#------------------------------------------------------------------------------ #$Date: 2023-11-23 01:39:40 +0200 (Thu, 23 Nov 2023) $ #$Revision: 287746 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247773.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_7247773 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, 3.833[CH3OH]' _chemical_formula_sum 'C11.83 H25.33 Co N4 O3.83' _chemical_formula_weight 343.86 _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 17.1640(3) _cell_length_b 17.1640(3) _cell_length_c 17.1640(3) _cell_measurement_reflns_used 1657 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 23.1920 _cell_measurement_theta_min 1.6850 _cell_volume 5056.56(15) _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 0.952 _diffrn_measured_fraction_theta_max 0.942 _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 -31.60 35.00 0.10 0.10 0.00 0.00 0.00 -- 666 ; _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 -0.0307170000 _diffrn_orient_matrix_UB_12 -0.0271303000 _diffrn_orient_matrix_UB_13 -0.0045011000 _diffrn_orient_matrix_UB_21 0.0111135000 _diffrn_orient_matrix_UB_22 -0.0059939000 _diffrn_orient_matrix_UB_23 -0.0393922000 _diffrn_orient_matrix_UB_31 0.0252280000 _diffrn_orient_matrix_UB_32 -0.0306135000 _diffrn_orient_matrix_UB_33 0.0117727000 _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 0.0454 _diffrn_reflns_av_unetI/netI 0.0524 _diffrn_reflns_Laue_measured_fraction_full 0.952 _diffrn_reflns_Laue_measured_fraction_max 0.942 _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 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 1893 _diffrn_reflns_point_group_measured_fraction_full 0.891 _diffrn_reflns_point_group_measured_fraction_max 0.884 _diffrn_reflns_theta_full 23.199 _diffrn_reflns_theta_max 23.199 _diffrn_reflns_theta_min 1.678 _diffrn_source Synchrotron _diffrn_source_type 'AS beamline MX1' _exptl_absorpt_coefficient_mu 1.036 _exptl_absorpt_correction_T_max 0.7449 _exptl_absorpt_correction_T_min 0.5156 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1236 before and 0.0879 after correction. The Ratio of minimum to maximum transmission is 0.6922. 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 1.355 _exptl_crystal_description block _exptl_crystal_F_000 2183 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _platon_squeeze_details ; TITL zif67_p3_w1_70s_0056_a.res in I-43m CELL 17.1640 17.1640 17.1640 90.00 90.00 90.00 SPGR I-43m # Solvent Accessible Volume = 2589 # Electrons Found in S.A.V. = 836 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.255 0.755 0.245 ! 2.04 eA-3 C102 0.267 0.299 0.270 ! 1.71 eA-3 C103 0.239 1.000 0.000 ! 1.64 eA-3 C104 0.217 0.030 0.222 ! 1.51 eA-3 C105 0.015 0.017 0.187 ! 1.21 eA-3 C106 0.500 0.504 0.219 ! 1.19 eA-3 C107 0.532 0.237 0.463 ! 1.19 eA-3 C108 0.365 0.630 0.363 ! 1.17 eA-3 C109 0.018 0.811 0.188 ! 1.07 eA-3 Q110 0.837 0.404 0.404 ! 1.00 eA-3 Q111 0.702 0.075 0.075 ! 0.96 eA-3 Q112 0.045 0.686 0.047 ! 0.96 eA-3 C113 0.073 0.200 0.200 ! 0.95 eA-3 Q114 0.881 0.868 0.318 ! 0.92 eA-3 C115 0.424 0.424 0.424 ! 0.90 eA-3 C116 0.399 0.399 0.399 ! 0.89 eA-3 C117 0.558 0.544 0.300 ! 0.86 eA-3 C118 0.338 0.338 0.338 ! 0.84 eA-3 C119 0.063 0.059 0.313 ! 0.84 eA-3 C120 0.068 0.064 0.146 ! 0.81 eA-3 C121 0.880 0.876 0.021 ! 0.81 eA-3 Q122 0.286 0.222 0.222 ! 0.80 eA-3 C123 0.561 0.646 0.355 ! 0.79 eA-3 C124 0.151 0.042 0.156 ! 0.79 eA-3 C125 0.311 0.359 0.359 ! 0.78 eA-3 C126 0.811 0.859 0.859 ! 0.78 eA-3 Q127 0.683 0.344 0.220 ! 0.77 eA-3 C128 0.049 0.862 0.045 ! 0.77 eA-3 Q129 0.057 0.354 0.066 ! 0.75 eA-3 C130 0.234 0.189 0.189 ! 0.73 eA-3 C131 0.169 0.169 0.169 ! 0.72 eA-3 Q132 0.335 0.112 0.049 ! 0.72 eA-3 C133 0.879 0.083 0.215 ! 0.70 eA-3 C134 0.908 0.911 0.267 ! 0.70 eA-3 C135 0.846 0.998 0.155 ! 0.69 eA-3 Q136 0.314 0.834 0.166 ! 0.69 eA-3 C137 0.953 0.047 0.047 ! 0.68 eA-3 C138 0.265 0.152 0.049 ! 0.66 eA-3 C139 0.232 0.111 0.005 ! 0.64 eA-3 C140 0.566 0.521 0.479 ! 0.60 eA-3 C141 0.317 0.531 0.396 ! 0.59 eA-3 Q142 0.541 0.205 0.205 ! 0.59 eA-3 Q143 0.732 0.361 0.249 ! 0.58 eA-3 C144 0.672 0.407 0.407 ! 0.58 eA-3 Q145 0.359 0.565 0.212 ! 0.56 eA-3 C146 0.404 0.581 0.460 ! 