#------------------------------------------------------------------------------ #$Date: 2021-04-23 04:47:44 +0300 (Fri, 23 Apr 2021) $ #$Revision: 264439 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707184.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_7707184 loop_ _publ_author_name 'Zenno, Hikaru' 'Kobayashi, Fumiya' 'Nakamura, Masaaki' 'Sekine, Yoshihiro' 'Lindoy, Leonard F.' 'Hayami, Shinya' _publ_section_title ; Hydrogen Bond-Induced Abrupt Spin Crossover Behaviour in 1-D Cobalt(II) Complexes - the Key Role of Solvate Water Molecules ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT01069G _journal_year 2021 _chemical_formula_moiety 'C20 H14 Cl2 Co N4, H4 O2' _chemical_formula_sum 'C20 H18 Cl2 Co N4 O2' _chemical_formula_weight 476.21 _space_group_crystal_system orthorhombic _space_group_IT_number 54 _space_group_name_Hall '-P 2a 2ac' _space_group_name_H-M_alt 'P c c a' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2020-11-14 _audit_creation_method ; Olex2 1.3 (compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145) ; _audit_update_record ; 2021-01-28 deposited with the CCDC. 2021-04-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.1222(8) _cell_length_b 7.8437(8) _cell_length_c 21.7183(17) _cell_measurement_reflns_used 2916 _cell_measurement_temperature 173 _cell_measurement_theta_max 29.3240 _cell_measurement_theta_min 3.2530 _cell_volume 1894.7(3) _computing_cell_refinement 'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 173 _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -78.00 -51.00 0.50 7.76 -- 5.00 45.00 169.56 54 2 \w 41.00 72.00 0.50 7.76 -- 5.00 45.00 169.56 62 3 \w -42.00 -17.00 0.50 7.76 -- 5.00 45.00 30.00 50 4 \w -34.00 35.00 0.50 7.76 -- 5.00 45.00 169.56 138 5 \w -97.00 68.00 0.50 7.76 -- -8.90 45.00 90.00 330 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB AFC10 (RCD3): fixed-chi single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0141558000 _diffrn_orient_matrix_UB_12 -0.0487687000 _diffrn_orient_matrix_UB_13 0.0265457000 _diffrn_orient_matrix_UB_21 0.0210604000 _diffrn_orient_matrix_UB_22 -0.0672526000 _diffrn_orient_matrix_UB_23 -0.0190251000 _diffrn_orient_matrix_UB_31 0.0585705000 _diffrn_orient_matrix_UB_32 0.0354839000 _diffrn_orient_matrix_UB_33 0.0005311000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0677 _diffrn_reflns_av_unetI/netI 0.0354 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 15667 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.373 _diffrn_reflns_theta_min 2.597 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.214 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.24882 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear dark orange' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.669 _exptl_crystal_description needle _exptl_crystal_F_000 972 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.004 _refine_diff_density_min -0.413 _refine_diff_density_rms 0.099 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.237 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 141 _refine_ls_number_reflns 1939 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.237 _refine_ls_R_factor_all 0.0665 _refine_ls_R_factor_gt 0.0554 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+4.0046P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1202 _refine_ls_wR_factor_ref 0.1240 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1706 _reflns_number_total 1939 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01069g2.cif _cod_data_source_block 190424_pyterpy_cocl_2h2o _cod_database_code 7707184 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula 'Co C N Cl' _chemical_oxdiff_usercomment 123K _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 0.888 _shelx_estimated_absorpt_t_min 0.793 _diffrn_oxdiff_ac4_digest_frames ; 0166df19e283da73f7fbd59bdcd003213c006347f4e ; _diffrn_oxdiff_ac4_digest_hkl ; 01d34b120f8894a8c0d9cf360176fdb2457a4f ; _reflns_odcompleteness_completeness 99.87 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All O(H,H) groups 2. Others Fixed Sof: H2A(0.5) H2B(0.5) H1A(0.5) H1B(0.5) 3.a Free rotating group: O2(H2A,H2B), O1(H1A,H1B) 3.b Aromatic/amide H refined with riding coordinates: C7(H7), C3(H3), C4(H4), C10(H10), C11(H11), C2(H2), C1(H1) ; _shelx_res_file ; 190424_pyterpy_cocl_2h2o.res created by SHELXL-2014/7 TITL 190424_pyterpy_cocl_2h2o_a.res in Pcca REM Old TITL 190424_Pyterpy_CoCl_2H2O in Pcca REM SHELXT solution in Pcca REM R1 0.111, Rweak 0.009, Alpha 0.045, Orientation as input REM Formula found by SHELXT: C20 N6 Cl2 Co CELL 0.71073 11.1222 7.8437 21.7183 90 90 90 ZERR 4 0.0008 0.0008 0.0017 0 0 0 LATT 1 SYMM 0.5-X,-Y,+Z SYMM -X,+Y,0.5-Z SYMM 0.5+X,-Y,0.5-Z SFAC C H Cl Co N O UNIT 80 72 8 4 16 8 L.S. 10 PLAN 10 SIZE 0.2 0.1 0.1 TEMP -100.15 CONF list 4 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.046700 4.004600 FVAR 0.27873 CO1 4 0.750000 0.500000 0.633005 10.50000 0.00945 0.02642 = 0.00964 0.00000 0.00000 -0.00157 CL1 3 0.608072 0.765621 0.622858 11.00000 0.01293 0.02472 = 0.01711 0.00129 -0.00033 0.00033 AFIX 6 O2 6 0.750000 0.000000 0.524733 10.50000 0.02230 0.03512 = 0.02351 0.00000 0.00000 -0.00487 H2A 2 0.715695 -0.059679 0.552282 10.50000 -1.50000 H2B 2 0.794992 0.067917 0.544724 10.50000 -1.50000 AFIX 0 N3 5 0.750000 0.500000 0.223590 10.50000 0.00896 0.02139 = 0.01443 0.00000 0.00000 0.00613 AFIX 6 O1 6 0.750000 1.000000 0.726361 10.50000 0.03863 0.03962 = 0.03045 0.00000 0.00000 -0.00933 H1A 2 0.798387 1.033968 0.698661 10.50000 -1.50000 H1B 2 0.715417 0.913816 0.710579 10.50000 -1.50000 AFIX 0 N1 5 0.612282 0.344625 0.620441 11.00000 0.01065 0.02962 = 0.01260 0.00006 0.00018 0.00410 N2 5 0.750000 0.500000 0.547534 10.50000 0.01046 0.02315 = 0.01476 0.00000 0.00000 -0.00296 C6 1 0.666221 0.409079 0.517743 11.00000 0.00818 0.01942 = 0.01617 0.00041 -0.00019 0.00210 C7 1 0.664280 0.405398 0.454186 11.00000 0.01214 0.02110 = 0.01453 -0.00048 -0.00107 0.00159 AFIX 43 H7 2 0.605664 0.339663 0.433004 11.00000 -1.20000 AFIX 0 C9 1 0.750000 0.500000 0.353035 10.50000 0.01115 0.02483 = 0.01447 0.00000 0.00000 0.00598 C5 1 0.585327 0.318639 0.560218 11.00000 0.01026 0.02196 = 0.01649 0.00295 0.00120 0.00237 C3 1 0.424005 0.133171 0.586800 11.00000 0.00935 0.02554 = 0.02458 0.00045 -0.00022 -0.00059 AFIX 43 H3 2 0.359229 0.060782 0.575424 11.00000 -1.20000 AFIX 0 C4 1 0.491962 0.214559 0.542357 11.00000 0.01140 0.02324 = 0.01793 0.00065 -0.00053 0.00165 AFIX 43 H4 2 0.474424 0.198840 0.499925 11.00000 -1.20000 AFIX 0 C8 1 0.750000 0.500000 0.421253 10.50000 0.00919 0.02418 = 0.01485 0.00000 0.00000 0.00204 C10 1 0.667024 0.405253 0.319569 11.00000 0.01410 0.03452 = 0.01703 -0.00045 0.00167 -0.00876 AFIX 43 H10 2 0.608568 0.338217 0.340331 11.00000 -1.20000 AFIX 0 C11 1 0.669917 0.408977 0.256081 11.00000 0.01533 0.03702 = 0.01614 -0.00248 0.00039 -0.00654 AFIX 43 H11 2 0.612113 0.343594 0.234184 11.00000 -1.20000 AFIX 0 C2 1 0.452144 0.159146 0.648376 11.00000 0.01730 0.02374 = 0.02099 0.00459 0.00462 0.00157 AFIX 43 H2 2 0.407145 0.104574 0.679902 11.00000 -1.20000 AFIX 0 C1 1 0.546299 0.265265 0.662869 11.00000 0.01358 0.02822 = 0.01707 0.00142 0.00057 0.00186 AFIX 43 H1 2 0.565196 0.282835 0.705053 11.00000 -1.20000 AFIX 0 HKLF 4 REM 190424_pyterpy_cocl_2h2o_a.res in Pcca REM R1 = 0.0554 for 1706 Fo > 4sig(Fo) and 0.0665 for all 1939 data REM 141 parameters refined using 0 restraints END WGHT 0.0467 4.0043 REM Highest difference peak 1.004, deepest hole -0.413, 1-sigma level 0.099 Q1 1 0.7499 0.6225 0.6318 11.00000 0.05 1.00 Q2 1 0.6079 0.8862 0.6205 11.00000 0.05 0.72 Q3 1 0.6031 0.6433 0.6188 11.00000 0.05 0.59 Q4 1 0.7520 0.5678 0.5895 11.00000 0.05 0.54 Q5 1 0.6012 0.7403 0.5853 11.00000 0.05 0.46 Q6 