#------------------------------------------------------------------------------ #$Date: 2024-01-06 09:58:57 +0200 (Sat, 06 Jan 2024) $ #$Revision: 288793 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247777.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_7247777 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_issue 47 _journal_name_full CrystEngComm _journal_page_first 6533 _journal_page_last 6538 _journal_paper_doi 10.1039/D3CE00979C _journal_volume 25 _journal_year 2023 _chemical_absolute_configuration ad _chemical_formula_moiety 'C8 H10 Co N4, 4.833[CH3OH]' _chemical_formula_sum 'C12.83 H29.33 Co N4 O4.83' _chemical_formula_weight 375.90 _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 16.8677(5) _cell_length_b 16.8677(5) _cell_length_c 16.8677(5) _cell_measurement_reflns_used 952 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 23.2230 _cell_measurement_theta_min 2.4140 _cell_volume 4799.2(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 0.963 _diffrn_measured_fraction_theta_max 0.960 _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 -0.0277149000 _diffrn_orient_matrix_UB_12 -0.0049529000 _diffrn_orient_matrix_UB_13 -0.0311297000 _diffrn_orient_matrix_UB_21 -0.0060577000 _diffrn_orient_matrix_UB_22 -0.0399511000 _diffrn_orient_matrix_UB_23 0.0117705000 _diffrn_orient_matrix_UB_31 -0.0310589000 _diffrn_orient_matrix_UB_32 0.0122620000 _diffrn_orient_matrix_UB_33 0.0256438000 _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 0.0232 _diffrn_reflns_av_unetI/netI 0.0340 _diffrn_reflns_Laue_measured_fraction_full 0.963 _diffrn_reflns_Laue_measured_fraction_max 0.960 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 2322 _diffrn_reflns_point_group_measured_fraction_full 0.920 _diffrn_reflns_point_group_measured_fraction_max 0.919 _diffrn_reflns_theta_full 23.213 _diffrn_reflns_theta_max 23.213 _diffrn_reflns_theta_min 1.707 _diffrn_source Synchrotron _diffrn_source_type 'AS beamline MX1' _exptl_absorpt_coefficient_mu 1.103 _exptl_absorpt_correction_T_max 0.7449 _exptl_absorpt_correction_T_min 0.6249 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0674 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.8389. 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 1.561 _exptl_crystal_description block _exptl_crystal_F_000 2399 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _platon_squeeze_details ; TITL zif67_p6_w1_70s_0063_a.res in I-43m CELL 16.8677 16.8677 16.8677 90.00 90.00 90.00 SPGR I-43m # Solvent Accessible Volume = 2427 # Electrons Found in S.A.V. = 1034 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 1.000 0.500 0.000 ! 5.77 eA-3 C102 1.000 0.438-0.001 ! 4.21 eA-3 C103 0.227 0.785 0.039 ! 4.16 eA-3 C104 0.733 0.267 0.267 ! 4.06 eA-3 C105 1.000 0.719 0.008 ! 2.88 eA-3 C106 0.515 0.287 0.287 ! 2.53 eA-3 C107 0.422 0.422 0.422 ! 2.45 eA-3 C108 0.610 0.390 0.389 ! 1.65 eA-3 C109 0.389 0.392 0.608 ! 1.63 eA-3 C110 0.127 0.877 0.124 ! 1.59 eA-3 C111 0.582 0.418 0.417 ! 1.50 eA-3 C112 0.627 0.705 0.624 ! 1.37 eA-3 C113 0.127 0.205 0.124 ! 1.37 eA-3 C114 0.173 0.157 0.175 ! 1.28 eA-3 C115 0.673 0.657 0.675 ! 1.28 eA-3 C116 0.401 0.667 0.399 ! 1.25 eA-3 C117 0.398 0.408 0.648 ! 1.25 eA-3 C118 0.641 0.647 0.687 ! 1.22 eA-3 C119 0.277 0.276 0.277 ! 1.05 eA-3 C120 0.159 0.111 0.152 ! 1.04 eA-3 C121 0.966 0.037 0.037 ! 0.88 eA-3 C122 1.000 0.844-0.004 ! 0.86 eA-3 C123 0.016 0.060 0.060 ! 0.71 eA-3 C124 0.033 0.096 0.029 ! 