11 -10 30.6588 4.50254 1 -10 5 -11 22.1321 4.30234 1 10 -5 -11 26.3202 2.95703 1 1 -6 11 144.285 7.96815 1 -1 6 -11 146.117 7.57096 1 1 -6 -11 148.518 8.31337 1 6 -11 -1 146.129 7.5287 1 -3 6 11 144.061 8.64133 1 3 -6 -11 137.611 7.81008 1 6 -11 -3 138.712 7.4934 1 -3 -6 11 145.917 7.76013 1 -11 5 6 69.4785 4.74629 1 -5 6 11 64.6091 5.97103 1 -5 6 -11 68.6058 4.17854 1 5 -6 -11 71.3325 4.71215 1 -7 6 11 8.43948 4.28655 1 -11 7 6 8.4415 3.68633 1 6 -11 -7 11.2794 3.42962 1 7 -6 -11 9.81698 2.87343 1 -11 7 -6 8.92221 1.48401 1 -7 6 -11 15.0058 2.89229 1 -11 9 6 45.4231 5.07556 1 -9 6 11 41.6852 4.99106 1 -9 6 -11 37.6575 3.7481 1 6 -11 -9 42.6917 4.3239 1 9 -6 -11 36.319 3.59393 1 0 -7 11 142.943 7.5398 1 7 -11 0 134.861 6.89858 1 2 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28.325 4.19683 1 0 -9 13 54.3102 4.85085 1 2 -9 13 8.64959 4.32268 1 4 -9 13 57.5302 6.15687 1 9 -13 -4 55.5798 4.08453 1 -13 6 9 47.5943 5.41263 1 9 -13 -6 41.494 4.34453 1 1 -10 13 25.0505 4.05472 1 3 -10 13 60.7594 6.08148 1 5 -10 13 54.9533 6.72572 1 -13 5 10 44.9496 5.92004 1 2 -11 13 20.6761 4.80735 1 4 -11 13 48.539 6.24114 1 -13 4 11 35.7074 6.34757 1 0 0 14 7.14248 4.51822 1 0 0 -14 5.43906 2.95003 1 -2 0 14 135.719 8.17404 1 2 0 -14 130.397 7.35772 1 -2 0 -14 128.425 7.44841 1 2 0 14 124.519 8.44788 1 4 0 -14 69.5419 4.71256 1 -4 0 14 68.9616 5.78996 1 -4 0 -14 75.2458 5.62072 1 -6 0 14 58.8123 5.57679 1 6 0 -14 60.9449 4.17478 1 -14 8 0 25.9565 3.46264 1 -8 0 14 28.1366 4.64461 1 -10 0 14 45.8329 6.11548 1 -1 1 14 194.663 10.9749 1 1 1 -14 190.59 10.0874 1 -1 -1 -14 181.72 10.2031 1 1 -1 14 171.248 10.6513 1 -1 -1 14 194 10.7003 1 1 1 14 201.087 11.1965 1 1 -1 -14 194.938 10.1239 1 -1 1 -14 204.765 10.112 1 -3 1 14 111.133 7.68106 1 3 1 -14 118.898 6.60976 1 -3 -1 -14 120.313 7.33205 1 -3 -1 14 111.482 7.26796 1 3 -1 -14 123.989 6.80953 1 -3 1 -14 113.334 6.87516 1 -5 1 14 19.8323 4.31733 1 5 1 -14 18.9847 2.813 1 -5 -1 14 17.449 4.42735 1 5 -1 -14 15.9528 3.02845 1 -5 1 -14 13.9484 4.51586 1 -14 7 1 4.84224 3.28145 1 -14 9 1 91.9395 6.04706 1 -9 1 14 86.332 6.6175 1 -9 -1 14 81.0112 7.02724 1 0 -2 14 114.345 7.54163 1 0 2 -14 131.183 6.94413 1 0 -2 -14 126.72 7.15029 1 0 2 14 115.266 8.02099 1 -2 -2 -14 649.21 31.2394 1 -2 2 14 594.272 31.4557 1 2 2 -14 637.104 30.9958 1 -2 -2 14 612.839 31.2268 1 2 -2 -14 627.038 31.0574 1 -2 2 -14 649.612 31.0527 1 -4 2 14 62.2276 5.67664 1 4 2 -14 61.0593 4.3068 1 4 -2 -14 68.3099 4.58859 1 -4 -2 14 76.2758 5.43238 1 -8 2 14 51.7364 5.23221 1 -14 8 2 53.4649 4.35076 1 -8 -2 14 35.7809 5.40717 1 -14 8 -2 37.5896 3.36703 1 -10 2 14 219.757 12.1484 1 1 -3 14 102.713 7.27197 1 -1 3 14 103.946 7.93582 1 -1 -3 -14 119.118 7.15858 1 1 3 -14 120.733 6.36223 1 -1 -3 14 115.355 7.06386 1 1 -3 -14 111.432 6.73133 1 -1 3 -14 113.992 6.4582 1 -3 3 14 23.9488 5.3191 1 3 3 -14 25.6565 2.92255 1 3 -3 14 24.3148 5.1301 1 3 -3 -14 27.8998 3.69085 1 -3 -3 14 29.3826 4.40729 1 -5 3 14 19.968 5.1529 1 5 -3 -14 24.5719 3.36308 1 -5 3 -14 23.5095 3.79992 1 -5 -3 14 25.7027 4.40499 1 -14 7 3 19.3378 4.00283 1 -7 3 -14 18.2862 4.37222 1 -14 9 3 33.3355 4.89896 1 -9 3 14 29.7919 4.99159 1 9 -3 -14 29.3105 3.31985 1 0 4 -14 72.5623 4.55153 1 0 -4 -14 68.0771 5.44208 1 0 -4 14 61.382 5.37812 1 2 -4 14 60.2608 5.72046 1 -2 4 14 61.4672 6.58587 1 2 4 -14 65.2234 4.39334 1 -2 -4 14 69.4296 5.26452 1 2 -4 -14 70.5867 4.88188 1 -4 4 14 75.1045 6.96244 1 4 -4 14 91.4212 7.1763 1 4 -4 -14 83.9401 5.42743 1 -4 4 -14 85.7569 5.42844 1 -4 -4 14 86.7785 6.1061 1 -6 4 -14 20.3478 3.763 1 4 -14 8 17.0783 3.31984 1 -14 8 4 21.765 4.35023 1 -8 4 14 17.6747 5.04355 1 8 -4 -14 18.8933 3.29544 1 -8 4 -14 18.957 4.49412 1 1 5 -14 18.2075 2.5666 1 1 -5 14 19.1717 3.99984 1 -1 -5 14 10.1952 4.11384 1 -1 5 -14 14.2262 2.94383 1 1 -5 -14 15.7613 3.9722 1 -3 5 14 18.3012 6.00803 1 3 -5 14 16.3389 4.60662 1 3 -5 -14 22.1963 3.63713 1 -3 5 -14 21.775 3.10523 1 -3 -5 14 23.5176 4.2171 1 -5 -5 14 135.218 7.83244 1 5 -5 -14 120.415 7.25141 1 -5 5 -14 125.312 7.13871 1 -14 7 5 20.19 4.46081 1 -7 5 14 14.6079 5.04922 1 -7 5 -14 20.5461 3.8208 1 -14 9 5 10.2968 4.94481 1 -9 5 14 12.7374 4.91526 1 9 -5 -14 18.1998 3.43648 1 -9 5 -14 12.8965 4.46282 1 0 -6 14 51.4753 5.25378 1 6 -14 0 52.0666 4.01864 1 0 6 -14 63.6892 3.92727 1 4 -6 14 17.1521 5.21221 1 -4 6 -14 17.1081 3.05477 1 -4 -6 14 16.8631 4.32129 1 4 -6 -14 13.6982 3.65233 1 6 -14 -6 180.581 11.4493 1 -6 6 -14 208.36 10.4858 1 -8 6 14 17.5826 5.60431 1 -14 8 6 22.1396 4.92299 1 8 -6 -14 21.4268 3.32804 1 -8 6 -14 20.9795 3.93393 1 1 -7 14 50.8493 4.94761 1 -1 -7 14 52.5377 5.01978 1 7 -14 -1 50.0747 3.66635 1 3 -7 14 16.3923 5.11642 1 -3 -7 14 16.9164 4.35223 1 7 -14 -3 13.9931 3.53611 1 -3 7 -14 22.5137 2.83948 1 -5 7 14 11.3124 5.92482 1 -5 7 -14 20.5472 3.11548 1 7 -14 -5 20.151 4.31698 1 -7 7 14 41.93 6.87408 1 -14 7 7 47.4207 5.35271 1 7 -14 -7 42.7946 5.33971 1 -7 7 -14 40.7554 3.86892 1 7 -7 -14 43.7096 4.17096 1 0 -8 14 25.6028 4.44409 1 2 -8 14 50.4894 5.42384 1 8 -14 -2 45.6239 3.54597 1 -2 -8 14 46.1771 5.03232 1 4 -8 14 20.7117 5.62458 1 8 -14 -4 15.964 3.43201 1 -14 6 8 22.9229 5.30256 1 -6 8 14 21.1627 6.65301 1 -6 8 -14 21.45 3.07542 1 8 -14 -6 18.8632 4.05992 1 6 -8 -14 18.1574 3.80175 1 1 -9 14 75.9279 6.17063 1 -1 -9 14 84.8091 6.03881 1 3 -9 14 35.9415 5.68381 1 3 -9 -14 25.3644 5.1398 1 9 -14 -3 25.1675 2.95606 1 5 -9 14 14.6391 6.15198 1 0 -10 14 51.3997 5.40748 1 2 -10 14 221.935 12.3727 1 1 0 -15 19.7398 3.44256 1 -1 0 -15 17.4229 3.57868 1 -1 0 15 17.0981 5.03798 1 1 0 15 16.2458 5.39855 1 -5 0 -15 7.32364 6.11805 1 7 0 -15 22.9726 3.1734 1 -7 0 15 24.6468 4.95397 1 -9 0 15 35.497 5.54796 1 0 1 -15 18.1165 3.28582 1 0 -1 -15 19.0064 3.54377 1 0 -1 15 16.3683 4.99016 1 0 1 15 20.2441 5.39788 1 -2 -1 -15 31.8171 4.21412 1 -2 1 15 32.7975 5.64783 1 2 1 -15 33.1973 3.50636 1 2 -1 15 26.3842 5.64295 1 2 -1 -15 31.3207 3.67982 1 -2 1 -15 29.4233 3.85855 1 -2 -1 15 31.9516 4.79748 1 -4 -1 -15 26.8104 6.73032 1 4 1 -15 43.0338 3.62378 1 4 -1 -15 37.5363 3.74296 1 -4 1 -15 40.3307 4.58138 1 -6 1 15 35.9468 5.17291 1 6 -1 -15 39.8848 3.65535 1 -6 -1 15 38.5524 5.00074 1 -6 1 -15 21.2916 6.72853 1 -8 1 15 56.9544 5.87146 1 8 -1 -15 56.1512 4.19058 1 -8 -1 15 56.9668 5.79475 1 -1 2 15 26.3623 5.9045 1 -1 -2 -15 31.9581 4.39823 1 1 2 -15 32.5049 3.44595 1 -1 -2 15 25.4409 4.86283 1 -1 2 -15 33.6254 3.71123 1 1 -2 -15 32.7802 3.89616 1 -3 -2 -15 23.2827 6.41363 1 3 2 -15 33.783 3.49308 1 3 -2 15 29.4528 