1 0.4679 0.0405 0.6424 11.00000 0.05 0.38 Q7 1 0.7419 0.4157 0.3332 11.00000 0.05 0.37 Q8 1 0.6735 0.4985 0.4411 11.00000 0.05 0.34 Q9 1 0.5624 0.2225 0.5581 11.00000 0.05 0.33 Q10 1 0.4525 0.2669 0.6507 11.00000 0.05 0.32 ; _shelx_res_checksum 118 _shelx_hkl_file ; 0 0 -3 -0.47 1.50 0 0 4 2698.52 102.62 0 0 -4 2821.03 102.44 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191.15 9.37 -8 -6 0 169.58 8.17 -8 -6 0 154.99 11.85 8 -6 0 240.50 14.35 -8 -6 0 242.01 11.46 8 -6 0 220.21 12.96 8 -6 -1 -2.55 7.20 8 -6 1 3.97 7.62 -8 -6 -1 15.11 4.37 -8 -6 1 21.86 3.75 -8 -6 -1 19.51 2.78 -8 -6 1 9.11 8.02 -8 -6 1 28.17 3.67 8 -6 -1 11.66 7.93 8 -6 1 19.14 8.17 -8 -6 1 10.16 5.64 -8 -6 -1 12.92 5.95 8 -6 -2 -5.73 6.99 -8 -6 -2 4.41 4.43 -8 -6 2 12.39 2.97 -8 -6 -2 4.01 2.02 -8 -6 2 8.95 3.57 8 -6 -2 7.52 7.68 8 -6 2 2.51 7.77 -8 -6 2 0.11 5.10 -8 -6 -2 11.55 5.77 8 -6 -3 -6.51 6.91 -8 -6 -3 -2.58 4.69 -8 -6 3 9.12 2.65 -8 -6 3 8.18 3.88 -8 -6 3 6.54 4.63 8 -6 3 0.28 7.83 -8 -6 -3 4.28 5.47 -8 -6 -4 -7.93 5.25 -8 -6 4 2.79 2.27 -8 -6 4 7.72 4.21 -8 -6 4 1.38 3.75 8 -6 4 -6.00 8.01 -8 -6 -4 -3.05 5.11 -8 -6 -5 -1.42 5.18 -8 -6 5 2.30 1.33 -8 -6 5 1.68 1.95 -8 -6 5 11.49 4.54 8 -6 5 16.10 8.42 -8 -6 -5 4.37 5.18 -8 -6 -6 2.53 5.54 -8 -6 6 20.05 4.96 -8 6 6 3.60 6.54 8 -6 6 7.48 8.12 -8 -6 -7 -5.84 5.87 -8 6 7 2.45 6.55 -8 -6 7 15.86 5.23 8 -6 7 10.39 8.37 -8 -6 -8 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141.06 11.41 -9 -6 10 179.77 11.05 9 -6 -10 174.18 13.45 9 -6 10 156.45 22.13 9 -6 10 201.19 14.82 -9 6 10 180.73 12.13 -9 -6 -11 11.73 7.14 9 -6 -11 19.73 8.88 -9 -6 11 33.74 7.38 -9 6 11 26.91 7.46 9 -6 11 32.19 10.08 -9 -6 -12 -2.95 7.00 -9 6 12 17.41 7.02 -9 -6 12 15.98 7.27 9 -6 -12 10.86 8.93 9 -6 12 7.89 9.57 -10 -6 0 171.16 9.74 -10 -6 -1 19.36 5.73 -10 -6 1 17.62 4.72 10 -6 1 30.76 9.73 -10 -6 -2 -0.78 5.66 -10 -6 2 6.67 3.79 -10 -6 2 7.00 4.27 10 -6 2 4.52 9.00 -10 -6 -3 -1.51 5.99 -10 -6 3 13.00 4.63 10 -6 3 17.13 9.71 -10 -6 -4 152.13 10.91 -10 -6 4 171.18 9.27 10 -6 4 191.17 14.89 10 -6 -4 189.89 13.66 -10 -6 -5 -1.89 6.32 10 -6 -5 12.39 9.20 -10 6 5 -7.38 8.23 -10 -6 5 28.61 5.65 10 -6 -5 3.66 8.65 10 -6 5 9.77 9.42 -10 -6 -6 -4.74 6.57 10 -6 -6 11.10 9.16 -10 -6 6 5.83 5.37 -10 6 6 -7.82 8.02 10 -6 -6 6.40 8.26 10 -6 6 1.31 9.19 -10 6 7 5.58 7.84 -10 -6 -7 2.26 6.58 -10 -6 7 9.11 5.73 10 -6 -7 3.64 8.74 10 -6 7 -3.60 9.24 -10 -6 -8 168.63 12.03 -10 -6 8 190.47 11.04 10 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23.48 9.50 -2 8 -2 7.88 4.05 -2 8 -2 -2.68 7.23 -2 -8 -2 11.79 5.58 -2 -8 2 8.44 5.11 2 -8 -2 -4.59 6.90 2 -8 2 10.96 6.79 2 8 3 6.67 6.31 2 8 -3 10.63 4.85 -2 8 3 18.26 9.66 -2 8 -3 7.49 4.03 -2 8 -3 -7.50 7.08 -2 -8 -3 1.83 5.58 2 -8 -3 -1.39 7.02 -2 -8 3 4.85 4.99 2 -8 3 2.04 6.29 -2 -8 3 5.59 8.49 2 8 4 8.24 6.47 2 8 -4 13.68 4.71 -2 8 4 22.91 10.36 -2 8 4 4.90 3.86 -2 8 -4 14.77 4.24 -2 -8 -4 8.61 5.78 -2 8 -4 6.20 6.85 2 -8 -4 6.76 6.93 2 -8 4 21.25 12.72 -2 -8 4 5.72 4.86 2 -8 4 9.69 6.59 -2 -8 4 9.19 8.88 2 8 5 6.01 6.60 -2 -8 5 2.04 8.79 2 8 -5 8.98 4.44 -2 8 5 15.09 10.68 -2 8 -5 7.91 4.05 -2 -8 -5 3.73 5.49 -2 8 -5 6.30 6.38 2 -8 -5 12.48 6.99 -2 8 5 1.83 3.61 -2 -8 5 6.19 4.82 2 -8 5 18.65 13.31 2 -8 5 10.50 6.60 2 8 -6 5.19 4.15 -2 8 6 -0.76 11.07 -2 -8 6 11.90 9.60 -2 8 -6 7.73 4.10 -2 -8 -6 5.23 5.58 -2 8 -6 11.44 6.18 2 -8 -6 3.54 6.78 -2 -8 6 0.12 4.96 2 -8 6 0.41 6.36 2 -8 6 -4.47 13.01 -2 8 6 0.27 3.34 -2 8 7 4.05 11.29 2 8 -7 10.17 3.93 -2 8 -7 18.84 4.44 -2 -8 -7 11.42 5.85 -2 8 7 16.85 3.55 -2 -8 7 20.19 10.04 2 -8 -7 10.33 6.82 -2 8 -7 29.35 6.31 -2 -8 7 15.98 5.28 2 -8 7 13.61 6.96 2 -8 7 23.81 13.90 -2 8 8 26.45 3.64 -2 8 -8 24.77 4.67 -2 -8 -8 35.28 6.65 2 -8 -8 39.79 7.76 -2 8 -8 37.83 6.34 2 -8 8 34.34 7.67 -2 -8 8 18.99 5.37 2 -8 8 15.15 14.27 2 -8 9 20.77 15.04 -2 8 -9 9.51 4.42 -2 -8 -9 11.41 6.07 2 -8 -9 22.97 7.29 -2 8 -9 25.76 6.02 