0.51 eA-3 ; _refine_diff_density_max 0.381 _refine_diff_density_min -0.651 _refine_diff_density_rms 0.080 _refine_ls_abs_structure_details ; Flack x determined using 211 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.29(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.114 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 24 _refine_ls_number_reflns 632 _refine_ls_number_restraints 8 _refine_ls_restrained_S_all 1.114 _refine_ls_R_factor_all 0.0897 _refine_ls_R_factor_gt 0.0845 _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^)+(0.1819P)^2^+1.0813P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2227 _refine_ls_wR_factor_ref 0.2390 _reflns_Friedel_coverage 0.681 _reflns_Friedel_fraction_full 0.814 _reflns_Friedel_fraction_max 0.810 _reflns_number_gt 571 _reflns_number_total 632 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL zif67_p3_w1_70s_0056_a.res in I-43m zif67_p3_w1_70s_0056.res created by SHELXL-2018/3 at 13:43:12 on 02-Oct-2023 REM Old TITL zif67_p3_w1_70s_0056 in I-43m REM SHELXT solution in I-43m: R1 0.125, Rweak 0.096, Alpha 0.016 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.008 ( 0.027 ) from 274 Parsons' quotients REM Formula found by SHELXT: C8 N4 Co CELL 0.71073 17.164025 17.164025 17.164025 90 90 90 ZERR 12 0.000329 0.000329 0.000329 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 141.96 303.96 12 48 45.96 DFIX 1.35 0.01 C3 N1 DFIX 1.48 0.01 C2 C1 DFIX 2.169 0.01 C3 C2 DFIX 1.35 0.01 N1 C2 RIGU C2 C1 FLAT C3 N1 C2 C1 EADP N1 C3 C2 L.S. 10 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 0.181900 1.081300 FVAR 0.32960 CO1 3 0.000000 -0.500000 -0.250000 10.25000 0.08895 0.08895 = 0.09067 0.00000 0.00000 0.00000 N1 4 0.028584 -0.590543 -0.316484 11.00000 0.09049 0.11266 = 0.08777 0.00489 -0.00781 0.00471 C2 1 -0.010223 -0.621102 -0.378898 10.50000 0.09049 0.11266 = 0.08777 0.00489 -0.00781 0.00471 C1 1 -0.084779 -0.589771 -0.410229 10.50000 0.11584 0.14419 = 0.14419 -0.04077 -0.04282 0.04282 PART -1 AFIX 137 1.0831 H1A 2 -0.076915 -0.529386 -0.426785 10.50000 -1.50000 H1B 2 -0.129547 -0.593778 -0.365934 10.50000 -1.50000 H1C 2 -0.102123 -0.623351 -0.460765 10.50000 -1.50000 AFIX 0 PART 0 C3 1 0.093953 -0.635870 -0.308681 11.00000 0.09049 0.11266 = 0.08777 0.00489 -0.00781 0.00471 AFIX 43 1.0770 H3 2 0.138351 -0.628268 -0.264998 11.00000 -1.20000 AFIX 0 HKLF 4 REM zif67_p3_w1_70s_0056_a.res in I-43m REM wR2 = 0.2390, GooF = S = 1.114, Restrained GooF = 1.114 for all data REM R1 = 0.0845 for 571 Fo > 4sig(Fo) and 0.0897 for all 632 data REM 24 parameters refined using 8 restraints END WGHT 0.1818 1.0877 REM Highest difference peak 0.381, deepest hole -0.651, 1-sigma level 0.080 Q1 1 0.0000 -0.5000 -0.3493 10.50000 0.05 0.38 Q2 1 0.0655 -0.5649 -0.2447 11.00000 0.05 0.34 Q3 1 -0.0771 -0.6960 -0.5026 11.00000 0.05 0.32 Q4 1 -0.0159 -0.5173 -0.3463 11.00000 0.05 0.31 REM The information below was added by Olex2. REM REM R1 = 0.0845 for 571 Fo > 4sig(Fo) and 0.0897 for all 1893 data REM 24 parameters refined using n/a restraints REM Highest difference peak 0.38, deepest hole -0.65 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0897 REM R1_gt = 0.0845 REM wR_ref = 0.2390 REM GOOF = 1.114 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 1893 REM Reflections_gt = 571 REM Parameters = 24 REM Hole = -0.65 REM Peak = 0.38 REM Flack = 0.29(3) ; _cod_data_source_file d3ce00979c2.cif _cod_data_source_block zif67_p3_w1_70s_0056 _cod_original_cell_volume 5056.6(3) _cod_database_code 7247773 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C12 H20 N4 Co O2' _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 0.904 _shelx_estimated_absorpt_t_min 0.860 _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 1.35 with sigma of 0.01 C2-C1 1.48 with sigma of 0.01 C3-C2 2.169 with sigma of 0.01 N1-C2 1.35 with sigma of 0.01 3. Restrained planarity C3, N1, C2, C1 with sigma of 0.1 4. Uiso/Uaniso restraints and constraints Uanis(N1) = Uanis(C3) = Uanis(C2) 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 1 197.72 -0.72 0 0 2 -99.41 0.58 1 1 2 -81.11 5.65 0 2 2 9.84 -0.36 0 1 3 -20.23 -0.14 1 2 3 -4.34 -8.61 2 3 3 -0.06 19.11 