#------------------------------------------------------------------------------ #$Date: 2023-11-23 01:39:40 +0200 (Thu, 23 Nov 2023) $ #$Revision: 287746 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247762.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_7247762 loop_ _publ_author_name 'Jones, Isabelle M.' 'Turner, Gemma F.' 'Pitts, Kari' 'Powell, Rees' 'Riboldi-Tunnicliffe, Alan' 'Williamson, Rachel' 'Boer, Stephanie' 'Allen, Lauren' 'Moggach, Stephen A.' _publ_section_title ; High-pressure induced guest-mediated gate opening behaviour of the Co-based framework ZIF-67 ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D3CE00979C _journal_year 2023 _chemical_formula_moiety 'C8 H10 Co N4, 0.646(N8), 0.167[CH2CH3OH]' _chemical_formula_sum 'C8.34 H11 Co N9.17 O0.17' _chemical_formula_weight 301.33 _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 direct _audit_creation_date 2023-10-03 _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(7) _cell_length_b 17.1155(7) _cell_length_c 17.1155(7) _cell_measurement_reflns_used 1646 _cell_measurement_temperature 293 _cell_measurement_theta_max 18.3250 _cell_measurement_theta_min 3.3460 _cell_volume 5013.8(4) _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 'SHELXS (Sheldrick, 2008)' _diffrn_ambient_temperature 293 _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.981 _diffrn_measured_fraction_theta_max 0.981 _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 -30.00 4.00 0.50 75.00 -- 24.20 52.00-177.00 68 2 \w -21.00 42.00 0.50 75.00 -- -24.44 58.00 -58.00 126 3 \w 30.00 63.00 0.50 75.00 -- 24.20 -99.00-120.00 66 4 \w -23.00 16.00 0.50 75.00 -- 24.20 67.00 157.00 78 5 \w -4.00 18.00 0.50 75.00 -- -24.44 -57.00 30.00 44 6 \w -18.00 4.00 0.50 75.00 -- 24.20 57.00 0.00 44 7 \w -30.00 10.00 0.50 75.00 -- 24.20 82.00 -29.00 80 8 \w 30.00 55.00 0.50 75.00 -- 24.20 -99.00 30.00 50 9 \w -36.00 -16.00 0.50 75.00 -- -24.44 38.00 150.00 40 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Single source at home/near, Hypix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0146957000 _diffrn_orient_matrix_UB_12 0.0072747000 _diffrn_orient_matrix_UB_13 -0.0380227000 _diffrn_orient_matrix_UB_21 0.0041925000 _diffrn_orient_matrix_UB_22 0.0407949000 _diffrn_orient_matrix_UB_23 0.0061865000 _diffrn_orient_matrix_UB_31 0.0385062000 _diffrn_orient_matrix_UB_32 -0.0016488000 _diffrn_orient_matrix_UB_33 -0.0152380000 _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 0.0768 _diffrn_reflns_av_unetI/netI 0.0390 _diffrn_reflns_Laue_measured_fraction_full 0.981 _diffrn_reflns_Laue_measured_fraction_max 0.981 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 3887 _diffrn_reflns_point_group_measured_fraction_full 0.973 _diffrn_reflns_point_group_measured_fraction_max 0.973 _diffrn_reflns_theta_full 18.354 _diffrn_reflns_theta_max 18.354 _diffrn_reflns_theta_min 3.367 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Mo) X-ray Source' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.029 _exptl_absorpt_correction_T_max 0.7442 _exptl_absorpt_correction_T_min 0.4804 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1072 before and 0.0718 after correction. The Ratio of minimum to maximum transmission is 0.6455. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'dark violet' _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary violet _exptl_crystal_density_diffrn 1.198 _exptl_crystal_description block _exptl_crystal_F_000 1843 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent' _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.511 _refine_diff_density_min -0.401 _refine_diff_density_rms 0.086 _refine_ls_abs_structure_details ; Flack x determined using 138 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.09(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.189 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 38 _refine_ls_number_reflns 367 _refine_ls_number_restraints 5 _refine_ls_restrained_S_all 147.691 _refine_ls_R_factor_all 0.0696 _refine_ls_R_factor_gt 0.0660 _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^)+(0.1359P)^2^+7.6237P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1848 _refine_ls_wR_factor_ref 0.1875 _reflns_Friedel_coverage 0.739 _reflns_Friedel_fraction_full 0.963 _reflns_Friedel_fraction_max 0.963 _reflns_number_gt 343 _reflns_number_total 367 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL ZIF67_500MPa in I-43m #217 zif67_500mpa.res created by SHELXL-2018/3 at 13:37:19 on 03-Oct-2023 CELL 0.71073 17.115478 17.115478 17.115478 90 90 90 ZERR 12 0.000718 0.000718 0.000718 0 0 0 LATT -2 SYMM +Y,-X,-Z SYMM -X,-Y,+Z SYMM -Y,+X,-Z SYMM -X,+Z,-Y SYMM +X,-Y,-Z SYMM -X,-Z,+Y SYMM -Z,-Y,+X SYMM -X,+Y,-Z SYMM +Z,-Y,-X SYMM +Z,+X,+Y SYMM +Y,+Z,+X SYMM -Y,-Z,+X SYMM +Z,-X,-Y SYMM -Y,+Z,-X SYMM -Z,-X,+Y SYMM -Z,+X,-Y SYMM +Y,-Z,-X SYMM -Y,-X,+Z SYMM +Y,+X,+Z SYMM +X,-Z,-Y SYMM +X,+Z,+Y SYMM -Z,+Y,-X SYMM +Z,+Y,+X SFAC C H Co N O UNIT 100.08 132 12 110.004 2.04 EQIV $1 2-Y,2-X,+Z DFIX 1.387 0.01 N1 C1 DFIX 1.337 0.01 C2 N1_$1 EADP C2 N1 C1 DFIX 2.175 C1 C2 FLAT C1 N1 C2 C3 RIGU C2 C3 DFIX 1.55 C2 C3 EADP N2 N3 ISOR C3 L.S. 7 0 0 PLAN 10 SIZE 0.09 0.1 0.14 TEMP 19.85 CONF BOND MORE -1 BOND $H ABIN fmap 2 53 acta REM REM REM WGHT 0.135900 7.623700 FVAR 