2 -8 9 14.37 7.29 -2 -8 9 10.75 4.85 2 -8 10 42.74 15.69 -2 8 -10 41.83 5.34 -2 -8 -10 52.45 7.47 2 -8 -10 42.56 8.03 2 -8 10 52.78 8.34 -2 -8 -11 1.85 6.15 2 -8 -11 19.60 7.27 2 -8 11 16.87 7.63 -2 -8 12 42.34 14.92 2 -8 12 61.22 16.72 -2 -8 -12 64.83 8.13 2 -8 -12 69.26 9.21 2 -8 12 71.49 9.16 -2 -8 13 11.40 14.88 2 -8 13 20.55 15.80 -2 -8 -13 38.74 7.24 2 -8 -13 17.90 7.73 2 -8 13 34.95 8.11 -2 -8 14 18.03 15.86 2 -8 14 50.78 17.27 -2 -8 -14 53.03 7.92 2 -8 -14 36.84 8.54 -2 -8 15 -10.81 16.31 -2 -8 -15 7.38 7.03 2 -8 15 25.80 16.94 2 -8 -15 -1.55 7.60 3 8 0 -10.62 7.07 -3 8 0 10.55 10.43 -3 -8 0 6.87 4.96 3 -8 0 2.34 6.91 3 8 -1 1.90 6.43 3 8 1 -6.73 7.57 -3 8 1 34.22 11.44 -3 8 -1 -7.86 10.84 -3 -8 -1 12.15 5.31 -3 -8 1 13.09 4.98 3 8 -1 4.15 1.51 3 -8 -1 5.52 7.01 3 -8 1 16.09 7.23 3 8 -2 1.05 6.07 3 8 2 -2.52 7.40 3 8 -2 12.37 2.24 -3 8 2 15.53 11.56 -3 8 -2 -10.83 10.72 -3 -8 -2 14.29 5.30 -3 -8 2 9.93 4.81 3 -8 -2 10.29 7.47 3 -8 2 12.48 7.05 3 8 -3 5.11 5.72 3 8 3 -9.88 7.87 -3 8 3 6.38 11.79 -3 8 -3 -1.83 9.54 -3 -8 -3 16.82 5.36 -3 -8 3 14.00 4.68 3 -8 -3 12.20 7.56 3 -8 3 10.29 6.98 -3 -8 3 10.89 7.64 -3 -8 4 16.55 8.30 3 8 -4 0.14 5.26 3 8 4 -7.56 8.20 -3 8 4 1.17 12.05 -3 8 -4 8.37 8.81 -3 -8 -4 8.17 5.28 3 -8 4 9.18 12.50 3 -8 -4 15.29 7.86 -3 -8 4 7.36 4.55 3 -8 4 17.47 7.25 3 8 -5 -7.19 5.06 3 8 5 -4.71 8.20 -3 8 5 -12.96 11.92 -3 -8 5 4.77 8.25 -3 8 -5 2.84 4.44 -3 -8 -5 13.50 5.59 -3 8 -5 -3.68 8.35 -3 8 5 2.05 4.29 3 -8 -5 5.27 7.29 3 -8 5 4.65 13.21 -3 -8 5 3.29 4.47 3 -8 5 3.82 6.93 -3 8 -6 23.61 5.03 -3 -8 -6 21.42 6.06 -3 8 -6 21.93 8.15 -3 8 6 19.94 4.57 3 -8 -6 23.65 7.60 3 -8 6 8.69 13.80 -3 -8 6 24.77 4.97 3 -8 6 26.64 7.62 -3 8 -7 -1.27 4.51 -3 -8 -7 -1.80 5.70 -3 8 -7 7.66 7.53 3 -8 -7 9.13 7.28 3 -8 7 7.34 13.99 -3 -8 7 10.49 4.60 3 -8 7 4.98 7.22 -3 8 7 2.28 3.94 -3 -8 -8 4.21 5.59 -3 8 -8 -0.78 4.74 -3 8 8 6.60 3.78 -3 8 -8 9.52 7.35 3 -8 -8 7.88 7.44 3 -8 8 4.52 7.42 3 -8 8 -4.66 14.10 -3 -8 8 8.51 3.89 -3 8 9 14.73 3.78 -3 -8 -9 0.75 5.68 -3 8 -9 3.64 4.86 -3 8 9 11.08 8.93 3 -8 -9 16.75 7.57 3 -8 9 3.14 7.31 3 -8 9 -7.27 15.18 -3 -8 10 -12.54 12.56 -3 8 10 12.46 8.67 -3 -8 -10 11.88 6.00 -3 8 -10 10.13 5.05 3 -8 -10 16.57 7.50 3 -8 10 18.51 7.79 3 -8 10 16.95 15.97 3 -8 11 40.63 17.05 -3 -8 11 20.61 13.24 -3 -8 -11 55.02 7.54 3 -8 -11 53.67 8.73 3 -8 11 65.88 9.20 3 -8 12 25.09 16.81 -3 -8 12 27.40 14.09 -3 -8 -12 36.63 7.14 3 -8 -12 48.40 8.74 3 -8 12 38.47 8.76 -3 -8 13 0.39 13.98 3 -8 13 8.75 16.57 -3 -8 -13 9.64 6.56 3 -8 -13 -1.85 7.64 3 -8 13 10.82 8.16 -3 -8 14 -1.22 14.89 3 -8 14 12.38 16.73 -3 -8 -14 8.45 6.57 3 -8 -14 5.11 7.96 4 8 0 82.53 9.54 -4 8 0 107.71 14.07 -4 -8 0 85.33 6.90 4 -8 0 79.93 9.70 4 8 -1 18.92 7.20 4 8 1 16.38 8.14 -4 8 1 28.93 12.58 -4 8 -1 32.48 12.05 -4 -8 -1 14.10 5.08 -4 -8 1 24.92 4.92 4 -8 -1 34.91 8.31 4 -8 1 29.22 8.11 4 8 -2 -2.57 6.16 4 8 2 7.09 8.39 -4 8 2 -14.25 12.43 -4 8 -2 15.40 11.47 -4 -8 -2 0.95 4.79 -4 -8 2 6.64 4.42 4 -8 -2 7.00 7.57 4 -8 2 2.71 7.08 4 8 -3 0.42 2.40 4 8 3 -5.33 8.64 -4 8 3 -7.79 12.43 -4 8 -3 -16.99 11.81 -4 -8 -3 1.60 5.02 -4 -8 3 4.92 4.26 4 -8 -3 8.69 7.57 4 -8 3 3.70 7.31 -4 -8 3 5.43 6.56 4 8 -3 2.75 5.85 4 8 4 -8.00 8.99 -4 8 4 -6.62 11.82 -4 -8 4 -2.99 6.98 -4 8 -4 -26.95 11.61 -4 -8 -4 1.08 5.20 4 8 -4 3.56 2.67 4 -8 -4 -0.27 7.47 -4 -8 4 -0.18 4.10 4 -8 4 7.38 7.52 4 8 5 -1.24 9.06 -4 8 5 9.42 5.09 -4 8 -5 -8.92 10.89 4 8 -5 10.76 3.12 -4 -8 -5 19.55 5.93 4 -8 5 2.18 13.61 4 -8 -5 14.50 7.92 -4 -8 5 10.27 4.26 4 -8 5 7.38 7.49 4 8 -6 11.34 3.45 -4 -8 -6 8.28 5.51 4 -8 -6 10.77 7.86 4 -8 6 -8.12 14.31 -4 -8 6 6.83 4.13 4 -8 6 0.25 7.31 -4 8 6 2.92 4.80 4 8 -7 4.23 3.69 -4 8 7 7.43 4.69 -4 -8 -7 -1.53 5.32 4 -8 -7 -3.50 7.71 4 -8 7 8.51 14.95 4 -8 7 7.66 7.63 -4 -8 8 -11.09 10.89 -4 -8 -8 4.89 5.56 -4 8 8 8.51 9.13 4 -8 -8 1.62 7.42 4 -8 8 -0.63 15.59 -4 8 8 1.77 4.39 4 -8 8 2.72 7.87 -4 -8 9 -7.58 11.56 -4 -8 -9 17.70 6.05 -4 8 9 4.66 9.31 -4 8 9 11.17 4.39 4 -8 -9 12.19 8.06 4 -8 9 -3.90 16.07 4 -8 9 4.18 7.87 -4 -8 10 44.51 12.64 -4 8 10 53.49 5.48 -4 8 10 45.13 10.29 -4 -8 -10 49.26 7.29 4 -8 -10 65.13 9.47 4 -8 10 44.82 17.55 4 -8 10 60.48 9.49 -4 -8 11 -9.62 12.46 -4 -8 -11 10.67 6.26 4 -8 -11 5.79 8.02 4 -8 11 -0.98 8.11 4 -8 11 -6.20 16.78 -4 -8 12 -17.55 13.40 -4 -8 -12 -3.81 6.11 4 -8 -12 0.83 7.89 4 -8 12 9.56 8.32 4 -8 12 -0.71 17.53 4 -8 13 -12.31 17.82 -4 -8 13 11.82 13.59 -4 -8 -13 12.63 6.80 4 -8 -13 6.17 8.11 4 -8 13 13.32 8.60 -5 8 0 4.64 12.35 -5 -8 0 6.98 4.47 5 -8 0 7.32 7.72 5 8 0 7.25 7.29 -5 8 1 16.12 12.43 -5 8 -1 22.59 12.39 -5 -8 -1 24.87 5.08 -5 -8 1 21.97 4.61 5 -8 -1 21.58 8.23 5 -8 1 28.99 8.38 5 8 1 16.94 8.11 -5 8 2 21.32 12.45 -5 8 -2 24.95 12.21 -5 -8 -2 24.66 5.33 -5 -8 2 18.99 4.36 5 -8 -2 36.81 8.58 5 -8 2 28.53 8.66 5 8 2 36.43 9.49 -5 8 3 4.70 11.67 -5 -8 -3 16.50 5.29 -5 -8 3 10.02 4.07 5 -8 -3 9.41 7.97 5 -8 3 23.57 8.25 -5 -8 3 2.22 5.70 5 8 3 13.99 9.53 -5 -8 -4 14.22 5.48 -5 -8 4 16.67 4.10 5 -8 -4 15.12 8.40 5 -8 4 20.95 8.38 5 8 4 28.53 10.53 -5 -8 -5 4.16 5.14 5 -8 -5 1.98 7.96 5 -8 5 -1.87 7.91 -5 8 5 1.48 5.37 5 8 5 -1.72 10.24 -5 8 6 1.12 5.28 -5 -8 -6 12.24 5.49 5 -8 6 9.63 15.00 5 -8 -6 12.26 8.15 5 -8 6 19.94 8.41 -5 -8 7 -8.08 9.81 -5 -8 -7 10.29 5.62 -5 8 7 11.01 9.91 -5 8 7 -3.26 5.10 5 -8 -7 0.57 7.95 5 -8 7 -7.67 15.44 5 -8 7 12.93 8.45 -5 8 8 29.05 5.68 -5 -8 8 27.98 10.74 -5 -8 -8 35.51 6.41 -5 8 8 32.18 10.43 5 -8 -8 31.92 8.88 5 -8 8 21.42 16.93 5 -8 8 32.56 9.17 -5 -8 9 14.64 10.93 -5 8 9 2.05 9.82 -5 -8 -9 17.29 6.04 5 -8 -9 16.42 8.63 -5 8 9 15.73 5.23 5 -8 9 4.17 16.53 5 -8 9 8.01 8.63 -5 -8 10 54.40 12.32 -5 8 10 59.19 11.72 -5 -8 -10 64.81 7.70 5 -8 -10 65.97 10.13 -5 8 10 75.45 6.75 5 -8 10 93.01 20.36 5 -8 10 83.60 10.56 -5 8 11 17.61 5.06 -5 -8 11 11.17 11.80 -5 -8 -11 14.01 6.33 5 -8 -11 7.58 8.36 5 -8 11 8.00 17.60 5 -8 11 2.39 8.47 -5 -8 12 13.18 12.55 -5 -8 -12 16.15 6.54 5 -8 -12 10.89 8.71 5 -8 12 3.73 18.02 5 -8 12 22.45 9.23 -6 -8 0 251.63 12.58 6 -8 0 349.88 17.86 -6 -8 -1 16.10 4.91 -6 -8 1 21.99 4.75 6 -8 -1 24.12 8.94 6 -8 1 22.69 8.95 -6 -8 -2 10.56 4.95 -6 -8 2 7.70 3.93 6 -8 -2 -1.75 8.26 6 -8 2 -1.16 8.26 -6 -8 -3 22.19 5.21 -6 -8 3 8.68 3.70 6 -8 -3 -0.88 8.42 6 -8 3 15.15 8.90 -6 -8 -4 83.14 7.37 6 -8 -4 108.51 11.27 6 -8 4 90.58 11.01 -6 8 5 -0.18 6.04 -6 -8 -5 19.68 5.60 6 -8 -5 7.67 8.50 6 -8 5 12.45 8.69 -6 -8 -6 3.30 5.42 -6 8 6 -2.18 5.86 6 -8 -6 -0.89 8.43 6 -8 6 -2.61 8.71 -6 -8 -7 17.43 5.96 6 -8 -7 11.70 8.85 -6 8 7 8.49 6.01 6 -8 7 21.43 9.22 -6 -8 -8 113.79 9.01 6 -8 8 87.51 19.77 6 -8 -8 117.58 11.98 -6 8 8 119.97 9.01 6 -8 8 121.96 12.40 -6 -8 -9 10.64 6.17 6 -8 -9 11.90 9.10 6 -8 9 -3.64 17.77 -6 8 9 12.27 5.88 6 -8 9 -0.86 8.97 -6 -8 10 -1.54 10.55 -6 -8 -10 11.30 6.34 -6 8 10 10.80 5.55 6 -8 -10 15.97 9.31 6 -8 10 2.25 18.25 6 -8 10 13.18 9.25 -7 -8 0 10.01 4.30 7 -8 0 4.36 8.74 -7 -8 -1 24.17 5.16 7 -8 -1 25.45 9.42 7 -8 1 28.05 9.72 -7 -8 -2 103.93 7.60 7 -8 -2 125.04 12.26 7 -8 2 108.59 12.14 -7 -8 -3 9.57 5.06 7 -8 -3 18.90 9.08 7 -8 3 4.35 9.10 -7 -8 -4 3.94 5.17 7 -8 -4 1.86 8.61 7 -8 4 11.19 9.19 -7 8 5 -8.38 6.69 -7 -8 -5 8.17 5.51 7 -8 -5 15.52 9.07 7 -8 5 5.61 9.27 -7 -8 -6 69.07 7.38 -7 8 6 65.40 8.16 7 -8 -6 70.30 10.68 7 -8 6 79.20 11.41 -7 -8 -7 12.08 5.86 7 -8 -7 14.03 9.23 -7 8 7 -5.91 6.57 7 -8 7 11.44 9.82 8 -8 0 203.46 15.80 8 -8 -1 34.93 10.35 8 -8 1 24.20 10.02 0 -9 0 18.65 7.25 0 9 -1 -7.05 5.14 0 -9 -1 7.70 7.01 0 -9 1 4.23 6.55 0 9 -2 16.12 5.20 0 -9 -2 32.96 7.75 0 -9 2 14.99 6.75 0 9 -3 -2.90 4.75 0 -9 -3 6.94 7.43 0 -9 3 -4.10 6.40 0 -9 -4 -2.13 7.40 0 -9 4 2.82 10.80 0 -9 4 -3.09 6.22 0 -9 -5 -0.24 7.15 0 -9 5 8.16 11.47 0 -9 5 1.99 6.44 0 -9 -6 43.07 8.27 0 -9 6 35.35 7.38 0 -9 -7 -0.24 7.20 0 -9 7 6.69 6.91 0 -9 7 3.51 12.81 0 -9 -8 4.13 7.11 0 -9 8 -0.72 7.14 0 -9 8 -1.87 12.79 0 -9 9 13.24 13.73 0 -9 -9 7.10 7.65 0 -9 9 -0.53 7.14 0 -9 10 40.75 15.36 0 -9 -10 53.71 9.04 1 9 0 8.72 5.58 -1 -9 0 4.84 6.44 1 -9 0 -2.98 7.22 1 9 -1 3.82 5.40 -1 -9 -1 9.24 6.68 -1 -9 1 -4.61 6.49 1 -9 -1 6.43 7.49 1 -9 1 9.22 7.16 -1 -9 -2 10.87 6.88 1 -9 -2 6.62 7.77 -1 -9 2 -8.37 6.33 1 -9 2 10.60 6.94 -1 -9 -3 5.14 6.74 1 -9 -3 -0.25 7.71 -1 9 -3 12.87 5.16 -1 -9 3 7.51 5.88 1 -9 3 10.54 6.94 -1 9 -4 9.03 4.42 -1 -9 -4 10.44 7.01 1 -9 -4 1.52 7.60 -1 -9 4 -1.83 9.88 -1 9 -4 3.16 5.13 -1 -9 4 -1.30 5.90 1 -9 4 6.29 6.76 -1 -9 -5 5.31 6.86 1 -9 -5 -8.98 8.22 1 -9 5 7.40 12.32 -1 9 -5 2.05 5.21 -1 -9 5 -3.39 10.66 -1 -9 5 2.58 5.93 1 -9 5 2.42 6.68 -1 -9 -6 4.49 7.05 1 -9 -6 7.47 7.79 -1 9 -6 0.90 5.37 1 -9 6 -12.09 13.18 -1 -9 6 0.81 6.22 1 -9 6 3.63 6.95 -1 -9 6 0.73 10.96 -1 -9 -7 -5.90 7.11 1 -9 -7 6.68 7.84 -1 9 -7 -1.15 5.33 1 -9 7 -7.33 13.58 -1 -9 7 0.32 6.42 1 -9 7 4.85 7.28 -1 -9 7 0.39 11.69 -1 -9 8 2.93 12.11 -1 -9 -8 -3.88 7.16 1 -9 -8 -1.29 7.74 -1 9 -8 -3.42 5.52 1 -9 8 2.63 7.50 1 -9 8 4.10 13.91 -1 -9 9 6.14 12.62 -1 -9 -9 11.94 7.41 1 -9 -9 -1.81 7.78 1 -9 9 6.20 7.70 1 -9 9 -5.39 14.71 1 -9 10 11.25 15.01 -1 -9 10 5.97 12.96 -1 -9 -10 -4.19 7.13 1 -9 -10 11.21 7.89 1 -9 10 12.59 7.80 -2 -9 0 161.32 10.95 2 -9 0 186.70 12.97 -2 9 -1 100.02 9.07 2 9 1 74.90 9.19 -2 -9 -1 79.87 8.38 -2 -9 1 80.59 8.08 2 -9 -1 87.38 10.29 2 -9 1 89.18 9.86 -2 9 -2 19.36 7.08 -2 -9 -2 12.41 6.57 2 -9 -2 16.55 8.24 -2 -9 2 14.64 6.05 2 -9 2 16.32 7.55 -2 9 3 0.73 4.03 -2 -9 -3 14.18 6.57 -2 9 -3 13.49 6.55 2 -9 -3 -4.56 8.08 -2 -9 3 -0.74 5.57 2 -9 3 -9.54 7.28 -2 -9 -4 40.07 7.38 -2 9 -4 40.48 7.13 2 -9 -4 42.85 9.31 -2 -9 4 40.33 6.46 -2 9 4 22.93 4.47 2 -9 4 37.85 8.27 -2 -9 -5 4.14 6.68 2 -9 5 -1.42 13.16 -2 9 -5 23.28 6.54 2 -9 -5 1.09 8.15 -2 -9 5 12.18 5.87 -2 -9 5 10.33 10.03 2 -9 5 10.76 7.52 -2 -9 -6 9.82 7.03 2 -9 -6 7.66 8.25 -2 9 -6 23.77 6.38 2 -9 6 1.53 14.01 -2 -9 6 2.67 6.05 2 -9 6 1.33 7.26 -2 -9 6 9.59 10.46 -2 -9 7 5.92 10.48 -2 -9 -7 1.06 6.78 2 -9 -7 -4.41 8.53 -2 9 -7 15.09 6.16 2 -9 7 -5.94 14.46 2 -9 7 14.31 7.85 -2 -9 8 18.52 11.48 -2 -9 -8 9.66 7.13 2 -9 -8 10.77 8.58 2 -9 8 19.17 15.34 2 -9 8 23.80 8.27 -2 -9 9 8.64 11.87 -2 -9 -9 5.86 6.94 2 -9 -9 10.45 8.36 2 -9 9 -9.93 15.51 2 -9 9 0.22 7.97 -2 -9 10 35.55 12.82 -2 -9 -10 29.68 7.54 2 -9 -10 15.44 8.66 2 -9 10 25.04 8.55 2 -9 10 12.19 16.60 -3 -9 0 1.27 5.76 3 -9 0 0.27 8.04 -3 9 -1 0.45 10.19 -3 -9 -1 18.08 6.42 -3 -9 1 1.20 5.61 3 -9 -1 21.43 8.80 3 -9 1 8.32 8.17 -3 9 -2 158.24 13.13 -3 -9 -2 134.73 10.09 -3 -9 2 137.95 9.51 3 -9 -2 156.43 12.84 3 -9 2 174.78 12.54 -3 9 -3 23.15 9.25 -3 -9 -3 24.69 6.64 3 -9 -3 15.64 8.92 -3 -9 3 15.72 5.55 3 -9 3 19.80 8.33 -3 9 -4 9.89 8.51 -3 -9 -4 10.92 6.47 -3 9 4 -4.49 4.57 3 -9 -4 6.36 8.80 -3 -9 4 3.53 5.30 3 -9 4 1.98 7.63 -3 -9 -5 32.47 7.13 -3 9 -5 47.63 8.92 -3 9 5 16.63 4.84 3 -9 -5 35.53 9.58 3 -9 5 15.50 8.22 -3 -9 -6 124.65 10.29 3 -9 -6 146.15 13.00 3 -9 6 127.23 18.42 3 -9 6 149.12 12.06 -3 -9 -7 8.19 6.69 3 -9 -7 20.98 9.34 3 -9 7 7.57 15.66 3 -9 7 24.20 8.79 -3 -9 -8 9.32 6.87 3 -9 -8 11.66 8.73 3 -9 8 6.72 15.99 3 -9 8 7.05 8.34 -3 -9 -9 9.70 7.22 3 -9 -9 3.51 8.69 3 -9 9 19.09 17.48 3 -9 9 2.42 8.55 -4 9 0 246.39 18.71 -4 -9 0 193.00 11.57 4 -9 0 243.88 15.48 -4 9 -1 -0.59 12.85 -4 -9 -1 14.79 5.82 -4 -9 1 21.68 5.79 4 -9 -1 24.65 9.25 4 -9 1 23.23 9.07 -4 -9 -2 7.45 5.99 -4 -9 2 0.75 5.12 4 -9 -2 14.69 8.76 4 -9 2 16.60 8.79 -4 -9 -3 35.38 6.91 4 -9 -3 23.70 9.72 4 -9 3 23.78 8.99 -4 9 4 237.17 12.95 -4 -9 -4 249.86 13.90 4 -9 -4 288.64 17.37 4 -9 4 294.88 16.84 -4 -9 -5 41.74 7.21 4 -9 -5 52.73 10.49 4 -9 5 53.58 9.67 -4 9 5 33.01 5.98 -4 9 6 -3.16 4.89 -4 -9 -6 1.13 6.37 4 -9 -6 3.71 9.20 4 -9 6 3.73 8.47 -4 -9 -7 16.24 7.12 4 -9 7 14.72 16.62 4 -9 -7 0.31 9.05 4 -9 7 10.10 8.73 -5 -9 0 6.62 5.11 5 -9 0 8.22 9.19 -5 -9 -1 11.36 5.62 5 -9 -1 26.90 9.58 5 -9 1 27.79 9.62 -5 -9 -2 48.09 6.83 5 -9 -2 73.40 11.12 5 -9 2 70.02 10.92 -5 -9 -3 7.24 5.90 5 -9 -3 0.63 9.05 5 -9 3 3.27 9.13 -5 9 4 -8.26 5.88 -5 -9 -4 4.45 5.91 5 -9 -4 1.58 9.24 5 -9 4 0.29 8.97 0 0 0 0.00 0.00 TITL 190424_Pyterpy_CoCl_2H2O in Pcca REM Pcca (#54, found as Pccb in ba-c setting) CELL 0.71073 11.122197 7.843729 21.718304 90.0000 90.0000 90.0000 ZERR 27.00 0.000791 0.000792 0.001727 0.0000 0.0000 0.0000 LATT 1 SYMM -x+1/2,-y, z SYMM -x, y,-z+1/2 SYMM x+1/2,-y,-z+1/2 SFAC C N Cl Co UNIT 27.00 27.00 27.00 27.