0 3 3 17.13 -0.21 1 1 4 24.00 -41.80 2 2 4 28.38 -0.70 0 2 4 -33.10 0.94 3 3 4 22.02 -22.19 1 3 4 -8.52 12.64 4 4 4 36.65 -14.58 2 4 4 -15.42 4.50 0 4 4 46.32 -0.89 0 1 5 5.22 2.96 1 2 5 -17.18 -3.52 2 3 5 -5.95 11.35 0 3 5 -13.98 0.26 3 4 5 -0.74 8.60 1 4 5 24.05 4.71 4 5 5 9.59 5.97 2 5 5 4.19 -1.68 0 5 5 49.14 -0.31 0 0 6 -0.24 9.62 1 1 6 1.29 5.48 2 2 6 -7.10 4.09 0 2 6 -9.01 -0.85 3 3 6 -8.51 16.03 1 3 6 -8.25 -1.86 4 4 6 -6.19 15.62 2 4 6 5.23 0.77 0 4 6 3.00 0.71 5 5 6 0.32 0.46 3 5 6 -2.14 -9.93 1 5 6 4.11 -4.22 4 6 6 0.96 -9.34 2 6 6 -15.07 -10.13 0 6 6 -0.57 0.08 0 1 7 1.44 2.58 1 2 7 -0.09 -1.22 2 3 7 3.21 -3.87 3 4 7 0.92 4.13 1 4 7 -6.62 0.50 4 5 7 -2.13 2.68 2 5 7 -4.46 1.71 0 5 7 -4.62 -0.22 3 6 7 -7.09 9.68 1 6 7 -0.93 6.67 6 7 7 -6.49 14.53 4 7 7 -2.78 -1.65 2 7 7 1.65 15.51 0 7 7 10.73 -0.05 0 0 8 -16.42 -0.93 1 1 8 -1.09 0.91 2 2 8 4.30 -6.24 0 2 8 -1.60 -0.13 3 3 8 -0.49 -12.74 1 3 8 -1.84 4.64 4 4 8 3.46 -9.15 2 4 8 -1.93 4.60 0 4 8 0.83 -0.10 5 5 8 5.59 -8.45 3 5 8 -0.99 9.72 1 5 8 5.03 6.63 6 6 8 4.03 1.15 4 6 8 -4.93 6.71 2 6 8 7.38 12.25 0 6 8 3.85 -0.31 7 7 8 0.19 -6.12 5 7 8 -1.32 -3.01 3 7 8 -2.98 -3.18 1 7 8 5.63 11.98 8 8 8 2.50 -25.77 6 8 8 -4.87 -5.33 4 8 8 4.22 -15.22 2 8 8 -4.91 -5.99 0 8 8 6.78 -0.21 0 1 9 -1.52 -0.29 1 2 9 -2.58 2.11 2 3 9 -8.87 -8.64 0 3 9 2.91 -0.35 3 4 9 -1.04 -11.00 1 4 9 1.93 -0.33 4 5 9 1.47 1.57 0 5 9 6.23 0.05 5 6 9 0.52 -2.46 3 6 9 -1.86 5.18 1 6 9 4.04 2.86 6 7 9 0.93 -0.14 4 7 9 -5.47 -3.21 2 7 9 0.27 2.53 0 7 9 -7.65 -0.06 7 8 9 -0.26 -9.14 5 8 9 -1.67 2.01 3 8 9 2.46 -7.27 1 8 9 -2.38 5.51 8 9 9 -1.46 0.24 6 9 9 -6.74 4.01 4 9 9 6.52 17.29 2 9 9 -1.01 -8.57 0 0 10 3.91 0.74 1 1 10 -3.78 -4.16 0 2 10 -2.23 0.12 3 3 10 2.24 -0.65 4 4 10 1.90 15.12 2 4 10 2.59 -6.90 0 4 10 -2.07 -0.38 5 5 10 -1.31 1.96 3 5 10 0.46 7.68 1 5 10 1.41 -8.44 6 6 10 -2.32 -1.41 4 6 10 -1.99 0.92 2 6 10 1.81 4.37 0 6 10 -1.49 0.26 7 7 10 5.74 6.19 5 7 10 -2.64 -4.47 3 7 10 0.50 5.25 1 7 10 -4.41 8.90 8 8 10 5.87 1.64 6 8 10 1.14 5.64 4 8 10 -1.78 7.67 2 8 10 -1.08 2.77 0 8 10 -1.80 0.10 9 9 10 -7.13 -7.75 7 9 10 4.08 9.35 5 9 10 -2.96 12.95 3 9 10 -1.56 5.26 1 9 10 5.28 -3.56 10 10 10 -7.36 -4.06 8 10 10 3.82 0.21 6 10 10 -0.32 11.16 4 10 10 -0.77 6.22 2 10 10 -1.43 -6.87 0 1 11 -3.45 -0.42 1 2 11 0.66 -1.34 2 3 11 1.99 8.79 0 3 11 5.62 -0.30 3 4 11 4.10 10.58 1 4 11 2.02 0.49 4 5 11 -0.03 0.08 2 5 11 2.47 1.78 0 5 11 -2.27 0.11 5 6 11 0.25 -10.26 3 6 11 2.22 0.84 1 6 11 -0.33 1.12 6 7 11 0.67 0.25 4 7 11 4.30 -5.25 2 7 11 0.16 1.58 0 7 11 2.06 0.15 5 8 11 -0.20 -2.69 3 8 11 0.72 3.04 1 8 11 1.52 -0.28 7 8 11 7.79 2.98 8 9 11 3.73 -9.65 6 9 11 1.27 6.34 4 9 11 -2.99 -1.49 2 9 11 -0.95 -1.59 0 9 11 1.94 -0.27 9 10 11 2.17 3.88 7 10 11 1.40 -2.09 5 10 11 0.89 0.34 3 10 11 0.73 -4.84 1 10 11 -0.80 -1.62 10 11 11 -0.63 -9.88 8 11 11 1.79 6.90 6 11 11 -0.28 -1.96 4 11 11 4.24 -1.27 2 11 11 0.68 -2.12 1 1 12 -0.81 -2.26 2 2 12 0.97 -4.25 0 2 12 5.34 -0.23 3 3 12 -4.84 4.74 1 3 12 4.40 -6.42 4 4 12 -0.53 -8.35 2 4 12 0.38 -1.34 0 4 12 2.43 0.20 5 5 12 0.59 -5.65 3 5 12 2.76 -11.92 1 5 12 -0.44 1.96 6 6 12 -2.06 -1.48 4 6 12 2.90 -4.68 2 6 12 -1.17 -8.74 0 6 12 2.13 -0.18 7 7 12 -3.56 7.00 5 7 12 2.32 -3.40 3 7 12 0.56 0.81 1 7 12 2.90 -4.86 8 8 12 -0.54 -14.62 6 8 12 -1.12 4.01 4 8 12 3.00 1.36 2 8 12 1.07 -0.27 0 8 12 3.76 -0.15 9 9 12 2.34 1.73 7 9 12 -1.56 -12.40 5 9 12 -0.97 0.29 3 9 12 2.11 -0.46 1 9 12 -1.65 -0.67 10 10 12 -0.34 -2.09 8 10 12 -0.10 -1.79 6 10 12 -1.26 -5.90 4 10 12 0.84 -1.97 2 10 12 0.23 -1.70 0 10 12 -1.04 0.01 9 11 12 -1.43 -2.52 7 11 12 -1.01 1.43 3 11 12 3.53 -0.70 1 11 12 0.23 0.92 8 12 12 -3.54 5.52 6 12 12 1.66 0.11 4 12 12 -1.49 0.05 2 12 12 -1.89 0.94 0 1 13 2.80 0.19 1 2 13 -3.37 -1.17 2 3 13 -3.21 -3.52 0 3 13 -3.15 0.12 3 4 13 -0.51 -4.14 1 4 13 -1.68 -5.77 4 5 13 1.42 1.65 2 5 13 -1.71 -10.34 0 5 13 0.07 -0.05 5 6 13 -0.34 0.81 3 6 13 -1.82 -1.46 1 6 13 -0.09 -2.43 6 7 13 -6.07 4.53 4 7 13 -0.79 3.83 2 7 13 -1.07 0.71 0 7 13 1.28 -0.18 7 8 13 -4.10 -4.12 5 8 13 0.02 3.35 3 8 13 -0.20 4.48 1 8 13 -2.21 1.56 8 9 13 -0.54 -4.84 6 9 13 0.25 0.47 2 9 13 -0.93 -1.23 0 9 13 -4.70 0.41 4 9 13 -0.73 3.39 9 10 13 0.28 0.57 7 