#------------------------------------------------------------------------------ #$Date: 2024-07-05 15:58:08 +0300 (Fri, 05 Jul 2024) $ #$Revision: 292755 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571728.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_1571728 loop_ _publ_author_name 'Trotta, Caterina' 'Dahiya, Pardeep' 'Baldinelli, Lorenzo' 'Menendez Rodriguez, Gabriel' 'Chakraborty, Priyanka' 'Bistoni, Giovanni' 'De Angelis, Filippo' 'Sundararaju, Basker' 'Macchioni, Alceo' _publ_section_title ; A cobalt molecular catalyst for hydrogen evolution reaction with remarkable activity in phosphate buffered water solution ; _journal_issue 13 _journal_name_full 'Catalysis Science & Technology' _journal_page_first 3699 _journal_page_last 3706 _journal_paper_doi 10.1039/D4CY00209A _journal_volume 14 _journal_year 2024 _chemical_formula_moiety 'C17 H25 Co I N2, I' _chemical_formula_sum 'C17 H25 Co I2 N2' _chemical_formula_weight 570.144 _chemical_name_systematic Complex-2 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_Int_Tables_number 2 _atom_sites_solution_primary dual _audit_creation_date 2023-09-22 _audit_creation_method ; Olex2 1.5 (compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6394) ; _audit_update_record ; 2023-09-27 deposited with the CCDC. 2024-05-28 downloaded from the CCDC. ; _cell_angle_alpha 89.106(2) _cell_angle_beta 83.431(2) _cell_angle_gamma 76.170(2) _cell_formula_units_Z 2 _cell_length_a 8.2020(7) _cell_length_b 9.8816(9) _cell_length_c 12.3164(11) _cell_measurement_reflns_used 9707 _cell_measurement_temperature 273.15 _cell_measurement_theta_max 28.390 _cell_measurement_theta_min 2.228 _cell_volume 962.86(15) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_collection 'SAINT V8.38A (Bruker, 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 273.15 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 5.6 _diffrn_detector_type 'Bruker SMART CCD 6000 area detector' _diffrn_measured_fraction_theta_full 0.9983 _diffrn_measured_fraction_theta_max 0.9958 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART CCD 6000 area detector' _diffrn_measurement_method '\w scans' _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 0.0468 _diffrn_reflns_av_unetI/netI 0.0443 _diffrn_reflns_Laue_measured_fraction_full 0.9983 _diffrn_reflns_Laue_measured_fraction_max 0.9958 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 15272 _diffrn_reflns_point_group_measured_fraction_full 0.9983 _diffrn_reflns_point_group_measured_fraction_max 0.9958 _diffrn_reflns_theta_full 25.2417 _diffrn_reflns_theta_max 28.39 _diffrn_reflns_theta_min 2.57 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_target Mo _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 4.096 _exptl_absorpt_correction_T_max 0.921 _exptl_absorpt_correction_T_min 0.863 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1915 before and 0.0625 after correction. The Ratio of minimum to maximum transmission is 0.6720. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'metallic greenish green' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier greenish _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.967 _exptl_crystal_description needle _exptl_crystal_F_000 547.299 _exptl_crystal_preparation 'Slow evaporation' _exptl_crystal_recrystallization_method 'Slow evaporation' _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.8570 _refine_diff_density_min -1.1378 _refine_diff_density_rms 0.1521 _refine_ls_d_res_high 0.7474 _refine_ls_d_res_low 7.9123 _refine_ls_goodness_of_fit_ref 0.7766 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 37 _refine_ls_number_parameters 205 _refine_ls_number_reflns 4792 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.7766 _refine_ls_R_factor_all 0.0307 _refine_ls_R_factor_gt 0.0269 _refine_ls_shift/su_max 0.0008 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0913 _refine_ls_wR_factor_ref 0.1000 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 10 _reflns_limit_h_min -10 _reflns_limit_k_max 13 _reflns_limit_k_min -13 _reflns_limit_l_max 16 _reflns_limit_l_min 0 _reflns_number_gt 4352 _reflns_number_total 4792 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL 19sepa_1_0m_a.res in P-1 REM Old TITL 19sepa_1_0m in P-1 REM SHELXT solution in P-1: R1 0.057, Rweak 0.005, Alpha 0.039 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C17 Co I2 N2 CELL 0.71073 8.202 9.8816 12.3164 89.106 83.431 76.17 ZERR 2 0.0007 0.0009 0.0011 0.002 0.002 0.002 LATT 1 SFAC C H Co I N UNIT 34 50 2 4 4 L.S. 10 PLAN 20 SIZE 0.02 0.03 0.05 TEMP 0 CONF BOND FMAP 2 list 4 MORE -1 ACTA BOND $H OMIT -3 -1 2 OMIT 0 1 0 OMIT -1 -2 4 WGHT 0.1 FVAR 0.428714 REM REM REM I1 4 0.67243 0.15083 0.38831 11.00000 0.01711 0.02234 0.01836 = 0.00219 -0.00416 -0.00570 Co1 3 0.41586 0.21014 0.27260 11.00000 0.01489 0.01710 0.01040 = 0.00110 -0.00066 -0.00681 N1 5 0.27479 0.29490 0.40723 11.00000 0.01754 0.01842 0.01578 = -0.00136 -0.00112 -0.00542 N2 5 0.43352 0.40754 0.24668 11.00000 0.02008 0.01954 0.01521 = 0.00118 -0.00088 -0.00756 AFIX 13 H2 2 0.34925 0.44656 0.20565 11.00000 -1.20000 AFIX 0 C1 1 0.53078 0.08376 0.13837 11.00000 0.02439 0.01735 0.01018 = 0.00026 0.00193 -0.01007 C2 1 0.39175 0.18560 0.10737 11.00000 0.02427 0.02061 0.01135 = -0.00119 0.00211 -0.00987 C3 1 0.24104 0.17389 0.17528 11.00000 0.01726 0.02021 0.01320 = -0.00030 -0.00205 -0.00785 C4 1 0.28767 0.05484 0.24259 11.00000 0.02095 0.02261 0.01235 = 0.00017 -0.00280 -0.01256 C5 1 0.46458 -0.00053 0.22202 11.00000 0.02550 0.01915 0.01111 = -0.00054 -0.00080 -0.00911 C6 1 0.71207 0.05584 0.08700 11.00000 0.02313 0.02434 0.01946 = -0.00045 0.00419 -0.00888 AFIX 137 H6a 2 0.73358 0.13963 0.05436 11.00000 -1.50000 H6b 2 0.78629 0.02576 0.14212 11.00000 -1.50000 H6c 2 0.73154 -0.01563 0.03186 11.00000 -1.50000 AFIX 0 C7 1 0.39097 0.28608 0.01434 11.00000 0.02529 0.02299 0.01305 = 0.00440 -0.00305 -0.00892 AFIX 137 H7a 2 0.34117 0.37919 0.04116 11.00000 -1.50000 H7b 2 0.50488 0.28009 -0.01765 11.00000 -1.50000 H7c 2 0.32637 0.26309 -0.03989 11.00000 -1.50000 AFIX 0 C8 1 0.06718 0.25947 0.16748 11.00000 0.01542 0.02968 0.02327 = 0.00440 -0.00521 -0.00758 AFIX 137 H8a 2 0.00011 0.26080 0.23683 11.00000 -1.50000 H8b 2 0.07200 0.35291 0.14773 11.00000 -1.50000 H8c 2 0.01715 0.21995 0.11285 11.00000 -1.50000 AFIX 0 C9 1 0.16949 -0.01504 0.31092 11.00000 0.02699 0.02760 0.01660 = 0.00012 0.00336 -0.01650 AFIX 137 H9a 2 0.22398 -0.06057 0.37114 11.00000 -1.50000 H9b 2 0.06953 0.05338 0.33827 11.00000 -1.50000 H9c 2 0.13915 -0.08276 0.26717 11.00000 -1.50000 AFIX 0 C10 1 0.56075 -0.13134 0.27022 11.00000 0.02743 0.01715 0.02090 = -0.00060 0.00061 -0.00402 AFIX 137 H10a 2 0.67958 -0.14208 0.24930 11.00000 -1.50000 H10b 2 0.53803 -0.12595 0.34844 11.00000 -1.50000 H10c 2 0.52629 -0.20987 0.24381 11.00000 -1.50000 AFIX 0 C11 1 0.18923 0.22854 0.48289 11.00000 0.02307 0.01876 0.01781 = -0.00134 0.00372 -0.00893 AFIX 43 H11 2 0.18220 0.13850 0.46718 11.00000 -1.20000 AFIX 0 C12 1 0.11251 0.28788 0.58155 11.00000 0.02329 0.02732 0.01595 = -0.00057 0.00239 -0.00854 AFIX 43 H12 2 0.05437 0.23918 0.63106 11.00000 -1.20000 AFIX 0 C13 1 0.12345 0.42240 0.60604 11.00000 0.02078 0.02578 0.01837 = -0.00370 -0.00078 -0.00219 AFIX 43 H13 2 0.07357 0.46489 0.67246 11.00000 -1.20000 AFIX 0 C14 1 0.20976 0.49138 0.52982 11.00000 0.01885 0.02318 0.02205 = -0.00145 -0.00331 -0.00561 AFIX 43 H14 2 0.21754 0.58165 0.54399 11.00000 -1.20000 AFIX 0 C15 1 0.28521 0.42463 0.43137 11.00000 0.01591 0.01964 0.02056 = -0.00105 -0.00560 -0.00489 C16 1 0.39536 0.48735 0.35134 11.00000 0.02396 0.01928 0.01740 = 0.00038 -0.00344 -0.01106 AFIX 23 H16a 2 0.49992 0.48715 0.38110 11.00000 -1.20000 H16b 2 0.33898 0.58329 0.33831 11.00000 -1.20000 AFIX 0 C17 1 0.59081 0.43409 0.18781 11.00000 0.02281 0.02505 0.02224 = 0.00467 0.00181 -0.01275 AFIX 137 H17a 2 0.68531 0.39029 0.22567 11.00000 -1.50000 H17b 2 0.60692 0.39647 0.11491 11.00000 -1.50000 H17c 2 0.58199 0.53268 0.18474 11.00000 -1.50000 AFIX 0 I2 4 0.12564 0.66903 0.12729 11.00000 0.02421 0.02268 0.01549 = 0.00139 0.00044 -0.00490 HKLF 4 END Q1 1 0.62963 0.083333 0.4 11 0.05 1.86 Q2 1 0.62963 0.194444 0.444444 11 0.05 0.99 Q3 1 0.074074 0.722222 0.088889 11 0.05 0.87 Q4 1 0.148148 0.611111 0.177778 11 0.05 0.83 Q5 1 0.62963 0.194444 0.333333 11 0.05 0.78 REM The information below was added by Olex2. REM REM R1 = 0.0269 for 4352 Fo > 4sig(Fo) and 0.0307 for all 4792 data REM 205 parameters refined using 0 restraints REM Highest difference peak 1.8570, deepest hole -1.1378 REM Mean Shift 0.0001, Max Shift 0.0008. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0307 REM R1_gt = 0.0269 REM wR_ref = 0.1000 REM GOOF = 0.7766 REM Shift_max = 0.0008 REM Shift_mean = 0.0001 REM Reflections_all = 4792 REM Reflections_gt = 4352 REM Parameters = 205 REM Hole = -1.1378 REM Peak = 1.8570 REM Flack = n/a ; _cod_data_source_file d4cy00209a2.cif _cod_data_source_block 19sepa_1_0m _cod_depositor_comments 'Adding full bibliography for 1571727--1571728.cif.' _cod_database_code 1571728 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: N2(H2) 2.b Secondary CH2 refined with riding coordinates: C16(H16a,H16b) 2.c Aromatic/amide H refined with riding coordinates: C11(H11), C14(H14), C13(H13), C12(H12) 2.d Idealised Me refined as rotating group: C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a, H10b,H10c), C17(H17a,H17b,H17c) ; _iucr_refine_fcf_details ; data_19sepa_1_0m_CCDC1 _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 _cell_length_a 8.2020(7) _cell_length_b 9.8816(9) _cell_length_c 12.3164(11) _cell_angle_alpha 89.106(2) _cell_angle_beta 83.431(2) _cell_angle_gamma 76.170(2) _cell_volume 962.86(15) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -10 -7 1 459.821 455.166 51.144 6.970 o -10 -7 2 1069.940 1123.980 62.394 2.090 o -10 -6 1 391.455 341.202 42.072 10.355 o -10 -6 2 2192.030 2351.160 132.403 0.484 o -10 -6 3 189.386 141.818 42.438 15.635 o -10 -5 1 316.259 274.355 40.261 12.967 o -10 -5 2 938.427 908.962 83.762 2.102 o -10 -5 3 522.079 572.902 50.458 6.029 o -10 -5 4 2256.680 2097.900 119.675 0.523 o -10 -4 1 493.138 410.378 43.498 8.097 o -10 -4 2 2384.450 2344.780 132.702 0.445 o -10 -4 3 3.081 13.341 13.874 170.374 o -10 -4 4 36.124 27.063 16.323 118.492 o -10 -3 1 107.797 120.368 25.699 41.824 o -10 -3 2 1.701 -9.892 9.448 368.156 o -10 -3 3 3524.510 3637.390 185.857 