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 31446 _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 3.521 _oxdiff_exptl_absorpt_empirical_full_min 0.431 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z' '-x, y, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z' 'x, -y, z-1/2' '-x-1/2, y, z-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 0.7500 0.5000 0.63301(3) 0.0152(2) Uani 1 2 d S T P . . Cl1 Cl 0.60807(8) 0.76562(12) 0.62286(4) 0.0183(2) Uani 1 1 d . . . . . O2 O 0.7500 0.0000 0.52473(17) 0.0270(9) Uani 1 2 d GS T P . . H2A H 0.7157 -0.0597 0.5523 0.040 Uiso 0.5 1 d G U P . . H2B H 0.7950 0.0679 0.5447 0.040 Uiso 0.5 1 d G U P . . N3 N 0.7500 0.5000 0.22359(18) 0.0149(9) Uani 1 2 d S T P . . O1 O 0.7500 1.0000 0.72636(19) 0.0362(11) Uani 1 2 d GS T P . . H1A H 0.7984 1.0340 0.6987 0.054 Uiso 0.5 1 d G U P . . H1B H 0.7154 0.9138 0.7106 0.054 Uiso 0.5 1 d G U P . . N1 N 0.6123(3) 0.3446(4) 0.62044(12) 0.0176(7) Uani 1 1 d . . . . . N2 N 0.7500 0.5000 0.54753(18) 0.0161(9) Uani 1 2 d S T P . . C6 C 0.6662(3) 0.4091(5) 0.51774(15) 0.0146(7) Uani 1 1 d . . . . . C7 C 0.6643(3) 0.4054(5) 0.45419(15) 0.0159(8) Uani 1 1 d . . . . . H7 H 0.6057 0.3397 0.4330 0.019 Uiso 1 1 calc R U . . . C9 C 0.7500 0.5000 0.3530(2) 0.0168(10) Uani 1 2 d S T P . . C5 C 0.5853(3) 0.3186(5) 0.56022(16) 0.0162(8) Uani 1 1 d . . . . . C3 C 0.4240(3) 0.1332(5) 0.58680(17) 0.0198(8) Uani 1 1 d . . . . . H3 H 0.3592 0.0608 0.5754 0.024 Uiso 1 1 calc R U . . . C4 C 0.4920(3) 0.2146(5) 0.54236(16) 0.0175(8) Uani 1 1 d . . . . . H4 H 0.4744 0.1988 0.4999 0.021 Uiso 1 1 calc R U . . . C8 C 0.7500 0.5000 0.4213(2) 0.0161(11) Uani 1 2 d S T P . . C10 C 0.6670(3) 0.4053(5) 0.31957(16) 0.0219(9) Uani 1 1 d . . . . . H10 H 0.6086 0.3382 0.3403 0.026 Uiso 1 1 calc R U . . . C11 C 0.6699(3) 0.4090(5) 0.25608(16) 0.0228(9) Uani 1 1 d . . . . . H11 H 0.6121 0.3436 0.2342 0.027 Uiso 1 1 calc R U . . . C2 C 0.4521(3) 0.1591(5) 0.64838(17) 0.0207(8) Uani 1 1 d . . . . . H2 H 0.4071 0.1046 0.6799 0.025 Uiso 1 1 calc R U . . . C1 C 0.5463(3) 0.2653(5) 0.66287(16) 0.0196(8) Uani 1 1 d . . . . . H1 H 0.5652 0.2828 0.7051 0.024 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 0.0094(3) 0.0264(4) 0.0096(3) 0.000 0.000 -0.0016(3) Cl1 0.0129(4) 0.0247(5) 0.0171(4) 0.0013(3) -0.0003(3) 0.0003(4) O2 0.022(2) 0.035(3) 0.0235(19) 0.000 0.000 -0.0049(19) N3 0.009(2) 0.021(2) 0.0144(19) 0.000 0.000 0.0061(18) O1 0.039(3) 0.040(3) 0.030(2) 0.000 0.000 -0.009(2) N1 0.0107(14) 0.0296(18) 0.0126(13) 0.0001(13) 0.0002(12) 0.0041(14) N2 0.010(2) 0.023(2) 0.0148(19) 0.000 0.000 -0.0030(18) C6 0.0082(17) 0.0194(19) 0.0162(16) 0.0004(14) -0.0002(13) 0.0021(15) C7 0.0121(17) 0.021(2) 0.0145(16) -0.0005(14) -0.0011(13) 0.0016(15) C9 0.011(2) 0.025(3) 0.014(2) 0.000 0.000 0.006(2) C5 0.0103(17) 0.0220(19) 0.0165(17) 0.0030(15) 0.0012(13) 0.0024(15) C3 0.0093(17) 0.026(2) 0.0246(18) 0.0005(16) -0.0002(14) -0.0006(15) C4 0.0114(17) 0.023(2) 0.0179(16) 0.0007(15) -0.0005(14) 0.0017(15) C8 0.009(2) 0.024(3) 0.015(2) 0.000 0.000 0.002(2) C10 0.0141(19) 0.035(2) 0.0170(17) -0.0004(16) 0.0017(14) -0.0088(18) C11 0.0153(19) 0.037(2) 0.0161(17) -0.0025(16) 0.0004(14) -0.0065(19) C2 0.0173(19) 0.024(2) 0.0210(18) 0.0046(16) 0.0046(15) 0.0016(16) C1 0.0136(18) 0.028(2) 0.0171(17) 0.0014(16) 0.0006(14) 0.0019(17) 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' Cl Cl 0.1484 0.1585 '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_ _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 Cl1 Co1 Cl1 170.36(4) 2_665 . ? N3 Co1 Cl1 94.82(2) 7_566 . ? N3 Co1 Cl1 94.82(2) 7_566 2_665 ? N3 Co1 N1 97.94(8) 7_566 2_665 ? N3 Co1 N1 97.94(8) 7_566 . ? N1 Co1 Cl1 87.99(9) 2_665 . ? N1 Co1 Cl1 90.68(9) . . ? N1 Co1 Cl1 90.68(9) 2_665 2_665 ? N1 Co1 Cl1 88.00(9) . 