0.58 eA-3 Q125 0.249 0.249 0.139 ! 0.57 eA-3 ; _refine_diff_density_max 0.174 _refine_diff_density_min -0.223 _refine_diff_density_rms 0.037 _refine_ls_abs_structure_details ; Flack x determined using 250 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.127(19) _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 23 _refine_ls_number_reflns 623 _refine_ls_number_restraints 8 _refine_ls_restrained_S_all 1.125 _refine_ls_R_factor_all 0.0280 _refine_ls_R_factor_gt 0.0278 _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^)+(0.0378P)^2^+3.8957P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0782 _refine_ls_wR_factor_ref 0.0783 _reflns_Friedel_coverage 0.712 _reflns_Friedel_fraction_full 0.866 _reflns_Friedel_fraction_max 0.866 _reflns_number_gt 616 _reflns_number_total 623 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL zif67_p6_w1_70s_0063_a.res in I-43m zif67_p6_w1_70s_0063.res created by SHELXL-2018/3 at 13:45:38 on 02-Oct-2023 REM Old TITL ZIF67_P6_W1_70S_0063 in I-43m REM SHELXT solution in I-43m: R1 0.122, Rweak 0.063, Alpha 0.038 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.036 ( 0.023 ) from 218 Parsons' quotients REM Formula found by SHELXT: C15 N62 O24 Co6 CELL 0.71073 16.867659 16.867659 16.867659 90 90 90 ZERR 12 0.000469 0.000469 0.000469 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 153.96 351.96 12 48 57.96 DFIX 1.35 0.01 C3 N1 DFIX 1.48 0.01 C2 C1 DFIX 2.169 0.01 C3 C2 EADP C2 N1 C3 DFIX 1.35 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 0.037800 3.895700 FVAR 0.17044 CO1 3 0.000000 -0.500000 -0.250000 10.25000 0.03652 0.03652 = 0.03685 0.00000 0.00000 0.00000 N1 4 0.036618 -0.587521 -0.318795 11.00000 0.03878 0.04262 = 0.03729 -0.00128 -0.00226 0.00464 C2 1 -0.007615 -0.635231 -0.364769 10.50000 0.03878 0.04262 = 0.03729 -0.00128 -0.00226 0.00464 C1 1 -0.096695 -0.634499 -0.365501 10.50000 0.05319 0.04486 = 0.04486 -0.00796 0.00361 -0.00361 PART -1 AFIX 33 1.0830 H1A 2 -0.118113 -0.678237 -0.407340 10.50000 -1.50000 H1B 2 -0.118695 -0.648445 -0.306817 10.50000 -1.50000 H1C 2 -0.117476 -0.576287 -0.382874 10.50000 -1.50000 AFIX 0 PART 0 C3 1 0.114314 -0.602434 -0.339135 11.00000 0.03878 0.04262 = 0.03729 -0.00128 -0.00226 0.00464 AFIX 43 1.0770 H3 2 0.165830 -0.574023 -0.314321 11.00000 -1.20000 AFIX 0 HKLF 4 REM zif67_p6_w1_70s_0063_a.res in I-43m REM wR2 = 0.0783, GooF = S = 1.114, Restrained GooF = 1.125 for all data REM R1 = 0.0278 for 616 Fo > 4sig(Fo) and 0.0280 for all 623 data REM 23 parameters refined using 8 restraints END WGHT 0.0379 3.8830 REM Highest difference peak 0.174, deepest hole -0.223, 1-sigma level 0.037 Q1 1 0.0440 -0.5688 -0.3137 11.00000 0.05 0.17 Q2 1 -0.0473 -0.6927 -0.4310 11.00000 0.05 0.17 Q3 1 -0.0398 -0.5793 -0.4207 10.50000 0.05 0.16 Q4 1 0.0013 -0.6489 -0.3511 10.50000 0.05 0.15 REM The information below was added by Olex2. REM REM R1 = 0.0278 for 616 Fo > 4sig(Fo) and 0.0280 for all 2322 data REM 23 parameters refined using n/a restraints REM Highest difference peak 0.17, deepest hole -0.22 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0280 REM R1_gt = 0.0278 REM wR_ref = 0.0783 REM GOOF = 1.114 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 2322 REM Reflections_gt = 616 REM Parameters = 23 REM Hole = -0.22 REM Peak = 0.17 REM Flack = 0.127(19) ; _cod_data_source_file d3ce00979c2.cif _cod_data_source_block zif67_p6_w1_70s_0063 _cod_depositor_comments 'Adding full bibliography for 7247762--7247779.cif.' _cod_original_cell_volume 