#------------------------------------------------------------------------------ #$Date: 2024-01-06 09:58:57 +0200 (Sat, 06 Jan 2024) $ #$Revision: 288793 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247774.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_7247774 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, 1.5[C2H5OH]' _chemical_formula_sum 'C11 H19 Co N4 O1.5' _chemical_formula_weight 290.23 _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 17.1155(2) _cell_length_b 17.1155(2) _cell_length_c 17.1155(2) _cell_measurement_reflns_used 983 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 18.6070 _cell_measurement_theta_min 1.6850 _cell_volume 5013.82(10) _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 0.937 _diffrn_measured_fraction_theta_max 0.933 _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 -0.0270075000 _diffrn_orient_matrix_UB_12 -0.0053143000 _diffrn_orient_matrix_UB_13 -0.0309013000 _diffrn_orient_matrix_UB_21 0.0048838000 _diffrn_orient_matrix_UB_22 -0.0410839000 _diffrn_orient_matrix_UB_23 0.0028426000 _diffrn_orient_matrix_UB_31 -0.0310869000 _diffrn_orient_matrix_UB_32 -0.0018131000 _diffrn_orient_matrix_UB_33 0.0274033000 _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 0.0494 _diffrn_reflns_av_unetI/netI 0.0532 _diffrn_reflns_Laue_measured_fraction_full 0.937 _diffrn_reflns_Laue_measured_fraction_max 0.933 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 1212 _diffrn_reflns_point_group_measured_fraction_full 0.897 _diffrn_reflns_point_group_measured_fraction_max 0.895 _diffrn_reflns_theta_full 18.600 _diffrn_reflns_theta_max 18.600 _diffrn_reflns_theta_min 1.683 _diffrn_source Synchrotron _diffrn_source_type 'AS beamline MX1' _exptl_absorpt_coefficient_mu 1.023 _exptl_absorpt_correction_T_max 0.7443 _exptl_absorpt_correction_T_min 0.4357 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1140 before and 0.0939 after correction. The Ratio of minimum to maximum transmission is 0.5854. 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 1.153 _exptl_crystal_description block _exptl_crystal_F_000 1824 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _platon_squeeze_details ; TITL zif67_w2_70s_0051_a.res in I-43m CELL 17.1155 17.1155 17.1155 90.00 90.00 90.00 SPGR I-43m # Solvent Accessible Volume = 2531 # Electrons Found in S.A.V. = 456 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.357 0.638 0.362 ! 1.04 eA-3 C102 0.622 0.371 0.488 ! 0.66 eA-3 C103 0.122 0.871 0.988 ! 0.66 eA-3 C104 0.122 0.988 0.871 ! 0.66 eA-3 C105 0.685 0.690 0.482 ! 0.65 eA-3 C106 0.403 0.408 0.543 ! 0.61 eA-3 C107 0.575 0.583 0.340 ! 0.61 eA-3 C108 0.080 0.080 0.080 ! 0.61 eA-3 C109 0.334 0.334 0.334 ! 0.56 eA-3 C110 0.467 0.467 0.467 ! 0.54 eA-3 C111 0.640 0.702 0.437 ! 0.51 eA-3 C112 0.197 0.072 0.204 ! 0.50 eA-3 ; _refine_diff_density_max 0.091 _refine_diff_density_min -0.128 _refine_diff_density_rms 0.023 _refine_ls_abs_structure_details ; Flack x determined using 124 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.16(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.136 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 24 _refine_ls_number_reflns 350 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.137 _refine_ls_R_factor_all 0.0317 _refine_ls_R_factor_gt 0.0301 _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^)+(0.0313P)^2^+1.2167P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0809 _refine_ls_wR_factor_ref 0.0816 _reflns_Friedel_coverage 0.683 _reflns_Friedel_fraction_full 0.844 _reflns_Friedel_fraction_max 0.845 _reflns_number_gt 329 _reflns_number_total 350 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL zif67_w2_70s_0051_a.res in I-43m zif67_w2_70s_0051.res created by SHELXL-2018/3 at 13:40:48 on 02-Oct-2023 REM Old TITL ZIF67_W2_70s_0051 in I-43m REM SHELXT solution in I-43m: R1 0.086, Rweak 0.050, Alpha 0.040 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.059 ( 0.045 ) from 141 Parsons' quotients REM Formula found by SHELXT: C8 O4 Co CELL 0.71073 17.1155 17.1155 17.1155 90 90 90 ZERR 12 0.0002 0.0002 0.0002 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 132 228 12 48 18 FLAT C3 N1 C2 C1 EADP C3 N1 C2 L.S. 4 0 0 PLAN 4 SIZE 0.1 0.1 0.15 CONF list 4 MORE -1 BOND $H ABIN fmap 2 53 acta REM REM REM WGHT 0.031300 1.216700 FVAR 0.27281 CO1 3 0.000000 -0.500000 -0.250000 10.25000 0.09443 0.09443 = 0.09251 0.00000 0.00000 0.00000 N1 4 0.032129 -0.589875 -0.316802 11.00000 0.09687 0.09398 = 0.10022 -0.01549 -0.00040 0.00711 C2 1 -0.008150 -0.622703 -0.377297 10.50000 0.09687 0.09398 = 0.10022 -0.01549 -0.00040 0.00711 