0.204 o -10 -3 4 369.970 366.449 41.833 10.568 o -10 -2 1 2296.480 2286.150 133.775 0.466 o -10 -2 2 0.165 12.774 15.506 136.585 o -10 -2 3 712.738 630.880 56.672 4.155 o -10 -2 4 260.647 220.054 34.359 18.349 o -10 -1 1 60.193 43.527 26.660 44.379 o -10 -1 2 379.978 441.690 50.016 8.005 o -10 -1 3 912.568 850.792 68.557 2.597 o -10 -1 4 1008.640 1057.830 76.804 2.003 o -10 0 1 2.826 23.437 14.638 152.726 o -10 0 2 2574.020 2637.440 151.467 0.364 o -10 0 3 331.562 283.902 42.719 11.649 o -10 1 1 143.466 162.765 34.312 23.443 o -10 1 2 238.405 252.748 42.115 13.897 o -9 -9 1 1812.990 1942.290 69.077 0.838 o -9 -9 2 71.853 76.326 11.695 172.466 o -9 -9 3 147.160 156.257 17.788 60.643 o -9 -8 1 234.977 243.116 18.956 35.559 o -9 -8 2 260.885 256.713 19.628 31.047 o -9 -8 3 484.882 491.960 27.571 10.487 o -9 -8 4 320.842 356.985 24.292 19.354 o -9 -7 1 0.106 1.137 10.376 305.281 o -9 -7 2 1996.060 2027.170 74.983 0.716 o -9 -7 3 60.920 50.355 9.051 286.155 o -9 -7 4 718.778 746.641 36.037 4.980 o -9 -7 5 554.450 512.666 28.393 8.817 o -9 -6 1 26.718 33.449 8.043 449.795 o -9 -6 2 190.828 207.816 18.434 45.279 o -9 -6 3 68.190 78.492 23.630 53.909 o -9 -6 4 920.040 887.782 40.067 3.329 o -9 -6 5 0.602 -6.514 4.265 1806.410 o -9 -6 6 1839.200 1939.840 71.374 0.818 o -9 -5 1 3746.090 4042.340 152.273 0.192 o -9 -5 2 1518.530 1529.710 67.173 1.187 o -9 -5 3 131.684 117.150 15.943 79.190 o -9 -5 4 675.054 666.117 36.541 5.616 o -9 -5 5 376.132 392.119 31.317 13.493 o -9 -5 6 435.361 394.135 23.243 14.180 o -9 -5 7 103.671 94.703 12.565 126.780 o -9 -4 1 443.839 391.563 39.029 9.836 o -9 -4 2 165.861 149.442 13.679 73.966 o -9 -4 3 3618.880 3559.280 135.158 0.222 o -9 -4 4 1.055 2.312 9.586 357.577 o -9 -4 5 151.811 139.034 14.663 75.956 o -9 -4 6 524.117 528.514 31.514 8.752 o -9 -4 7 1353.870 1315.720 51.545 1.592 o -9 -3 1 4384.390 4509.010 217.569 0.135 o -9 -3 2 456.666 389.511 38.731 9.707 o -9 -3 3 810.713 799.467 39.223 4.083 o -9 -3 4 21.372 29.488 6.779 635.055 o -9 -3 5 1458.140 1448.320 64.424 1.298 o -9 -3 6 113.588 128.684 15.053 89.487 o -9 -3 7 67.169 88.733 13.967 131.276 o -9 -2 1 971.780 919.976 67.703 2.400 o -9 -2 2 1071.150 1145.720 76.210 1.844 o -9 -2 3 778.605 750.420 59.033 3.496 o -9 -2 4 1669.190 1535.410 97.411 0.916 o -9 -2 5 31.468 24.241 6.886 588.344 o -9 -2 6 101.452 90.304 13.074 123.350 o -9 -2 7 756.387 705.627 39.036 4.701 o -9 -1 1 162.271 178.551 32.421 24.669 o -9 -1 2 4510.980 4537.590 220.212 0.130 o -9 -1 3 57.891 70.548 26.116 45.610 o -9 -1 4 96.914 96.925 13.575 118.138 o -9 -1 5 0.132 6.660 5.719 1003.160 o -9 -1 6 1966.850 1958.840 82.876 0.723 o -9 -1 7 81.600 69.696 12.171 157.724 o -9 0 1 67.245 49.695 20.633 70.925 o -9 0 2 369.524 405.898 74.539 4.687 o -9 0 3 938.624 1062.040 89.502 1.866 o -9 0 4 2634.140 2748.340 146.748 0.354 o -9 0 5 140.184 149.802 41.622 16.959 o -9 0 6 89.815 74.058 22.970 54.859 o -9 0 7 0.659 2.322 6.028 904.200 o -9 1 1 1385.140 1426.210 96.178 1.141 o -9 1 2 1349.330 1409.930 94.703 1.185 o -9 1 3 611.582 617.790 58.217 4.594 o -9 1 4 115.737 113.171 23.044 49.575 o -9 1 5 2766.830 2883.330 154.131 0.321 o -9 1 6 208.288 184.145 29.979 25.289 o -9 2 1 235.969 222.790 36.784 17.397 o -9 2 2 248.791 220.457 46.247 12.121 o -9 2 3 4030.680 4051.830 207.379 0.160 o -9 2 4 115.554 120.628 26.144 40.036 o -9 2 5 1506.880 1564.250 100.314 0.986 o -9 3 1 1231.700 1182.910 149.895 0.883 o -9 3 2 240.455 248.530 41.358 14.280 o -9 3 3 742.582 744.446 65.901 3.331 o -9 3 4 270.108 328.572 43.381 12.081 o -9 4 1 11.858 15.620 32.645 30.792 o -9 4 2 17.297 4.534 20.675 76.585 o -8 -10 1 1010.670 1108.860 46.290 2.523 o -8 -10 2 46.925 45.634 9.204 309.115 o -8 -10 3 267.690 252.811 27.164 23.014 o -8 -10 4 156.177 215.400 18.956 49.145 o -8 -9 1 266.591 238.161 24.107 26.459 o -8 -9 2 373.762 418.961 24.809 15.450 o -8 -9 3 2755.240 2812.190 91.339 0.385 o -8 -9 4 7.159 2.689 11.849 233.554 o -8 -9 5 18.960 30.433 8.308 442.849 o -8 -8 1 129.003 112.254 12.842 103.603 o -8 -8 2 234.241 278.623 19.038 33.448 o -8 -8 3 53.417 57.337 9.720 264.161 o -8 -8 4 3169.070 3409.380 139.849 0.263 o -8 -8 5 1488.230 1476.120 54.715 1.314 o -8 -8 6 923.313 1018.020 46.099 2.923 o -8 -8 7 213.684 227.199 29.206 24.730 o -8 -7 1 133.308 131.832 17.427 68.459 o -8 -7 2 1586.640 1704.030 58.996 1.099 o -8 -7 3 58.302 43.070 8.198 344.037 o -8 -7 4 876.845 933.391 40.964 3.388 o -8 -7 5 213.654 205.922 19.665 39.493 o -8 -7 6 2692.030 2793.450 88.861 0.400 o -8 -7 7 221.667 235.669 19.608 36.652 o -8 -7 8 863.064 862.336 42.039 3.568 o -8 -6 1 2172.680 2308.640 82.507 0.587 o -8 -6 2 201.735 163.098 17.044 50.787 o -8 -6 3 140.592 144.814 15.437 74.709 o -8 -6 4 2468.000 2453.450 85.203 0.484 o -8 -6 5 1870.900 1961.220 66.386 0.811 o -8 -6 6 1929.580 1944.640 65.755 0.787 o -8 -6 7 84.064 101.506 11.436 155.356 o -8 -6 8 436.516 391.343 30.235 12.217 o -8 -5 1 149.339 152.732 15.014 72.744 o -8 -5 2 134.053 140.114 13.748 87.840 o -8 -5 3 1707.100 1832.650 76.569 0.902 o -8 -5 4 154.026 160.468 32.069 25.833 o 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163.437 20.393 45.016 o 5 2 3 277.018 241.130 12.343 38.447 o 5 2 4 5908.370 6050.550 