0.20205 CO1 3 0.500000 0.250000 0.000000 10.25000 0.05114 0.04757 = 0.05114 0.00000 0.00000 0.00000 N1 4 0.588772 0.320128 0.030945 11.00000 0.07475 0.07541 = 0.04559 0.00945 -0.00677 -0.01215 C2 1 0.631827 0.368173 -0.011556 10.50000 0.07475 0.07541 = 0.04559 0.00945 -0.00677 -0.01215 C1 1 0.611564 0.335402 0.106881 11.00000 0.07475 0.07541 = 0.04559 0.00945 -0.00677 -0.01215 AFIX 43 1.0770 H1 2 0.588414 0.307174 0.158135 11.00000 -1.20000 AFIX 0 C3 1 0.625237 0.374763 -0.099630 10.50000 0.11455 PART -1 AFIX 33 1.0830 H3A 2 0.666474 0.417883 -0.120698 10.50000 -1.50000 H3B 2 0.638042 0.318685 -0.125994 10.50000 -1.50000 H3C 2 0.566486 0.392429 -0.115121 10.50000 -1.50000 AFIX 0 PART 0 N2 4 0.500000 0.500000 0.000000 10.12500 0.18324 N5 4 0.500000 0.500000 -0.235061 10.12500 0.16829 N8 4 0.780764 0.219236 0.061332 10.25000 0.12270 N3 4 0.500000 0.500000 -0.045624 10.12500 0.18324 N9 4 0.780926 0.219074 0.020840 10.25000 0.14262 N6 4 0.817767 0.182233 -0.182233 10.08333 0.15763 N4 4 0.500488 0.448126 -0.228342 10.25000 0.15550 N7 4 0.783935 0.216065 -0.216065 10.08333 0.18838 HKLF 4 REM ZIF67_500MPa in I-43m #217 REM wR2 = 0.1875, GooF = S = 1.189, Restrained GooF = 147.691 for all data REM R1 = 0.0660 for 343 Fo > 4sig(Fo) and 0.0696 for all 367 data REM 38 parameters refined using 5 restraints END WGHT 0.1360 7.6031 REM Highest difference peak 0.511, deepest hole -0.401, 1-sigma level 0.086 Q1 1 0.7532 0.2468 -0.2468 10.16667 0.05 0.51 Q2 1 0.7475 0.2525 -0.0027 10.50000 0.05 0.33 Q3 1 0.5000 0.5000 -0.2631 10.25000 0.05 0.28 Q4 1 0.8718 0.2114 -0.2114 10.50000 0.05 0.27 Q5 1 0.8040 0.1960 0.1786 10.50000 0.05 0.26 Q6 1 0.5796 0.4204 -0.0778 10.50000 0.05 0.26 Q7 1 0.7827 0.2012 0.1431 11.00000 0.05 0.25 Q8 1 0.5000 0.3616 0.0000 10.50000 0.05 0.22 Q9 1 0.4291 0.4291 -0.0545 10.50000 0.05 0.21 Q10 1 0.8098 0.1902 0.0370 10.50000 0.05 0.19 REM The information below was added by Olex2. REM REM R1 = 0.0660 for 343 Fo > 4sig(Fo) and 0.0696 for all 3887 data REM 38 parameters refined using n/a restraints REM Highest difference peak 0.51, deepest hole -0.40 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0696 REM R1_gt = 0.0660 REM wR_ref = 0.1875 REM GOOF = 1.189 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 3887 REM Reflections_gt = 343 REM Parameters = 38 REM Hole = -0.40 REM Peak = 0.51 REM Flack = 0.09(5) ; _cod_data_source_file d3ce00979c2.cif _cod_data_source_block zif67_500mpa _cod_original_cell_volume 5013.8(6) _cod_database_code 7247762 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'Co C8 H8 N4' _chemical_oxdiff_usercomment 'ZIF67 @ 0.5 GPa in LN2 scs' _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 0.913 _shelx_estimated_absorpt_t_min 0.869 _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 N1-C1 1.387 with sigma of 0.01 C2-N1_$1 1.337 with sigma of 0.01 C1-C2 2.175 with sigma of 0.02 C2-C3 1.55 with sigma of 0.02 3. Restrained planarity C1, N1, C2, C3 with sigma of 0.1 4. Uiso/Uaniso restraints and constraints : with sigma of 0.1 and sigma for terminal atoms of 0.2 Uanis(C2) = Uanis(N1) = Uanis(C1) Uiso(N2) = Uiso(N3) 5. Rigid body (RIGU) restrains C2, C3 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Fixed Sof: H3A(0.5) H3B(0.5) H3C(0.5) N5(0.125) N8(0.25) N3(0.125) N9(0.25) N6(0.083333) N4(0.25) N7(0.083333) 7.a Me refined with riding coordinates: C3(H3A,H3B,H3C) 7.b Aromatic/amide H refined with riding coordinates: C1(H1) ; _smtbx_masks_special_details ; A solvent mask was calculated and 48 electrons were found in a volume of 436\%A^3^ in 1 void per unit cell. This is consistent with the presence of 2[CH2CH3OH] per Unit Cell which account for 52 electrons per unit cell. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_fab_file ; 0 1 1 33.5841 -1.0128 0 2 0 20.7293 -1.6208 0 2 2 15.3800 -0.5182 0 3 1 -0.9523 -0.9766 0 3 3 9.4019 0.1922 0 4 0 -27.7755 -1.4378 0 4 2 -7.4346 -0.0183 0 4 4 12.0811 0.1923 0 5 1 -33.2876 -0.8232 0 5 3 -1.3235 0.1484 0 5 5 9.5217 0.3695 0 6 0 -34.0718 -0.8408 0 6 2 -19.7094 -0.6375 0 6 4 1.2914 0.2738 0 6 6 2.3617 0.5432 0 7 1 -15.3244 -0.9680 0 7 3 -8.2319 -0.2669 0 7 5 -1.1195 0.4047 0 7 7 -0.3482 -0.1183 0 8 0 2.0175 -0.7695 0 8 2 -2.0799 -0.6121 0 8 4 -3.9554 0.2351 0 8 6 -0.5698 -0.0616 0 8 8 1.1847 -0.6560 0 9 1 8.8612 -0.6656 0 9 3 0.5733 0.0284 0 9 5 0.2198 0.2161 0 9 7 2.3947 -0.4166 0 9 9 1.2498 -0.1388 0 10 0 9.0306 -0.6694 0 10 2 4.7015 -0.2547 0 10 4 1.6608 0.2748 0 10 6 3.9599 0.0181 0 10 8 2.4818 -0.0402 0 10 10 -0.1174 0.4154 0 11 1 3.0357 -0.5316 0 11 3 0.8291 -0.0053 0 11 5 2.4246 0.1827 0 11 7 3.2670 0.0630 0 11 9 0.6140 0.2451 0 12 0 1.6946 -0.5929 0 12 2 0.0581 -0.3401 0 12 4 -1.0646 0.0381 0 12 6 0.3766 0.0109 0 12 8 0.6832 -0.0160 0 13 1 3.3138 -0.4738 0 13 3 -0.9425 -0.1064 0 13 5 -2.9391 -0.0738 0 13 7 -1.4873 -0.2307 0 14 0 6.6495 -0.3866 0 14 2 3.2636 -0.1275 0 14 4 -1.8485 -0.0102 0 15 1 4.8599 -0.0758 1 2 1 19.1517 28.0964 1 3 2 7.3737 43.8858 1 4 1 -16.6503 19.5039 1 4 3 6.4343 26.6891 1 5 2 -15.0057 13.5130 1 5 4 7.4338 2.9488 1 6 1 -26.5482 2.1152 1 6 3 -6.9327 0.3011 1 6 5 3.6446 -3.5798 1 7 2 -11.5983 -0.7942 1 7 4 -3.3444 -2.2304 1 7 6 -0.0394 -0.4113 1 8 1 -0.3102 -0.1191 1 8 3 -3.5412 0.0089 1 8 5 -1.5817 -0.0317 1 8 7 0.4316 0.0569 1 9 2 3.7858 0.7684 