C1 1 -0.085379 -0.593801 -0.406199 10.50000 0.08853 0.13252 = 0.13252 -0.04259 -0.01065 0.01065 PART -1 AFIX 137 1.0831 H1A 2 -0.126697 -0.592517 -0.358283 10.50000 -1.50000 H1B 2 -0.106780 -0.632490 -0.451477 10.50000 -1.50000 H1C 2 -0.078592 -0.535464 -0.429771 10.50000 -1.50000 AFIX 0 PART 0 C3 1 0.100154 -0.630409 -0.312423 11.00000 0.09687 0.09398 = 0.10022 -0.01549 -0.00040 0.00711 AFIX 43 1.0770 H3 2 0.146516 -0.619815 -0.271217 11.00000 -1.20000 AFIX 0 HKLF 4 REM zif67_w2_70s_0051_a.res in I-43m REM wR2 = 0.0816, GooF = S = 1.136, Restrained GooF = 1.137 for all data REM R1 = 0.0301 for 329 Fo > 4sig(Fo) and 0.0317 for all 350 data REM 24 parameters refined using 1 restraints END WGHT 0.0312 1.2304 REM Highest difference peak 0.091, deepest hole -0.128, 1-sigma level 0.023 Q1 1 -0.0810 -0.7027 -0.4402 11.00000 0.05 0.09 Q2 1 0.0827 -0.5562 -0.3010 11.00000 0.05 0.08 Q3 1 0.1855 -0.5862 -0.2020 11.00000 0.05 0.08 Q4 1 -0.1216 -0.6132 -0.5020 11.00000 0.05 0.07 REM The information below was added by Olex2. REM REM R1 = 0.0301 for 329 Fo > 4sig(Fo) and 0.0317 for all 1212 data REM 24 parameters refined using n/a restraints REM Highest difference peak 0.09, deepest hole -0.13 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0317 REM R1_gt = 0.0301 REM wR_ref = 0.0816 REM GOOF = 1.136 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 1212 REM Reflections_gt = 329 REM Parameters = 24 REM Hole = -0.13 REM Peak = 0.09 REM Flack = 0.16(5) ; _cod_data_source_file d3ce00979c2.cif _cod_data_source_block zif67_w2_70s_0051 _cod_depositor_comments 'Adding full bibliography for 7247762--7247779.cif.' _cod_original_cell_volume 5013.82(18) _cod_original_formula_sum 'C11 H19 Co N4 O1.50' _cod_database_code 7247774 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C10 H20 Co N4 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 0.905 _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 planarity C3, N1, C2, C1 with sigma of 0.1 3. Uiso/Uaniso restraints and constraints Uanis(C3) = Uanis(N1) = Uanis(C2) 4. Others Fixed Sof: H1A(0.5) H1B(0.5) H1C(0.5) 5.a Aromatic/amide H refined with riding coordinates: C3(H3) 5.b Idealised Me refined as rotating group: C1(H1A,H1B,H1C) ; _shelx_fab_file ; 0 1 1 170.33 -0.31 1 1 2 -6.52 3.20 0 2 2 -12.62 0.17 2 2 2 4.08 6.05 0 1 3 -43.11 -0.25 1 2 3 -4.79 -2.02 2 3 3 9.19 3.20 0 3 3 3.29 -0.22 0 0 4 1.69 -0.02 1 1 4 -5.37 -11.20 2 2 4 0.47 2.20 0 2 4 -8.40 0.05 3 3 4 -1.61 -0.23 1 3 4 -0.87 -2.13 4 4 4 -3.15 -4.31 2 4 4 -3.56 -6.23 0 4 4 6.35 0.12 0 1 5 11.90 0.14 1 2 5 -3.44 -2.19 2 3 5 -2.15 5.55 0 3 5 -6.11 0.02 3 4 5 -1.36 -1.63 1 4 5 1.85 -6.10 4 5 5 2.56 -0.23 0 5 5 4.69 0.21 2 5 5 3.34 -8.99 0 0 6 9.53 -0.22 1 1 6 1.78 -1.21 2 2 6 0.65 4.71 0 2 6 -6.86 -0.27 3 3 6 5.60 6.38 1 3 6 -4.77 2.68 4 4 6 1.73 5.93 2 4 6 6.00 0.93 0 4 6 -3.49 -0.06 5 5 6 3.64 -4.03 3 5 6 3.28 -2.54 1 5 6 1.79 -1.96 6 6 6 5.64 1.35 4 6 6 0.06 -9.36 2 6 6 -1.42 -1.39 0 6 6 0.15 0.08 0 1 7 -2.29 0.20 1 2 7 -5.06 3.84 2 3 7 6.27 -0.24 3 4 7 4.04 8.01 1 4 7 0.45 -0.59 4 5 7 -0.80 0.84 2 5 7 1.39 4.03 0 5 7 1.05 0.03 5 6 7 -0.19 -3.07 3 6 7 -2.64 0.36 1 6 7 -0.92 5.21 6 7 7 1.30 4.54 4 7 7 -7.35 0.04 2 7 7 0.52 4.46 0 0 8 -8.25 0.05 1 1 8 0.00 0.33 2 2 8 5.06 -0.44 0 2 8 -0.57 -0.08 3 3 8 2.54 -2.69 1 3 8 -0.02 1.44 4 4 8 -2.16 6.68 2 4 8 1.21 -0.73 0 4 8 -0.60 0.15 5 5 8 1.42 -2.37 3 5 8 -2.44 8.25 1 5 8 1.03 0.74 6 6 8 1.19 -0.43 2 6 8 0.58 7.78 0 6 8 -0.91 0.16 7 7 8 -0.68 -0.83 5 7 8 -2.05 2.21 3 7 8 -1.77 0.70 1 7 8 1.33 4.38 6 8 8 1.61 -1.32 2 8 8 -0.62 -6.82 0 8 8 3.45 0.08 4 8 8 -0.36 0.26 8 8 8 0.62 1.23 1 2 9 5.66 -1.54 2 3 9 -0.37 -2.06 0 3 9 1.91 -0.09 3 4 9 -3.70 -0.79 1 4 9 -0.76 0.78 4 5 9 0.10 2.35 2 5 9 -1.58 1.53 0 5 9 0.09 -0.01 5 6 9 -0.06 -2.12 3 6 9 -0.23 4.26 6 7 9 0.96 0.18 4 7 9 -0.98 0.95 2 7 9 0.64 1.41 0 7 9 -0.98 0.05 5 8 9 1.92 1.70 3 8 9 1.25 -5.77 1 8 9 -0.13 -2.00 7 8 9 1.09 -0.99 4 9 9 1.23 0.54 2 9 9 1.92 -4.73 0 9 9 -0.60 0.00 6 9 9 1.00 -1.65 8 9 9 0.66 3.98 0 0 10 -0.37 0.16 1 1 10 0.76 -3.64 2 2 10 -1.84 -1.90 0 2 10 0.50 0.09 1 3 10 -1.59 0.47 4 4 10 -0.17 3.92 2 4 10 -1.41 -0.66 5 5 10 -0.88 -2.25 3 5 10 0.47 -1.27 1 5 10 -0.89 3.44 6 6 10 -0.60 0.08 4 6 10 -0.56 -1.76 2 6 10 -0.20 3.56 0 6 10 0.24 -0.07 7 7 10 -0.43 1.28 5 7 10 -0.70 0.72 3 7 10 0.22 1.94 1 7 10 0.23 2.50 8 8 10 0.31 0.89 6 8 10 -0.34 0.28 4 8 10 -1.24 1.01 2 8 10 2.52 -0.43 0 8 10 -2.01 -0.04 7 9 10 0.65 -0.38 5 9 10 -1.07 -0.32 3 9 10 2.08 0.75 1 9 10 0.79 0.78 6 10 10 1.85 -1.41 4 10 10 2.24 1.07 2 10 10 1.74 2.11 0 10 10 0.82 -0.15 0 1 11 2.41 -0.08 1 2 11 -2.59 -2.77 2 3 11 0.30 0.31 0 3 11 -1.66 -0.07 3 4 11 0.78 1.72 1 4 11 0.50 1.12 4 5 11 0.54 -0.61 2 5 11 -0.57 -1.81 0 5 11 0.14 0.01 5 6 11 0.06 -2.02 3 6 11 -0.40 0.05 1 6 11 0.02 -0.17 6 7 11 -1.36 1.24 4 7 11 -0.95 0.27 2 7 11 0.58 1.41 0 7 11 0.26 0.05 5 8 11 -0.79 -0.36 3 8 11 -1.23 -0.32 1 8 11 0.17 1.64 4 9 11 0.12 -1.06 2 9 11 -0.34 1.22 0 9 11 0.02 0.04 3 10 11 0.52 -0.25 1 10 11 -0.49 -0.67 0 0 12 3.40 -0.02 1 1 12 -0.03 1.75 2 2 12 0.39 -1.12 0 2 12 -0.72 -0.05 1 3 12 1.00 -0.83 3 3 12 2.30 -0.36 2 4 12 0.85 -1.25 0 4 12 1.49 -0.01 5 5 12 3.32 -0.66 3 5 12 -1.39 -1.47 1 5 12 -0.13 -1.56 6 6 12 0.09 2.42 4 6 12 1.27 -0.61 2 6 12 -1.41 -1.48 0 6 12 0.23 -0.01 5 7 12 0.41 -0.09 3 7 12 -0.13 -0.60 1 7 12 -0.60 0.35 4 8 12 0.79 -1.38 2 8 12 -2.03 0.62 0 8 12 -1.66 -0.01 1 9 12 -1.47 2.50 0 1 13 1.45 -0.03 1 2 13 -0.47 3.15 2 3 13 -0.04 0.29 0 3 13 -1.22 0.13 3 4 13 0.08 -0.37 1 4 13 -0.56 -0.21 4 5 13 -0.04 0.81 2 5 13 -0.38 -0.26 0 5 13 0.43 0.01 5 6 13 0.95 1.05 3 6 13 -0.40 1.23 1 6 13 0.70 0.58 2 7 13 -0.94 2.70 0 7 13 -0.67 -0.12 0 0 14 4.87 -0.96 1 1 14 1.68 1.94 2 2 14 -0.49 2.06 0 2 14 -2.08 -0.07 3 3 14 -1.18 2.10 1 3 14 -3.43 0.29 4 4 14 -3.18 1.78 2 4 14 -1.40 0.57 0 4 14 -2.92 -0.17 3 5 14 -1.33 1.15 1 5 14 0.80 0.71 2 6 14 1.67 2.13 0 1 15 0.83 -0.09 1 2 15 -1.88 -1.38 0 0 2 5.51 0.33 0 3 7 -11.73 0.19 0 7 7 0.80 -0.07 4 6 8 -3.49 2.86 0 1 9 -1.96 -0.28 1 6 9 -0.83 5.76 3 3 10 -2.94 1.82 0 4 10 -1.53 0.06 9 9 10 -0.70 1.45 8 10 10 -0.66 0.15 10 10 10 1.41 -0.98 7 8 11 0.31 -0.32 6 9 11 0.84 -0.60 8 9 11 -0.09 0.49 5 10 11 3.12 0.96 7 10 11 0.97 -1.25 9 10 11 -0.17 -0.40 0 11 11 -1.73 0.08 2 11 11 -2.02 -2.41 4 11 11 2.32 -0.36 6 11 11 1.55 -0.11 8 11 11 0.62 -0.45 10 11 11 0.11 -0.18 4 4 12 0.89 -0.57 7 7 12 -0.24 0.66 6 8 12 -0.49 -1.14 8 8 12 2.06 1.65 3 9 12 -2.35 -2.06 5 9 12 0.79 1.22 7 9 12 0.46 0.12 9 9 12 -0.66 0.68 0 10 12 0.05 -0.03 2 10 12 -2.24 -0.27 4 10 12 -0.28 -1.56 6 10 12 0.26 1.89 8 10 12 -0.61 -0.09 10 10 12 0.19 -0.74 1 11 12 -1.08 -1.42 3 11 12 -1.51 -1.66 5 11 12 -0.18 0.01 7 11 12 0.03 -0.50 9 11 12 0.43 0.96 11 11 12 -0.36 0.05 0 12 12 -0.50 -0.02 2 12 12 -1.28 -0.19 4 12 12 -0.67 0.38 6 12 12 -0.78 -0.73 8 12 12 0.29 1.01 10 12 12 0.07 0.91 12 12 12 0.00 -0.50 4 7 13 1.96 -1.41 6 7 13 -0.78 1.87 1 8 13 -2.80 3.40 3 8 13 0.24 -0.45 5 8 13 -0.33 0.14 7 8 13 0.84 -1.36 0 9 13 -2.54 -0.04 2 9 13 -0.84 1.89 4 9 13 -1.12 0.48 6 9 13 -0.44 -0.29 8 9 13 -0.43 0.56 1 10 13 0.67 1.57 3 10 13 -0.88 -0.72 5 10 13 -0.71 0.30 7 10 13 -0.10 0.33 9 10 13 0.38 -0.47 0 11 13 2.35 -0.11 2 11 13 -0.52 1.07 4 11 13 0.21 -1.90 6 11 13 -0.26 0.32 8 11 13 -0.49 -0.39 10 11 13 0.50 -0.24 1 12 13 -0.25 -0.07 3 12 13 0.49 1.21 5 12 13 -1.09 0.44 7 12 13 0.37 -0.26 9 12 13 -0.62 0.00 11 12 13 -0.06 -0.03 0 13 13 -0.76 0.05 2 13 13 0.06 0.02 4 13 13 -0.34 1.38 6 13 13 0.40 0.33 8 13 13 0.26 0.37 10 13 13 0.01 -0.51 12 13 13 0.36 -0.07 5 5 14 -2.54 0.49 0 6 14 0.96 0.04 4 6 14 -0.78 0.31 6 6 14 -0.80 0.10 1 7 14 -0.23 1.48 3 7 14 0.34 1.34 5 7 14 -0.20 -0.70 7 7 14 0.84 -0.14 0 8 14 -0.73 0.12 2 8 14 -1.73 1.81 4 8 14 0.02 -0.56 6 8 14 -0.08 -0.20 8 8 14 -0.81 -1.29 1 9 14 -0.32 0.80 3 9 14 0.21 0.76 5 9 14 -0.42 -0.02 7 9 14 -0.11 -0.75 9 9 14 0.02 0.41 0 10 14 0.45 0.11 2 10 14 1.61 0.85 4 10 14 1.14 -0.31 6 10 14 0.90 -0.33 8 10 14 0.34 0.08 10 10 14 0.59 0.00 1 11 14 0.48 0.52 3 11 14 1.80 -0.33 5 11 14 0.34 0.01 7 11 14 1.02 -0.77 9 11 14 -0.77 -0.41 11 11 14 0.11 0.01 0 12 14 0.65 -0.02 2 12 14 -0.44 -0.02 4 12 14 0.57 0.01 6 12 14 0.06 0.07 8 12 14 -0.66 -0.47 10 12 14 -0.18 -0.42 12 12 14 0.15 0.36 1 13 14 -0.10 -0.75 3 13 14 0.39 -0.08 5 13 14 0.16 -0.33 7 13 14 0.09 0.25 9 13 14 0.92 0.13 11 13 14 -0.32 -0.16 0 14 14 0.70 -0.06 2 14 14 -0.08 0.32 4 14 14 0.40 -1.24 6 14 14 0.58 0.33 8 14 14 0.37 -0.17 10 14 14 -0.02 -0.02 0 3 15 -5.05 0.11 2 3 15 -0.57 1.09 1 4 15 -1.40 0.88 3 4 15 -3.24 0.61 0 5 15 0.31 0.02 2 5 15 0.56 -0.19 4 5 15 -3.09 1.00 1 6 15 1.07 -0.86 3 6 15 0.47 0.68 5 6 15 -0.53 -0.95 0 7 15 0.89 -0.07 2 7 15 -0.30 -0.50 4 7 15 0.52 -0.45 6 7 15 0.16 -0.38 1 8 15 0.52 -0.96 3 8 15 -1.20 -0.50 5 8 15 -0.02 0.24 7 8 15 0.18 0.66 0 9 15 1.52 -0.02 2 9 15 -0.45 -0.48 4 9 15 0.27 0.28 6 9 15 -0.16 0.69 8 9 15 -0.31 0.36 1 10 15 0.03 -0.56 3 10 15 0.90 0.02 5 10 15 0.28 0.58 7 10 15 0.45 -0.13 9 10 15 0.01 0.60 0 11 15 -0.68 -0.04 2 11 15 -0.09 -0.70 4 11 15 0.02 0.54 6 11 15 0.14 -0.11 8 11 15 0.15 0.31 10 11 15 -0.20 0.07 1 12 15 -0.25 -0.62 3 12 15 -0.17 0.00 5 12 15 -0.47 -0.06 7 12 15 -0.30 0.30 9 12 15 0.40 0.29 11 12 15 0.23 0.29 0 13 15 0.74 0.02 2 13 15 -0.10 0.20 4 13 15 0.09 -0.85 6 13 15 0.17 0.20 8 13 15 -0.21 -0.07 10 13 15 0.49 0.32 1 14 15 0.05 0.42 3 14 15 0.39 0.10 5 14 15 -0.12 0.08 7 14 15 -0.06 -0.63 0 15 15 0.52 0.04 2 15 15 -0.26 0.19 4 15 15 -0.18 0.82 6 15 15 -0.04 -0.14 0 0 16 1.95 0.35 1 1 16 -0.71 -1.31 0 2 16 -2.96 0.33 2 2 16 0.13 -0.64 1 3 16 -1.12 -0.03 3 3 16 -0.12 0.59 0 4 16 -0.18 0.10 2 4 16 0.34 0.21 4 4 16 -2.06 0.52 1 5 16 0.80 -0.10 3 5 16 -1.02 0.14 5 5 16 0.51 0.41 0 6 16 0.41 -0.07 2 6 16 -0.07 -0.42 4 6 16 0.88 0.12 6 6 16 -0.02 -0.07 1 7 16 0.20 -0.50 3 7 16 1.01 -1.07 5 7 16 -0.39 0.40 7 7 16 1.28 -0.30 0 8 16 0.66 -0.12 2 8 16 0.30 -0.95 4 8 16 -0.13 0.11 6 8 16 0.01 0.34 8 8 16 0.13 0.75 1 9 16 0.47 -0.72 3 9 16 -1.01 0.47 5 9 16 0.37 0.24 7 9 16 -0.93 0.80 9 9 16 0.73 -0.63 0 10 16 0.57 -0.02 2 10 16 -1.00 -0.37 4 10 16 -0.27 0.43 6 10 16 -0.74 -0.06 8 10 16 0.35 -0.04 10 10 16 -0.25 -0.26 1 11 16 -0.37 -0.25 3 11 16 -0.52 -0.32 5 11 16 -1.15 0.26 7 11 16 0.15 0.02 9 11 16 0.12 0.40 11 11 16 0.12 0.05 0 12 16 -0.56 -0.02 2 12 16 0.36 0.20 4 12 16 -1.23 -0.11 6 12 16 0.47 0.43 8 12 16 -0.28 0.41 10 12 16 0.71 0.30 1 13 16 -0.02 0.07 3 13 16 0.04 0.33 5 13 16 0.21 -0.07 7 13 16 -0.16 0.03 0 14 16 0.20 0.00 2 14 16 -0.17 -0.17 4 14 16 0.06 0.51 6 14 16 -0.04 -0.26 1 15 16 0.14 -0.71 3 15 16 -0.08 0.51 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 458 electrons were found in a volume of 2507\%A^3^ in 1 void per unit cell. This is consistent with the presence of 18[C2H5OH] per Unit Cell which account for 468 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 4.715 _oxdiff_exptl_absorpt_empirical_full_min 0.336 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 0.0938(8) Uani 1 4 d S T P . . N1 N 0.0321(3) -0.5899(4) -0.3168(3) 0.0970(15) Uani 1 1 d . . . . . C2 C -0.0081(8) -0.6227(3) -0.3773(3) 0.0970(15) Uani 1 2 d S T P . . C1 C -0.0854(6) -0.5938(6) -0.4062(6) 0.118(4) Uani 1 2 d S T P . . H1A H -0.126697 -0.592517 -0.358283 0.177 Uiso 0.5 1 calc R U P A -1 H1B H -0.106780 -0.632490 -0.451477 0.177 Uiso 0.5 1 calc R U P A -1 H1C H -0.078592 -0.535464 -0.429771 0.177 Uiso 0.5 1 calc R U P A -1 C3 C 0.1002(4) -0.6304(4) -0.3124(4) 0.0970(15) Uani 1 1 d . . . . . H3 H 0.146516 -0.619815 -0.271217 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 0.0944(10) 0.0944(10) 0.0925(12) 0.000 0.000 0.000 N1 0.097(4) 0.094(3) 0.100(3) -0.015(2) 0.000(2) 0.007(2) C2 0.097(4) 0.094(3) 0.100(3) -0.015(2) 0.000(2) 0.007(2) C1 0.089(7) 0.133(6) 0.133(6) -0.043(8) -0.011(6) 0.011(6) C3 0.097(4) 0.094(3) 0.100(3) -0.015(2) 0.000(2) 0.007(2) 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 -1 0 2507.55 179.141 1 -1 1 0 2506.19 179.106 1 0 1 -1 2429.32 179.096 1 -1 2 -1 3275.54 243.274 1 -2 1 1 3836.13 243.211 1 -1 -2 1 2989.25 243.381 1 2 -1 -1 3446.56 243.149 1 -1 2 1 3328.28 243.541 1 1 -2 -1 3328.68 243.451 1 1 -2 1 3377.87 243.26 1 -2 2 0 1345.24 101.079 1 0 2 -2 1360.9 101.076 1 0 -2 2 1401.91 101.055 1 2 -2 0 1483.8 101.084 1 -2 2 2 9999.99 652.756 1 2 -2 -2 8908.16 652.395 1 -2 -2 2 8207.15 652.256 1 0 -3 1 1795.66 128.366 1 1 -3 0 1742.95 128.37 1 0 -3 -1 1783.75 129.507 1 -2 3 1 148.134 10.8541 1 1 2 -3 140.908 10.5465 1 2 -3 1 152.059 10.6337 1 3 -2 -1 116.658 10.4893 1 1 -3 2 147.49 10.6322 1 3 -1 -2 128.125 10.4208 1 -3 2 1 159.345 10.6056 1 2 1 -3 151.887 10.4484 1 -3 3 0 292.257 20.8648 1 3 -3 0 282.278 20.7591 1 0 3 -3 276.314 20.8212 1 3 -3 -2 1923.49 141.135 1 -3 -3 2 1668.88 141.349 1 2 3 -3 2013.27 141.332 1 -3 -2 3 1872.56 140.944 1 -3 3 2 2159.46 141.507 1 3 2 -3 1866.38 141.235 1 -3 2 3 2259.8 141.825 1 -2 -3 3 1851.51 141.041 1 3 -2 -3 1947.21 141.108 1 0 -4 0 10.269 1.40837 1 1 -4 -1 514.076 43.3971 1 1 -4 1 599.58 43.0954 1 -1 4 -1 623.39 43.3718 1 -1 4 1 593.367 43.8216 1 -1 -4 -1 632.359 45.7529 1 2 -4 0 80.6011 6.87313 1 -2 4 0 94.7659 7.16897 1 0 4 -2 90.1946 7.06871 1 0 -4 2 87.8039 6.89344 1 0 -4 -2 100.427 9.36931 1 2 -4 2 863.129 68.7465 1 -2 4 2 941.79 69.599 1 4 -2 -2 944.525 68.6047 1 2 2 -4 891.608 68.6278 1 2 -4 -2 978.69 69.1309 1 -2 4 -2 962.227 68.8902 1 -4 2 2 1053.85 68.7494 1 1 -4 -3 1628.28 111.069 1 4 -3 -1 1483.01 108.895 1 -3 4 1 1578.28 109.295 1 -1 -4 3 1303.99 108.91 1 1 3 -4 1471.97 108.978 1 -1 4 -3 1377.56 109.034 1 3 -1 -4 1606.06 109.329 1 3 -4 1 1502.85 108.972 1 -3 4 -1 1386.04 109.062 1 1 4 -3 1519.05 109.212 1 -3 -4 1 1534.57 111.057 1 -4 3 1 1721.87 109.088 1 3 -4 -1 1458.66 109.033 1 -3 -3 4 1532.29 124.334 1 -4 -3 3 1478.39 124.551 1 -3 -4 3 1481.97 124.534 1 4 3 -3 1805.63 126.503 1 4 -3 -3 1743.43 124.521 1 3 -4 -3 1954.49 125.05 1 -3 4 3 1859.47 125.637 1 3 -3 -4 1798.42 124.938 1 -4 3 3 1836.81 124.87 1 4 -4 0 4158.65 316.805 