10 13 -0.67 -4.06 5 10 13 -0.26 1.80 3 10 13 0.86 0.06 1 10 13 -0.12 -0.74 8 11 13 -0.68 -0.41 6 11 13 1.14 -1.01 4 11 13 0.32 -0.80 2 11 13 0.56 1.76 7 12 13 2.11 -3.11 5 12 13 -2.08 0.92 3 12 13 0.90 -0.96 0 0 14 6.89 -0.14 1 1 14 1.58 -0.98 2 2 14 -7.63 3.47 0 2 14 2.82 0.06 3 3 14 1.94 0.92 1 3 14 -1.78 3.37 4 4 14 0.65 5.67 2 4 14 0.84 -2.37 0 4 14 -1.75 -0.07 3 5 14 -0.75 3.75 1 5 14 -3.19 -4.05 5 5 14 2.00 -0.62 6 6 14 -3.45 -0.14 0 6 14 -2.39 -0.11 2 6 14 -0.82 1.99 4 6 14 0.11 1.11 7 7 14 -6.77 -5.41 5 7 14 -0.37 -2.81 3 7 14 -0.84 1.95 1 7 14 0.98 1.99 8 8 14 -0.88 -4.53 6 8 14 -1.21 -0.73 4 8 14 0.36 -1.57 2 8 14 -1.93 -1.70 0 8 14 0.23 0.45 9 9 14 0.82 2.22 7 9 14 0.79 4.36 5 9 14 -0.99 3.12 3 9 14 -0.44 -1.62 1 9 14 -0.57 0.05 8 10 14 0.15 1.79 4 10 14 0.54 -1.19 2 10 14 3.00 1.73 0 10 14 -0.52 0.02 6 10 14 -0.72 6.93 5 11 14 1.98 1.86 3 11 14 0.55 -0.23 1 11 14 -0.74 -1.19 4 12 14 -2.68 -0.80 2 12 14 2.92 -0.39 0 1 15 1.96 -0.08 1 2 15 -0.65 -0.58 2 3 15 -0.12 0.81 0 3 15 5.28 0.03 3 4 15 0.32 -0.09 1 4 15 1.30 3.51 4 5 15 -0.37 -0.76 2 5 15 -0.53 1.12 0 5 15 -2.15 -0.03 5 6 15 1.03 0.15 3 6 15 1.31 2.91 1 6 15 -0.18 -0.99 6 7 15 -0.67 -0.07 4 7 15 0.38 -0.57 2 7 15 1.84 -1.15 0 7 15 1.36 -0.26 7 8 15 0.27 -3.54 5 8 15 -1.03 -1.43 3 8 15 -0.33 -2.00 1 8 15 0.35 -1.02 6 9 15 -2.12 4.11 4 9 15 1.01 -0.72 2 9 15 -1.20 -0.27 0 9 15 1.21 0.28 5 10 15 2.03 1.61 3 10 15 0.00 0.31 1 10 15 -0.97 -0.70 4 11 15 1.67 -2.16 2 11 15 -1.76 -0.19 1 1 16 2.18 3.45 2 2 16 1.17 -0.13 0 2 16 -1.56 -0.08 3 3 16 2.35 -0.97 1 3 16 1.92 0.22 4 4 16 0.07 2.94 2 4 16 -0.19 -1.99 0 4 16 4.86 -0.06 5 5 16 -1.44 1.05 3 5 16 1.18 -0.45 1 5 16 1.27 0.55 6 6 16 2.88 4.04 4 6 16 0.11 0.20 2 6 16 2.94 -0.04 0 6 16 2.37 -0.09 7 7 16 5.17 0.38 5 7 16 -0.41 0.49 3 7 16 0.88 1.01 1 7 16 -0.04 -0.69 6 8 16 0.96 -0.70 4 8 16 -1.49 0.30 2 8 16 -2.26 0.52 0 8 16 -1.60 -0.09 5 9 16 0.88 0.48 3 9 16 -1.22 2.07 1 9 16 1.20 0.24 2 10 16 2.58 -0.31 0 10 16 -4.16 0.43 0 1 17 6.12 0.04 1 2 17 -5.66 4.55 2 3 17 -1.88 -0.69 0 3 17 0.03 -0.20 3 4 17 1.20 1.04 1 4 17 0.89 -0.51 4 5 17 1.89 0.00 2 5 17 -1.19 0.15 0 5 17 3.26 -0.03 5 6 17 1.38 -1.99 1 6 17 1.95 -0.16 3 6 17 1.12 1.66 4 7 17 1.92 -0.77 2 7 17 -0.56 -0.43 0 7 17 4.43 0.21 3 8 17 2.97 -0.97 1 8 17 3.46 1.19 0 0 18 -3.40 -0.29 1 1 18 -7.36 4.00 0 2 18 0.07 -0.24 3 3 18 -1.42 -0.69 1 3 18 -3.10 0.14 4 4 18 0.01 -2.59 2 4 18 2.53 0.49 0 4 18 -3.66 0.25 3 5 18 -2.12 0.68 1 5 18 -1.90 1.45 0 6 18 5.32 0.03 0 1 19 1.52 -0.19 2 2 2 -107.33 30.42 0 0 4 95.06 -0.36 6 6 6 -6.76 2.81 0 3 7 -20.30 -0.14 5 6 7 0.33 -5.10 2 5 9 3.89 -3.88 0 9 9 14.72 0.16 2 2 10 -14.36 4.57 1 3 10 -5.69 4.05 0 10 10 7.52 0.10 0 11 11 2.99 -0.02 0 0 12 -10.84 -0.67 5 11 12 -1.29 0.41 11 11 12 -1.38 0.18 0 12 12 -0.73 0.01 10 12 12 0.50 -3.68 12 12 12 0.49 6.08 0 11 13 -0.70 0.19 10 11 13 -2.18 -0.89 1 12 13 -4.17 -2.22 9 12 13 0.70 2.62 11 12 13 -0.95 0.71 0 13 13 -5.40 -0.21 2 13 13 6.90 -0.58 4 13 13 -4.94 0.35 6 13 13 2.65 -2.65 8 13 13 -0.35 1.54 10 13 13 0.98 -2.58 12 13 13 1.53 0.21 10 10 14 1.49 0.19 7 11 14 -0.25 -3.85 9 11 14 0.61 2.80 11 11 14 -2.44 -0.71 0 12 14 -5.09 0.21 6 12 14 0.29 -1.30 8 12 14 0.64 0.74 10 12 14 -1.44 1.37 12 12 14 -0.42 0.12 1 13 14 4.39 -2.48 3 13 14 3.84 0.42 5 13 14 -3.70 3.21 7 13 14 -0.10 -1.25 9 13 14 1.06 -1.29 11 13 14 -1.31 0.15 0 14 14 4.67 -0.32 2 14 14 5.01 1.82 4 14 14 -0.29 -0.05 6 14 14 2.82 0.07 8 14 14 -3.49 -0.65 10 14 14 2.16 -2.81 8 9 15 -0.24 2.44 7 10 15 -1.33 1.81 9 10 15 0.82 1.19 0 11 15 -10.75 0.19 6 11 15 0.54 -0.21 8 11 15 -2.48 -1.37 10 11 15 1.16 0.18 1 12 15 -4.03 -1.33 3 12 15 -2.78 -0.81 5 12 15 -2.60 0.67 7 12 15 -0.87 0.18 9 12 15 -0.48 1.70 11 12 15 -1.77 1.05 0 13 15 4.83 -0.10 2 13 15 -0.61 2.04 4 13 15 -3.06 -1.70 6 13 15 -0.60 1.13 8 13 15 -1.27 1.94 10 13 15 1.09 0.03 1 14 15 -1.21 0.11 3 14 15 1.46 -1.86 5 14 15 -0.96 0.69 7 14 15 1.80 -2.19 9 14 15 -0.20 0.00 0 15 15 -5.43 0.00 2 15 15 -3.59 -1.33 4 15 15 0.37 -0.47 6 15 15 2.59 -2.36 0 0 16 14.42 0.23 8 8 16 0.26 0.01 7 9 16 1.04 -0.36 9 9 16 -0.78 1.04 4 10 16 3.78 0.32 6 10 16 2.76 -0.18 8 10 16 -0.43 -2.28 10 10 16 1.83 0.77 1 11 16 -7.07 -0.46 3 11 16 0.58 -0.51 5 