1 9 4 -0.2024 0.2860 1 9 6 1.7197 -0.8858 1 9 8 1.5280 -0.6983 1 10 1 6.5767 -0.5884 1 10 3 2.1792 -0.9565 1 10 5 2.6992 -2.0242 1 10 7 3.2835 -1.7555 1 10 9 0.6121 0.3200 1 11 2 1.4416 -3.1723 1 11 4 1.1998 -3.4769 1 11 6 3.0013 -2.6116 1 11 8 1.6918 -0.4718 1 11 10 -0.2279 0.7589 1 12 1 0.7878 -3.1545 1 12 3 -0.8365 -4.8067 1 12 5 -0.3130 -2.9017 1 12 7 0.6806 -0.9744 1 12 9 0.1854 0.3279 1 13 2 0.9916 -4.3408 1 13 4 -2.1008 -2.9073 1 13 6 -2.0081 -0.8575 1 14 1 4.8943 -2.0453 1 14 3 0.4436 -2.3229 1 14 5 -2.2690 -0.5759 1 15 2 2.9299 -1.1222 2 2 2 15.0998 69.7630 2 3 3 10.6214 60.9704 2 4 2 1.2440 43.8957 2 4 4 7.2613 16.6724 2 5 3 -0.3969 11.0611 2 5 5 4.4362 -8.7884 2 6 2 -11.9917 2.0188 2 6 4 -0.0489 -7.6098 2 6 6 1.6659 -5.1220 2 7 3 -5.5580 -3.8940 2 7 5 0.0247 -3.5485 2 7 7 0.1348 1.5398 2 8 2 -2.6247 0.3613 2 8 4 -1.1904 -0.0332 2 8 6 0.3313 1.2006 2 8 8 0.1414 0.8925 2 9 3 1.1855 1.5606 2 9 5 1.2682 0.4110 2 9 7 1.0464 -0.2646 2 9 9 0.1671 0.2730 2 10 2 3.0038 -0.9584 2 10 4 2.0077 -1.7371 2 10 6 2.3790 -2.4064 2 10 8 0.9432 -0.6509 2 10 10 -0.2768 1.1548 2 11 3 0.8467 -5.3752 2 11 5 1.7264 -4.1893 2 11 7 1.6514 -2.0109 2 11 9 0.0996 0.6167 2 12 2 -0.4314 -7.0952 2 12 4 -0.3865 -5.5964 2 12 6 0.4023 -2.2108 2 12 8 0.1786 -0.1021 2 13 3 -0.5508 -5.7969 2 13 5 -1.1303 -1.7772 2 13 7 -0.7104 -0.1292 2 14 2 1.8266 -3.8341 2 14 4 -0.3424 -1.4477 3 4 3 5.2827 25.8871 3 5 4 0.4698 -10.9550 3 6 3 -3.0878 -8.8170 3 6 5 0.2370 -13.3090 3 7 4 -0.8260 -6.8635 3 7 6 0.5121 -0.6733 3 8 3 -0.7056 0.1743 3 8 5 0.9098 1.7688 3 8 7 -0.3210 2.9899 3 9 4 1.7431 2.7026 3 9 6 0.5766 2.0257 3 9 8 -0.4717 0.9238 3 10 3 2.0494 -0.8589 3 10 5 1.3609 -0.1461 3 10 7 0.2424 -0.3714 3 10 9 -0.1250 0.7453 3 11 4 0.9744 -3.6911 3 11 6 0.7214 -1.4214 3 11 8 0.1096 -0.0251 3 11 10 -0.1900 0.7925 3 12 3 -0.1964 -6.5139 3 12 5 0.4600 -1.9024 3 12 7 0.2377 -0.0608 3 13 4 0.2283 -2.2247 3 13 6 0.3206 0.6942 3 14 3 0.7963 -1.9633 3 14 5 0.7582 0.9734 4 4 4 -0.3656 -11.4376 4 5 5 -2.3207 -22.4862 4 6 4 -1.4814 -17.3313 4 6 6 -0.5660 -8.6728 4 7 5 0.1593 -4.6986 4 7 7 -0.4807 1.7926 4 8 4 1.2183 1.9148 4 8 6 -0.1354 3.2160 4 8 8 -0.9416 1.7543 4 9 5 0.5309 4.5766 4 9 7 -0.9716 2.0466 4 9 9 -0.1004 0.4767 4 10 4 1.0525 1.6351 4 10 6 -0.7446 2.1970 4 10 8 -0.3405 0.5418 4 10 10 0.3340 0.6320 4 11 5 0.0198 0.8861 4 11 7 -0.3611 1.0653 4 11 9 0.0207 0.4957 4 12 4 0.6225 -1.2618 4 12 6 0.5723 1.8963 4 12 8 -0.1537 0.6419 4 13 5 1.6107 2.1526 4 14 4 1.7039 1.4621 5 6 5 -1.6780 -13.4769 5 7 6 -0.6991 -2.6466 5 8 5 -0.0482 2.7870 5 8 7 -0.6685 -0.4819 5 9 6 -1.2213 2.8775 5 9 8 0.1582 -1.0538 5 10 5 -1.1525 3.9316 5 10 7 -0.8632 1.3611 5 10 9 0.8635 -0.2517 5 11 6 -0.7819 3.3756 5 11 8 0.0306 0.8756 5 12 5 0.8023 3.3093 5 12 7 0.3530 2.4388 5 13 6 1.7857 3.2610 6 6 6 -1.1585 -6.9191 6 7 7 -0.0502 -6.0024 6 8 6 -0.5082 -2.3071 6 8 8 1.3643 -5.8933 6 9 7 0.3481 -2.8955 6 9 9 1.8758 -2.9484 6 10 6 -1.1259 2.0547 6 10 8 0.9829 -1.2305 6 11 7 -0.0573 2.0323 6 12 6 0.6440 3.6957 7 8 7 1.9672 -8.8873 7 9 8 2.5249 -5.9739 7 10 7 0.9638 -1.5641 7 10 9 1.0690 -1.4863 8 8 8 3.3040 -8.6872 8 9 9 1.4071 -3.4679 8 10 8 1.0424 -2.0765 0 0 0 0.0 0.0 ; _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 8.420 _oxdiff_exptl_absorpt_empirical_full_min 0.654 loop_ _space_group_symop_operation_xyz 'x, y, z' 'y, -x, -z' '-x, -y, z' '-y, x, -z' '-x, z, -y' 'x, -y, -z' '-x, -z, y' '-z, -y, x' '-x, y, -z' 'z, -y, -x' 'z, x, y' 'y, z, x' '-y, -z, x' 'z, -x, -y' '-y, z, -x' '-z, -x, y' '-z, x, -y' 'y, -z, -x' '-y, -x, z' 'y, x, z' 'x, -z, -y' 'x, z, y' '-z, y, -x' 'z, y, x' 'x+1/2, y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-x+1/2, -y+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, -y+1/2, -z+1/2' '-x+1/2, -z+1/2, y+1/2' '-z+1/2, -y+1/2, x+1/2' '-x+1/2, y+1/2, -z+1/2' 'z+1/2, -y+1/2, -x+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' 'z+1/2, -x+1/2, -y+1/2' '-y+1/2, z+1/2, -x+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, -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' '-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 0.500000 0.250000 0.000000 0.050(2) Uani 1 4 d S T P . . N1 N 0.5888(8) 0.3201(8) 0.0309(6) 0.065(4) Uani 1 1 d D . . . . C2 C 0.6318(8) 0.3682(8) -0.0116(13) 0.065(4) Uani 1 2 d DS T P . . C1 C 0.6116(10) 0.3354(12) 0.1069(8) 0.065(4) Uani 1 1 d D . . . . H1 H 0.588414 0.307174 0.158135 0.078 Uiso 1 1 calc R U . . . C3 C 0.6252(14) 0.3748(14) -0.0996(17) 0.115(15) Uiso 1 2 d DS . P . . H3A H 0.666474 0.417883 -0.120698 0.172 Uiso 0.5 1 calc R U P A -1 H3B H 0.638042 0.318685 -0.125994 0.172 Uiso 0.5 1 calc R U P A -1 H3C H 0.566486 0.392429 -0.115121 0.172 Uiso 0.5 1 calc R U P A -1 N2 N 0.500000 0.500000 0.000000 0.18(2) Uiso 1 8 d S . P . . N5 N 0.500000 0.500000 -0.235(7) 0.17(4) Uiso 0.5 4 d S . P . . N8 N 0.781(3) 0.219(3) 0.061(4) 0.12(3) Uiso 0.5 2 d S . P . . N3 N 0.500000 0.500000 -0.046(5) 0.18(2) Uiso 0.5 4 d S . P . . N9 N 0.781(3) 0.219(3) 0.021(6) 0.14(3) Uiso 0.5 2 d S . P . . N6 N 0.818(5) 0.182(5) -0.182(5) 0.16(4) Uiso 0.5 6 d S . P . . N4 N 0.500(9) 0.448(5) -0.228(5) 0.16(3) Uiso 0.25 1 d . . P . . N7 N 0.784(6) 0.216(6) -0.216(6) 0.19(6) Uiso 0.5 6 d S . P . . 