6.24599 1 -3 -2 15 31.7812 4.8825 1 -3 2 -15 38.0759 4.20662 1 3 -2 -15 38.8466 3.88179 1 -5 2 -15 27.7186 4.28423 1 -7 2 15 28.4066 5.07076 1 7 -2 -15 25.3362 3.42281 1 -7 -2 15 28.9495 5.00624 1 2 3 -15 32.4445 3.35707 1 -2 -3 -15 27.4987 5.68953 1 2 -3 15 24.6194 5.22271 1 -2 3 -15 37.4779 3.56898 1 2 -3 -15 34.484 4.13777 1 -2 -3 15 30.2446 4.76213 1 4 3 -15 12.296 2.79489 1 -4 3 -15 10.2718 3.61331 1 -6 3 15 70.716 6.486 1 -6 -3 15 77.6993 6.08306 1 -6 3 -15 75.4433 5.76338 1 6 -3 -15 74.982 5.04714 1 -8 3 15 22.1952 5.09413 1 -15 8 3 13.8978 4.38393 1 8 -3 -15 30.5601 3.21839 1 -1 -4 -15 40.2649 5.72427 1 1 4 -15 40.8485 3.57886 1 1 -4 15 39.6617 5.01578 1 -1 -4 15 35.3262 4.75614 1 1 -4 -15 38.0826 4.22242 1 3 -4 15 12.046 4.94036 1 3 4 -15 11.0086 2.68458 1 -3 4 -15 5.18717 3.13932 1 -3 -4 15 7.65595 4.38489 1 -5 4 15 78.2398 7.19545 1 -5 4 -15 77.2072 5.44256 1 5 -4 -15 87.8472 5.49886 1 -7 4 15 16.7772 5.37676 1 -7 4 -15 18.836 4.41648 1 7 -4 -15 10.0385 3.20865 1 0 -5 15 13.3699 4.29492 1 2 -5 15 19.6601 4.68185 1 2 5 -15 27.6052 2.94211 1 -2 -5 15 25.2371 4.62196 1 -2 5 -15 28.1578 3.43841 1 4 -5 15 83.0593 7.22872 1 4 -5 -15 78.9071 5.57901 1 -4 5 -15 83.591 5.43769 1 -6 5 15 5.96884 5.55829 1 6 -5 -15 7.37572 3.23628 1 -6 5 -15 8.28604 3.77654 1 1 -6 15 34.722 4.70878 1 6 -15 -1 25.9678 3.98921 1 -1 -6 15 37.6759 4.66644 1 -1 6 -15 40.4546 3.29226 1 3 -6 15 69.7921 6.4685 1 -3 6 15 64.8777 7.32789 1 -3 -6 15 74.8155 5.85813 1 3 -6 -15 70.7705 5.37713 1 -3 6 -15 76.9644 5.02574 1 -5 6 15 8.8166 5.91105 1 5 -6 -15 9.40075 3.59114 1 -5 6 -15 7.78681 3.45573 1 0 -7 15 22.5874 4.53161 1 7 -15 0 13.9181 2.15281 1 2 -7 15 27.148 5.22431 1 -2 7 -15 33.2644 3.18153 1 7 -15 -2 25.8228 3.5203 1 2 -7 -15 29.3762 4.85994 1 -2 -7 15 30.5971 4.67434 1 -4 7 15 15.8755 7.1569 1 4 -7 15 11.4308 6.28162 1 -4 7 -15 11.6571 3.11045 1 4 -7 -15 11.1822 3.91909 1 1 -8 15 47.0009 5.68919 1 -1 -8 15 53.4517 5.31738 1 3 -8 15 31.8969 6.11181 1 8 -15 -3 24.1333 3.40997 1 3 -8 -15 33.344 4.87888 1 0 -9 15 29.3222 4.89625 1 0 0 -16 267.93 13.7971 1 -2 0 -16 92.2546 6.14458 1 -4 0 16 213.122 13.5223 1 -4 0 -16 269.547 13.4932 1 