4799.2(4) _cod_database_code 7247777 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C12 H25 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 0.898 _shelx_estimated_absorpt_t_min 0.852 _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(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 Me refined with riding coordinates: C1(H1A,H1B,H1C) 7.b Aromatic/amide H refined with riding coordinates: C3(H3) ; _shelx_fab_file ; 0 1 1 220.12 -1.38 0 0 2 -22.19 1.21 1 1 2 -93.94 14.05 2 2 2 75.20 -30.13 0 2 2 65.76 -2.17 0 1 3 -49.46 2.36 1 2 3 -7.61 -9.69 2 3 3 30.93 -9.56 0 3 3 64.52 0.72 1 1 4 -16.18 55.12 2 2 4 -0.47 17.09 0 2 4 9.91 2.51 3 3 4 -41.92 33.31 1 3 4 -3.98 -18.81 4 4 4 56.95 4.17 2 4 4 -4.01 -11.62 0 4 4 194.56 6.45 0 1 5 52.66 -0.77 2 3 5 -52.01 -1.39 0 3 5 38.03 15.20 3 4 5 0.43 -7.16 1 4 5 35.44 16.19 4 5 5 21.80 -2.30 2 5 5 8.99 24.11 0 5 5 76.11 1.11 0 0 6 -48.88 0.07 1 1 6 -85.79 20.23 2 2 6 -20.12 -3.36 0 2 6 24.07 2.38 3 3 6 -13.53 -21.27 1 3 6 -32.99 12.59 4 4 6 -3.64 -18.05 2 4 6 11.43 -0.52 0 4 6 -1.47 2.49 5 5 6 -9.31 13.99 3 5 6 -16.05 5.28 1 5 6 -25.07 26.62 4 6 6 1.40 2.81 2 6 6 -5.00 2.39 0 6 6 29.40 0.29 6 6 6 -11.04 -4.69 0 1 7 -38.59 1.40 1 2 7 17.09 -4.98 2 3 7 31.17 -4.93 0 3 7 27.08 -0.53 3 4 7 11.31 1.51 1 4 7 -16.20 4.48 4 5 7 -6.35 -1.22 2 5 7 12.52 -1.88 0 5 7 -4.45 3.10 5 6 7 -0.71 0.87 3 6 7 4.82 0.05 1 6 7 9.53 -2.80 6 7 7 -4.52 -1.89 4 7 7 22.09 10.73 2 7 7 21.60 -11.03 0 7 7 54.94 -2.90 0 0 8 27.81 0.50 1 1 8 -28.96 6.33 2 2 8 8.13 -1.71 0 2 8 14.23 0.55 3 3 8 -13.79 16.78 1 3 8 -16.75 -0.92 4 4 8 7.10 -10.42 2 4 8 8.93 0.30 0 4 8 18.31 0.44 5 5 8 -12.79 1.40 3 5 8 0.38 -9.18 1 5 8 -9.52 6.02 6 6 8 -3.36 -3.08 4 6 8 -3.14 -0.64 2 6 8 11.03 -14.90 0 6 8 3.83 -0.08 7 7 8 1.11 3.35 5 7 8 -2.49 10.08 3 7 8 -1.81 10.31 1 7 8 -2.00 -5.60 8 8 8 -1.31 4.24 6 8 8 0.17 4.62 4 8 8 -1.62 10.46 2 8 8 4.85 3.35 0 8 8 8.40 0.34 0 1 9 19.22 -0.13 1 2 9 -17.57 -0.21 2 3 9 -20.02 6.31 0 3 9 -1.24 2.53 3 4 9 -1.10 -13.72 1 4 9 -1.20 16.41 4 5 9 4.29 -7.81 2 5 9 8.97 -5.65 0 5 9 16.59 0.19 5 6 9 -4.83 6.56 3 6 9 -8.17 -3.69 1 6 9 -10.64 -2.96 6 7 9 3.45 -2.85 4 7 9 -8.13 1.91 2 7 9 5.03 -4.83 0 7 9 -6.34 2.21 7 8 9 1.03 0.69 5 8 9 -4.26 1.83 3 8 9 -4.15 -0.02 1 8 9 -5.04 12.65 8 9 9 -3.66 -1.77 6 9 9 4.06 0.55 4 9 9 1.92 -4.46 2 9 9 10.39 2.62 0 0 10 14.21 0.56 1 1 10 -7.73 -14.28 2 2 10 6.98 -5.99 0 2 10 20.16 0.18 3 3 10 -8.50 -14.66 1 3 10 -17.05 16.85 4 4 10 4.18 -13.64 2 4 10 6.76 0.98 0 4 10 -6.15 0.03 5 5 10 -1.03 2.72 3 5 10 -6.21 4.01 1 5 10 -9.52 -0.72 6 6 10 0.64 0.69 4 6 10 4.29 2.23 2 6 10 0.14 -5.65 0 6 10 17.73 3.87 7 7 10 -3.10 -7.31 5 7 10 0.93 2.55 3 7 10 -7.48 -4.38 1 7 10 -1.27 7.56 6 8 10 4.55 -5.55 4 8 10 -2.28 -4.97 2 8 10 4.94 0.31 0 8 10 -0.24 0.07 9 9 10 -2.07 -0.54 7 9 10 3.98 1.75 5 9 10 0.08 -3.65 3 9 10 -1.33 3.50 1 9 10 -1.96 -1.86 10 10 10 0.92 -1.23 8 10 10 2.67 -0.14 6 10 10 0.14 1.31 4 10 10 8.17 -0.64 2 10 10 2.79 -2.12 0 1 11 -7.51 0.54 1 2 11 19.75 -6.78 2 3 11 13.49 -1.52 0 3 11 7.55 -0.53 3 4 11 3.17 1.76 1 4 11 -14.73 1.13 4 5 11 -4.74 2.20 2 5 11 1.52 -4.07 0 5 11 -11.38 0.65 5 6 11 3.65 -1.89 3 6 11 -3.54 3.78 1 6 11 3.26 -3.86 6 7 11 -4.49 -1.60 4 7 11 9.56 1.60 2 7 11 0.59 -0.97 0 7 11 24.35 0.70 7 8 11 0.87 -1.15 5 8 11 -0.58 0.33 3 8 11 -6.86 3.80 1 8 11 -6.44 -0.03 8 9 11 1.40 1.16 6 9 11 2.07 -2.43 4 9 11 -1.24 -1.10 2 9 11 -0.33 -3.18 0 9 11 -4.00 -0.13 9 10 11 0.67 -0.10 7 10 11 -4.28 0.34 5 10 11 -1.00 -1.93 3 10 11 1.03 0.77 1 10 11 -0.78 -3.33 4 11 11 6.13 -0.27 2 11 11 -2.05 -0.38 6 11 11 -11.86 -1.36 8 11 11 0.37 -0.42 10 11 11 -3.95 -1.80 0 0 12 -4.59 -0.17 1 1 12 -9.55 -2.39 2 2 12 15.59 -9.74 0 2 12 12.72 0.09 3 3 12 -5.74 11.71 1 3 12 -3.01 -8.86 4 4 12 2.78 5.36 2 4 12 4.45 -0.45 0 4 12 3.87 0.08 5 5 12 -6.07 2.62 3 5 12 -3.79 -2.93 1 5 12 -11.58 1.37 6 6 12 7.31 -6.35 4 6 12 3.48 1.76 2 6 12 6.32 -4.93 0 6 12 0.79 0.17 7 7 12 1.85 4.88 5 7 12 3.82 -0.55 3 7 12 -1.59 9.30 1 7 12 -0.86 -3.75 8 8 12 7.39 0.21 6 8 12 2.29 4.97 4 8 12 3.90 4.89 2 8 12 1.97 2.11 0 8 12 6.72 0.31 9 9 12 -0.68 0.13 7 9 12 3.42 0.39 5 9 12 -0.87 3.09 3 9 12 0.38 -1.37 1 9 12 -4.31 0.15 10 10 12 2.21 1.51 8 10 12 1.52 0.22 6 10 12 1.06 -2.18 4 10 12 4.41 -0.63 2 10 12 1.96 -2.96 0 10 12 2.42 -0.10 9 11 12 3.33 2.32 7 11 12 -1.81 0.91 5 11 12 -0.97 0.20 3 11 12 -4.65 3.83 1 11 12 1.26 -0.33 6 12 12 1.05 -0.42 4 12 12 -2.70 3.78 2 12 12 0.50 4.59 0 1 13 7.34 -0.41 1 2 13 -8.75 -4.54 2 3 13 -9.42 -4.59 0 3 13 -3.07 0.03 3 4 13 -5.78 -2.49 1 4 13 0.89 1.80 4 5 13 -0.06 1.79 2 5 13 -1.49 -0.55 0 5 13 4.92 -0.23 5 6 13 -2.49 -1.63 3 6 13 -3.20 -0.52 1 6 13 -12.00 3.40 6 7 13 5.19 -0.62 4 7 13 -4.25 -0.16 2 7 13 2.06 0.53 0 7 13 -11.94 0.12 7 8 13 0.90 0.72 5 8 13 -3.72 4.08 3 8 13 -1.02 -1.08 1 8 13 -3.04 2.63 8 9 13 -3.38 -1.72 6 9 13 -1.35 1.87 4 9 13 -0.32 0.72 2 9 13 3.70 -1.14 0 9 13 3.71 0.06 9 10 13 -4.30 -0.10 7 10 13 1.84 0.56 5 10 13 -1.66 0.38 3 10 13 -2.48 1.30 1 10 13 -4.67 -0.79 6 11 13 1.09 -1.41 4 11 13 -3.89 2.41 2 11 13 -2.89 1.96 5 12 13 0.02 1.65 3 12 13 -2.89 1.73 0 0 14 23.34 -0.34 1 1 14 1.71 2.12 2 2 14 5.67 1.45 0 2 14 7.65 -0.01 3 3 14 -4.03 -16.23 1 3 14 -5.34 6.36 2 4 14 5.54 -2.78 0 4 14 12.13 -0.26 3 5 14 -1.39 4.70 1 5 14 0.41 2.14 5 5 14 2.32 -0.67 6 6 14 5.00 -2.31 2 6 14 3.93 5.52 0 6 14 3.09 0.49 4 6 14 4.49 0.95 7 7 14 4.55 -3.82 5 7 14 -1.36 0.54 3 7 14 1.63 -7.86 1 7 14 -5.61 7.27 8 8 14 -1.39 -3.23 6 8 14 3.66 -0.01 4 8 14 1.75 -4.35 2 8 14 6.81 -2.23 0 8 14 0.65 -0.28 7 9 14 1.05 -0.07 5 9 14 -0.23 -0.09 3 9 14 0.59 0.51 1 9 14 1.25 -0.81 6 10 14 3.61 -0.60 4 10 14 1.51 1.20 2 10 14 1.37 2.87 0 10 14 3.67 0.20 5 11 14 -1.45 -0.24 3 11 14 2.59 1.71 1 11 14 -0.81 -0.46 2 12 14 4.38 -2.08 0 1 15 -9.47 0.04 1 2 15 1.70 5.13 2 3 15 0.97 -0.30 0 3 15 -0.15 0.26 3 4 15 -1.83 -5.31 1 4 15 -6.77 2.83 4 5 15 -0.64 4.81 2 5 15 -2.10 1.98 0 5 15 -4.15 -0.49 5 6 15 -0.43 -2.76 3 6 15 -1.02 4.74 1 6 15 -0.68 -0.05 6 7 15 -2.30 -0.34 4 7 15 2.97 -3.25 2 7 15 -0.03 -0.06 0 7 15 6.37 0.03 7 8 15 -2.61 0.10 5 8 15 -1.62 1.46 3 8 15 -2.18 -5.41 1 8 15 -4.01 1.40 6 9 15 -2.05 2.56 4 9 15 -1.01 -0.93 2 9 15 -2.90 1.83 0 9 15 -1.07 0.13 5 10 15 -2.27 -1.03 3 10 15 -1.06 2.80 1 10 15 -1.52 -1.02 2 11 15 1.49 -1.18 1 1 16 -8.62 0.90 2 2 16 4.54 1.76 0 2 16 4.71 -0.11 3 3 16 -3.16 2.65 1 3 16 -2.70 0.19 4 4 16 1.50 7.58 2 4 16 2.34 1.31 0 4 16 -0.37 0.13 5 5 16 -1.16 2.14 3 5 16 -1.54 1.95 1 5 16 -5.31 -1.13 6 6 16 3.03 -3.20 4 6 16 4.18 0.29 2 6 16 4.37 -1.56 0 6 16 5.25 -0.07 5 7 16 1.33 -1.58 3 7 16 -0.05 0.03 1 7 16 2.89 -3.23 4 8 16 3.33 1.66 2 8 16 -2.78 1.15 0 8 16 8.42 -0.01 3 9 16 -2.18 -0.74 1 9 16 -1.27 2.51 0 1 17 1.83 0.04 1 2 17 -3.76 2.27 2 3 17 -1.90 -0.75 0 3 17 -0.29 -0.22 3 4 17 0.57 3.62 1 4 17 0.52 -1.74 4 5 17 1.12 1.76 2 5 17 0.59 -0.86 0 5 17 1.66 0.10 5 6 17 -1.38 -1.70 3 6 17 0.29 -5.03 1 6 17 -3.88 -1.94 2 7 17 -1.03 -2.61 0 7 17 -0.26 0.00 0 0 18 8.87 0.25 1 1 18 -1.63 