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 0.051(2) 0.048(3) 0.051(2) 0.000 0.000 0.000 N1 0.075(8) 0.075(8) 0.046(8) 0.009(6) -0.007(6) -0.012(6) C2 0.075(8) 0.075(8) 0.046(8) 0.009(6) -0.007(6) -0.012(6) C1 0.075(8) 0.075(8) 0.046(8) 0.009(6) -0.007(6) -0.012(6) 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 0.00003403 omega rotation goniometer -1 . 0.12240000 0.00000000 0.00000000 1.00000000 kappa rotation goniometer -1 omega 0.28425000 -0.76560404 0.00000000 0.64331210 phi rotation goniometer -1 kappa . -0.00006266 0.00000000 1.00000000 theta rotation goniometer -1 . 0.19892000 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 -2 -2 583.274 21.3343 3 2 0 -2 583.738 22.6059 3 -2 0 2 512.914 21.483 7 0 2 2 578.666 21.1938 3 2 0 -2 565.885 21.8258 2 -2 -2 0 544.184 21.4401 5 -2 0 2 566.408 21.7372 2 -2 2 2 4103.49 205.965 6 2 -2 -2 3951.39 196.98 3 -3 -1 0 924.889 44.5011 1 0 -3 -1 908.97 40.6968 4 -3 -1 0 883.931 41.173 4 0 -3 -1 886.848 47.1612 2 0 3 1 867.204 45.0006 7 3 1 0 859.13 42.7721 3 0 3 1 822.058 39.4037 4 0 -3 -1 893.871 44.141 5 0 -3 1 950.877 55.4341 2 0 3 -1 818.95 43.3955 9 -3 0 1 896.096 44.6746 5 -3 0 1 908.127 46.3537 6 -3 0 1 930.953 44.47 1 -1 -3 0 882.964 50.7873 2 -1 3 0 952.689 46.0275 9 1 -3 0 987.074 51.2151 2 1 3 0 849.59 42.0347 8 -3 0 1 890.021 41.9469 4 -3 0 1 904.567 47.8308 7 -1 -3 -2 131.735 7.76902 1 -3 -2 -1 139.791 8.87933 1 3 2 -1 119.326 7.01174 8 -2 1 3 130.489 8.3599 7 1 3 -2 153.339 9.10478 2 1 3 -2 92.6003 8.92636 9 -1 3 2 120.724 7.68811 7 -3 2 1 132.326 6.48258 4 -3 -2 -1 133.191 7.76663 4 -3 -2 1 117.495 7.40161 1 3 -2 -1 110.316 5.82251 4 1 -3 -2 114.444 6.32237 1 -3 -2 1 113.883 6.86433 4 1 3 2 112.793 7.23606 6 3 -2 -1 120.202 6.41371 8 -3 -2 1 112.013 7.34751 5 2 -1 -3 107.503 8.163 3 2 -1 -3 128.677 8.7915 2 1 -3 -2 115.156 6.98726 3 1 -3 -2 133.619 9.50925 2 -3 -2 1 105.312 6.56671 7 -3 1 2 136.723 6.94752 1 2 3 -1 125.971 7.09113 8 3 1 -2 111.072 8.51563 9 -3 1 2 130.651 8.0538 7 -3 1 2 137.709 8.0193 6 -2 -3 1 108.675 8.11131 2 3 -1 -2 128.769 10.8179 2 2 -3 -1 113.964 5.91756 8 -3 -1 2 116.718 7.81408 2 3 -1 -2 103.521 7.47596 3 -3 -1 2 109.847 7.07193 7 2 -3 -1 122.877 10.5445 2 2 3 1 109.206 6.61849 6 1 -2 -3 129.806 7.81367 3 3 -1 -2 110.345 6.39431 5 -3 -3 0 415.789 21.2441 5 0 -3 -3 402.972 22.1941 3 0 3 3 416.047 21.7155 6 3 0 -3 437.623 22.3375 2 -3 -3 0 379.889 19.9794 3 -3 -3 0 398.099 20.7475 1 -3 0 3 412.451 20.9867 7 -2 3 3 1019.57 54.3006 6 -3 2 3 1000.47 52.7083 6 -3 2 3 1010.01 51.364 7 3 -2 -3 940.213 50.3207 3 2 -3 -3 1018.28 50.2789 3 3 -2 -3 1065.82 54.3178 2 3 -3 -2 1004.4 48.9333 8 -4 0 0 1209.19 55.8651 4 0 -4 0 1172.51 65.45 2 4 2 0 126.31 7.75361 3 0 -4 -2 140.905 11.3615 2 -4 -2 0 124.351 8.12243 4 0 4 2 135.438 7.98562 7 0 -4 -2 122.235 7.8309 1 -4 -2 0 119.91 8.96918 1 -4 -1 -1 601.808 28.156 4 -1 -4 -1 584.337 28.6662 5 -1 -4 -1 584.668 34.2563 2 -1 -4 -1 573.449 28.0692 1 4 1 -1 518.136 29.161 3 4 1 -1 580.496 27.0678 8 -1 -4 -1 582.711 26.392 4 -4 1 1 578.667 26.0481 4 1 -4 1 585.757 48.745 2 1 4 -1 577.328 29.4258 9 -1 4 1 566.485 29.9183 7 -4 -1 1 515.854 25.6162 4 -4 -1 1 508.996 27.5934 6 4 -1 -1 514.88 26.5086 8 -4 -1 1 539.314 28.0168 5 1 -4 -1 529.466 31.1536 2 1 -4 -1 556.346 25.2642 4 -4 -1 1 552.995 27.7645 1 -4 -1 1 509.913 28.9375 7 -1 -4 1 521.284 30.0702 2 1 4 1 538.98 27.6092 7 4 3 -1 1070.37 50.6247 8 -4 -3 -1 1063.88 54.739 1 -1 4 3 1130.96 56.2533 7 -3 1 4 1013.55 56.7549 7 -1 -4 -3 1076.4 55.6377 1 3 1 -4 1026.24 59.4692 2 1 -4 -3 1105.33 53.81 3 -4 -3 1 1057.12 50.5718 4 1 -4 -3 1096.74 57.9175 2 3 -1 -4 1138.45 58.6842 2 4 3 1 1093.58 54.4307 3 -4 -3 1 1009.69 54.5689 7 1 -4 -3 1112.11 53.165 1 -4 -3 1 1104.23 54.5424 1 1 4 3 1108.99 55.5113 6 -4 -3 1 1089.14 55.9205 5 4 -3 -1 999.876 48.7772 4 4 0 -2 95.8445 10.0358 9 -2 4 0 119.409 7.36927 9 -4 0 2 115.846 7.86504 6 -2 -4 0 110.999 10.6062 2 2 -4 0 148.982 17.6388 2 -4 0 2 122.696 7.41031 5 -4 0 2 131.237 8.35232 7 -4 0 2 127.452 7.70983 1 -2 -4 0 122.384 7.32854 4 -2 -4 -2 217.847 12.5563 1 2 4 -2 224.557 12.8473 9 -2 4 2 211.365 12.2715 7 4 2 -2 222.296 12.055 9 -2 -4 -2 219.448 12.6289 4 -4 2 2 205.526 10.6186 5 4 2 -2 216.117 11.7212 8 -4 2 2 208.029 13.1337 7 -4 2 2 215.885 10.1964 4 4 -2 -2 225.578 11.6167 8 2 4 2 225.685 12.2576 6 -2 -4 2 205.783 13.7213 2 2 -4 -2 231.722 15.7326 2 4 -2 -2 219.57 12.9991 3 4 -2 -2 213.763 11.0199 1 4 -2 -2 255.416 26.9708 2 -4 -2 2 216.953 12.2125 7 -4 -2 2 230.219 12.788 5 -4 1 3 1100.43 56.3246 6 -3 -4 -1 1079.35 51.1298 4 3 4 -1 1002.75 50.2063 8 -3 4 1 1112.4 54.5574 9 -4 1 3 1070.69 54.8896 7 -4 1 3 1065.72 52.6691 1 -3 -4 1 1042.04 56.4055 5 4 -1 -3 1107.63 55.4089 3 -4 -1 3 1125.57 56.0232 7 3 -4 -1 1232 69.5654 2 3 4 1 1025.94 55.4452 6 4 -1 -3 1245.7 62.1418 2 -4 3 3 1344.61 72.9372 7 -3 3 4 1440.68 74.1227 6 -4 3 3 1386.99 72.6476 6 4 3 -3 1361.89 67.0775 9 -3 4 3 1411.09 73.8215 6 3 -4 -3 1373.07 70.704 3 4 -3 -3 1380.48 70.8047 3 3 -3 -4 1466.03 78.031 2 4 -3 -3 1459.85 83.1234 2 3 -3 -4 1397.39 72.0216 3 4 0 -4 9999.99 376.18 2 -4 -4 0 9829.8 372.091 5 -4 0 4 9615.57 373.475 7 -4 -4 0 9785.9 371.564 1 4 4 -2 1192.48 61.1905 8 -4 2 4 1383.07 68.9918 6 -2 4 4 1313.82 63.2526 1 -2 4 4 1339.11 67.8251 7 -4 2 4 1301.09 70.3067 7 4 -2 -4 1294.92 71.7341 2 4 -2 -4 1301.17 65.8599 3 4 -4 -2 1279.04 61.8668 8 2 -4 -4 1279.33 64.6155 