1 -4 4 0 4392.73 316.934 1 0 4 -4 4607.26 316.984 1 4 -2 -4 1425.19 105.088 1 4 -4 -2 1449.81 105.238 1 -4 4 2 1578.92 105.622 1 2 4 -4 1610.75 105.547 1 -4 -2 4 1379.66 104.929 1 -2 -4 4 1389.14 105.152 1 4 2 -4 1336.13 105.314 1 -4 -4 4 5126.06 406.251 1 4 -4 -4 5484.49 406.462 1 -4 4 4 6131.82 407.797 1 4 4 -4 5765.55 407.413 1 1 -5 0 20.942 2.20916 1 2 -5 1 170.675 12.1308 1 1 -5 -2 142.598 12.8986 1 -1 5 -2 156.914 12.3867 1 1 -5 2 174.472 12.1483 1 -2 5 -1 160.749 12.4493 1 3 -5 0 73.986 6.07058 1 0 -5 3 72.8865 6.03794 1 0 5 -3 81.2596 6.38108 1 0 -5 -3 90.6857 9.9408 1 5 -3 -2 749.487 57.5538 1 -3 5 2 784.112 58.4547 1 -5 2 3 864.136 57.6785 1 2 -5 -3 797.041 58.5076 1 -2 5 -3 825.876 57.9425 1 3 -2 -5 825.308 60.6027 1 3 -5 2 782.351 57.7353 1 -2 -5 3 750.03 57.781 1 3 2 -5 728.94 57.4937 1 -3 5 -2 772.547 57.8579 1 -5 3 2 867.145 57.769 1 3 -5 -2 777.39 57.9364 1 -4 5 1 383.883 27.5116 1 -1 5 -4 361.91 27.2317 1 5 -4 -1 385.065 27.0536 1 4 -5 1 358.339 27.0943 1 4 -1 -5 405.386 27.1133 1 -1 -5 4 360.424 27.0615 1 1 -5 -4 361.885 29.5394 1 1 4 -5 316.433 27.0523 1 1 5 -4 383.635 27.4634 1 4 -5 -1 364.121 27.1069 1 -5 4 1 369.754 27.1751 1 -4 5 -1 374.169 27.2836 1 4 -3 -5 235.474 16.9166 1 3 -5 -4 224.49 17.3229 1 5 -4 -3 214.495 16.5484 1 -3 -5 4 196.733 16.5956 1 3 4 -5 231.959 16.8659 1 4 -5 -3 214.527 16.8017 1 -5 4 3 265.982 17.2445 1 5 -3 -4 223.971 16.5107 1 3 -4 -5 251.369 17.874 1 4 3 -5 235.529 16.8306 1 -5 -3 4 198.669 16.4556 1 -3 -4 5 200.227 16.4501 1 -5 5 0 539.669 37.2805 1 0 5 -5 472.459 37.1315 1 5 -5 -2 17.4584 1.73259 1 -2 -5 5 14.8118 1.54428 1 5 -2 -5 15.8728 1.45944 1 -4 -5 5 503.772 40.1687 1 4 -5 -5 574.069 40.7997 1 -5 5 4 588.052 41.4411 1 4 5 -5 576.672 41.1151 1 5 -5 -4 558.32 40.459 1 -5 -4 5 517.762 40.0849 1 5 -4 -5 566.911 40.3584 1 -5 -5 4 533.133 40.4562 1 5 4 -5 545.281 41.4134 1 0 -6 0 82.22 7.12 1 -1 6 1 254.784 20.139 1 1 -6 1 257.353 18.9303 1 -1 -6 1 248.701 19.1925 1 -2 6 0 357.334 25.9943 1 2 -6 0 336.893 25.41 1 0 -6 2 291.11 25.2491 1 0 -6 -2 390.215 27.2526 1 -2 6 2 2457.33 167.906 1 -6 2 2 2373.45 166.161 1 2 -6 2 2150.91 166.352 1 -2 6 -2 2486.08 166.836 1 2 -6 -2 2028.71 166.956 1 1 -6 -3 124.931 10.6657 1 -6 1 3 132.787 8.82664 1 -3 6 1 137.573 10.1969 1 3 -6 1 121.51 9.18646 1 -1 6 -3 112.228 9.44519 1 -1 -6 3 100.189 9.10682 1 -6 3 1 120.672 9.03981 1 -3 6 -1 112.492 9.48994 1 1 -6 3 118.261 9.14893 1 3 -6 -1 113.917 9.27824 1 3 3 -6 343.13 24.0758 1 -3 6 3 378.206 25.9877 1 3 -6 -3 308.535 24.6002 1 3 6 -3 307.059 25.2603 1 -3 -6 3 297.811 24.4118 1 -3 6 -3 335.03 24.5279 1 4 -6 0 147.246 11.4099 1 0 6 -4 157.109 11.8344 1 0 -6 4 150.9 11.3895 1 -4 -6 0 141.05 17.121 1 2 -6 -4 238.353 20.5155 1 4 -2 -6 294.881 19.9556 1 2 4 -6 283.137 19.2856 1 -2 6 -4 245.948 19.4578 1 -4 6 2 287.27 20.0896 1 -2 -6 4 225.225 19.1321 1 -4 6 -2 248.255 19.4606 1 4 -6 -2 229.855 19.2138 1 4 2 -6 274.234 18.9752 1 4 -4 -6 303.484 20.9824 1 4 4 -6 271.488 20.3293 1 -4 6 4 271.434 22.1924 1 4 -6 -4 246.016 20.3786 1 6 -4 -4 261.573 19.8911 1 1 5 -6 450.929 35.0702 1 5 -1 -6 479.983 34.5877 1 -5 6 1 505.011 35.4814 1 -1 6 -5 497.142 35.3071 1 -1 -6 5 445.656 34.828 1 5 -6 -1 443.196 34.862 1 1 6 -5 505.527 35.4061 1 -6 5 1 508.406 35.1968 1 -5 6 -1 450.275 35.1024 1 5 -3 -6 491.537 33.3958 1 6 -5 -3 426.816 33.1545 1 -5 6 3 486.257 34.3232 1 -3 -6 5 408.316 33.1758 1 3 -6 -5 432.738 34.3771 1 3 5 -6 468.344 33.5871 1 5 -6 -3 395.269 33.292 1 3 6 -5 446.602 34.0168 1 3 -5 -6 503.99 35.0746 1 6 -3 -5 458.007 33.0234 1 -6 5 3 516.066 33.9431 1 5 3 -6 449.132 33.4332 1 -6 -3 5 417.943 32.9135 1 -5 -5 6 508.705 37.0813 1 5 5 -6 534.892 38.2749 1 5 -6 -5 502.395 37.5016 1 -5 6 5 539.815 40.3214 1 6 -5 -5 509.509 37.2828 1 -6 -5 5 494.926 37.1957 1 5 6 -5 468.699 39.1132 1 -6 6 0 376.284 26.5637 1 0 6 -6 335.688 26.4929 1 -6 6 2 1482.7 105.292 1 2 6 -6 1455.36 105.123 1 6 -6 -2 1484.99 104.726 1 6 -2 -6 1350.69 104.297 1 -6 -4 6 406.581 30.9642 1 -6 6 4 451.937 32.626 1 4 -6 -6 450.229 32.1325 1 4 6 -6 406.688 32.0285 1 6 -4 -6 410.511 31.1939 1 6 -6 -4 428.791 31.3158 1 -6 -6 6 1811.31 130.215 1 6 -6 -6 1758.7 130.547 1 6 6 -6 1825.64 132.69 1 0 -7 1 295.909 21.0963 1 -1 -7 0 280.948 21.5935 1 0 -7 -1 260.657 21.9163 1 -1 -7 2 245.947 19.4424 1 -2 -7 -1 226.272 21.7894 1 2 -7 1 281.39 19.3536 1 1 -7 2 272.85 19.2458 1 -2 -7 3 240.995 19.8632 1 3 -7 2 263.121 19.7608 1 -3 7 2 279.521 21.3154 1 -2 7 -3 276.692 20.2182 1 2 -7 -3 242.638 20.4137 1 -7 2 3 281.982 19.4795 1 -7 3 2 267.071 19.5829 1 2 -7 3 269.867 19.7552 1 -3 7 -2 262.705 20.1986 1 4 -7 1 248.685 18.3446 1 -7 1 4 230.704 