3.50 2 2 18 1.29 3.00 0 2 18 0.16 0.14 3 3 18 0.63 -3.82 1 3 18 -1.32 0.72 2 4 18 3.31 -1.88 0 4 18 6.67 0.06 1 5 18 -0.19 0.11 0 0 4 279.92 -1.22 1 2 5 -69.11 49.11 0 9 9 13.46 -0.74 8 8 10 0.76 -1.02 0 10 10 15.86 1.07 0 11 11 15.84 0.17 11 11 12 -2.30 0.80 0 12 12 10.16 -0.01 8 12 12 7.77 2.63 10 12 12 4.38 0.99 12 12 12 2.75 2.18 0 11 13 -0.79 -0.22 8 11 13 -0.72 0.23 10 11 13 0.53 2.29 1 12 13 1.92 0.96 7 12 13 0.03 -1.65 9 12 13 2.81 2.40 11 12 13 -0.78 -1.13 0 13 13 -0.82 0.07 2 13 13 3.19 -0.83 4 13 13 -1.67 -0.39 6 13 13 -2.65 -1.43 8 13 13 -1.32 -1.12 10 13 13 -0.72 -1.04 12 13 13 -0.11 0.68 4 4 14 9.59 -4.29 9 9 14 -2.48 -1.17 8 10 14 3.67 -1.09 10 10 14 1.22 -1.46 7 11 14 3.40 -1.36 9 11 14 -1.28 -1.35 11 11 14 0.48 -0.87 0 12 14 -0.19 -0.28 4 12 14 3.26 0.95 6 12 14 -0.50 -2.54 8 12 14 0.34 -2.17 10 12 14 1.88 0.27 12 12 14 0.88 -1.95 1 13 14 0.43 -1.35 3 13 14 2.81 -3.13 5 13 14 0.26 1.68 7 13 14 -0.63 -1.21 9 13 14 -0.95 -0.11 11 13 14 -1.19 -1.26 0 14 14 1.18 0.09 2 14 14 0.85 0.26 4 14 14 2.52 -1.81 6 14 14 1.82 1.95 8 14 14 2.43 -0.64 8 9 15 -0.06 -0.98 7 10 15 1.65 1.24 9 10 15 0.39 -0.23 0 11 15 -0.41 -0.31 4 11 15 -0.52 1.25 6 11 15 -3.79 -2.35 8 11 15 -0.38 0.13 10 11 15 -0.58 -1.37 1 12 15 -1.52 -2.23 3 12 15 2.59 -1.60 5 12 15 -3.93 1.47 7 12 15 -0.10 -0.88 9 12 15 -1.67 -0.18 0 13 15 -1.88 0.12 2 13 15 -1.46 -0.35 4 13 15 -0.08 0.10 6 13 15 -2.10 0.23 8 13 15 0.21 -0.58 1 14 15 1.74 -0.24 3 14 15 0.28 0.83 5 14 15 1.52 -0.36 7 14 15 1.83 1.47 0 15 15 1.19 -0.17 2 15 15 -1.21 0.11 4 15 15 -0.20 -0.17 6 15 15 -0.55 -1.00 0 0 16 -9.62 0.09 7 7 16 -0.70 2.30 6 8 16 -2.71 3.50 8 8 16 2.96 0.11 5 9 16 -2.13 4.00 7 9 16 -2.22 1.51 9 9 16 0.41 -0.09 0 10 16 -0.65 -0.22 2 10 16 2.47 0.38 4 10 16 0.66 -0.81 6 10 16 -1.22 1.54 8 10 16 -0.42 0.01 10 10 16 0.89 0.76 1 11 16 1.16 -2.90 3 11 16 0.77 -0.39 5 11 16 -0.68 0.33 7 11 16 -1.53 1.03 9 11 16 -1.76 0.49 0 12 16 0.36 0.01 2 12 16 -0.04 -0.67 4 12 16 -0.63 2.01 6 12 16 -0.51 -0.63 8 12 16 0.72 1.33 1 13 16 1.12 1.08 3 13 16 0.30 0.82 5 13 16 -0.75 0.53 7 13 16 1.13 0.62 0 14 16 1.18 -0.03 2 14 16 1.75 1.50 4 14 16 0.98 0.27 1 15 16 2.04 -1.30 4 7 17 -0.55 -1.08 6 7 17 2.33 -0.53 1 8 17 0.46 1.85 3 8 17 -4.27 -0.76 5 8 17 -1.16 2.94 7 8 17 0.55 -0.24 0 9 17 2.67 -0.14 2 9 17 -2.07 1.95 4 9 17 -1.56 1.02 6 9 17 -4.57 0.53 8 9 17 0.53 0.34 1 10 17 -2.11 -0.31 3 10 17 -0.02 -1.98 5 10 17 -1.12 0.40 7 10 17 -1.20 -0.20 9 10 17 -1.04 0.63 0 11 17 -2.80 0.08 2 11 17 -0.80 -0.80 4 11 17 1.07 -0.18 6 11 17 0.00 0.42 8 11 17 -1.13 -0.04 1 12 17 -0.43 0.42 3 12 17 -1.51 0.09 5 12 17 1.72 1.03 7 12 17 0.27 0.57 0 13 17 -1.98 -0.06 2 13 17 0.15 1.24 4 13 17 -1.73 0.24 1 14 17 1.30 0.12 4 4 18 5.00 0.84 3 5 18 1.86 -1.76 5 5 18 -3.50 2.15 0 6 18 -2.04 -0.20 2 6 18 0.25 -0.89 4 6 18 0.28 -1.20 6 6 18 0.13 1.47 1 7 18 -3.41 0.03 3 7 18 -1.37 -3.28 5 7 18 0.45 1.31 7 7 18 1.77 0.01 0 8 18 1.40 0.01 2 8 18 1.13 0.28 4 8 18 -0.43 1.00 6 8 18 1.01 -0.61 8 8 18 0.83 1.00 1 9 18 1.12 2.27 3 9 18 -1.13 -0.74 5 9 18 -2.83 0.52 7 9 18 -0.39 -0.74 9 9 18 -1.49 1.53 0 10 18 0.98 -0.06 2 10 18 -1.25 0.52 4 10 18 0.90 -0.57 6 10 18 -1.12 -0.88 1 11 18 -0.66 -0.93 3 11 18 1.02 -0.12 5 11 18 0.81 0.21 0 12 18 -2.55 0.03 2 12 18 0.91 0.17 4 12 18 0.36 0.75 0 1 19 -3.10 0.30 1 2 19 -1.86 1.14 0 3 19 -0.73 0.20 2 3 19 0.51 -0.72 1 4 19 -0.84 0.23 3 4 19 -0.12 -3.86 0 5 19 -0.01 0.06 2 5 19 0.15 0.05 4 5 19 -0.92 0.60 1 6 19 -1.97 0.61 3 6 19 -0.34 -0.26 5 6 19 -0.88 