182.554 0.085 o 5 2 5 5967.880 6423.790 194.196 0.080 o 5 2 6 4925.640 5013.550 155.883 0.122 o 5 2 7 514.171 467.180 32.414 9.296 o 5 2 8 1893.780 1905.430 83.848 0.764 o 5 2 9 5661.590 5568.090 208.256 0.091 o 5 2 10 2136.890 2154.650 109.691 0.567 o 5 2 11 211.172 236.720 26.792 27.379 o 5 2 12 2173.850 2196.730 99.835 0.571 o 5 2 13 96.045 107.522 15.685 95.062 o 5 2 14 352.706 379.106 38.860 11.668 o 5 2 15 361.361 401.761 35.387 12.369 o 5 3 0 1847.840 2081.800 68.193 0.787 o 5 3 1 3739.730 3825.270 118.877 0.211 o 5 3 2 0.209 4.279 4.141 1914.150 o 5 3 3 9511.250 9796.670 287.259 0.033 o 5 3 4 3.670 10.419 4.633 1506.410 o 5 3 5 924.370 983.635 39.120 3.147 o 5 3 6 432.675 392.887 28.048 12.911 o 5 3 7 9932.500 9544.420 335.692 0.031 o 5 3 8 928.636 915.634 49.789 2.982 o 5 3 9 27.595 7.524 15.026 142.803 o 5 3 10 46.253 32.121 19.626 81.674 o 5 3 11 3185.420 3194.410 133.237 0.275 o 5 3 12 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5 7 5840.760 5790.250 263.998 0.080 o 5 5 8 1447.800 1460.960 72.940 1.245 o 5 5 9 1504.050 1512.850 75.495 1.157 o 5 5 10 3624.020 3585.450 147.036 0.216 o 5 5 11 1692.160 1616.130 95.263 0.892 o 5 5 12 1193.000 1212.120 67.170 1.739 o 5 5 13 138.050 95.381 21.536 53.260 o 5 5 14 111.765 142.973 19.291 63.037 o 5 6 0 1306.690 1399.560 54.024 1.579 o 5 6 1 1845.950 1854.740 95.101 0.760 o 5 6 2 10927.100 11520.600 396.760 0.024 o 5 6 3 133.456 147.552 14.794 80.215 o 5 6 4 353.104 350.972 18.120 20.933 o 5 6 5 11.352 5.320 4.071 1883.780 o 5 6 6 2347.060 2431.680 76.529 0.528 o 5 6 7 84.169 53.140 17.227 93.569 o 5 6 8 4425.160 4216.040 166.512 0.151 o 5 6 9 213.178 182.759 23.567 33.967 o 5 6 10 4251.790 4586.740 156.812 0.153 o 5 6 11 199.357 197.142 22.350 36.763 o 5 6 12 935.210 826.720 50.802 3.082 o 5 6 13 22.343 2.687 11.161 258.673 o 5 6 14 178.199 192.361 22.724 38.623 o 5 7 0 7392.230 7863.800 240.234 0.052 o 5 7 1 1.227 3.859 8.560 448.294 o 5 7 2 470.594 457.225 23.312 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711.542 717.419 70.339 3.274 o 8 0 9 1330.950 1307.300 125.384 0.989 o 8 0 10 25.162 20.595 19.217 87.676 o 8 0 11 1561.260 1534.090 120.913 0.849 o 8 0 12 18.021 4.758 23.130 61.226 o 8 1 0 6558.780 7049.510 318.029 0.059 o 8 1 1 3295.110 3338.380 170.735 0.237 o 8 1 2 513.837 548.000 50.328 6.211 o 8 1 3 36.855 20.895 14.962 140.571 o 8 1 4 1005.990 1132.040 83.098 1.837 o 8 1 5 958.544 924.739 75.195 2.247 o 8 1 6 101.466 81.151 24.529 47.542 o 8 1 7 2005.670 2025.210 131.696 0.568 o 8 1 8 2169.350 2146.700 139.672 0.496 o 8 1 9 3213.770 3173.070 630.511 0.066 o 8 1 10 101.096 90.840 32.298 28.867 o 8 1 11 283.744 256.896 46.937 11.111 o 8 1 12 335.692 299.181 57.913 7.469 o 8 2 0 1676.200 1738.460 99.977 0.847 o 8 2 1 64.621 72.417 19.289 78.772 o 8 2 2 4265.860 4417.900 215.507 0.141 o 8 2 3 49.582 24.976 23.123 59.562 o 8 2 4 1136.840 1152.480 82.876 1.651 o 8 2 5 381.880 328.980 48.089 9.031 o 8 2 6 3449.390 3346.960 184.186 0.218 o 8 2 7 1649.340 1612.050 110.215 0.844 o 8 2 8 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25.956 19.576 83.328 o 9 2 7 404.513 411.216 60.002 6.255 o 9 2 8 2940.280 2833.190 379.444 0.144 o 9 2 9 55.435 70.797 24.837 50.291 o 9 2 10 254.367 196.736 43.677 13.357 o 9 3 0 1069.330 1100.270 76.712 1.874 o 9 3 1 271.959 279.880 36.996 15.484 o 9 3 2 290.879 280.575 51.661 9.404 o 9 3 3 1523.520 1540.280 102.302 0.971 o 9 3 4 21.139 10.781 12.499 206.252 o 9 3 5 878.789 841.811 73.855 2.536 o 9 3 6 2117.240 1951.830 127.727 0.559 o 9 3 7 785.907 753.062 72.813 2.907 o 9 3 8 437.032 361.650 57.061 6.636 o 9 3 9 1441.230 1367.210 106.486 1.047 o 9 3 10 1638.850 1531.970 117.204 0.833 o 9 4 0 862.583 970.174 69.873 2.537 o 9 4 1 5422.350 5412.600 322.859 0.083 o 9 4 2 50.599 39.523 18.030 94.700 o 9 4 3 0.764 -0.507 11.305 257.149 o 9 4 4 127.129 125.666 27.105 36.722 o 9 4 5 975.751 946.676 82.429 2.038 o 9 4 6 327.854 332.728 50.627 9.008 o 9 4 7 1900.720 1789.350 122.691 0.660 o 9 4 8 252.426 209.066 75.328 5.267 o 9 4 9 2530.120 2063.830 211.621 0.325 o 9 4 10 264.764 196.247 42.747 13.623 o 9 5 0 36.898 29.054 13.204 176.624 o 9 5 1 65.407 50.832 28.836 37.857 o 9 5 2 2476.760 2450.050 137.956 0.411 o 9 5 3 1938.660 1881.180 116.032 0.653 o 9 5 4 200.265 183.422 35.163 20.347 o 9 5 5 1750.110 1835.780 117.914 0.722 o 9 5 6 165.414 128.046 31.904 26.255 o 9 5 7 2798.320 2598.260 157.353 0.331 o 9 5 8 546.664 506.021 70.731 4.190 o 9 5 9 668.588 658.464 68.769 3.590 o 9 5 10 922.656 944.441 172.447 0.856 o 9 6 0 4225.150 4372.480 164.858 0.157 o 9 6 1 1312.680 1359.310 101.369 1.177 o 9 6 2 1044.730 1056.100 44.996 2.525 o 9 6 3 43.231 46.514 7.891 401.231 o 9 6 4 265.439 272.064 18.786 30.738 o 9 6 5 453.445 521.012 42.409 8.088 o 9 6 6 13.858 7.397 20.675 76.644 o 9 6 7 299.028 404.229 42.070 11.388 o 9 6 8 959.314 992.862 149.895 1.031 o 9 6 9 2144.580 2057.560 145.787 0.498 o 9 7 0 1057.900 1178.530 50.844 2.244 o 9 7 1 731.660 752.092 37.032 4.816 o 9 7 2 1456.570 1556.190 62.061 1.262 o 9 7 3 875.305 898.518 41.982 3.438 o 9 7 4 736.435 692.440 47.560 4.399 o 9 7 5 11.155 0.999 20.796 75.892 o 9 7 6 2186.240 2111.060 103.257 0.573 o 9 7 7 5.637 33.221 15.028 144.121 o 9 7 8 