4 0 -16 261.116 12.7899 1 -6 0 16 23.0927 5.46166 1 6 0 -16 20.9125 3.55179 1 1 1 -16 129.445 7.11085 1 1 -1 16 106.079 8.48183 1 -1 1 -16 128.089 7.13975 1 -3 1 16 20.4399 5.3812 1 -3 -1 -16 20.5296 4.97651 1 -3 -1 16 19.2475 4.95978 1 3 -1 -16 24.5175 3.49895 1 -3 1 -16 22.8631 4.2397 1 -5 1 16 19.8938 5.26612 1 5 1 -16 23.2304 3.19179 1 5 -1 -16 22.9712 3.51514 1 -5 -1 16 19.0309 5.31323 1 -5 1 -16 20.1685 5.31067 1 -7 1 16 28.8646 5.14382 1 -7 -1 16 35.1928 5.48552 1 7 -1 -16 36.1172 3.8092 1 0 2 -16 89.0475 5.428 1 0 -2 16 75.3817 6.79597 1 -2 2 16 2.08409 5.46398 1 2 -2 16 1.06013 5.41414 1 -2 2 -16 5.74795 3.4172 1 -4 2 16 21.5528 5.48422 1 4 2 -16 22.8994 3.12473 1 4 -2 -16 19.9418 3.67252 1 -4 2 -16 18.1624 4.08617 1 -4 -2 16 20.7438 5.11022 1 -6 2 16 32.021 5.38655 1 -6 2 -16 24.6225 5.13448 1 -6 -2 16 32.3594 5.39629 1 6 -2 -16 32.0536 3.63783 1 1 -3 16 19.0459 5.02743 1 -1 3 16 19.2177 6.20512 1 1 3 -16 21.9631 3.43508 1 -1 3 -16 21.8036 3.53251 1 1 -3 -16 21.3324 4.01527 1 3 -3 16 53.7521 6.42597 1 -3 3 16 58.6531 6.79436 1 -3 3 -16 63.4692 4.69362 1 3 -3 -16 59.2285 4.68564 1 -5 3 16 14.5421 5.68144 1 5 -3 -16 14.4148 3.25989 1 -5 -3 16 17.0868 4.98232 1 -5 3 -16 13.3248 3.82778 1 0 -4 16 212.75 12.1842 1 0 -4 -16 232.108 12.2816 1 2 -4 16 20.6815 5.02836 1 -2 4 16 21.3181 6.49359 1 -2 4 -16 18.4904 3.34352 1 2 -4 -16 21.6174 3.94705 1 -4 4 16 154.55 10.5422 1 -4 -4 16 163.183 9.76438 1 4 -4 -16 164.005 9.08237 1 -4 4 -16 170.263 9.12769 1 1 -5 16 24.1409 5.35397 1 1 -5 -16 23.7157 4.58489 1 -1 5 -16 22.8169 3.31345 1 -1 -5 16 20.3328 4.86097 1 -3 5 16 16.5901 6.75738 1 3 -5 16 13.6031 6.33358 1 -3 -5 16 12.2266 5.01025 1 -3 5 -16 15.2814 3.45871 1 3 -5 -16 11.1395 3.6115 1 -5 5 16 9.2702 5.85918 1 -5 5 -16 8.68802 3.66037 1 5 -5 -16 7.91655 3.45928 1 -5 -5 16 6.93848 4.9817 1 0 -6 16 12.0493 4.93241 1 0 6 -16 22.5769 3.12958 1 2 -6 16 34.3389 5.95977 1 2 -6 -16 29.5968 4.75897 1 -2 6 -16 31.6187 3.61802 1 1 -7 16 29.6671 5.54906 1 -1 0 17 3.30935 6.0002 1 1 0 -17 3.3213 3.59412 1 1 0 17 9.34741 6.4942 1 -1 0 -17 4.08156 3.8286 1 3 0 -17 48.7998 4.22876 1 -3 0 -17 46.8005 5.05686 1 -3 0 17 38.265 