1.41 0 7 19 -0.92 -0.07 2 7 19 -0.54 -0.03 4 7 19 1.65 0.34 6 7 19 0.22 -0.22 1 8 19 -0.72 -0.38 3 8 19 1.07 -0.65 5 8 19 0.48 -0.43 7 8 19 0.93 0.58 0 9 19 0.77 0.09 2 9 19 0.38 0.68 4 9 19 -0.30 -0.59 6 9 19 -0.20 -0.33 1 10 19 0.74 0.21 3 10 19 -0.67 -0.63 5 10 19 -0.05 -0.29 0 11 19 -0.21 -0.02 2 11 19 0.47 -0.60 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 1037 electrons were found in a volume of 2401\%A^3^ in 1 void per unit cell. This is consistent with the presence of 58[CH3OH] per Unit Cell which account for 1044 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 2.081 _oxdiff_exptl_absorpt_empirical_full_min 0.739 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 0.0366(4) Uani 1 4 d S T P . . N1 N 0.03662(18) -0.5875(2) -0.3188(2) 0.0396(7) Uani 1 1 d D . . . . C2 C -0.0076(3) -0.6352(2) -0.3648(2) 0.0396(7) Uani 1 2 d DS T P . . C1 C -0.0967(4) -0.6345(3) -0.3655(3) 0.0476(17) Uani 1 2 d DS T P . . H1A H -0.118113 -0.678237 -0.407340 0.071 Uiso 0.5 1 calc R U P A -1 H1B H -0.118695 -0.648445 -0.306817 0.071 Uiso 0.5 1 calc R U P A -1 H1C H -0.117476 -0.576287 -0.382874 0.071 Uiso 0.5 1 calc R U P A -1 C3 C 0.1143(2) -0.6024(3) -0.3391(3) 0.0396(7) Uani 1 1 d D . . . . H3 H 0.165830 -0.574023 -0.314321 0.047 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 0.0365(4) 0.0365(4) 0.0368(6) 0.000 0.000 0.000 N1 0.0388(13) 0.0426(15) 0.0373(15) -0.0013(12) -0.0023(12) 0.0046(13) C2 0.0388(13) 0.0426(15) 0.0373(15) -0.0013(12) -0.0023(12) 0.0046(13) C1 0.053(4) 0.045(2) 0.045(2) -0.008(3) 0.004(2) -0.004(2) C3 0.0388(13) 0.0426(15) 0.0373(15) -0.0013(12) -0.0023(12) 0.0046(13) 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 0 -1 1 422.603 21.0809 1 0 1 -1 427.492 21.0823 1 0 2 0 992.438 48.0903 1 0 -2 0 947.105 48.0832 1 1 -2 1 514.153 25.5406 1 1 2 -1 515.595 25.5419 1 2 1 -1 542.948 25.542 1 1 1 -2 524.824 25.5367 1 -1 2 1 521.067 25.5347 1 -1 -1 2 529.12 25.537 1 -1 2 -1 507.031 25.5417 1 1 -2 -1 502.993 25.5314 1 -1 -2 1 485.112 25.5371 1 -2 -1 1 505.34 25.5345 1 -2 2 0 322.893 16.9923 1 0 -2 2 344.67 17.0049 1 0 2 -2 359.905 17.0064 1 2 2 -2 2690.06 130.921 1 -2 -2 2 2591.43 130.91 1 0 3 1 601.392 28.7623 1 0 -3 -1 575.911 28.7557 1 0 3 -1 562.828 28.7558 1 0 -3 1 577.889 28.7556 1 1 3 0 573.059 28.5863 1 -1 -3 0 579.616 28.5841 1 1 -3 0 578.454 28.5754 1 -1 3 0 572.658 28.5771 1 1 3 -2 87.7569 4.15336 1 2 1 -3 91.577 4.13708 1 1 -3 2 85.1956 4.15042 1 -3 2 1 86.1026 4.12676 1 -1 3 -2 75.4512 4.14834 1 1 -3 -2 77.5952 4.13849 1 -3 -2 1 83.2604 4.15533 1 -2 -1 3 80.3376 4.13589 1 -1 -3 2 78.4673 4.14985 1 3 1 -2 97.718 4.24606 1 2 3 -1 90.4271 4.26362 1 -2 3 1 89.9067 4.24316 1 1 2 -3 92.671 4.25612 1 -1 -2 3 83.338 4.25208 1 2 -3 -1 74.8525 4.23453 1 -2 -3 1 78.1903 4.25492 1 -3 -1 2 78.8704 4.23721 1 -2 3 -1 78.9984 4.25255 1 -3 0 3 301.551 15.0043 1 0 -3 3 303.627 15.0347 1 -3 3 0 294.524 15.0216 1 3 0 -3 306.759 15.0046 1 0 3 -3 305.71 15.0383 1 2 3 -3 930.593 45.7603 1 -3 3 2 873.501 45.7281 1 3 3 -2 931.71 45.7627 1 3 2 -3 956.509 45.7541 1 -3 -2 3 879.433 45.7415 1 -3 -3 2 906.327 45.7573 1 3 -3 -2 927.987 45.7346 1 2 -3 -3 982.224 45.7501 1 -2 -3 3 912.622 45.7569 1 0 -4 -2 53.0786 2.61318 1 0 4 -2 50.6511 2.60596 1 0 -4 2 49.8425 2.59546 1 1 4 -1 218.137 10.0344 1 -1 -4 -1 213.441 10.0346 1 -1 4 1 199.428 10.0155 1 1 -4 1 215.076 10.0232 1 -1 4 -1 187.62 10.0189 1 1 -4 -1 189.573 10.0124 1 -1 -4 1 185.549 10.0215 1 3 1 -4 876.623 42.6939 1 1 4 -3 815.61 