77.526 75.020 31.020 32.191 o 9 8 0 1300.240 1382.300 53.055 1.608 o 9 8 1 1284.840 1353.000 52.354 1.657 o 9 8 2 1704.060 1716.930 62.412 0.994 o 9 8 3 8.084 15.710 12.143 221.195 o 9 8 4 429.067 382.868 40.650 9.772 o 9 8 5 584.391 540.178 44.762 6.262 o 9 8 6 392.728 492.879 57.945 6.353 o 9 8 7 72.346 49.316 21.334 66.136 o 9 9 0 208.704 253.252 20.254 36.118 o 9 9 1 234.916 259.052 20.096 33.061 o 9 9 2 0.180 -9.179 4.867 1387.280 o 9 9 3 3010.230 3182.770 119.385 0.303 o 9 9 4 162.987 148.552 31.256 26.785 o 9 9 5 20.581 10.866 10.214 306.234 o 10 -2 0 2.566 -3.097 13.579 178.235 o 10 -2 1 1703.600 1761.930 167.006 0.571 o 10 -2 2 121.773 212.737 54.408 10.298 o 10 -2 3 2093.580 2248.260 148.502 0.483 o 10 -2 4 154.513 186.626 44.063 14.842 o 10 -1 0 1334.920 1334.400 99.636 1.185 o 10 -1 1 748.501 677.595 66.563 3.394 o 10 -1 2 347.015 276.572 47.192 10.039 o 10 -1 3 193.680 251.883 47.279 12.222 o 10 -1 4 2991.020 3114.410 187.161 0.259 o 10 -1 5 701.873 719.817 74.023 3.133 o 10 -1 6 37.078 27.630 21.118 71.845 o 10 0 0 56.041 19.603 18.200 93.776 o 10 0 1 10.870 13.213 14.364 158.264 o 10 0 2 2815.090 2842.250 167.719 0.305 o 10 0 3 623.518 480.075 58.565 4.873 o 10 0 4 77.661 34.669 21.491 65.476 o 10 0 5 63.427 16.312 29.652 36.437 o 10 0 6 2311.150 2262.690 151.744 0.434 o 10 0 7 14.648 37.292 21.491 70.410 o 10 1 0 798.736 819.343 89.203 2.275 o 10 1 1 193.955 229.230 42.658 14.654 o 10 1 2 55.364 60.111 20.732 71.102 o 10 1 3 233.555 218.950 53.837 9.606 o 10 1 4 3280.170 3296.450 190.193 0.228 o 10 1 5 109.341 81.180 32.800 27.955 o 10 1 6 145.961 134.036 43.527 15.680 o 10 1 7 312.836 280.300 86.210 3.939 o 10 1 8 1229.300 1236.050 158.872 0.813 o 10 2 0 8.596 1.257 10.214 313.932 o 10 2 1 587.994 565.589 55.464 5.099 o 10 2 2 763.804 723.029 64.896 3.340 o 10 2 3 345.931 322.757 49.436 9.161 o 10 2 4 327.375 352.021 55.850 7.742 o 10 2 5 1742.490 1711.810 120.412 0.738 o 10 2 6 675.527 642.234 126.227 1.615 o 10 2 7 998.092 978.362 91.831 1.800 o 10 2 8 13.271 37.917 31.013 34.010 o 10 3 0 34.136 25.898 14.487 149.593 o 10 3 1 1003.260 1041.060 79.538 1.975 o 10 3 2 9.339 13.516 30.469 35.361 o 10 3 3 1704.270 1563.680 106.536 0.847 o 10 3 4 171.002 175.446 34.523 22.069 o 10 3 5 2532.880 2717.310 164.082 0.349 o 10 3 6 430.369 359.217 56.107 6.845 o 10 3 7 1027.440 1002.170 105.008 1.535 o 10 3 8 0.405 -5.081 38.902 21.718 o 10 4 0 747.655 651.346 58.342 3.856 o 10 4 1 232.379 256.746 37.567 16.519 o 10 4 2 301.779 282.126 48.668 10.144 o 10 4 3 689.153 614.160 60.264 4.087 o 10 4 4 173.002 138.832 29.890 28.466 o 10 4 5 908.414 921.210 87.597 2.054 o 10 4 6 1153.360 1095.020 189.069 0.676 o 10 4 7 2256.910 1966.680 136.516 0.503 o 10 4 8 28.037 -5.452 17.777 102.866 o 10 5 0 1898.180 1885.500 114.374 0.671 o 10 5 1 0.378 -0.202 14.796 150.145 o 10 5 2 176.041 137.594 30.519 27.439 o 10 5 3 135.317 117.225 30.721 29.586 o 10 5 4 1923.140 2067.280 131.515 0.585 o 10 5 5 1507.220 1489.430 107.104 0.966 o 10 5 6 0.268 -14.392 15.550 135.931 o 10 5 7 1.118 -5.866 41.078 19.478 o 10 6 0 1435.040 1407.180 94.691 1.122 o 10 6 1 26.139 -18.491 13.570 175.582 o 10 6 2 887.024 796.379 67.864 2.751 o 10 6 3 60.250 56.420 21.763 64.646 o 10 6 4 57.804 54.298 36.181 24.506 o 10 6 5 155.465 143.613 36.726 20.824 o 10 6 6 3067.600 2821.190 169.558 0.279 o 10 6 7 168.866 110.022 30.709 28.193 o 10 7 0 120.575 138.716 27.959 34.891 o 10 7 1 2254.000 2267.340 133.673 0.477 o 10 7 2 188.939 158.886 31.570 24.961 o 10 7 3 133.888 150.606 32.303 26.549 o 10 7 4 1736.530 1743.530 117.363 0.747 o 10 7 5 6.197 -9.682 19.043 90.594 o 10 8 1 1.164 -4.816 15.755 132.415 o 10 8 2 13.915 -23.492 14.760 150.282 o 10 8 3 767.397 728.473 89.230 2.407 o ; _olex2_exptl_crystal_mounting_method loop _olex2_submission_original_sample_id Complex-2 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 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_refinement_flags_posn I1 I 0.67243(2) 0.15083(2) 0.388312(15) 0.01895(8) Uani 1.000000 . Co1 Co 0.41586(5) 0.21014(4) 0.27260(3) 0.01369(10) Uani 1.000000 . N1 N 0.2748(3) 0.2949(3) 0.40723(19) 0.0171(5) Uani 1.000000 . N2 N 0.4335(3) 0.4075(3) 0.24668(19) 0.0179(5) Uani 1.000000 . C1 C 0.5308(4) 0.0838(3) 0.1384(2) 0.0168(6) Uani 1.000000 . C2 C 0.3918(4) 0.1856(3) 0.1074(2) 0.0183(6) Uani 1.000000 . C3 C 0.2410(4) 0.1739(3) 0.1753(2) 0.0163(5) Uani 1.000000 . C4 C 0.2877(4) 0.0548(3) 0.2426(2) 0.0173(5) Uani 1.000000 . C5 C 0.4646(4) -0.0005(3) 0.2220(2) 0.0180(6) Uani 1.000000 . C6 C 0.7121(4) 0.0558(3) 0.0870(2) 0.0223(6) Uani 1.000000 . C7 C 0.3910(4) 0.2861(3) 0.0143(2) 0.0199(6) Uani 1.000000 . C8 C 0.0672(4) 0.2595(3) 0.1675(3) 0.0222(6) Uani 1.000000 . C9 C 0.1695(4) -0.0150(3) 0.3109(2) 0.0225(6) Uani 1.000000 . C10 C 0.5607(4) -0.1313(3) 0.2702(3) 0.0223(6) Uani 1.000000 . C11 C 0.1892(4) 0.2285(3) 0.4829(2) 0.0197(6) Uani 1.000000 . C12 C 0.1125(4) 0.2879(3) 0.5815(2) 0.0221(6) Uani 1.000000 . C13 C 0.1235(4) 0.4224(3) 0.6060(2) 0.0223(6) Uani 1.000000 . C14 C 0.2098(4) 0.4914(3) 0.5298(2) 0.0212(6) Uani 1.000000 . C15 C 0.2852(4) 0.4246(3) 0.4314(2) 0.0183(6) Uani 1.000000 . C16 C 0.3954(4) 0.4874(3) 0.3513(2) 0.0191(6) Uani 1.000000 . C17 C 0.5908(4) 