17.9015 1 -1 -7 4 237.509 18.2593 1 -1 7 -4 265.203 18.8162 1 -7 4 1 229.402 18.1893 1 -4 7 -1 255.716 18.7822 1 1 -7 4 249.057 18.3128 1 4 -7 -1 244.78 18.3538 1 -7 3 4 168.925 11.6506 1 3 4 -7 137.619 11.4015 1 -3 -7 4 136.222 11.5668 1 -4 7 3 159.415 13.1644 1 4 -3 -7 150.804 13.4733 1 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1 -11 0 128.517 11.4916 1 0 11 1 129.529 16.5084 1 0 -11 1 157.331 11.6294 1 -2 -11 -1 87.3561 10.5747 1 -1 11 -2 123.68 11.3329 1 1 -11 -2 106.237 9.62103 1 -1 -11 2 124.045 9.26559 1 2 11 -1 96.3834 13.5619 1 2 -11 1 122.076 8.92179 1 -2 11 1 106.161 12.0088 1 -1 -11 -2 92.3064 11.5975 1 1 11 -2 108.34 11.6645 1 2 -11 -1 89.2051 8.95171 1 -1 11 2 93.2281 13.2622 1 -2 11 -1 119.092 11.0881 1 1 -11 2 116.391 8.73069 1 0 -11 3 123.389 10.1762 1 3 -11 0 133.478 10.3991 1 0 11 -3 130.244 12.6147 1 -3 11 0 121.369 12.1699 1 0 -11 -3 138.722 13.335 1 -3 11 2 25.8711 6.32493 1 3 -11 2 37.5921 3.43679 1 -2 -11 3 35.6014 3.88795 1 -2 11 -3 35.3981 5.41187 1 2 11 -3 36.9199 8.08205 1 -3 11 -2 29.8471 5.09253 1 2 -11 3 34.9391 3.3689 1 1 -11 -4 4.34013 3.40381 1 -1 11 -4 5.90088 3.65049 1 -1 -11 4 4.46684 1.44511 1 -4 -11 -1 7.23037 6.8948 1 4 -11 1 6.1 1.40019 1 -4 11 1 5.57033 3.83725 1 -4 -11 1 2.76769 3.39379 1 4 -11 -1 3.86164 1.50678 1 1 -11 4 6.76727 1.41262 1 -1 -11 -4 1.41057 5.01762 1 1 11 -4 6.21941 3.95933 1 -4 11 -1 4.1643 3.12562 1 -11 3 4 115.991 8.86618 1 -4 11 3 87.8107 12.5395 1 -3 11 -4 114.102 10.2819 1 4 -11 3 113.805 8.8453 1 -3 -11 4 111.16 9.23151 1 -11 4 3 117.153 8.96435 1 3 -11 4 115.553 8.87951 1 -4 11 -3 105.059 10.0757 1 -5 11 0 68.2254 8.02592 1 5 -11 0 75.1133 6.05236 1 0 -11 5 71.0544 5.94649 1 0 11 -5 76.6768 7.91641 1 -11 0 5 67.5778 5.42353 1 -2 11 -5 92.8043 8.68156 1 5 -11 2 98.2543 7.3352 1 -11 2 5 83.2868 7.14257 1 -5 11 2 85.3172 10.418 1 -2 -11 5 86.0507 7.23903 1 5 -11 -2 91.7393 7.44821 1 2 -11 5 98.6111 7.35451 1 -5 11 -2 87.4405 8.68394 1 2 11 -5 88.4726 9.73555 1 -5 -11 2 75.0047 9.71533 1 4 -11 -5 40.4961 5.4299 1 -4 11 -5 57.0871 5.97724 1 -11 4 5 51.2455 5.08983 1 -5 11 -4 52.6255 5.79631 1 5 4 -11 48.8783 4.58872 1 4 11 -5 42.9535 8.15079 1 5 -11 -4 49.8663 5.00053 1 -11 5 4 57.398 5.37358 1 6 -11 1 64.0763 5.34568 1 -6 11 1 55.8744 7.52479 1 -1 11 -6 59.8326 6.821 1 -1 -11 6 63.4094 5.42065 1 -6 11 -1 58.7896 7.15107 1 6 -11 -1 66.6883 5.52872 1 1 11 -6 65.8014 7.35785 1 1 -11 6 67.1348 5.45786 1 -11 3 6 64.8858 6.84454 1 -6 11 3 46.8283 8.15361 1 -3 11 -6 70.1567 6.86845 1 3 -11 -6 58.5632 7.04158 1 -11 6 3 70.6471 6.28035 1 3 11 -6 64.2646 7.94488 1 -6 11 -3 65.6487 6.86866 1 6 3 -11 66.2043 5.25958 1 6 -11 -3 67.1043 5.6345 1 -11 -3 6 53.6593 4.76417 1 5 6 -11 23.1587 3.18675 1 -11 5 6 14.8803 4.22339 1 -5 -11 6 22.2394 2.6678 1 -6 -11 5 24.4909 3.17003 1 -11 -5 6 20.1356 2.63368 1 5 11 -6 12.53 6.89992 1 6 -11 -5 20.7063 2.87285 1 6 5 -11 28.3071 3.60903 1 -11 6 5 18.3368 4.07714 1 0 11 -7 58.9593 6.55114 1 7 -11 0 62.8949 5.04858 1 -7 11 0 45.4663 6.37536 1 -2 11 -7 37.8517 4.80889 1 7 -2 -11 32.3308 3.22346 1 -2 -11 7 34.028 3.14733 1 -7 11 2 28.5818 5.90308 1 -11 7 2 26.479 3.62073 1 2 11 -7 32.2736 5.36345 1 -7 11 -2 27.6632 4.38586 1 -4 -11 7 84.3371 6.83293 1 7 -4 -11 79.5786 7.184 1 4 11 -7 74.6444 10.3949 1 7 -11 -4 89.4751 7.03003 1 -11 6 7 2.29047 10.2739 1 6 -11 -7 2.53462 1.97103 1 -11 -7 6 3.56733 2.01874 1 6 7 -11 3.22692 2.83427 1 -7 11 6 0.48647 11.9054 1 -6 -11 7 4.74607 1.45811 1 7 -6 -11 5.72876 2.52252 1 7 6 -11 2.90675 3.24608 1 6 11 -7 1.55697 6.86882 1 7 -11 -6 3.18538 1.72702 1 -7 -11 6 5.58459 1.7192 1 6 -7 -11 1.36479 2.5905 1 -11 7 6 2.91632 4.86572 1 -11 -6 7 4.65019 1.19244 1 -8 11 1 28.8907 5.15007 1 -1 11 -8 30.3536 5.03351 1 8 -11 -1 38.1338 3.49913 1 1 11 -8 43.2042 5.56751 1 -8 11 -1 30.8555 4.66073 1 -3 -11 8 2.56472 1.25307 1 3 -11 -8 0.02049 3.24705 1 -8 11 3 0.39266 4.11437 1 8 -3 -11 1.10169 0.89865 1 3 8 -11 0.48555 2.05736 1 3 11 -8 1.30527 3.4984 1 -11 8 3 1.2031 2.78229 1 -8 -11 3 1.45119 3.82595 1 8 -11 -3 2.82376 1.40176 1 -11 -8 5 -0.4036 2.92468 1 -8 11 5 0.03866 7.07857 1 5 -11 -8 0.32028 2.48679 1 8 -5 -11 0.19798 1.35314 1 -5 -11 8 0.72422 1.17399 1 8 5 -11 1.38196 6.15667 1 -11 8 5 1.28984 3.83339 1 -8 -11 5 0.07183 2.22213 1 5 11 -8 0.96912 4.76131 1 8 -11 -5 0.44764 1.24504 1 -9 11 0 14.4875 3.78321 1 0 11 -9 17.1414 3.76226 1 -9 11 2 9.78664 4.17409 1 -11 9 2 9.4425 3.03539 1 2 11 -9 18.5239 4.59161 1 -11 -9 4 7.73068 5.2937 1 -9 11 4 9.02293 5.59375 1 -9 -11 4 8.94101 3.97911 1 4 11 -9 13.9677 5.05396 1 -11 9 4 7.92483 4.14357 1 -10 11 1 2.89902 3.85871 1 -11 10 1 1.73312 2.4789 1 1 11 -10 