11 16 3.26 -0.99 7 11 16 0.54 -0.98 9 11 16 -0.77 -1.42 11 11 16 -0.84 0.34 0 12 16 -4.65 -0.02 2 12 16 -6.44 2.80 4 12 16 -0.02 -0.92 6 12 16 -0.61 0.97 8 12 16 -2.04 1.47 10 12 16 1.21 -0.47 1 13 16 1.38 0.78 3 13 16 -2.36 1.46 5 13 16 -2.17 0.08 7 13 16 0.96 0.13 0 14 16 1.19 -0.10 2 14 16 -0.70 0.32 4 14 16 -1.00 -0.10 6 14 16 1.62 -1.91 1 15 16 -2.93 0.33 3 15 16 0.73 -1.00 6 7 17 1.25 -2.37 5 8 17 -0.93 -1.63 7 8 17 0.48 0.69 0 9 17 6.03 -0.14 2 9 17 9.02 3.42 4 9 17 1.76 -1.83 6 9 17 0.18 3.74 8 9 17 -2.69 -0.50 1 10 17 7.49 0.07 3 10 17 4.52 0.57 5 10 17 1.12 0.58 7 10 17 1.44 0.64 9 10 17 0.31 2.00 0 11 17 -0.33 0.13 2 11 17 1.30 -0.58 4 11 17 2.32 -0.34 6 11 17 -0.19 0.03 8 11 17 -0.34 0.78 1 12 17 0.00 -0.15 3 12 17 -0.03 1.71 5 12 17 -0.86 0.81 7 12 17 -0.18 1.20 0 13 17 4.15 -0.26 2 13 17 0.99 0.66 4 13 17 0.62 1.92 6 13 17 0.10 0.19 1 14 17 1.87 0.23 3 14 17 1.07 -0.01 2 2 18 -16.49 1.32 5 5 18 5.61 -2.63 2 6 18 -7.58 0.96 4 6 18 2.83 0.84 6 6 18 -2.19 -0.90 1 7 18 2.43 -2.13 3 7 18 1.30 0.60 5 7 18 -2.62 -0.01 7 7 18 0.81 -0.85 0 8 18 5.88 -0.05 2 8 18 6.45 -0.88 4 8 18 4.20 0.33 6 8 18 -2.61 0.08 8 8 18 -2.16 -0.66 1 9 18 6.05 0.32 3 9 18 6.37 1.57 5 9 18 -2.38 1.29 7 9 18 -1.87 -0.01 9 9 18 -0.98 3.21 0 10 18 2.04 -0.34 2 10 18 2.33 2.01 4 10 18 -2.26 -2.41 6 10 18 -2.85 1.77 8 10 18 0.16 1.17 1 11 18 1.28 -1.60 3 11 18 -2.54 -1.34 5 11 18 -3.30 -1.59 7 11 18 0.77 0.89 0 12 18 2.47 -0.22 2 12 18 0.14 -2.47 4 12 18 -0.31 1.34 1 13 18 1.45 -0.90 3 13 18 1.48 -0.10 1 2 19 -3.50 1.84 0 3 19 0.07 -0.39 2 3 19 1.16 -1.81 1 4 19 -0.69 -1.68 3 4 19 1.16 -2.01 0 5 19 -5.31 0.28 2 5 19 -1.73 -1.98 4 5 19 0.45 -0.87 1 6 19 -2.20 -0.86 3 6 19 -4.19 -0.52 5 6 19 -0.94 0.09 0 7 19 2.45 0.16 2 7 19 -2.90 -0.65 4 7 19 -1.08 0.71 6 7 19 -0.97 0.69 1 8 19 -0.61 -1.43 3 8 19 2.53 1.68 5 8 19 -2.26 0.39 7 8 19 3.47 -1.10 0 9 19 -4.57 -0.36 2 9 19 -2.18 0.40 4 9 19 0.01 1.76 6 9 19 -0.91 -1.92 1 10 19 -5.11 -1.43 3 10 19 -4.37 0.62 5 10 19 -2.50 -0.75 0 11 19 -2.37 -0.16 2 11 19 -2.69 -0.72 4 11 19 -2.53 -0.65 0 0 20 14.21 -0.01 1 1 20 3.87 3.54 0 2 20 -1.43 -0.13 2 2 20 5.41 1.58 1 3 20 1.27 -1.97 3 3 20 3.44 -0.66 0 4 20 -1.10 -0.12 2 4 20 0.42 -3.80 4 4 20 0.46 1.44 1 5 20 -1.89 -2.38 3 5 20 -0.39 -1.42 5 5 20 -0.33 0.20 0 6 20 -3.15 0.12 2 6 20 1.40 -0.65 4 6 20 -1.69 -1.86 6 6 20 -0.13 -0.59 1 7 20 -0.33 1.22 3 7 20 -1.09 -0.38 5 7 20 -1.14 -2.03 7 7 20 4.04 0.40 0 8 20 -0.46 0.11 2 8 20 -3.25 0.98 4 8 20 -0.49 -0.65 6 8 20 1.61 -1.11 1 9 20 -2.59 -1.06 3 9 20 -2.08 0.39 0 10 20 -2.34 -0.20 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 838 electrons were found in a volume of 2570\%A^3^ in 1 void per unit cell. This is consistent with the presence of 46[CH3OH] per Unit Cell which account for 828 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 3.976 _oxdiff_exptl_absorpt_empirical_full_min 0.614 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 0.0895(11) Uani 1 4 d S T P . . N1 N 0.0286(5) -0.5905(5) -0.3165(4) 0.0970(16) Uani 1 1 d D . . . . C2 C -0.0102(7) -0.6211(5) -0.3789(5) 0.0970(16) Uani 1 2 d DS T P . . C1 C -0.0848(10) -0.5898(10) -0.4102(10) 0.135(7) Uani 1 2 d DS T P . . H1A H -0.076915 -0.529386 -0.426785 0.202 Uiso 0.5 1 calc R U P A -1 H1B H -0.129547 -0.593778 -0.365934 0.202 Uiso 0.5 1 calc R U P A -1 H1C H -0.102123 -0.623351 -0.460765 0.202 Uiso 0.5 1 calc R U P A -1 C3 C 0.0940(5) -0.6359(6) -0.3087(6) 0.0970(16) Uani 1 1 d D . . . . H3 H 0.138351 -0.628268 -0.264998 0.116 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 0.0889(12) 0.0889(12) 0.0907(15) 0.000 0.000 0.000 N1 0.090(3) 0.113(4) 0.088(3) 0.005(3) -0.008(3) 0.005(3) C2 0.090(3) 0.113(4) 0.088(3) 0.005(3) -0.008(3) 0.005(3) C1 0.116(11) 0.144(9) 0.144(9) -0.041(14) -0.043(9) 0.043(9) C3 0.090(3) 0.113(4) 0.088(3) 0.005(3) -0.008(3) 0.005(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_ _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 2348.07 182.514 1 1 0 -1 2646.54 182.582 1 0 0 2 1666.03 122.499 1 0 0 -2 1685.65 122.499 1 1 -2 -1 2044.26 152.436 1 -1 1 -2 2118.49 152.436 1 -1 1 2 2060.96 152.474 1 1 -1 -2 2241.6 152.516 1 1 -1 2 1990.49 152.445 1 2 -1 -1 2219.84 152.456 