42.7135 1 -4 3 1 859.964 42.69 1 -1 -4 3 846.203 42.7133 1 -4 -3 1 893.238 42.7306 1 1 -4 -3 895.767 42.716 1 -3 -1 4 841.151 42.6883 1 -1 4 -3 857.424 42.7194 1 -2 -4 0 55.105 2.66519 1 -2 4 0 50.7531 2.63759 1 2 -4 0 50.7977 2.62922 1 2 4 0 51.7497 2.67445 1 2 4 -2 128.607 6.15423 1 -2 4 2 129.182 6.1365 1 2 2 -4 131.101 6.13906 1 -2 4 -2 116.012 6.14963 1 -4 -2 2 119.439 6.13678 1 -2 -2 4 121.982 6.13381 1 2 -4 -2 119.06 6.13245 1 -2 -4 2 117.785 6.14836 1 -3 4 1 878.035 42.6279 1 1 3 -4 859.821 42.6356 1 4 1 -3 898.285 42.6226 1 3 4 -1 883.734 42.6538 1 -3 -4 1 830.822 42.6382 1 3 -4 -1 843.573 42.6183 1 -3 4 -1 820.795 42.6306 1 -4 -1 3 866.85 42.6141 1 -1 -3 4 850.745 42.6302 1 4 3 -3 1026.8 51.8729 1 3 3 -4 1056.3 51.8762 1 3 4 -3 1100.73 51.8929 1 -4 -3 3 1034.43 51.8708 1 -3 -3 4 1023.28 51.8702 1 -3 -4 3 1043.06 51.8842 1 3 -3 -4 1053.66 51.8489 1 3 -4 -3 1026.48 51.8531 1 0 -4 4 9999.99 491.582 1 4 0 -4 9923.13 491.525 1 -4 4 0 9891.5 491.557 1 0 4 -4 9852.28 491.575 1 -4 4 2 676.735 33.8491 1 4 2 -4 702.269 33.862 1 2 4 -4 686.447 33.8824 1 4 4 -2 661.144 33.88 1 -4 -2 4 686.035 33.8598 1 -2 -4 4 691.763 33.8811 1 -4 -4 2 652.246 33.8731 1 2 -4 -4 713.55 33.8737 1 4 -4 -2 670.379 33.8462 1 4 4 -4 1951.72 93.9658 1 -4 -4 4 1874.34 93.9526 1 4 -4 -4 1857.1 93.9119 1 0 -5 1 12.0771 0.73275 1 0 -5 -1 11.5251 0.74515 1 0 5 -1 12.7947 0.77455 1 0 5 1 11.3985 0.77417 1 0 -5 3 33.8029 1.78483 1 3 0 -5 34.7522 1.73624 1 0 5 -3 32.8899 1.813 1 -1 -5 0 12.187 0.77647 1 1 5 0 11.9283 0.7936 1 -1 5 0 13.2292 0.78672 1 1 -5 0 12.5031 0.75892 1 1 5 -4 201.1 9.59357 1 -5 4 1 193.377 9.54934 1 4 1 -5 192.266 9.54596 1 -1 -5 4 187.537 9.57517 1 4 -1 -5 184.433 9.52134 1 -1 5 -4 183.322 9.59016 1 -5 -4 1 200.443 9.6158 1 2 5 -3 119.659 5.80126 1 3 2 -5 118.25 5.76791 1 -5 3 2 121.224 5.7425 1 -5 -3 2 116.043 5.7903 1 -3 -2 5 110.639 5.75787 1 2 -5 -3 115.339 5.77781 1 -2 5 -3 104.973 5.79548 1 -2 -5 3 115.487 5.78807 1 -5 0 3 31.6036 1.63637 1 -3 -5 0 33.5538 1.75952 1 -3 5 0 31.5994 1.69945 1 3 -5 0 31.864 1.68027 1 3 5 -2 119.407 5.87989 1 2 3 -5 116.411 5.85202 1 -3 5 2 120.341 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7.55484 2.01637 1 1 17 -2 6.36245 2.1908 1 1 -17 2 7.28695 1.72698 1 -1 -17 2 8.71707 1.75278 1 -1 17 -2 6.97169 2.09052 1 1 -17 -2 8.53754 1.87803 1 1 -17 4 10.4435 1.67706 1 1 17 -4 9.08795 2.08886 1 1 -17 -4 11.5364 2.15865 1 -1 17 -4 9.16713 2.17729 1 -1 -17 4 10.4495 1.74815 1 1 17 -6 23.1576 2.51741 1 1 -17 6 21.1984 1.92121 1 -1 17 -6 24.3391 2.44111 1 -1 -17 6 21.4362 2.03441 1 -2 17 1 5.59795 2.11072 1 -2 -17 -1 5.92246 2.00307 1 2 17 -1 7.24069 2.32619 1 2 -17 1 7.06089 1.68666 1 -2 -17 1 6.80957 1.84824 1 2 -17 3 15.0479 1.84648 1 2 17 -3 14.7926 2.43952 1 -2 17 -3 15.8634 2.21729 1 -2 -17 3 16.9832 1.93007 1 2 -17 5 4.93255 1.51365 1 2 17 -5 6.03168 2.11595 1 -2 17 -5 5.39017 2.0597 1 -2 -17 5 3.74647 1.641 1 2 17 -7 9.64375 2.24027 1 -2 17 -7 11.2593 2.18645 1 -2 -17 7 9.35521 1.6251 1 -3 17 0 1.85553 2.08979 1 -3 -17 0 1.47314 1.90944 1 3 17 -2 17.1764 2.67609 1 3 -17 2 16.469 1.86571 1 -3 -17 -2 7.78398 2.45418 1 -3 -17 2 19.4237 2.08708 1 -3 17 -2 16.4201 2.20871 1 3 17 -4 14.6711 2.44221 1 3 -17 4 13.6366 1.65244 1 -3 17 -4 15.1605 2.2335 1 -3 -17 4 14.9973 1.8812 1 3 17 -6 26.8043 2.70816 1 -3 -17 6 28.5101 2.24876 1 -3 17 -6 29.3347 2.5591 1 -4 17 1 10.9874 2.23208 1 -4 -17 1 10.9142 2.13035 1 -4 17 -1 9.91657 2.13613 1 4 17 -3 14.36 2.58073 1 4 -17 3 15.1952 