3.1571 3.11975 1 -10 11 3 5.15949 4.64265 1 3 10 -11 9.83225 3.50857 1 -11 10 3 4.36773 4.03839 1 3 11 -10 10.805 4.06205 1 0 12 0 501.027 41.7106 1 1 12 1 46.6035 14.8523 1 1 12 -1 43.102 8.73037 1 -1 12 -1 47.5078 7.80438 1 -1 12 1 52.6562 9.63071 1 1 -12 1 64.8916 5.39671 1 2 12 0 67.9917 16.2105 1 0 -12 2 82.9727 7.00181 1 2 -12 0 79.1596 6.79943 1 -2 12 0 71.5989 9.3501 1 -2 12 -2 53.1491 7.38149 1 2 12 -2 54.6011 10.5843 1 2 -12 -2 55.0171 5.81903 1 1 -12 -3 48.6981 6.28279 1 3 12 -1 35.1493 13.9326 1 -3 12 1 43.887 7.84104 1 -1 -12 3 58.1587 4.95538 1 -1 12 -3 51.298 7.22083 1 3 -12 1 58.0829 4.82187 1 -1 -12 -3 39.5694 7.77258 1 -1 12 3 29.2629 12.2857 1 1 -12 3 56.5784 4.77322 1 1 12 -3 47.2316 7.85284 1 -3 12 -1 57.7279 7.65266 1 3 -12 -1 51.8485 4.94546 1 -3 12 -3 35.6432 5.83512 1 -3 -12 3 39.2231 4.10762 1 -3 12 3 20.8263 9.2294 1 3 -12 -3 27.6782 3.991 1 -4 12 0 316.194 29.7964 1 4 -12 0 407.029 27.8638 1 0 12 -4 378.915 30.139 1 0 -12 4 381.908 27.7447 1 4 12 -2 17.4982 13.5279 1 -2 12 -4 24.8006 4.86037 1 -4 12 2 19.4811 6.08924 1 4 -12 2 31.1573 3.01276 1 -2 -12 4 28.8425 3.07236 1 -4 -12 2 18.9073 4.13124 1 2 -12 4 29.2574 2.8871 1 -4 12 -2 24.9214 4.76686 1 2 12 -4 21.0841 6.108 1 4 -12 -2 26.9697 3.34666 1 -12 1 5 67.3797 5.5761 1 5 -12 1 73.0652 6.03219 1 -1 -12 5 67.9095 5.91925 1 -1 12 -5 72.9927 8.43483 1 1 12 -5 64.0737 8.73222 1 5 -12 -1 77.3286 6.15833 1 -5 12 -1 64.6629 8.1686 1 1 -12 5 68.4786 5.94794 1 -3 12 -5 51.523 6.30289 1 5 -12 3 60.3024 4.85286 1 -5 12 3 41.5735 10.1632 1 -3 -12 5 60.8685 5.14803 1 3 -12 -5 51.3023 6.43296 1 -12 3 5 56.2046 5.30224 1 -12 5 3 53.8796 5.21047 1 -5 12 -3 51.0035 6.47111 1 5 -12 -3 51.6797 5.21316 1 3 12 -5 45.4443 8.09251 1 3 -12 5 58.0658 4.87498 1 -12 5 5 36.6971 4.5789 1 5 12 -5 29.0629 9.67412 1 -5 12 -5 28.7492 5.02008 1 5 -12 -5 38.0782 4.17631 1 -6 12 0 10.0176 4.19339 1 0 -12 6 14.6233 2.0382 1 0 12 -6 12.1041 4.0779 1 -12 2 6 51.4677 6.42114 1 -6 12 2 52.8834 8.53308 1 -2 -12 6 66.9028 5.56374 1 -2 12 -6 60.3941 7.12487 1 6 -12 2 76.7321 5.68048 1 -6 12 -2 61.701 7.37902 1 6 -12 -2 70.2815 5.62866 1 2 12 -6 62.871 8.42309 1 -4 -12 6 75.2831 6.34434 1 -12 -4 6 68.8869 6.14871 1 6 -12 -4 81.9787 6.711 1 6 4 -12 80.0217 6.61697 1 -12 6 4 68.9419 7.3637 1 -12 6 6 0.45631 3.76731 1 6 12 -6 0.25871 5.57835 1 -6 12 6 0.27384 5.18062 1 6 6 -12 2.07243 2.28679 1 -12 -6 6 1.20355 1.88761 1 -6 -12 6 2.288 1.63935 1 6 -12 -6 1.68891 1.96514 1 -7 12 1 2.7358 3.91796 1 -1 12 -7 3.62275 3.16707 1 -1 -12 7 4.62891 1.40314 1 7 1 -12 2.55362 0.87998 1 -7 -12 1 1.52874 7.38028 1 -7 12 -1 3.94126 4.1107 1 7 -12 -1 4.94612 1.50635 1 1 12 -7 4.60896 4.10528 1 -3 -12 7 30.3503 3.08078 1 7 -3 -12 24.9149 3.72645 1 3 12 -7 25.6802 6.20079 1 7 -12 -3 30.1863 3.12583 1 -12 7 3 20.0729 3.60937 1 7 3 -12 28.9552 3.03296 1 -5 -12 7 18.1512 2.33652 1 7 -5 -12 14.1855 3.12611 1 -12 5 7 15.1919 11.0251 1 -7 12 5 5.27644 9.2415 1 7 5 -12 17.062 3.52831 1 -7 -12 5 21.867 3.45955 1 5 12 -7 7.68087 5.92591 1 -8 12 0 83.6226 9.58671 1 0 12 -8 110.641 10.0145 1 -8 12 2 3.56982 4.61122 1 -8 -12 2 6.70765 6.64108 1 2 12 -8 8.43962 4.45179 1 -8 12 -2 5.83016 2.98103 1 -12 8 2 5.54063 2.50122 1 8 -4 -12 73.4894 6.49396 1 4 -12 -8 68.286 8.61027 1 -4 -12 8 83.9639 6.33651 1 4 8 -12 77.3517 7.84689 1 4 12 -8 73.9686 10.1809 1 -9 12 1 3.21079 4.56349 1 1 12 -9 4.54968 3.6356 1 -9 12 -1 5.18437 3.50835 1 0 13 1 8.62911 6.05746 1 -1 13 0 19.378 8.24674 1 0 13 -1 18.8456 7.67557 1 0 -13 1 18.8556 3.0802 1 1 13 0 8.12449 6.38485 1 2 13 -1 8.26731 6.66201 1 -2 -13 -1 9.99812 4.4623 1 -1 13 -2 11.4079 6.0063 1 -2 13 1 16.2884 8.22048 1 -2 13 -1 6.95819 6.47745 1 1 13 -2 14.594 7.29869 1 -1 -13 -2 9.08691 4.85866 1 -1 13 2 7.81209 6.71857 1 0 -13 -3 17.2728 5.23449 1 3 -13 0 16.9658 2.67412 1 0 13 -3 15.0464 6.22011 1 0 -13 3 20.8018 2.661 1 -3 13 0 13.9675 6.57125 1 -3 13 2 26.6894 9.51816 1 -2 13 -3 38.0794 6.42915 1 3 -13 2 43.4082 3.93739 1 -2 -13 3 48.5636 4.58327 1 2 -13 3 43.329 4.02914 1 -3 13 -2 38.7953 6.7617 1 -2 13 3 20.5595 11.1513 1 -1 -13 4 67.3182 5.72289 1 -1 13 -4 53.0981 7.93152 1 4 -13 1 64.2069 5.45939 1 -4 13 1 47.7233 9.41994 1 1 13 -4 59.7658 9.9094 1 1 -13 4 71.5319 5.66165 1 4 -13 -1 62.8537 5.7424 1 4 -13 3 43.9825 3.87774 1 -3 -13 4 44.4826 4.44398 1 -3 13 -4 35.9258 6.36779 1 3 13 -4 36.9399 10.2093 1 -3 13 4 19.9926 13.8315 1 -4 13 -3 32.3553 5.78558 1 -4 -13 3 35.3051 4.89505 1 3 -13 4 46.9639 4.00774 1 0 13 -5 1.07715 4.25317 1 -5 -13 0 0.78983 5.69695 1 0 -13 -5 -0.3998 4.75718 1 -5 13 0 0.3671 4.53472 1 0 -13 5 0.76402 1.31253 1 5 -13 0 0.40987 1.27305 1 -2 13 -5 88.6126 9.79639 1 5 -13 2 86.7106 6.95648 1 2 -13 -5 68.7837 8.97311 1 -2 -13 5 88.4347 7.05762 1 -13 2 5 84.7449 7.01422 1 2 13 -5 73.6669 10.7177 1 5 -13 -2 90.1923 7.19735 1 2 -13 5 81.466 6.83402 1 4 -13 -5 17.4539 3.44034 1 -4 13 -5 18.1925 4.55289 1 -4 -13 5 26.5913 2.98944 1 5 13 -4 14.7077 14.4854 1 -5 13 4 6.98633 9.10308 1 -13 4 5 19.939 3.62551 1 -5 -13 4 26.0576 3.69484 1 -5 13 -4 14.0892 4.30272 1 -13 5 4 19.1699 3.36171 1 5 -13 -4 23.2122 3.08482 1 4 13 -5 14.0029 8.28825 1 6 -13 1 21.9401 2.55357 1 -6 13 1 12.007 5.81559 1 -1 -13 6 24.3703 2.63557 1 -1 13 -6 19.5366 4.88901 1 6 -13 -1 25.8688 2.76759 1 1 -13 6 22.8599 2.66038 1 -6 -13 1 19.4672 7.2088 1 1 13 -6 17.8382 5.95391 1 -6 13 -1 14.3433 4.74868 1 -6 13 3 4.89514 6.69784 1 3 -13 -6 7.49334 3.45603 1 -13 3 6 5.86812 2.78644 1 -3 13 -6 7.27988 3.57359 1 3 13 -6 8.49449 6.40931 1 -6 -13 3 9.10438 3.72742 1 -6 13 -3 6.92616 3.81605 1 -5 -13 6 1.00444 1.51135 1 -13 5 6 0.17515 3.84024 1 5 -13 -6 0.14235 2.13509 1 -6 13 5 0.68304 6.1379 1 -6 -13 5 1.05392 1.91527 1 6 -13 -5 0.88228 1.84185 1 5 13 -6 0.90496 7.99928 1 6 5 -13 1.40765 2.04558 1 -13 6 5 0.75565 3.13701 1 -13 -5 6 0.59156 1.66809 1 7 -13 0 22.5047 2.66374 1 0 13 -7 14.6249 4.85769 1 0 -13 7 21.3984 2.55195 1 -2 -13 7 29.8473 2.9614 1 -2 13 -7 22.3834 4.94594 1 -7 13 2 15.8699 6.48548 1 2 13 -7 26.048 6.298 1 7 2 -13 26.8204 2.78849 1 7 -13 -2 32.7887 3.15896 1 -7 13 -2 19.1426 4.98368 1 0 -14 0 5.10386 2.67099 1 0 14 0 5.18365 9.27067 1 1 -14 1 66.8135 6.43309 1 -1 -14 1 71.7172 7.20081 1 1 -14 -1 68.6625 7.01882 1 -2 14 0 18.9676 6.93696 1 0 14 -2 25.5358 7.0641 1 2 14 0 21.4235 13.1917 1 2 -14 -2 194.892 14.8742 1 -2 -14 -2 162.152 17.8037 1 3 14 -1 13.3851 8.99911 1 -1 14 -3 31.7468 7.02831 1 -3 14 1 29.1934 10.3988 1 -3 14 -1 24.2026 7.31492 1 1 14 -3 24.229 7.07269 1 -3 14 3 0.59546 6.48675 1 -3 -14 3 8.29147 2.6368 1 3 -14 -3 3.78663 2.38061 1 -3 14 -3 3.86425 4.66555 1 3 14 -3 3.28555 9.54741 1 4 -14 0 35.4467 3.67702 1 0 -14 4 35.0396 3.66897 1 2 -14 -4 16.5945 4.22062 1 -2 14 -4 15.2598 5.60431 1 -4 14 2 11.8133 8.92191 1 4 -14 2 22.2294 2.606 1 -2 -14 4 23.9204 2.92314 1 -4 14 -2 13.1856 5.493 1 2 -14 4 22.8835 2.70664 1 4 -14 -2 22.5451 2.94589 1 2 14 -4 10.7245 6.87898 1 4 14 -4 6.35669 7.02218 1 -4 14 4 4.46589 11.4214 1 -4 14 -4 8.76408 4.21892 1 -1 -14 5 2.02735 1.42373 1 1 -14 -5 0.91794 4.62455 1 -5 14 1 1.2052 5.38868 1 5 -14 1 2.85599 1.43767 1 -1 14 -5 1.6149 4.45794 1 5 -14 -1 2.26985 1.5227 1 -5 14 -1 0.88164 4.8243 1 -5 -14 1 0.13661 4.96996 1 1 -14 5 4.34828 1.6315 1 1 14 -5 1.33896 5.64899 1 -14 3 5 3.55768 2.01953 1 -3 -14 5 8.68362 2.03989 1 -5 14 3 1.47438 7.02009 1 -3 14 -5 6.22327 4.24762 1 3 -14 -5 4.98343 2.92823 1 5 -14 3 8.7315 1.75429 1 -5 14 -3 3.88259 4.05063 1 5 -14 -3 8.73057 2.16231 1 3 14 -5 2.45507 8.36559 1 3 -14 5 6.53716 1.57276 1 -2 -14 6 120.944 9.84626 1 2 -14 6 115.192 9.74772 1 6 -14 -2 132.517 10.0405 1 1 15 0 0.90919 11.3235 1 -1 15 0 0.82381 6.95023 1 0 15 1 2.2134 14.4638 1 -1 -15 0 2.0714 2.94499 1 0 -15 1 3.29494 2.21256 1 0 -15 -1 1.13001 2.7346 1 1 -15 0 3.96799 2.48772 1 0 15 -1 1.92221 7.50565 1 2 15 -1 4.17746 12.4769 1 -2 15 1 2.50323 8.73252 1 -1 -15 2 8.71099 2.81496 1 -1 15 -2 4.47154 6.95355 1 1 -15 -2 5.25191 3.03237 1 -2 -15 -1 4.07934 4.28435 1 -2 -15 1 5.78077 3.32584 1 -2 15 -1 6.08447 7.00973 1 1 15 -2 4.07294 8.33821 1 2 -15 -1 9.12526 2.77243 1 -1 15 2 -0.6001 17.3978 1 -1 -15 -2 3.93058 3.99444 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 109.19(16) . 40_444 ? N1 Co1 N1 109.20(16) 40_444 2_545 ? N1 Co1 N1 110.0(3) . 2_545 ? N1 Co1 N1 109.20(16) . 39_544 ? N1 Co1 N1 110.0(3) 40_444 39_544 ? N1 Co1 N1 109.20(16) 39_544 2_545 ? C2 N1 Co1 127.8(5) . . ? C3 N1 Co1 126.8(4) . . ? C3 N1 C2 105.4(7) . . ? N1 C2 N1 111.7(9) 20_544 . ? N1 C2 C1 124.1(5) . . ? N1 C2 C1 124.1(5) 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 C3 108.8(4) . 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 1.994(5) . ? Co1 N1 1.994(5) 39_544 ? Co1 N1 1.994(5) 2_545 ? Co1 N1 1.994(5) 40_444 ? N1 C2 1.365(8) . ? N1 C3 1.357(7) . ? C2 C1 1.496(14) . ? C1 H1A 1.0831 . ? C1 H1B 1.0831 . ? C1 H1C 1.0831 . ? C3 C3 1.384(13) 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 179.6(3) . . . 20_544 ? Co1 N1 C2 C1 2.0(14) . . . . ? Co1 N1 C3 C3 -179.3(4) . . . 20_544 ? C2 N1 C3 C3 -0.5(6) . . . 20_544 ? C3 N1 C2 N1 0.9(11) . . . 20_544 ? C3 N1 C2 C1 -176.7(10) . . . . ? 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 -0.013 -0.006 -0.004 2507 458 ' ' loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 0 0 2 2.380 0 3 7 9.098