1 -2 1 1 1927.23 152.426 1 0 -2 -2 1585.21 106.354 1 -2 0 2 1320.12 106.262 1 1 0 -3 1912.69 131.308 1 0 1 3 1794.28 131.337 1 0 -1 -3 1806.11 131.304 1 1 0 3 1741.71 131.329 1 0 -1 3 1893.71 131.277 1 -1 0 3 1709.56 131.273 1 -1 0 -3 1709.42 131.276 1 -1 2 3 282.75 18.8447 1 -3 1 2 283.495 18.8053 1 1 -3 -2 264.119 18.8623 1 1 -2 3 249.246 18.7249 1 2 -1 -3 239.248 18.8041 1 -2 3 1 255.484 18.716 1 -3 2 1 275.576 18.7136 1 3 -1 -2 264.569 18.8171 1 1 -2 -3 215.514 18.7692 1 2 1 -3 255.433 19.0095 1 -1 2 -3 220.683 18.7067 1 2 -3 -1 255.021 18.7058 1 -2 1 3 244.915 18.7697 1 -3 0 3 716.263 53.595 1 0 -3 -3 688.355 53.6886 1 -3 3 0 784.242 53.3879 1 2 -3 3 2350 177.379 1 -2 3 3 2410.47 177.509 1 -3 3 2 2529.33 177.464 1 2 -3 -3 2449.67 177.519 1 -3 2 3 2269.52 177.491 1 3 -3 -2 2471.29 177.452 1 -3 2 -3 2401.06 177.476 1 3 -2 -3 2537.51 177.513 1 -1 -1 4 736.083 57.7495 1 -1 -1 -4 777.808 57.833 1 1 1 -4 737.281 57.7913 1 1 -1 4 799.217 57.77 1 -1 1 4 815.934 57.8109 1 1 -1 -4 836.599 57.8517 1 -1 1 -4 810.83 57.7716 1 -2 0 4 19.9727 1.83003 1 -2 0 -4 24.9335 2.0082 1 0 -2 4 20.6015 1.7774 1 0 -2 -4 22.9122 1.97102 1 0 2 4 19.1561 1.86825 1 -2 -2 4 980.405 76.819 1 4 -2 -2 1055.46 76.7608 1 2 -2 -4 1096.04 76.7994 1 -4 2 2 945.942 76.6617 1 -2 2 4 1024.23 76.782 1 2 -4 -2 1126.04 76.7158 1 -2 2 -4 1101.12 76.6875 1 1 -4 -3 2431.98 180.562 1 -3 -1 4 2588.44 180.681 1 3 -1 -4 2440.48 180.522 1 -3 4 1 2403.29 180.349 1 -1 3 4 2533.61 180.566 1 -4 1 3 2675.81 180.565 1 1 -3 4 2437.62 180.376 1 1 -4 3 2336.14 180.426 1 4 -1 -3 2774.64 180.596 1 -4 3 1 2466 180.325 1 -1 -3 4 2221.05 180.529 1 1 -3 -4 2355.09 180.519 1 -3 1 4 2381.2 180.467 1 3 -4 -1 2496.88 180.323 1 -3 3 -4 1460.85 103.692 1 -4 3 3 1415.59 103.775 1 3 -3 -4 1346.38 103.816 1 -4 3 -3 1338.42 103.674 1 3 -4 -3 1371.28 103.765 1 -3 4 3 1476.05 103.846 1 4 -3 -3 1391.9 103.775 1 -3 3 4 1531.42 103.873 1 3 -3 4 1424.82 104.259 1 4 0 -4 5888.36 506.646 1 -4 4 0 7258.46 506.411 1 -4 0 4 7653.92 506.789 1 4 -4 -2 1427.82 110.199 1 2 -4 -4 1458.69 110.362 1 4 -2 -4 1343.18 110.304 1 2 -4 4 1586.37 110.217 1 -4 2 4 1592.4 110.399 1 -4 4 2 1629.55 110.269 1 4 -4 -4 8651.26 664.361 1 -4 4 -4 8630.82 664.15 1 -4 4 4 9999.99 664.5 1 -1 0 5 192.627 14.484 1 1 0 -5 214.638 14.5442 1 0 1 5 176.854 14.5128 1 0 -1 -5 187.682 14.4869 1 -1 0 -5 198.717 14.5043 1 0 -1 5 194.101 14.5049 1 1 0 5 194.563 14.5629 1 -2 -1 5 224.574 17.07 1 -1 -2 -5 267.981 17.2161 1 -2 1 -5 217.681 17.0224 1 2 1 -5 243.663 17.1335 1 -1 2 -5 220.471 17.0012 1 -2 -1 -5 217.164 17.0992 1 -1 -2 5 215.627 17.0217 1 2 -5 -1 225.314 16.9741 1 3 -5 0 249.765 17.569 1 0 -3 -5 248.414 17.9126 1 0 -3 5 237.053 17.7531 1 -3 0 5 219.904 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7.93044 1 6 0 -10 89.2104 8.3813 1 -6 -2 10 971.589 79.8256 1 -10 6 -2 996.233 79.3347 1 6 -2 -10 1205.82 80.0072 1 2 -6 10 990.822 79.6962 1 6 -10 -2 944.144 79.469 1 -10 6 2 1213.7 79.5247 1 -2 -6 10 1230.28 79.9224 1 -6 2 10 1159.13 79.8448 1 -2 6 -10 947.057 80.2256 1 2 -6 -10 1168.45 79.8423 1 -6 4 -10 68.3043 5.75415 1 -10 4 6 79.7093 6.04044 1 4 -6 -10 63.6928 5.86606 1 -10 6 4 72.6374 5.7199 1 6 -10 -4 69.4479 5.73306 1 6 -6 -10 426.679 31.6822 1 -6 6 10 421.186 31.768 1 -10 7 -1 107.683 7.91926 1 -7 -1 10 115.075 8.65917 1 -10 7 1 103.885 8.03916 1 -7 1 10 109.267 8.56969 1 -1 -7 10 107.006 8.48866 1 1 -7 -10 89.2753 8.50233 1 -10 3 7 95.5947 8.74844 1 -7 3 -10 114.037 8.63293 1 7 -3 -10 117.424 8.86202 1 3 -10 -7 119.941 8.99927 1 3 -7 -10 92.4303 8.71775 1 -7 3 10 105.375 8.72719 1 7 -10 -3 106.596 8.4209 1 -10 7 3 117.7 8.54543 1 3 -10 7 109.936 8.3881 1 7 -5 -10 99.9189 7.97428 1 -5 7 10 101.379 8.15566 1 -10 5 7 94.0802 7.85577 1 5 -10 -7 101.871 7.99382 1 -7 5 -10 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55.178 4.8078 1 -9 3 10 49.4056 4.73696 1 9 -10 -3 51.3919 4.48132 1 -10 9 3 50.7299 4.34215 1 5 -10 -9 52.6739 4.73509 1 -10 5 9 53.9752 4.83245 1 -9 5 10 50.284 4.71824 1 9 -10 -5 50.173 4.52773 1 5 -9 -10 54.6932 4.88146 1 9 -7 -10 32.4089 3.55158 1 7 -10 -9 33.8577 3.45685 1 10 -7 -9 36.2416 3.69569 1 9 -10 -7 36.6538 3.62181 1 -10 9 7 37.6099 3.57638 1 -9 7 10 