3 -4 4 4 2908.22 150.918 6 4 -4 -4 3102.22 164.223 2 4 -4 -4 2915.93 148.904 3 0 -5 -1 59.3958 4.79542 4 -5 -1 0 54.5893 7.00832 4 0 5 1 50.782 5.17182 7 5 1 0 60.6221 5.39257 3 0 -5 1 59.8249 9.71193 2 0 5 -1 57.363 6.18638 9 0 -5 -1 51.1469 7.93226 2 -5 -1 0 61.9126 8.06335 1 0 5 3 84.67 8.01745 7 0 -5 -3 94.6556 6.52054 3 0 5 3 95.2162 8.3629 6 -5 -3 0 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7.71217 4 -3 -5 -2 276.054 16.4491 1 5 2 -3 279.907 15.284 8 -3 -5 -2 286.61 15.4779 4 3 5 -2 279.239 15.7433 9 -5 2 3 287.356 13.2277 4 5 2 -3 263.939 16.5336 9 -5 2 3 288.011 16.5492 7 3 5 -2 254.697 14.1796 8 -3 5 2 267.358 13.1068 5 -3 5 2 293.956 16.4481 7 -5 2 3 287.395 16.0362 6 3 5 2 257.418 14.91 6 3 -5 -2 275.882 13.6867 8 5 -2 -3 283.333 15.4111 8 5 -2 -3 299.5 31.5538 2 -3 -5 2 263.128 16.1959 2 -5 -2 3 267.865 16.0735 7 3 -5 -2 292.958 21.8098 2 5 -2 -3 264.726 16.4242 3 -5 4 3 129.564 7.27179 4 5 4 -3 128.079 10.0972 8 -4 3 5 127.999 11.4179 7 -5 4 3 125.386 11.188 7 -4 3 5 131.451 11.3981 6 5 4 -3 143.063 11.2645 9 -3 5 4 128.442 10.6821 7 3 -5 -4 124.452 9.99557 3 4 -3 -5 135.457 13.0072 2 4 -3 -5 111.047 10.9411 3 5 -4 -3 120.184 19.3361 2 5 -4 -3 131.62 10.7841 3 5 -4 -3 124.697 8.26751 8 -5 1 4 208.695 11.9614 7 -5 1 4 194.721 9.7118 1 -4 -5 -1 178.176 11.811 4 4 5 -1 184.191 10.2947 8 4 -5 -1 206.664 31.3774 2 -5 -1 4 201.302 12.8393 7 4 5 1 185.059 10.3367 6 5 -1 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409.715 26.407 2 0 6 0 399.719 19.3429 8 6 2 0 81.4764 7.04509 3 0 -6 2 40.3408 20.1756 2 0 6 -2 81.4406 8.31335 9 -6 -2 0 83.2872 10.3795 1 0 -6 -2 82.5485 7.26133 1 0 -6 -2 89.5031 10.7009 2 -6 -2 0 83.8727 8.64418 4 0 -6 -2 84.1963 6.48941 5 0 6 2 78.7519 6.9948 7 0 -6 -2 83.984 6.52137 4 0 6 4 93.1041 9.5097 6 -6 -4 0 92.2139 9.14061 5 -6 -4 0 95.4343 10.057 4 -6 -4 0 64.4689 11.2922 1 0 -6 -4 79.4452 8.73465 1 0 -6 -4 85.7213 7.18703 3 -6 1 1 112.309 8.67685 4 -6 -1 -1 91.3718 9.47081 4 1 6 -1 98.8593 8.856 9 1 6 -1 102.002 6.68105 8 -1 -6 -1 106.697 7.80221 4 -1 -6 -1 111.662 8.17393 5 -1 6 1 96.6595 8.35396 7 6 1 -1 110.653 8.80723 3 -1 -6 -1 101.02 11.363 2 1 -6 1 95.1933 18.2577 2 -6 -1 1 110.375 7.50096 6 -6 -1 1 123.41 8.94543 4 -1 6 -1 121.645 9.05951 9 -1 -6 1 111.657 10.5491 2 1 -6 -1 113.802 12.2476 2 1 6 1 115.549 7.45346 7 -6 -1 1 107.397 10.5778 1 1 -6 -1 125.494 6.84448 4 -6 -3 -1 16.8799 7.67365 4 6 3 -1 0.36956 3.53334 3 -1 -6 -3 22.3224 7.37843 1 -6 -3 -1 5.50478 8.43592 1 -1 -6 -3 16.59 3.68437 3 -1 6 3 14.8381 5.86083 7 -6 -3 1 8.89014 8.1259 1 1 -6 -3 15.6441 9.31713 2 1 -6 -3 15.5497 5.03836 3 1 -6 -3 14.3807 3.58282 5 1 6 3 12.7586 6.4592 6 -6 -3 1 11.9955 6.93323 4 -6 -3 1 11.8636 4.4775 7 1 -6 -3 10.583 5.21292 1 6 3 1 14.2472 4.27903 3 -6 -3 1 18.0002 5.88039 5 -1 6 5 481.731 26.0822 6 -6 -5 -1 458.198 26.446 1 1 -6 -5 499.279 25.5686 3 -6 -5 1 477.154 27.8205 1 -6 -5 1 449.242 23.8133 7 -6 -5 1 476.815 26.7476 5 -6 -5 1 436.138 25.1943 4 2 -6 0 66.9042 15.8846 2 -6 0 2 76.7215 7.05537 6 -6 0 2 87.605 8.40552 1 2 6 0 79.774 5.21888 7 6 0 -2 81.5676 8.03112 3 -6 0 2 76.0774 6.85027 5 -2 6 0 85.1558 6.89529 9 -2 -6 0 87.638 9.13956 2 -6 0 2 78.7464 8.26485 7 -2 -6 0 84.2795 7.18925 4 6 0 -2 78.1449 6.70913 9 -6 0 2 87.4461 7.43724 4 2 6 -2 1361.65 67.1642 9 6 2 -2 1396.91 70.1324 3 -6 2 2 1401.59 70.817 7 -2 -6 -2 1429.97 63.6964 4 6 2 -2 1322.84 65.0026 8 -2 -6 -2 1410.45 68.1084 5 -6 2 2 1356.39 62.9567 4 -2 6 2 1349.83 69.8682 7 -2 -6 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14.1001 13.09 2 6 -1 -3 10.9098 5.88952 8 -6 -1 3 14.2241 6.114 4 -6 -1 3 15.1498 5.89207 7 3 6 -3 312.341 18.9184 9 -3 6 3 297.58 18.6514 7 6 3 -3 310.661 18.5378 9 -6 3 3 315.917 19.0026 6 -6 3 3 301.691 15.4304 5 -6 3 3 292.769 15.2009 4 -6 3 3 319.158 19.3858 7 -3 -6 -3 307.474 18.3086 4 -3 -6 -3 311.102 19.5687 1 6 3 -3 302.365 17.2371 8 6 -3 -3 267.772 15.4064 8 -3 -6 3 211.329 23.2791 2 3 6 3 256.466 16.373 6 6 -3 -3 296.422 45.9534 2 3 -6 -3 282.159 21.9258 2 -6 -3 3 268.245 15.9221 7 6 -3 -3 290.561 17.6153 3 -6 -3 3 277.614 17.4164 1 6 5 -3 180.095 12.8741 8 -5 3 6 184.808 15.2509 7 -3 6 5 199.599 14.8311 7 6 5 -3 187.345 13.7094 9 6 -5 -3 158.524 34.738 2 5 -3 -6 190.249 14.9706 3 3 -6 -5 176.791 9.26935 5 6 -5 -3 168.069 11.0466 8 6 -5 -3 173.698 13.9597 3 3 -6 -5 184.652 13.6526 3 5 -3 -6 123.817 15.3054 2 -6 0 4 93.4188 8.27125 1 -4 -6 0 76.7785 8.80462 4 -6 0 4 77.8949 8.9863 7 6 0 -4 87.3725 8.51907 8 -4 6 2 168.923 12.2965 7 -6 2 4 190.148 12.6077 7 -6 2 4 165.951 12.5881 6 6 2 -4 167.463 11.7739 8 -4 -6 -2 168.482 11.4219 5 -4 -6 -2 174.179 13.0818 4 -4 -6 -2 161.16 13.545 1 4 6 -2 165.57 10.4825 8 6 -2 -4 116.991 27.1179 2 6 -2 -4 160.379 10.7122 8 4 6 2 148.274 8.82862 6 -6 -2 4 157.743 11.0095 7 -4 -6 2 142.694 9.91691 2 6 -2 -4 133.354 13.8914 3 4 -6 -2 147.15 21.7034 2 6 4 -4 180.43 13.0349 8 -6 4 4 200.65 14.3906 7 -6 4 4 199.141 14.0788 6 -4 6 4 176.815 14.3501 6 -6 4 4 188.944 9.68987 4 6 4 -4 212.698 15.0538 9 -4 6 4 184.271 13.7676 7 6 -4 -4 188.225 26.9111 2 4 -6 -4 184.439 13.8101 3 4 -4 -6 171.061 14.9269 3 6 -4 -4 187.632 14.8101 3 6 -4 -4 203.647 12.0392 8 5 6 -1 418.78 21.9238 8 -6 1 5 440.185 22.1837 1 -6 1 5 491.559 25.1402 7 -5 -6 -1 478.612 24.0592 4 -6 -1 5 455.346 27.2114 7 5 6 1 