0.4341(3) 0.1878(3) 0.0226(6) Uani 1.000000 . I2 I 0.12564(2) 0.66903(2) 0.127292(15) 0.02114(9) Uani 1.000000 . H11 H 0.1822(4) 0.1385(3) 0.4672(2) 0.0236(7) Uiso 1.000000 R H14 H 0.2175(4) 0.5817(3) 0.5440(2) 0.0254(7) Uiso 1.000000 R H13 H 0.0736(4) 0.4649(3) 0.6725(2) 0.0267(7) Uiso 1.000000 R H12 H 0.0544(4) 0.2392(3) 0.6311(2) 0.0265(7) Uiso 1.000000 R H6a H 0.7336(9) 0.1396(7) 0.0544(17) 0.0334(9) Uiso 1.000000 GR H6b H 0.7863(4) 0.026(2) 0.1421(4) 0.0334(9) Uiso 1.000000 GR H6c H 0.7315(9) -0.0156(18) 0.0319(14) 0.0334(9) Uiso 1.000000 GR H7a H 0.341(3) 0.3792(4) 0.0412(4) 0.0298(9) Uiso 1.000000 GR H7b H 0.5049(4) 0.2801(18) -0.0177(12) 0.0298(9) Uiso 1.000000 GR H7c H 0.326(2) 0.2631(15) -0.0399(9) 0.0298(9) Uiso 1.000000 GR H8a H 0.0001(9) 0.261(2) 0.2368(6) 0.0333(9) Uiso 1.000000 GR H8b H 0.0720(5) 0.3529(7) 0.1477(19) 0.0333(9) Uiso 1.000000 GR H8c H 0.0172(12) 0.2200(14) 0.1128(14) 0.0333(9) Uiso 1.000000 GR H9a H 0.2240(12) -0.061(2) 0.3711(12) 0.0337(9) Uiso 1.000000 GR H9b H 0.0695(14) 0.0534(5) 0.3383(17) 0.0337(9) Uiso 1.000000 GR H9c H 0.139(3) -0.0828(19) 0.2672(6) 0.0337(9) Uiso 1.000000 GR H10a H 0.6796(4) -0.1421(14) 0.2493(17) 0.0335(9) Uiso 1.000000 GR H10b H 0.538(3) -0.1260(11) 0.3484(3) 0.0335(9) Uiso 1.000000 GR H10c H 0.526(2) -0.2099(4) 0.2438(16) 0.0335(9) Uiso 1.000000 GR H16a H 0.4999(4) 0.4871(3) 0.3811(2) 0.0230(7) Uiso 1.000000 R H16b H 0.3390(4) 0.5833(3) 0.3383(2) 0.0230(7) Uiso 1.000000 R H17a H 0.6853(6) 0.390(2) 0.2257(11) 0.0339(9) Uiso 1.000000 GR H17b H 0.6069(17) 0.396(2) 0.1149(7) 0.0339(9) Uiso 1.000000 GR H17c H 0.5820(13) 0.5327(3) 0.1847(18) 0.0339(9) Uiso 1.000000 GR H2 H 0.3493(3) 0.4466(3) 0.20565(19) 0.0215(6) Uiso 1.000000 R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I1 0.01711(13) 0.02234(13) 0.01836(13) -0.00570(8) -0.00416(8) 0.00219(8) Co1 0.0149(2) 0.0171(2) 0.01040(18) -0.00681(15) -0.00066(13) 0.00110(13) N1 0.0175(12) 0.0184(12) 0.0158(11) -0.0054(9) -0.0011(9) -0.0014(9) N2 0.0201(12) 0.0195(13) 0.0152(11) -0.0076(9) -0.0009(9) 0.0012(9) C1 0.0244(15) 0.0174(14) 0.0102(12) -0.0101(11) 0.0019(10) 0.0003(10) C2 0.0243(15) 0.0206(15) 0.0114(12) -0.0099(12) 0.0021(10) -0.0012(10) C3 0.0173(13) 0.0202(14) 0.0132(12) -0.0079(11) -0.0021(10) -0.0003(10) C4 0.0210(14) 0.0226(15) 0.0123(12) -0.0126(11) -0.0028(10) 0.0002(10) C5 0.0255(15) 0.0191(14) 0.0111(12) -0.0091(11) -0.0008(10) -0.0005(10) C6 0.0231(15) 0.0243(16) 0.0195(14) -0.0089(12) 0.0042(11) -0.0004(11) C7 0.0253(15) 0.0230(15) 0.0130(12) -0.0089(12) -0.0030(10) 0.0044(10) C8 0.0154(14) 0.0297(17) 0.0233(15) -0.0076(12) -0.0052(11) 0.0044(12) C9 0.0270(16) 0.0276(16) 0.0166(14) -0.0165(13) 0.0034(11) 0.0001(11) C10 0.0274(16) 0.0171(14) 0.0209(14) -0.0040(12) 0.0006(12) -0.0006(11) C11 0.0231(15) 0.0188(14) 0.0178(14) -0.0089(12) 0.0037(11) -0.0013(11) C12 0.0233(15) 0.0273(16) 0.0160(14) -0.0085(12) 0.0024(11) -0.0006(11) C13 0.0208(15) 0.0258(16) 0.0184(14) -0.0022(12) -0.0008(11) -0.0037(11) C14 0.0188(15) 0.0232(16) 0.0220(15) -0.0056(11) -0.0033(11) -0.0014(11) C15 0.0159(13) 0.0196(14) 0.0206(14) -0.0049(11) -0.0056(10) -0.0010(11) C16 0.0240(15) 0.0193(14) 0.0174(13) -0.0111(11) -0.0034(11) 0.0004(10) C17 0.0228(15) 0.0250(16) 0.0222(15) -0.0127(12) 0.0018(11) 0.0047(12) I2 0.02421(13) 0.02268(13) 0.01549(12) -0.00490(9) 0.00044(8) 0.00139(8) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590 71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600 66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u -1 0 0 672.53 40.1 -1 0 0 754.92 40.8 -2 0 0 388.46 22.3 2 0 0 365.76 22.9 2 0 0 350.36 20.8 -3 0 0 34.9 5 -3 0 0 33.9 3.9 -3 0 0 35.1 3.8 3 0 0 34.8 3.8 3 0 0 33 4.2 -4 0 0 2362.66 133.69 4 0 0 2268.07 134.99 -5 0 0 546.85 35.1 5 0 0 537.85 36.6 -6 0 0 15.1 4.1 6 0 0 16.7 4.8 -7 0 0 414.96 31 7 0 0 444.26 33.1 -8 0 0 8.3 4.5 8 0 0 3.5 3.6 -9 0 0 287.97 25.9 9 0 0 292.97 27.7 -10 0 0 1.9 4 10 0 0 6.2 6.1 10 -1 0 247.28 26.9 -10 1 0 243.48 25 9 -1 0 56.89 11.9 -9 1 0 60.49 12.2 8 -1 0 -0.6 2.3 -8 1 0 -1.5 2 7 -1 0 388.16 32.6 -7 1 0 460.15 32.3 6 -1 0 1253.07 79.59 -6 1 0 1277.97 77.99 5 -1 0 1448.26 89.69 -5 1 0 1498.55 88.39 4 -1 0 370.46 22.2 -4 1 0 381.76 23.1 -4 1 0 414.66 26 3 -1 0 1031.2 61.39 3 -1 0 1039 60.09 3 -1 0 1041.2 57.79 -3 1 0 938.41 60.49 -3 1 0 1006 58.49 -3 1 0 1056.69 60.49 2 -1 0 1262.97 78.19 2 -1 0 1398.86 76.19 2 -1 0 1428.46 77.69 -2 1 0 1372.46 77.79 -2 1 0 1234.58 77.89 -2 1 0 1371.16 76.69 1 -1 0 2554.94 139.79 1 -1 0 2688.93 140.09 1 -1 0 2303.47 140.39 -1 1 0 2267.27 140.19 -1 1 0 2548.34 139.99 0 -1 0 1.6 0.5 1 1 0 180.08 11.3 1 1 0 176.08 11.4 -2 -1 0 157.18 11.4 -2 -1 0 180.38 10.8 -2 -1 0 183.58 12.3 -2 -1 0 156.18 10.8 2 1 0 163.48 11.7 2 1 0 159.18 10.8 2 1 0 173.68 10.8 -3 -1 0 374.56 23.2 -3 -1 0 362.06 24.2 -3 -1 0 405.86 25.8 -3 -1 0 425.86 25 -3 -1 0 458.15 27.6 3 1 0 420.86 24.9 3 1 0 399.86 26.1 -4 -1 0 2463.85 150.68 -4 -1 0 2885.81 152.48 -4 -1 0 2627.84 149.49 4 1 0 2658.13 154.08 -5 -1 0 2336.47 132.79 5 1 0 2238.08 134.69 -6 -1 0 54.79 6.8 6 1 0 54.69 7.4 -7 -1 0 41 6.1 7 1 0 25.1 6.7 -8 -1 0 1301.37 81.49 8 1 0 1289.57 83.89 -9 -1 0 193.48 19.8 9 1 0 243.08 23.5 -10 -1 0 135.29 16.7 10 1 0 168.08 19.9 