39.8848 3.88203 1 7 -9 -10 30.4773 3.42802 1 9 -9 -10 26.1375 3.2631 1 9 -10 -9 20.2661 2.77426 1 -9 10 9 23.9727 3.07652 1 -9 9 10 23.0527 3.01227 1 -10 2 10 364.994 27.6846 1 4 -10 -10 69.8572 5.65933 1 -10 10 4 54.4135 5.00638 1 -10 4 10 57.8433 5.43476 1 -10 6 10 273.456 22.2373 1 -10 6 -10 268.653 21.7526 1 10 -10 -6 308.352 22.1391 1 6 -10 -10 289.646 22.2239 1 -10 10 6 314.18 22.1192 1 10 -10 -8 25.1622 2.99937 1 -10 8 10 26.0508 2.93506 1 8 -10 -10 23.9528 3.05095 1 -10 10 10 166.75 13.6567 1 10 -10 -10 168.774 13.4287 1 0 -1 11 303.395 22.4235 1 1 0 11 289.855 22.5692 1 1 0 -11 282.385 22.2147 1 -1 0 11 313.18 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16 0.59075 1.37681 1 2 -2 -16 1.63266 1.15484 1 -2 2 -16 2.24633 1.21301 1 2 -2 16 0.09517 1.79327 1 -1 3 16 2.71641 2.83017 1 -3 -1 16 4.04046 1.54134 1 1 3 -16 3.62983 1.78026 1 1 -3 16 2.12369 1.97465 1 -3 1 16 3.71745 1.46989 1 -1 3 -16 6.45531 1.55429 1 -3 -3 16 11.1723 2.09079 1 -3 3 16 8.99035 2.16496 1 4 0 -16 116.738 10.7753 1 0 -4 -16 136.149 10.7119 1 -4 0 -16 145.438 10.649 1 -2 4 16 3.8661 2.34668 1 -4 -2 16 4.55043 1.7461 1 2 -4 16 1.61423 1.91144 1 4 -2 -16 8.88292 1.59896 1 2 4 -16 2.36821 1.78721 1 4 2 -16 10.6491 3.33382 1 -2 4 -16 7.48074 1.72441 1 -4 2 16 5.89907 1.81766 1 -4 -4 16 30.0561 3.40533 1 -4 4 16 23.295 3.2007 1 1 -5 16 1.96277 1.7202 1 -1 -5 16 4.51726 1.75297 1 5 1 -16 10.918 3.52715 1 -5 1 16 4.22659 1.75642 1 -1 5 -16 4.28688 2.55663 1 5 -3 -16 4.51103 1.67573 1 -3 5 16 1.59672 2.25185 1 -5 -3 16 2.32474 1.51869 1 3 -5 16 0.24472 1.71933 1 -5 3 -16 5.00425 1.62012 1 -3 -5 16 1.73295 1.58629 1 -3 5 -16 2.5723 1.65033 1 -5 3 16 1.84643 1.62225 1 -5 5 -16 1.56946 1.4698 1 -5 -5 16 0.32381 1.50699 1 -5 5 16 0.9032 1.77679 1 5 -5 -16 2.8614 1.78746 1 0 -6 16 3.14382 1.90808 1 -6 0 16 3.75002 1.68844 1 0 6 -16 5.58348 4.07217 1 -6 -2 16 3.16749 1.7309 1 2 -6 16 1.86859 2.12576 1 -6 2 16 5.67017 1.69328 1 -2 6 -16 11.4096 3.85959 1 6 2 -16 6.8132 2.05245 1 -4 6 16 0.47445 5.11916 1 -6 -4 16 0.55141 1.65343 1 -6 4 -16 2.04198 1.56422 1 6 -4 -16 1.61606 1.44986 1 -4 -6 16 0.56996 1.69921 1 -6 4 16 0.44497 1.51942 1 -4 6 -16 0.32715 1.34876 1 4 -6 -16 1.56437 1.50116 1 -6 6 16 4.86668 2.06616 1 -7 -1 16 4.59816 1.72007 1 1 -7 16 2.50788 1.79743 1 -1 -7 16 5.36435 2.01474 1 -7 1 16 5.74843 1.77392 1 3 -7 16 0.45383 1.96714 1 -7 -3 16 3.83274 1.88958 1 -3 7 -16 3.6734 1.90422 1 -7 3 16 6.14125 2.03235 1 -3 -7 16 3.83185 1.97484 1 -7 5 -16 2.4239 1.47868 1 -5 7 16 0.14888 1.45429 1 7 -5 -16 2.6588 1.6848 1 -5 7 -16 0.75181 3.12738 1 5 -7 -16 2.07858 1.42044 1 -7 5 16 0.71894 1.67848 1 -7 7 -16 1.28115 1.86694 1 -7 7 16 0.11853 2.15655 1 7 -7 -16 1.35885 1.51478 1 -8 0 16 53.2449 5.39774 1 0 -8 16 59.4071 6.23631 1 2 -8 16 2.06039 1.91028 1 -8 -2 16 4.56309 1.99573 1 -2 -8 16 4.48688 2.20836 1 -4 8 -16 13.1954 2.53895 1 -8 4 16 18.7261 3.10875 1 8 -6 -16 4.06202 1.90257 1 -8 6 -16 1.62178 1.45516 1 -8 6 16 0.66869 2.36475 1 -6 8 -16 0.81183 1.52286 1 6 -8 -16 2.63085 1.49909 1 1 -9 16 2.22564 2.22383 1 -9 1 16 4.03438 1.86948 1 9 -3 -16 8.33679 4.03936 1 -9 3 16 2.40946 1.92888 1 3 -9 -16 5.02442 1.75583 1 -9 5 -16 4.68621 1.51682 1 -9 5 16 1.70503 1.67291 1 0 -10 16 0.10205 2.04784 1 2 -10 16 0.14595 1.90908 1 -10 2 16 0.52641 1.75534 1 -1 0 -17 0.55353 1.40739 1 0 -1 17 -0.0947 1.96856 1 1 0 17 -0.0365 1.36798 1 0 -1 -17 1.04462 1.35489 1 0 1 -17 1.18705 1.22523 1 1 0 -17 0.35736 1.33917 1 -1 0 17 0.03464 1.60028 1 0 1 17 0.00977 1.88649 1 2 -1 -17 7.31017 1.65672 1 1 2 -17 6.62814 2.13113 1 -1 -2 -17 8.17957 1.76851 1 2 1 -17 6.16796 1.81842 1 1 -2 -17 7.84403 1.77345 1 -2 -1 -17 7.28899 1.6092 1 0 -3 -17 21.6599 2.56887 1 -3 0 -17 26.7877 2.86448 1 3 0 -17 16.4058 2.64802 1 -2 3 17 0.41925 1.56653 1 2 3 -17 1.82806 3.62656 1 -3 -2 17 1.43419 1.4775 1 -2 -3 -17 3.68614 1.30635 1 -3 2 17 0.61812 1.89416 1 3 2 -17 3.43121 1.62506 1 -4 -1 17 0.34126 1.67641 1 -1 -4 -17 2.35514 1.31148 1 1 4 -17 1.96328 3.11572 1 4 -1 -17 3.04398 1.80525 1 1 -4 -17 3.45382 1.40235 1 -4 -1 -17 2.46699 1.26856 1 -4 1 17 0.66339 1.558 1 -1 -4 17 0.44464 1.59011 1 4 1 -17 3.71914 2.21272 1 -4 3 -17 0.79398 1.43453 1 3 4 -17 