1.67511 1 -4 17 -3 14.7951 2.29862 1 -4 -17 3 14.2226 1.91366 1 4 17 -5 22.8469 2.58639 1 -4 -17 5 24.229 2.3298 1 4 -17 -5 27.5966 2.37829 1 -4 17 -5 26.7293 2.56442 1 -5 -17 0 12.1773 2.50722 1 -5 17 0 12.5635 2.2314 1 5 -17 0 18.3462 1.95288 1 -5 17 -2 3.761 2.11107 1 -5 -17 2 5.90332 2.07424 1 5 17 -4 25.1532 2.85298 1 5 -17 -4 26.5768 2.26658 1 -5 17 -4 24.3841 2.62731 1 -5 -17 4 22.1145 2.24074 1 5 17 -6 12.2713 2.48269 1 5 -17 -6 13.4796 2.09596 1 -5 -17 6 11.4474 1.95975 1 -6 -17 1 14.8544 2.7199 1 -6 17 -1 21.4271 2.36142 1 -6 17 -3 30.2197 2.79635 1 -6 -17 3 30.456 2.67213 1 6 -17 -3 31.967 2.47718 1 6 17 -5 13.2184 2.54686 1 -6 -17 5 11.0118 1.94161 1 6 -17 -5 12.3791 1.95805 1 -7 17 0 31.6688 2.79764 1 -7 -17 2 8.36901 2.47796 1 -7 17 -2 9.92467 2.42126 1 0 18 0 15.7501 2.59582 1 0 -18 0 19.0844 2.13411 1 0 -18 -2 20.6191 2.36693 1 0 18 -2 20.4136 2.59093 1 0 -18 2 22.8892 2.13044 1 0 -18 -4 2.40029 2.28452 1 0 -18 4 4.45525 1.52722 1 0 18 -4 4.07469 2.09741 1 1 18 -1 30.2078 3.02189 1 1 -18 1 29.9772 2.44202 1 -1 -18 -1 34.33 2.67758 1 -1 -18 1 33.214 2.53299 1 1 -18 -1 29.562 2.446 1 -1 -18 -3 2.47274 2.31421 1 1 -18 3 6.37295 1.55808 1 1 18 -3 4.80539 2.19102 1 1 -18 -3 7.82322 2.10366 1 -1 -18 3 6.36558 1.7832 1 -1 18 -3 5.378 2.15849 1 1 -18 5 19.4194 1.89526 1 1 18 -5 17.8392 2.35016 1 -1 -18 5 17.3278 1.99807 1 -1 18 -5 18.3778 2.41793 1 1 -18 -5 8.47701 2.49193 1 -2 18 0 18.154 2.52125 1 -2 -18 0 23.3723 2.34327 1 -2 -18 -2 80.2008 5.14382 1 2 -18 2 86.4351 4.85413 1 2 18 -2 84.0532 5.25782 1 2 -18 -2 95.115 4.95099 1 -2 -18 2 93.1502 4.87888 1 2 -18 4 2.44744 1.59442 1 2 18 -4 1.06891 2.23221 1 -2 18 -4 0.40215 2.22156 1 2 -18 -4 2.60386 2.04627 1 -2 -18 4 1.85902 1.67913 1 -3 -18 -1 3.97493 2.26533 1 -3 18 1 6.19375 2.2109 1 -3 -18 1 6.04244 2.09132 1 -3 18 -1 8.79791 2.3321 1 3 -18 -1 7.11208 1.82411 1 3 18 -3 0.54224 2.29232 1 3 -18 3 1.55906 1.58194 1 3 -18 -3 1.00078 1.9714 1 -3 -18 3 1.76934 1.81495 1 -4 -18 0 3.85163 2.20796 1 -4 18 0 4.81053 2.29721 1 4 -18 0 3.51679 1.71385 1 4 -18 2 3.1716 1.66508 1 4 -18 -2 1.40636 1.78552 1 -4 18 -2 0.75508 2.26905 1 -4 -18 2 2.34966 1.97448 1 5 -18 1 18.6669 1.87432 1 -5 18 1 18.393 2.62691 1 5 -18 -1 21.4296 1.96902 1 -5 -18 1 19.0588 2.583 1 -5 18 -1 15.8697 2.52977 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 108.11(19) 40_444 39_544 ? N1 Co1 N1 110.16(9) 39_544 . ? N1 Co1 N1 110.16(9) 40_444 . ? N1 Co1 N1 110.16(9) 40_444 2_545 ? N1 Co1 N1 110.16(9) 39_544 2_545 ? N1 Co1 N1 108.11(19) 2_545 . ? C2 N1 Co1 127.8(3) . . ? C2 N1 C3 106.0(4) . . ? C3 N1 Co1 125.4(3) . . ? N1 C2 N1 112.5(5) . 20_544 ? N1 C2 C1 123.7(2) 20_544 . ? N1 C2 C1 123.7(2) . . ? 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 107.8(2) . 20_544 ? N1 C3 H3 126.1 . . ? C3 C3 H3 126.1 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 1.977(3) 40_444 ? Co1 N1 1.977(3) . ? Co1 N1 1.977(3) 39_544 ? Co1 N1 1.977(3) 2_545 ? N1 C2 1.344(4) . ? N1 C3 1.378(5) . ? C2 C1 1.503(8) . ? C1 H1A 1.0830 . ? C1 H1B 1.0830 . ? C1 H1C 1.0830 . ? C3 C3 1.394(10) 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 171.15(16) . . . 20_544 ? Co1 N1 C2 C1 -6.1(7) . . . . ? Co1 N1 C3 C3 -170.94(18) . . . 20_544 ? C2 N1 C3 C3 -0.7(3) . . . 20_544 ? C3 N1 C2 N1 1.2(5) . . . 20_544 ? C3 N1 C2 C1 -176.1(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 -0.025 -0.016 -0.007 2401 1037 ' ' loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 0 0 4 4.834 1 2 5 6.626