2_665 ? N1 Co1 N1 164.13(16) . 2_665 ? N2 Co1 Cl1 85.18(2) . . ? N2 Co1 Cl1 85.18(2) . 2_665 ? N2 Co1 N3 180.0 . 7_566 ? N2 Co1 N1 82.06(8) . 2_665 ? N2 Co1 N1 82.06(8) . . ? H2A O2 H2B 104.5 . . ? C11 N3 Co1 121.7(2) . 7_565 ? C11 N3 Co1 121.7(2) 2_665 7_565 ? C11 N3 C11 116.6(4) 2_665 . ? H1A O1 H1B 104.5 . . ? C5 N1 Co1 113.4(2) . . ? C1 N1 Co1 128.3(2) . . ? C1 N1 C5 118.3(3) . . ? C6 N2 Co1 118.9(2) . . ? C6 N2 Co1 118.9(2) 2_665 . ? C6 N2 C6 122.3(4) . 2_665 ? N2 C6 C7 120.3(3) . . ? N2 C6 C5 112.3(3) . . ? C7 C6 C5 127.4(3) . . ? C6 C7 H7 120.4 . . ? C6 C7 C8 119.2(3) . . ? C8 C7 H7 120.4 . . ? C10 C9 C8 121.5(2) . . ? C10 C9 C8 121.5(2) 2_665 . ? C10 C9 C10 117.0(5) 2_665 . ? N1 C5 C6 113.4(3) . . ? N1 C5 C4 121.8(3) . . ? C4 C5 C6 124.8(3) . . ? C4 C3 H3 120.6 . . ? C4 C3 C2 118.8(4) . . ? C2 C3 H3 120.6 . . ? C5 C4 C3 119.3(3) . . ? C5 C4 H4 120.3 . . ? C3 C4 H4 120.3 . . ? C7 C8 C7 118.7(4) . 2_665 ? C7 C8 C9 120.6(2) . . ? C7 C8 C9 120.6(2) 2_665 . ? C9 C10 H10 120.1 . . ? C11 C10 C9 119.7(4) . . ? C11 C10 H10 120.1 . . ? N3 C11 C10 123.5(4) . . ? N3 C11 H11 118.2 . . ? C10 C11 H11 118.2 . . ? C3 C2 H2 120.6 . . ? C1 C2 C3 118.8(3) . . ? C1 C2 H2 120.6 . . ? N1 C1 C2 123.0(3) . . ? N1 C1 H1 118.5 . . ? C2 C1 H1 118.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 Cl1 2.6232(9) . ? Co1 Cl1 2.6232(9) 2_665 ? Co1 N3 1.967(4) 7_566 ? Co1 N1 1.976(3) . ? Co1 N1 1.976(3) 2_665 ? Co1 N2 1.856(4) . ? O2 H2A 0.8501 . ? O2 H2B 0.8501 . ? N3 Co1 1.967(4) 7_565 ? N3 C11 1.342(4) . ? N3 C11 1.342(4) 2_665 ? O1 H1A 0.8500 . ? O1 H1B 0.8500 . ? N1 C5 1.357(4) . ? N1 C1 1.332(5) . ? N2 C6 1.340(4) . ? N2 C6 1.340(4) 2_665 ? C6 C7 1.381(5) . ? C6 C5 1.471(5) . ? C7 H7 0.9500 . ? C7 C8 1.404(4) . ? C9 C8 1.482(6) . ? C9 C10 1.390(4) 2_665 ? C9 C10 1.390(4) . ? C5 C4 1.377(5) . ? C3 H3 0.9500 . ? C3 C4 1.382(5) . ? C3 C2 1.388(5) . ? C4 H4 0.9500 . ? C8 C7 1.404(4) 2_665 ? C10 H10 0.9500 . ? C10 C11 1.380(5) . ? C11 H11 0.9500 . ? C2 H2 0.9500 . ? C2 C1 1.374(5) . ? C1 H1 0.9500 . ? 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 N3 C11 C10 179.9(3) 7_565 . . . ? Co1 N1 C5 C6 1.2(4) . . . . ? Co1 N1 C5 C4 -179.8(3) . . . . ? Co1 N1 C1 C2 -179.9(3) . . . . ? Co1 N2 C6 C7 -179.5(2) . . . . ? Co1 N2 C6 C5 -0.7(3) . . . . ? Cl1 Co1 N2 C6 89.72(17) . . . 2_665 ? Cl1 Co1 N2 C6 -90.28(17) 2_665 . . 2_665 ? Cl1 Co1 N2 C6 89.72(17) 2_665 . . . ? Cl1 Co1 N2 C6 -90.28(17) . . . . ? N1 Co1 N2 C6 -178.9(2) 2_665 . . . ? N1 Co1 N2 C6 1.1(2) 2_665 . . 2_665 ? N1 Co1 N2 C6 1.1(2) . . . . ? N1 Co1 N2 C6 -178.9(2) . . . 2_665 ? N1 C5 C4 C3 -0.4(6) . . . . ? N2 C6 C7 C8 -0.9(5) . . . . ? N2 C6 C5 N1 -0.4(4) . . . . ? N2 C6 C5 C4 -179.3(3) . . . . ? C6 N2 C6 C7 0.5(2) 2_665 . . . ? C6 N2 C6 C5 179.3(3) 2_665 . . . ? C6 C7 C8 C7 0.5(2) . . . 2_665 ? C6 C7 C8 C9 -179.5(2) . . . . ? C6 C5 C4 C3 178.4(3) . . . . ? C7 C6 C5 N1 178.3(3) . . . . ? C7 C6 C5 C4 -0.6(6) . . . . ? C9 C10 C11 N3 0.3(6) . . . . ? C5 N1 C1 C2 -0.3(6) . . . . ? C5 C6 C7 C8 -179.6(3) . . . . ? C3 C2 C1 N1 -0.1(6) . . . . ? C4 C3 C2 C1 0.2(6) . . . . ? C8 C9 C10 C11 179.9(3) . . . . ? C10 C9 C8 C7 -0.9(3) . . . . ? C10 C9 C8 C7 -1.0(3) 2_665 . . 2_665 ? C10 C9 C8 C7 179.0(3) . . . 2_665 ? C10 C9 C8 C7 179.0(3) 2_665 . . . ? C10 C9 C10 C11 -0.1(3) 2_665 . . . ? C11 N3 C11 C10 -0.1(3) 2_665 . . . ? C2 C3 C4 C5 0.0(6) . . . . ? C1 N1 C5 C6 -178.4(3) . . . . ? C1 N1 C5 C4 0.5(5) . . . . ?