1.02843 3.89158 1 4 -3 -17 1.24468 1.28913 1 -4 -3 17 0.23094 1.8512 1 -3 4 17 0.39764 1.58146 1 -3 4 -17 1.14699 1.66776 1 -4 3 17 0.4691 1.8569 1 -3 -4 17 0.23612 1.4214 1 3 -4 -17 2.19253 1.23749 1 4 3 -17 1.92035 2.38252 1 -5 0 17 7.77647 1.93571 1 5 -2 -17 3.12417 1.53565 1 -5 -2 17 1.09907 1.79462 1 2 -5 -17 2.83868 1.33535 1 -2 -5 17 0.36863 1.61913 1 -5 2 17 0.8249 1.44955 1 -2 5 -17 0.39979 1.4425 1 5 2 -17 0.88667 2.83058 1 -4 5 17 1.69688 1.66108 1 -5 -4 17 1.83691 1.75976 1 -5 4 17 1.66465 1.55515 1 -4 -5 17 2.02513 1.75015 1 -4 5 -17 4.31533 1.85063 1 6 1 -17 21.7601 4.09815 1 6 -3 -17 11.4019 2.65043 1 -3 6 -17 6.7607 2.64062 1 6 -5 -17 2.57236 1.56085 1 -6 5 -17 2.20098 1.6428 1 -5 6 17 0.1716 2.06285 1 5 -6 -17 1.57581 1.49247 1 -5 6 -17 1.44869 2.15085 1 -6 5 17 0.1475 1.66621 1 -7 0 17 5.09441 2.12458 1 0 -7 17 1.14794 2.18485 1 7 -2 -17 4.84799 3.24231 1 -7 -2 17 0.43666 1.76044 1 2 -7 17 -0.2554 2.49537 1 2 -7 -17 3.89517 1.8576 1 -2 7 -17 1.21962 2.40731 1 -7 2 17 0.79472 1.50597 1 -2 -7 17 0.14518 1.87961 1 -7 4 -17 1.47872 1.60271 1 7 -4 -17 1.38531 1.46253 1 4 -7 -17 2.03575 1.72675 1 -4 7 -17 1.5038 2.70489 1 -7 4 17 0.08505 1.58539 1 -8 -1 17 1.32557 1.68286 1 -1 -8 17 0.76291 2.01852 1 -8 1 17 2.64621 1.738 1 3 -8 17 0.03149 2.05984 1 -8 3 17 0.80355 1.93694 1 0 0 18 0.05295 1.70711 1 0 0 -18 5.091 1.58385 1 1 -1 18 -0.1198 6.0837 1 -2 0 18 0.46032 2.59183 1 0 2 -18 5.27202 1.62852 1 2 0 -18 7.85028 1.87336 1 0 -2 -18 6.21736 1.60146 1 -2 0 -18 6.04773 1.63005 1 1 -3 18 0.04481 2.24702 1 -3 1 -18 6.19 1.86049 1 3 -1 -18 5.24056 1.58186 1 -3 -1 18 0.03919 1.48808 1 1 3 -18 2.3542 1.61631 1 3 1 -18 3.37017 2.85909 1 -1 3 -18 1.60545 1.60437 1 -3 1 18 0.35043 1.82752 1 -1 -3 18 0.15659 1.75419 1 3 3 -18 2.77612 1.63945 1 3 -3 -18 4.84104 1.75742 1 -3 -3 18 -0.0096 1.88872 1 -3 3 18 -0.1138 1.95394 1 -3 3 -18 3.78668 1.69702 1 0 4 -18 7.38713 2.5587 1 0 -4 18 0.74601 2.62541 1 -4 0 18 1.20653 1.57906 1 2 -4 18 0.00997 1.82028 1 2 4 -18 1.06436 1.992 1 4 -2 -18 2.31702 1.62563 1 -4 -2 18 0.78286 1.88156 1 -4 2 -18 3.55919 1.68597 1 4 2 -18 2.05445 2.39963 1 2 -4 -18 5.49591 1.72564 1 -4 2 18 0.13451 1.80925 1 -2 4 -18 4.20994 1.86886 1 -2 -4 18 -0.1288 1.88085 1 -4 4 18 -0.0576 1.84047 1 -4 4 -18 1.60816 1.68629 1 4 -4 -18 2.27081 1.4697 1 1 -5 18 -0.1729 1.81906 1 -5 1 -18 4.34095 1.58842 1 1 5 -18 0.96456 2.94228 1 -5 -1 18 0.23481 1.56804 1 5 -1 -18 3.40382 1.88327 1 -1 5 -18 2.65961 3.09974 1 -5 1 18 0.02347 1.56858 1 1 -5 -18 3.58703 1.53267 1 -1 -5 18 -0.0626 1.72966 1 5 1 -18 2.34533 2.23574 1 5 -3 -18 1.99612 1.57877 1 -5 -3 18 -0.0088 1.76899 1 3 -5 -18 2.52205 1.39206 1 -3 -5 18 0.05681 1.79907 1 -3 5 -18 2.5965 2.32123 1 -5 3 18 0.46318 1.94951 1 6 0 -18 0.45788 1.53861 1 0 -6 18 -0.0736 1.97748 1 0 6 -18 0.22325 1.54546 1 -6 0 18 0.00816 1.57443 1 -1 0 -19 0.43433 1.2557 1 -1 0 19 0.03068 1.96176 1 0 -1 19 -0.0275 1.68756 1 1 0 -19 0.07708 1.20634 1 0 1 -19 0.2779 1.31149 1 0 -1 -19 0.41609 1.24648 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 110.0(5) 40_444 39_544 ? N1 Co1 N1 109.2(2) 39_544 . ? N1 Co1 N1 109.2(2) 40_444 . ? N1 Co1 N1 109.2(2) 40_444 2_545 ? N1 Co1 N1 109.2(2) 39_544 2_545 ? N1 Co1 N1 110.0(5) 2_545 . ? C2 N1 Co1 129.0(5) . . ? C2 N1 C3 104.9(7) . . ? C3 N1 Co1 126.1(6) . . ? N1 C2 N1 111.4(9) 20_544 . ? N1 C2 C1 124.3(4) . . ? N1 C2 C1 124.3(4) 20_544 . ? 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 H3 125.3 . . ? C3 C3 N1 109.4(5) 20_544 . ? C3 C3 H3 125.3 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 1.989(8) 40_444 ? Co1 N1 1.989(8) . ? Co1 N1 1.989(8) 39_544 ? Co1 N1 1.989(8) 2_545 ? N1 C2 1.366(8) . ? N1 C3 1.372(9) . ? C2 C1 1.489(11) . ? C1 H1A 1.0831 . ? C1 H1B 1.0831 . ? C1 H1C 1.0831 . ? C3 C3 1.35(2) 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 179.8(4) . . . 20_544 ? Co1 N1 C2 C1 0(2) . . . . ? Co1 N1 C3 C3 -179.7(5) . . . 20_544 ? C2 N1 C3 C3 -0.1(9) . . . 20_544 ? C3 N1 C2 N1 0.2(16) . . . 20_544 ? C3 N1 C2 C1 -179.0(16) . . . . ? 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 2570 838 ' ' loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 2 2 2 4.113 0 0 4 4.750 0 3 7 9.072