405.871 22.7721 6 6 -1 -5 474.264 35.4247 2 -5 -6 1 478.721 26.4101 1 5 -6 -1 274.389 59.6033 2 -6 3 5 201.714 14.7845 6 -3 5 6 188.586 16.5644 7 -5 6 3 193.26 14.9796 7 -5 -6 -3 199.172 15.4396 4 -6 3 5 194.869 14.9721 7 5 6 -3 190.409 12.7679 8 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17.7395 1 -1 -7 -2 315.53 20.8032 2 1 7 -2 303.225 17.6903 9 -1 -7 2 249.752 23.1592 2 -7 -2 1 285.308 15.9529 5 1 7 2 279.55 14.4088 7 -7 -2 1 289.953 17.6568 1 1 -7 -2 280.357 13.7978 4 -7 -2 1 262.364 15.9852 4 1 -7 -2 284.81 20.2552 2 -7 -4 -1 143.741 15.0987 1 -7 -4 -1 140.482 13.6721 4 -1 -7 -4 147.146 12.505 1 -1 7 4 145.831 11.6561 7 -1 7 4 154.923 12.6831 6 -1 -7 -4 140.851 9.88519 3 1 -7 -4 156.845 9.5722 5 -7 -4 1 150.748 13.1105 4 -7 -4 1 147.018 14.5707 1 1 -7 -4 168.821 16.9748 2 -7 -4 1 148.106 10.1617 7 1 -7 -4 154.156 11.408 1 1 -7 -4 166.624 11.2971 3 1 7 4 153.195 12.7468 6 -7 -4 1 147.773 12.3251 5 -1 7 6 122.802 12.8813 6 -7 -6 -1 115.86 12.8082 5 -7 -6 -1 118.116 15.8326 1 -7 -6 1 152.391 15.8323 1 -7 -6 1 108.254 7.62342 7 1 -7 -6 132.934 11.1152 3 -7 -6 1 124.172 12.4318 5 -2 -7 -1 273.981 20.0665 2 -2 -7 -1 301.045 16.6279 4 2 7 -1 282.824 14.6459 8 7 1 -2 314.517 18.2909 3 2 -7 1 192.243 38.3091 2 -7 1 2 304.496 18.2649 7 -2 -7 -1 286.36 18.3809 1 -7 1 2 290.712 16.3031 4 -2 7 1 301.101 17.707 7 -2 -7 -1 300.313 17.287 5 -7 1 2 290.245 16.0502 5 7 -1 -2 308.287 16.3912 3 -7 -1 2 282.724 15.2368 4 7 -1 -2 236.217 14.2453 9 -7 -1 2 256.51 17.1056 1 -7 -1 2 287.463 15.941 7 2 -7 -1 285.764 23.4495 2 -7 -1 2 282.258 15.0479 5 7 -1 -2 303.76 14.9456 8 -7 -1 2 249.327 14.1497 6 2 7 1 270.967 13.7222 7 -2 -7 1 275.782 16.921 2 -2 7 -1 274.979 15.7081 9 2 7 -3 184.525 12.638 9 7 3 -2 152.309 11.956 8 -2 -7 -3 184.181 11.588 5 -7 -3 -2 173.534 13.6164 4 -2 -7 -3 176.62 13.5557 1 -7 3 2 158.934 11.2502 4 -2 -7 -3 172.109 8.60316 3 -2 7 3 165.208 11.9088 7 -7 3 2 167.697 12.8596 7 -2 -7 -3 156.048 12.4818 4 -7 -3 2 177.354 11.7998 7 2 7 3 192.97 13.0229 6 -7 -3 2 186.274 12.8611 4 2 -7 -3 195.531 17.9894 2 2 -7 -3 176.213 11.1475 1 -7 -3 2 180.102 12.9463 5 -7 -3 2 173.485 14.8327 1 -7 5 2 31.2885 10.6527 7 -7 -5 -2 39.2907 13.6122 1 7 5 -2 28.2112 4.1778 6 -2 7 5 31.6171 10.2488 6 7 5 -2 35.3962 9.05946 8 -2 7 5 32.4638 9.29031 7 -7 -5 2 33.9711 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5 36.3172 8.80705 6 -5 -7 -2 40.5529 9.65755 5 5 7 -2 27.8426 8.13119 8 -5 -7 -2 22.7737 10.6278 4 -7 2 5 33.8318 9.83552 7 -5 -7 -2 50.479 11.9675 1 -5 -7 2 25.3475 10.6301 4 -5 -7 2 27.1326 7.08642 2 7 -2 -5 24.3363 24.7291 2 7 -2 -5 31.7762 10.8035 3 5 -7 -2 14.2496 26.4545 2 7 -2 -5 36.7073 8.47351 8 -7 -2 5 28.5311 9.11968 7 5 7 -4 189.877 14.7395 8 -7 4 5 193.581 16.4168 7 -7 4 5 192.492 11.6467 4 -5 -7 -4 204.447 19.9165 1 -7 4 5 200.95 16.3171 6 -5 7 4 202.569 16.5565 7 7 4 -5 203.025 15.6176 8 4 -5 -7 195.84 16.5688 3 7 -4 -5 200.91 17.077 3 5 -7 -4 197.677 16.1292 3 7 -4 -5 199.11 13.8295 8 5 -7 -4 201.348 11.3512 8 7 -4 -5 183.437 31.787 2 -7 6 5 101.701 8.35703 4 7 6 -5 129.827 14.414 9 -7 6 5 120.152 15.7868 6 -5 7 6 144.798 14.3345 7 -6 5 7 140.89 15.3481 6 -5 7 6 125.931 15.5836 6 7 6 -5 109.477 13.5967 8 6 -5 -7 149.378 15.4365 3 7 -6 -5 117.24 15.3775 3 5 -7 -6 128.198 21.462 2 7 -6 -5 132.816 10.1085 8 7 -6 -5 157.905 32.3706 2 5 -7 -6 124.055 14.5417 3 -6 -7 -1 102.831 13.7547 4 -7 1 6 121.294 12.8696 7 -7 1 6 110.884 10.1565 1 -6 -7 1 123.116 13.4705 4 -7 -1 6 105.187 12.695 7 -6 -7 1 125.67 15.2861 1 6 7 -3 135.928 12.2581 8 -6 7 3 108.799 8.44204 9 -6 -7 -3 170.137 16.3829 4 -7 3 6 132.803 13.4994 6 -6 7 3 141.343 14.6043 7 -7 3 6 154.848 15.2592 7 -6 -7 -3 168.802 17.9206 1 6 7 -3 162.699 13.4737 9 7 -3 -6 143.892 22.9896 2 3 -6 -7 167.885 14.7079 3 -6 -7 3 134.002 10.7433 2 7 -3 -6 161.027 15.4422 3 -5 6 7 134.172 15.975 7 -5 6 7 123.023 15.3666 6 -7 5 6 117.524 9.03907 4 -7 5 6 147.955 16.4148 6 7 5 -6 119.807 13.4241 8 6 7 -5 139.78 13.7136 8 -6 7 5 112.844 15.3558 6 6 7 -5 125.83 14.219 9 -7 5 6 125.163 14.8605 7 -6 7 5 107.302 14.4372 7 7 -5 -6 126.32 11.5861 8 7 -5 -6 147.468 15.5769 3 6 -7 -5 117.352 14.9751 3 6 -7 -5 131.427 9.929 8 6 -7 -5 126.512 30.2534 2 7 -5 -6 156.42 26.2651 2 5 -6 -7 128.414 14.9437 3 -7 -7 0 25.2538 14.5345 1 -7 -7 0 27.8336 13.0364 4 -7 2 7 262.847 18.174 7 -7 -7 -2 241.534 18.5576 4 -7 7 2 234.181 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231.335 12.5647 4 -8 -2 2 233.531 15.5396 4 8 -2 -2 242.284 16.1309 3 -8 -2 2 223.467 14.9117 5 -2 -8 2 218.625 19.3956 2 -8 -2 2 246.379 14.9399 7 -8 -2 2 252.672 17.5075 1 2 -8 -2 250.168 21.9487 2 -8 -4 -2 180.913 18.3588 4 -2 8 4 229.265 16.7548 7 8 4 -2 214.274 15.3852 8 -2 -8 -4 215.743 17.7857 1 -2 8 4 250.39 17.9283 6 -2 -8 -4 224.32 13.2606 3 -2 -8 -4 250.756 15.5775 5 2 -8 -4 246.106 15.571 3 -8 -4 2 240.489 17.1234 4 -8 -4 2 223.019 18.8671 1 -8 -4 2 226.633 14.6825 7 2 -8 -4 221.49 14.8587 1 2 -8 -4 215.903 21.5698 2 -8 -4 2 233.473 16.3546 5 2 8 4 246.476 16.7897 6 -8 -6 -2 35.0455 15.3243 1 -2 8 6 31.2007 11.5735 7 -2 8 6 29.7036 12.5957 6 8 6 -2 32.0358 10.9322 8 2 -8 -6 31.9548 9.596 3 -8 -6 2 37.7055 15.37 1 2 -8 -6 29.3465 5.74397 5 -8 -6 2 28.8349 13.5649 4 -8 -6 2 25.9109 9.94797 5 -8 -6 2 23.2597 6.13269 7 3 8 -1 126.123 8.0757 7 -8 1 3 145.908 