6.20437 1 0 -1 -17 4.48863 3.83253 1 0 1 17 9.84655 6.43593 1 0 1 -17 3.96181 3.6104 1 0 -1 17 7.42787 5.40032 1 -2 -1 -17 17.3333 4.53928 1 2 -1 17 7.92384 7.25222 1 -2 1 17 11.7341 6.11784 1 2 1 -17 18.9644 3.5415 1 -2 -1 17 17.2661 5.60429 1 2 -1 -17 21.6743 3.6841 1 4 1 -17 6.34466 3.13728 1 -4 1 17 2.68974 5.51457 1 4 -1 -17 7.93068 3.31476 1 -4 -1 17 7.44878 5.18429 1 -1 -2 -17 21.0789 4.51221 1 -1 2 17 5.53768 6.2407 1 1 2 -17 19.4664 3.42629 1 1 -2 17 9.41592 5.99153 1 1 -2 -17 18.9855 3.87014 1 -1 -2 17 12.1355 5.72385 1 -3 2 17 12.6734 5.90625 1 -3 -2 -17 11.3101 7.03121 1 3 2 -17 16.8531 3.24642 1 -3 -2 17 12.5776 5.05192 1 3 -2 -17 14.819 3.58125 1 0 -3 -17 45.697 4.88425 1 0 -3 17 36.5429 5.85626 1 -2 -3 -17 0.24012 6.47337 1 2 3 -17 16.1595 3.34516 1 -2 3 17 10.9533 6.26699 1 2 -3 -17 14.8996 3.74868 1 -1 -4 -17 0.9041 5.88299 1 1 -4 -17 7.36202 4.13948 1 -1 -4 17 7.14697 5.13306 1 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 N1 Co1 N1 109.93(15) 40_444 39_544 ? N1 Co1 N1 109.24(7) 39_544 . ? N1 Co1 N1 109.24(7) 40_444 . ? N1 Co1 N1 109.24(7) 40_444 2_545 ? N1 Co1 N1 109.24(7) 39_544 2_545 ? N1 Co1 N1 109.93(15) 2_545 . ? C2 N1 Co1 130.2(2) . . ? C2 N1 C3 104.5(3) . . ? C3 N1 Co1 125.3(2) . . ? N1 C2 N1 113.5(4) . 20_544 ? N1 C2 C1 123.24(18) 20_544 . ? N1 C2 C1 123.24(18) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C3 C3 108.75(18) . 20_544 ? N1 C3 H3 125.6 . . ? C3 C3 H3 125.6 20_544 . ? 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 Co1 N1 2.000(2) 40_444 ? Co1 N1 2.000(2) . ? Co1 N1 2.000(2) 39_544 ? Co1 N1 2.000(2) 2_545 ? N1 C2 1.346(3) . ? N1 C3 1.369(4) . ? C2 C1 1.513(6) . ? C1 H1A 1.0831 . ? C1 H1B 1.0831 . ? C1 H1C 1.0831 . ? C3 C3 1.371(6) 20_544 ? C3 H3 1.0770 . ? 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 Co1 N1 C2 N1 179.61(13) . . . 20_544 ? Co1 N1 C2 C1 0.5(6) . . . . ? Co1 N1 C3 C3 -179.14(16) . . . 20_544 ? C2 N1 C3 C3 -0.8(3) . . . 20_544 ? C3 N1 C2 N1 1.4(5) . . . 20_544 ? C3 N1 C2 C1 -177.7(4) . . . . ? 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 -0.007 -0.004 2607 618 ' ' loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 0 3 7 9.048