12.0949 6 -3 -8 -1 147.424 14.0993 1 8 1 -3 153.854 13.4057 3 3 8 -1 141.848 9.98486 8 -3 -8 -1 160.691 15.8367 2 -3 -8 -1 162.202 12.6499 4 -3 8 1 164.483 10.4985 9 8 1 -3 144.103 12.374 9 -8 1 3 145.423 10.7663 5 -8 1 3 142.782 11.6325 4 -3 -8 -1 134.426 11.5163 5 -8 1 3 151.464 13.135 7 -3 -8 1 141.668 12.9201 2 3 -8 -1 158.078 24.0089 2 -8 -1 3 136.654 11.7566 7 -8 -1 3 147.365 11.6727 4 8 -1 -3 163.953 11.705 8 -8 -1 3 153.063 13.2556 1 -8 -1 3 151.185 10.987 5 8 -1 -3 155.545 13.7462 3 -3 -8 1 143.859 12.8498 4 -8 3 3 78.0322 9.40017 4 -8 3 3 74.899 11.8703 7 3 8 -3 76.6969 10.5895 9 -3 -8 -3 89.2751 13.4294 1 3 8 -3 87.1216 8.98181 8 -8 3 3 69.0632 7.09349 5 8 3 -3 75.5343 10.3401 8 -3 -8 -3 96.8658 10.2993 5 -3 -8 -3 84.4889 12.3181 4 -3 8 3 84.8495 11.0078 7 8 3 -3 90.1519 9.92756 9 -8 -3 3 88.7778 9.60809 7 -8 -3 3 91.7333 11.9654 4 3 8 3 89.1905 9.61118 6 3 -8 -3 105.54 17.2709 2 -8 -3 3 95.3098 9.95735 5 -8 -3 3 85.3607 13.5025 1 8 -3 -3 94.7193 9.79132 8 -3 -8 3 60.617 15.5554 2 -8 5 3 97.7403 7.53289 5 8 5 -3 101.049 12.2518 8 -8 5 3 115.835 14.1008 7 -3 8 5 107.105 14.0472 6 -3 8 5 114.428 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253.685 18.0588 1 -8 -2 4 248.004 15.6502 4 -4 -8 2 202.286 16.3193 2 8 -2 -4 245.933 15.3655 8 -8 -2 4 231.797 16.2105 7 -4 -8 -4 1706.18 92.8638 1 -8 4 4 1584.53 80.9779 4 -4 8 4 1734.85 88.6324 7 8 4 -4 1615.95 81.5283 8 4 8 -4 1641.05 79.9638 8 -8 4 4 1689.05 91.1014 7 8 4 -4 1809.65 88.8349 9 -8 4 4 1702.67 87.7283 6 4 8 -4 1750.61 84.5039 9 4 -8 -4 1737.33 81.7861 8 -8 -4 4 1721.58 87.9337 1 -8 -4 4 1637.36 89.7433 7 4 -8 -4 1778.83 98.0399 2 4 -8 -4 1810.83 85.7723 3 4 -8 -4 1613.42 83.9378 1 8 -4 -4 1740.18 86.7515 3 8 -4 -4 1802.76 82.9066 8 -8 -4 4 1894.84 85.143 4 -8 6 4 83.6406 14.7016 7 8 6 -4 143.244 14.0517 9 8 6 -4 81.9293 13.4077 8 -6 4 8 54.5123 13.9629 7 -4 8 6 109.494 15.1146 7 -8 -6 4 91.8334 16.6519 1 4 -8 -6 94.9308 13.3209 3 8 -6 -4 85.34 53.4752 2 -8 -6 4 78.5103 16.5323 4 8 -6 -4 105.085 15.5685 3 8 -6 -4 89.4575 10.3488 8 -5 -8 -1 172.986 11.3499 3 -8 1 5 225.202 14.2794 4 -5 -8 -1 215.187 16.662 4 -8 1 5 228.932 14.9481 1 -5 -8 -1 212.626 18.594 1 -8 1 5 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46.1257 16.0419 3 -9 -7 4 36.429 18.0582 4 -9 -7 4 54.6254 19.7323 1 4 -9 -7 51.3665 13.0127 3 -9 0 5 6.46615 11.1694 1 -5 -9 0 9.85775 9.10195 5 9 0 -5 6.23211 11.3499 3 9 0 -5 8.87098 9.53067 8 -5 -9 0 6.34329 12.5221 4 -5 -9 0 0.29275 12.3472 2 -9 0 5 5.8475 10.8302 7 -5 -9 0 11.7122 14.183 1 -9 0 5 10.4456 10.1164 4 -5 -9 -2 179.977 16.487 5 5 9 -2 189.441 14.1884 8 -5 -9 -2 180.363 19.8082 1 -9 2 5 179.933 16.1704 6 -5 9 2 186.921 12.4191 9 5 9 -2 182.8 16.3879 9 -9 2 5 162.355 13.592 4 -9 2 5 199.818 17.2285 7 -5 -9 -2 171.769 17.6048 4 -5 9 2 184.974 17.5053 7 -5 -9 2 166.023 16.7166 4 5 -9 -2 186.151 40.2925 2 -9 -2 5 202.945 18.0317 1 9 -2 -5 189.906 14.9601 8 5 9 2 181.404 13.1975 6 -9 -2 5 204.609 16.4074 4 -9 -2 5 184.679 16.145 7 -5 -9 2 188.252 15.8147 2 -9 4 5 146.792 16.7773 6 -5 9 4 169.356 16.241 7 -9 4 5 157.533 12.9057 4 9 4 -5 171.749 18.208 9 9 4 -5 149.648 15.0467 8 -9 4 5 179.434 17.7665 7 -5 -9 -4 159.443 15.9171 5 5 9 -4 157.582 15.6011 9 -5 -9 -4 145.419 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29.8636 17.2396 7 8 9 -5 48.4499 14.794 8 -8 9 5 30.9541 18.952 6 9 -5 -8 48.2496 13.2812 8 5 -8 -9 23.1213 15.2494 3 8 -9 -5 62.3713 54.1889 2 9 -5 -8 31.2086 16.9503 3 -9 7 8 71.0163 18.2774 6 8 9 -7 47.7794 16.1834 8 -8 9 7 50.1406 19.2977 6 -7 8 9 40.8005 19.2621 7 -8 9 7 61.6497 19.6518 7 9 7 -8 62.7603 16.1143 8 7 -8 -9 67.9983 17.2595 3 8 -9 -7 62.1568 18.7076 3 8 -9 -7 18.5205 37.202 2 8 -9 -7 51.5109 10.1359 8 9 -7 -8 40.5108 19.5978 3 9 -7 -8 66.373 12.8443 8 -9 -9 0 136.367 26.1831 1 -9 -9 0 145.228 22.2231 4 -9 9 2 111.438 18.8065 7 -9 -9 -2 102.187 20.694 4 -9 -9 2 240.44 40.784 1 -9 -9 -4 2.45981 14.2264 5 -9 4 9 25.3794 19.5022 7 9 9 -4 24.227 15.5653 9 -9 9 4 41.0969 17.7253 7 9 9 -4 37.5273 16.2222 8 -9 -9 4 38.1968 24.2067 1 9 -9 -4 14.8463 19.1752 3 -6 9 9 14.3757 13.8998 6 -9 6 9 35.5117 18.7636 7 9 9 -6 41.0789 15.068 9 -9 9 6 22.6052 17.6908 7 -9 9 6 27.4767 19.6989 6 9 9 -6 25.7259 15.9549 8 -6 9 9 50.9845 19.103 7 9 -9 -6 2.23287 62.4436 2 6 -9 -9 36.2601 15.3752 3 9 -6 -9 45.3882 12.8936 8 9 -6 -9 40.7978 18.0067 3 9 -9 -6 59.4711 20.29 3 -9 9 8 39.3427 21.3408 6 -9 8 9 42.2266 17.6065 6 -8 9 9 7.53815 20.1268 6 -9 9 8 31.6175 18.8007 7 -8 9 9 25.4317 20.5124 7 8 -9 -9 33.5062 18.4101 3 9 -8 -9 20.8587 18.3271 3 9 -8 -9 18.2414 12.7814 8 8 -9 -9 32.1054 12.2104 8 9 -9 -8 6.95243 19.5049 3 9 -9 -8 28.1923 11.5638 8 0 -10 0 748.725 44.3799 2 0 -10 0 686.626 32.7226 4 -10 0 0 700.109 35.3429 4 0 10 0 719.619 32.2978 7 0 10 0 700.599 34.1675 9 0 -10 -2 75.7219 12.6712 1 0 -10 -2 81.3392 16.0585 2 0 10 -2 76.2795 10.4561 9 0 10 -2 78.7878 7.73676 8 -10 -2 0 70.4414 13.8638 4 0 10 2 64.6222 9.82462 7 0 -10 2 79.3007 33.2548 2 0 -10 -2 74.4467 10.7772 4 0 -10 -4 31.331 8.71696 3 0 10 4 49.9373 11.5247 7 -10 -4 0 31.323 12.3732 5 0 -10 -4 44.9782 17.0042 2 -10 -4 0 57.7623 15.8652 4 -10 -4 0 87.9863 18.9745 1 0 10 4 37.0847 12.6738 6 0 -10 -4 39.1332 12.7953 1 -10 -6 0 11.3135 13.169 5 -10 -6 0 24.6751 17.1089 4 0 -10 -6 16.5426 8.6401 5 -10 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153.563 12.3833 7 0 -11 -1 139.348 21.0942 2 -11 -1 0 154.542 17.9281 4 0 11 -1 137.462 13.8259 9 -11 -3 0 79.9061 16.5376 4 0 -11 -3 90.6375 19.1013 2 0 -11 -3 85.1765 14.6959 1 0 -11 -3 99.4284 12.9151 4 0 11 3 87.1778 12.0053 7 -11 -5 0 49.2997 19.0736 1 0 -11 -5 42.3821 20.0433 2 -11 -5 0 56.6455 17.9295 4 0 -11 -5 37.1797 8.94921 5 0 -11 -5 46.2597 9.87335 3 -11 -5 0 33.6864 14.654 5 0 11 5 56.4596 15.1316 6 0 -11 -5 42.6797 14.4788 1 -11 -7 0 156.295 25.3149 1 -11 -7 0 113.818 17.9853 5 0 -11 -7 146.256 12.8866 5 0 11 7 121.857 17.828 6 -11 -7 0 124.335 22.0384 4 -11 -9 0 43.4688 16.6686 5 -11 -9 0 54.8594 26.5278 1 1 11 0 142.692 11.6191 7 1 -11 0 130.556 13.8179 4 -1 -11 0 154.872 15.5744 4 -1 11 0 143.239 13.4221 7 1 -11 0 174.394 28.3651 2 11 0 -1 122.577 14.5066 3 1 11 0 144.346 13.9851 9 -1 -11 0 136.666 19.6717 2 -1 11 0 133.447 13.0434 9 -11 0 1 177.321 18.1886 4 -1 11 2 159.622 14.2791 7 -1 -11 -2 175.008 17.5858 1 -1 -11 -2 182.938 15.7601 4 -1 -11 -2 172.393 20.8177 2 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21.7861 4 11 -6 -5 69.692 19.1341 3 5 -11 -6 27.8155 15.9423 3 -11 -6 5 43.0066 22.7883 1 11 8 -5 17.4145 18.1762 8 -5 11 8 1.60553 18.5209 6 -11 8 5 -1.5548 19.2443 7 11 8 -5 16.6308 14.978 9 -11 8 5 12.3911 18.5569 6 -5 11 8 -7.2563 17.6514 7 5 -11 -8 3.53379 15.751 3 -11 -8 5 -4.1197 24.4306 4 11 -8 -5 23.6375 19.2563 3 -11 -8 5 20.6736 26.5231 1 11 1 -6 124.689 16.1064 8 -6 -11 -1 95.3113 14.6091 5 -6 -11 -1 94.1532 19.8143 2 -6 -11 -1 87.9119 19.2765 4 -11 1 6 114.197 14.8313 4 -11 1 6 81.7005 16.3438 7 -6 -11 -1 87.6196 22.3234 1 -6 11 1 36.2588 19.226 7 -11 -1 6 84.7812 17.7533 1 -6 -11 1 98.86 15.2593 2 11 -1 -6 99.3064 17.5005 3 -6 -11 1 63.9107 22.2094 1 11 -1 -6 108.907 15.5792 8 -11 -1 6 82.9671 16.446 4 -6 -11 1 71.9242 19.702 4 -11 -1 6 99.9134 15.8842 7 6 11 1 73.4983 10.6919 6 6 11 -3 108.435 16.5199 9 6 11 -3 105.824 15.4615 8 -6 -11 -3 102.369 19.7615 4 -11 3 6 110.461 14.3109 4 -11 3 6 139.761 16.2971 6 -6 -11 -3 106.734 15.9254 5 -6 -11 -3 109.371 22.2857 1 -11 3 6 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-1.5749 18.1043 7 -14 4 4 8.15789 16.8756 6 -4 -14 -4 -14.551 24.1794 1 4 14 -4 9.29431 15.1928 9 4 14 4 13.3545 15.2528 6 14 -4 -4 11.3136 20.4651 3 4 -14 -4 -1.3371 17.8097 3 -14 -4 4 14.0617 24.0064 1 -14 -4 4 27.43 23.4443 4 4 -14 -4 47.9371 37.9071 2 -5 14 1 -1.5019 21.8331 7 14 1 -5 6.55394 15.5811 3 -5 -14 -1 20.137 23.646 4 -14 1 5 14.6972 18.559 7 -14 1 5 2.64662 19.3207 4 -5 -14 -1 5.18566 19.8831 2 5 14 -1 -9.0242 17.0302 9 -5 -14 -1 -9.717 27.4508 1 -5 -14 1 9.70032 25.3327 4 5 -14 -1 25.1889 69.6309 2 -5 -14 1 -12.959 26.7319 1 -14 -1 5 22.8685 20.706 4 -14 -1 5 12.108 16.7339 7 14 -1 -5 14.0993 18.6871 3 14 -3 -5 35.8096 22.6948 3 -14 -3 5 40.4142 24.463 1 0 -15 1 -22.326 24.0997 4 0 -15 -1 -29.142 20.4373 4 0 -15 -1 27.2928 31.5146 2 0 -15 1 -36.979 53.363 2 0 15 -1 13.1602 13.2129 9 0 15 1 -6.9356 14.7359 9 -15 0 1 1.67563 18.9982 7 1 -15 0 1.48423 45.2013 2 -1 15 0 20.6455 15.8988 7 -15 0 1 0.65141 16.0242 5 1 15 0 12.2482 15.7022 9 -1 -15 0 0.87455 31.2158 2 -1 -15 0 10.8577 22.9055 4 1 -15 0 -15.865 19.7373 4 -1 15 0 8.05789 12.9917 9 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Co1 N1 110.9(4) 34 9_655 ? N1 Co1 N1 110.9(4) 32_554 . ? N1 Co1 N1 106.6(8) 9_655 . ? N1 Co1 N1 106.6(8) 34 32_554 ? N1 Co1 N1 110.9(4) 9_655 32_554 ? N1 Co1 N1 110.9(4) 34 . ? C2 N1 Co1 130.4(9) . . ? C2 N1 C1 104.0(13) . . ? C1 N1 Co1 125.1(11) . . ? N1 C2 N1 113.0(17) . 19_665 ? N1 C2 C3 123.5(8) . . ? N1 C2 C3 123.5(8) 19_665 . ? N1 C1 H1 125.3 . . ? C1 C1 N1 109.5(10) 19_665 . ? C1 C1 H1 125.3 19_665 . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N3 N2 N3 180.000(13) . 2_565 ? N4 N5 N4 90(10) . 20 ? N4 N5 N4 90(10) 19_665 3_665 ? N4 N5 N4 165(10) . 3_665 ? N4 N5 N4 88(10) 3_665 20 ? N4 N5 N4 88(10) . 19_665 ? N4 N5 N4 165(10) 19_665 20 ? N2 N3 N3 0.000(5) . 2_565 ? N5 N4 N4 7(10) . 3_665 ? N5 N4 N4 46(9) . 19_665 ? N5 N4 N4 45(10) . 20 ? N4 N4 N4 46(9) 19_665 3_665 ? N4 N4 N4 44(9) 20 3_665 ? N4 N4 N4 90.00(2) 19_665 20 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 N1 2.007(13) 34 ? Co1 N1 2.007(13) . ? Co1 N1 2.007(13) 9_655 ? Co1 N1 2.007(13) 32_554 ? N1 C2 1.322(17) . ? N1 C1 1.382(12) . ? C2 C3 1.52(2) . ? C1 C1 1.28(4) 19_665 ? C1 H1 1.0770 . ? C3 H3A 1.0830 . ? C3 H3B 1.0830 . ? C3 H3C 1.0830 . ? N2 N3 0.78(9) . ? N2 N3 0.78(9) 2_565 ? N5 N4 0.90(9) 3_665 ? N5 N4 0.90(9) 19_665 ? N5 N4 0.90(9) . ? N5 N4 0.90(9) 20 ? N8 N9 0.69(10) . ? N3 N3 1.56(18) 2_565 ? N6 N7 1.00(18) . ? N4 N4 1.2(2) 19_665 ? N4 N4 1.78(17) 3_665 ? N4 N4 1.3(2) 20 ? 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 173.2(6) . . . 19_665 ? Co1 N1 C2 C3 -5(3) . . . . ? Co1 N1 C1 C1 -173.4(8) . . . 19_665 ? C2 N1 C1 C1 -0.4(14) . . . 19_665 ? C1 N1 C2 N1 1(2) . . . 19_665 ? C1 N1 C2 C3 -177.7(19) . . . . ? N4 N5 N4 N4 83(12) 3_665 . . 20 ? N4 N5 N4 N4 165(24) 19_665 . . 20 ? N4 N5 N4 N4 -83(13) 20 . . 3_665 ? N4 N5 N4 N4 83(12) 19_665 . . 3_665 ? N4 N5 N4 N4 -83(12) 3_665 . . 19_665 ? N4 N5 N4 N4 -165(24) 20 . . 19_665 ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.000 0.000 218.4 24.3 '1 CH2CH3OH' 2 0.500 0.500 0.500 218.4 24.3 '1 CH2CH3OH'