10 -2 0 -1.7 4.9 -10 2 0 0.1 2.9 9 -2 0 3.5 3.9 -9 2 0 -1.9 2.2 8 -2 0 118.29 14.7 -8 2 0 102.89 13.4 7 -2 0 1254.37 83.99 -7 2 0 1345.17 82.99 6 -2 0 6.4 3.4 -6 2 0 16.5 4.9 5 -2 0 92.89 6.4 5 -2 0 103.99 11.2 -5 2 0 120.89 11 -5 2 0 91.79 7.7 4 -2 0 51.19 7 4 -2 0 60.99 4.3 -4 2 0 58.09 6.7 -4 2 0 55.59 5.2 3 -2 0 586.84 39.2 3 -2 0 628.34 36.1 -3 2 0 582.04 37.1 -3 2 0 670.73 38.9 2 -2 0 1731.93 97.79 2 -2 0 1660.43 98.79 2 -2 0 1809.12 97.29 -2 2 0 1747.43 98.49 -2 2 0 1527.15 98.09 -2 2 0 1708.13 97.89 1 -2 0 247.98 15.3 1 -2 0 236.98 15.6 1 -2 0 244.48 15.7 -1 2 0 229.98 15.7 -1 2 0 231.88 15.8 0 -2 0 2050.69 101.19 0 -2 0 1580.04 101.69 0 -2 0 1751.62 100.69 0 2 0 1809.22 101.39 0 2 0 1722.43 100.69 0 2 0 1711.63 102.09 -1 -2 0 8.3 1.6 -1 -2 0 9.1 1.9 -1 -2 0 7.3 1.9 -1 -2 0 10.6 1.4 1 2 0 8.3 1.4 1 2 0 9.2 1.8 1 2 0 12.6 2.7 -2 -2 0 2583.14 165.48 -2 -2 0 2978.3 166.18 -2 -2 0 2850.71 165.78 2 2 0 2753.12 165.88 2 2 0 2937.71 166.08 2 2 0 3345.17 166.18 -3 -2 0 1123.89 73.79 -3 -2 0 1320.57 73.29 -3 -2 0 1344.97 75.99 -3 -2 0 1234.08 74.79 3 2 0 1250.07 75.09 3 2 0 1325.67 73.39 3 2 0 1291.57 74.19 -4 -2 0 4312.77 242.08 -4 -2 0 3817.22 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5 167.98 10.8 -6 -1 -5 1680.43 112.19 6 1 5 1909.81 110.99 -7 -1 -5 4.1 3.3 7 1 5 1.1 2.8 -8 -1 -5 166.78 19.8 8 1 5 172.88 19.3 -9 -1 -5 10.8 6.6 9 1 5 1.4 4 -10 -1 -5 21.2 9.9 10 1 5 10.1 7.6 9 -2 -5 295.57 27.3 -9 2 5 280.37 25 8 -2 -5 153.38 16.6 -8 2 5 137.29 14.5 -8 2 5 140.39 12 7 -2 -5 36.2 8.7 -7 2 5 43.2 6.7 -7 2 5 33.8 4.5 6 -2 -5 1.8 1.8 -6 2 5 3.6 1.6 -6 2 5 5.5 2.3 5 -2 -5 53.69 7.1 -5 2 5 51.99 6.4 -5 2 5 63.09 6 4 -2 -5 1218.78 71.99 4 -2 -5 1014.3 66.59 -4 2 5 1099.29 64.79 -4 2 5 1098.79 66.09 3 -2 -5 1199.38 69.99 3 -2 -5 1032.3 65.19 -3 2 5 1129.09 65.09 -3 2 5 1125.29 64.19 -3 2 5 1016.8 63.79 2 -2 -5 1541.45 91.49 2 -2 -5 1546.15 87.49 -2 2 5 1419.76 86.19 -2 2 5 1525.35 86.89 -2 2 5 1508.45 87.39 1 -2 -5 1183.58 65.59 1 -2 -5 1171.98 69.99 1 -2 -5 1180.08 66.19 -1 2 5 1098.69 65.29 -1 2 5 957.2 69.49 -1 2 5 1228.38 66.19 0 -2 -5 1635.64 91.59 0 -2 -5 1623.74 90.59 0 -2 -5 1495.05 94.29 0 2 5 1587.44 91.09 0 2 5 1583.74 91.29 -1 -2 -5 2483.15 131.19 -1 -2 -5 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152.38 17.1 7 4 5 175.68 14.1 7 4 5 173.88 17.8 -8 -4 -5 1.1 2.6 8 4 5 5.7 3.5 -9 -4 -5 189.18 21 9 4 5 158.88 19.2 -10 -4 -5 184.98 21.1 10 4 5 152.78 19.7 7 -5 -5 142.39 17.5 -7 5 5 140.29 15.4 -7 5 5 142.99 13.7 6 -5 -5 1.1 3.7 -6 5 5 0.5 3.4 -6 5 5 0.4 2.9 5 -5 -5 435.86 32.4 -5 5 5 424.36 29.9 -5 5 5 400.26 30 4 -5 -5 -0.9 2 -4 5 5 0.2 1.2 -4 5 5 -0.3 1.8 3 -5 -5 312.47 24 -3 5 5 332.87 22 -3 5 5 313.67 23.5 2 -5 -5 411.66 28.9 -2 5 5 458.25 27.1 -2 5 5 401.76 29.1 1 -5 -5 3107.89 171.48 -1 5 5 3068.79 172.88 -1 5 5 2602.34 172.68 -1 5 5 3126.29 169.28 0 -5 -5 3.1 1.5 0 5 5 1.2 0.4 0 5 5 -2 1.5 0 5 5 -0.5 0.9 -1 -5 -5 5.4 2 1 5 5 8 2.6 -2 -5 -5 1358.16 80.99 2 5 5 1317.17 82.89 2 5 5 1450.25 83.39 -3 -5 -5 1249.18 83.79 -3 -5 -5 1427.16 84.49 3 5 5 1552.44 81.29 3 5 5 1460.45 86.69 3 5 5 1423.26 86.79 -4 -5 -5 704.23 49.1 4 5 5 785.22 45.7 4 5 5 845.52 51.49 4 5 5 792.22 51.49 -5 -5 -5 83.99 9.7 5 5 5 74.69 10 5 5 5 78.99 9.7 -6 -5 -5 72.49 9.8 6 5 5 91.09 11.5 6 5 5 71.29 9.6 -7 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92.39 9.7 -3 2 -15 -0.6 8.2 3 -2 15 -0.5 1.7 3 -2 15 9.1 4.1 -4 2 -15 72.59 18.4 4 -2 15 75.09 8.1 4 -2 15 73.29 12.2 3 1 -15 6.4 6.2 -3 -1 15 3.2 1.8 2 1 -15 215.58 29.7 -2 -1 15 201.18 16.6 1 1 -15 130.99 25.5 -1 -1 15 120.39 11.4 0 1 -15 -5.5 5 0 -1 15 2.2 1.9 -1 1 -15 310.77 36.6 1 -1 15 252.57 19.9 -2 1 -15 -4.3 5.3 2 -1 15 3.7 1.9 -3 1 -15 61.79 19.1 3 -1 15 92.19 9.1 3 -1 15 64.19 9.4 -4 1 -15 127.69 27.7 4 -1 15 175.28 13.8 4 -1 15 142.89 16.2 -5 1 -15 406.96 47.5 5 -1 15 430.46 34.6 5 -1 15 463.15 30.2 3 0 -15 29.7 11.9 -3 0 15 33.9 6.2 2 0 -15 307.47 35.7 -2 0 15 319.67 23.4 1 0 -15 19.7 9.6 -1 0 15 18.5 4.4 0 0 -15 459.05 46.2 0 0 15 443.56 30.6 -1 0 -15 28.8 11.2 1 0 15 35.2 6.3 -2 0 -15 378.16 43.4 2 0 15 435.36 29 -3 0 -15 4.5 7.6 3 0 15 2.6 3.7 3 0 15 0.6 2.5 -4 0 -15 409.16 46.1 4 0 15 452.95 29.6 4 0 15 401.56 31.9 -5 0 -15 9.4 7.9 3 -1 -15 353.26 36.7 2 -1 -15 191.98 25.9 -2 1 15 177.48 15.5 1 -1 -15 280.17 31.1 -1 1 15 225.98 18.7 0 -1 -15 6.8 7 0 1 15 9 2.8 -1 -1 -15 71.79 17.8 1 1 15 86.79 9.3 -2 -1 -15 28.7 5.3 -2 -1 -15 50.89 15.8 2 1 15 49.3 5.8 -3 -1 -15 365.76 39.9 3 1 15 361.86 25.4 3 1 15 334.97 26.3 -4 -1 -15 115.09 24.4 4 1 15 114.79 11.2 4 1 15 114.69 13.2 -5 -1 -15 71.19 19.9 5 1 15 61.39 11.7 5 1 15 59.79 7.2 2 -2 -15 93.79 20.2 -2 2 15 103.39 10.7 1 -2 -15 7.8 8.3 -1 2 15 6.6 2.8 0 -2 -15 4.4 6.4 0 2 15 7.7 3.1 -1 -2 -15 17.8 9.6 1 2 15 14.6 3.9 -2 -2 -15 645.04 54.09 -2 -2 -15 509.75 36.7 -3 -2 -15 14.8 7.2 3 2 15 12.5 3.8 3 2 15 6.7 3.9 -4 -2 -15 59.79 18.7 4 2 15 45.6 9.1 4 2 15 58.29 6.8 -5 -2 -15 82.79 20.8 5 2 15 61.39 11.1 5 2 15 78.19 8.7 2 -3 -15 35.4 10.1 -2 3 15 55.79 7.3 1 -3 -15 77.09 17.8 -1 3 15 106.89 11.3 0 -3 -15 47.2 12.5 0 3 15 51.89 7.3 -1 -3 -15 662.13 55.29 1 3 15 657.43 44 -2 -3 -15 85.09 18.6 2 3 15 107.39 11 -3 -3 -15 0.6 3 -3 -3 -15 3.3 6.4 3 3 15 1.8 2.6 3 3 15 -2.7 3.5 -4 -3 -15 -5.7 5.1 4 3 15 0.8 2.7 4 3 15 3.1 4.5 -5 -3 -15 172.18 24.9 5 3 15 158.08 18.1 5 3 15 186.88 16.2 1 -4 -15 121.29 16 -1 4 15 95.49 11.5 0 -4 -15 268.57 28.1 0 4 15 277.17 22.5 -1 -4 -15 2.2 6.9 1 4 15 8.5 4.1 -2 -4 -15 95.59 18 2 4 15 95.79 11.2 -3 -4 -15 0.6 3.6 -3 -4 -15 8.3 7.5 3 4 15 7.3 4.2 3 4 15 4.1 2.7 -4 -4 -15 171.08 24 -4 -4 -15 195.18 16.8 4 4 15 204.28 17.7 4 4 15 197.78 18.8 -1 -5 -15 114.39 16.9 1 5 15 93.79 11.4 -2 -5 -15 4 6.5 2 5 15 6.3 3.1 -3 -5 -15 271.77 29.9 -3 -5 -15 354.16 23.5 3 5 15 274.37 24.4 -4 -5 -15 6.7 7.2 -4 -5 -15 8.1 3.3 4 5 15 -1.3 2.9 0 2 -16 135.89 28.3 0 -2 16 122.59 12.1 -1 2 -16 43.8 16.8 1 -2 16 19.9 4.7 -2 2 -16 75.39 20 2 -2 16 84.69 9.2 1 1 -16 59.39 17.6 -1 -1 16 38.1 5.7 0 1 -16 18.9 9.2 0 -1 16 10.6 3.8 -1 1 -16 276.27 34.9 1 -1 16 250.37 19.8 -2 1 -16 211.38 30.9 2 -1 16 213.68 17.4 -3 1 -16 10.8 9.8 3 -1 16 3.6 2.4 1 0 -16 5.1 7.5 -1 0 16 3.8 2.3 0 0 -16 83.59 21.4 0 0 16 83.59 9.2 -1 0 -16 377.56 41.9 1 0 16 348.57 25.8 -2 0 -16 153.48 30.5 2 0 16 138.79 12.7 -3 0 -16 162.88 27.1 3 0 16 161.98 14.2 1 -1 -16 85.59 17.6 0 -1 -16 170.98 25.4 0 1 16 185.98 15.7 -1 -1 -16 690.23 61.09 1 1 16 654.93 43.9 -2 -1 -16 -5.4 7.1 2 1 16 -0.8 1.5 -3 -1 -16 10.2 7.9 3 1 16 17 4.6 0 -2 -16 260.67 31.3 0 2 16 211.68 18.5 -1 -2 -16 23.8 13.3 1 2 16 29 5.9 -2 -2 -16 30.4 16.2 2 2 16 79.19 9.1 -3 -2 -16 -0.2 7.3 3 2 16 -2.6 2.2 -1 -3 -16 57.69 17.1 1 3 16 68.89 8.9 -2 -3 -16 124.89 24.5 2 3 16 120.79 12.7 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 I1 87.41(7) . . ? N2 Co1 I1 93.69(7) . . ? N2 Co1 N1 82.17(10) . . ? C1 Co1 I1 96.93(8) . . ? C1 Co1 N1 165.93(10) . . ? C1 Co1 N2 110.77(10) . . ? C2 Co1 I1 133.57(8) . . ? C2 Co1 N1 138.88(11) . . ? C2 Co1 N2 90.54(10) . . ? C2 Co1 C1 39.62(11) . . ? C3 Co1 I1 157.71(8) . . ? C3 Co1 N1 103.47(11) . . ? C3 Co1 N2 106.90(11) . . ? C3 Co1 C1 68.17(11) . . ? C3 Co1 C2 40.49(10) . . ? C4 Co1 I1 119.79(8) . . ? C4 Co1 N1 99.09(10) . . ? C4 Co1 N2 146.50(11) . . ? C4 Co1 C1 67.13(11) . . ? C4 Co1 C2 66.42(10) . . ? C4 Co1 C3 39.96(11) . . ? C5 Co1 I1 90.57(8) . . ? C5 Co1 N1 126.40(10) . . ? C5 Co1 N2 151.31(10) . . ? C5 Co1 C1 40.54(10) . . ? C5 Co1 C2 66.55(11) . . ? C5 Co1 C3 67.27(12) . . ? C5 Co1 C4 39.17(12) . . ? C11 N1 Co1 126.2(2) . . ? C15 N1 Co1 115.41(19) . . ? C15 N1 C11 117.8(2) . . ? C16 N2 Co1 110.24(17) . . ? C17 N2 Co1 119.30(19) . . ? C17 N2 C16 108.4(2) . . ? C2 C1 Co1 70.59(16) . . ? C5 C1 Co1 70.97(15) . . ? C5 C1 C2 107.1(2) . . ? C6 C1 Co1 128.5(2) . . ? C6 C1 C2 127.2(2) . . ? C6 C1 C5 125.4(3) . . ? C1 C2 Co1 69.79(16) . . ? C3 C2 Co1 68.89(15) . . ? C3 C2 C1 109.1(2) . . ? C7 C2 Co1 130.6(2) . . ? C7 C2 C1 127.6(2) . . ? C7 C2 C3 123.1(3) . . ? C2 C3 Co1 70.63(16) . . ? C4 C3 Co1 71.84(16) . . ? C4 C3 C2 106.8(3) . . ? C8 C3 Co1 127.8(2) . . ? C8 C3 C2 126.2(3) . . ? C8 C3 C4 126.6(2) . . ? C3 C4 Co1 68.20(16) . . ? C5 C4 Co1 70.34(16) . . ? C5 C4 C3 108.8(2) . . ? C9 C4 Co1 134.5(2) . . ? C9 C4 C3 126.4(3) . . ? C9 C4 C5 124.2(3) . . ? C1 C5 Co1 68.49(16) . . ? C4 C5 Co1 70.48(17) . . ? C4 C5 C1 107.8(3) . . ? C10 C5 Co1 131.2(2) . . ? C10 C5 C1 126.6(3) . . ? C10 C5 C4 125.3(3) . . ? C12 C11 N1 123.2(3) . . ? C13 C12 C11 118.8(3) . . ? C14 C13 C12 118.7(3) . . ? C15 C14 C13 119.5(3) . . ? C14 C15 N1 122.0(3) . . ? C16 C15 N1 115.8(3) . . ? C16 C15 C14 121.9(3) . . ? C15 C16 N2 110.4(2) . . ? 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 I1 Co1 2.6218(5) . ? Co1 N1 1.983(2) . ? Co1 N2 2.008(2) . ? Co1 C1 2.080(3) . ? Co1 C2 2.090(3) . ? Co1 C3 2.067(3) . ? Co1 C4 2.115(3) . ? Co1 C5 2.113(3) . ? N1 C11 1.357(3) . ? N1 C15 1.345(4) . ? N2 C16 1.484(3) . ? N2 C17 1.484(3) . ? C1 C2 1.413(4) . ? C1 C5 1.453(4) . ? C1 C6 1.510(4) . ? C2 C3 1.439(4) . ? C2 C7 1.504(4) . ? C3 C4 1.430(4) . ? C3 C8 1.487(4) . ? C4 C5 1.418(4) . ? C4 C9 1.497(4) . ? C5 C10 1.497(4) . ? C11 C12 1.374(4) . ? C12 C13 1.394(4) . ? C13 C14 1.380(4) . ? C14 C15 1.395(4) . ? C15 C16 1.489(4) . ? 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 C11 C12 170.9(3) . . . . ? Co1 N1 C15 C14 -172.1(2) . . . . ? Co1 N1 C15 C16 2.4(2) . . . . ? Co1 N2 C16 C15 -25.3(2) . . . . ? Co1 C1 C2 C3 -57.72(17) . . . . ? Co1 C1 C2 C7 126.29(17) . . . . ? Co1 C1 C5 C4 59.76(18) . . . . ? Co1 C1 C5 C10 -126.12(17) . . . . ? Co1 C2 C1 C5 61.93(17) . . . . ? Co1 C2 C1 C6 -124.14(17) . . . . ? Co1 C2 C3 C4 -63.14(17) . . . . ? Co1 C2 C3 C8 123.26(18) . . . . ? Co1 C3 C2 C1 58.27(18) . . . . ? Co1 C3 C2 C7 -125.52(16) . . . . ? Co1 C3 C4 C5 -58.72(17) . . . . ? Co1 C3 C4 C9 130.06(17) . . . . ? Co1 C4 C3 C2 62.34(17) . . . . ? Co1 C4 C3 C8 -124.10(18) . . . . ? Co1 C4 C5 C1 -58.51(17) . . . . ? Co1 C4 C5 C10 127.27(17) . . . . ? Co1 C5 C1 C2 -61.68(18) . . . . ? Co1 C5 C1 C6 124.26(17) . . . . ? Co1 C5 C4 C3 57.42(17) . . . . ? Co1 C5 C4 C9 -131.13(16) . . . . ? N1 C11 C12 C13 -0.4(4) . . . . ? N1 C15 C14 C13 0.9(3) . . . . ? N1 C15 C16 N2 15.5(3) . . . . ? N2 C16 C15 C14 -170.0(2) . . . . ? C1 C2 C3 C4 -4.9(3) . . . . ? C1 C2 C3 C8 -178.5(2) . . . . ? C1 C5 C4 C3 -1.1(3) . . . . ? C1 C5 C4 C9 170.4(2) . . . . ? C2 C3 C4 C5 3.6(3) . . . . ? C2 C3 C4 C9 -167.6(2) . . . . ? C3 C4 C5 C10 -175.3(2) . . . . ? C11 C12 C13 C14 0.5(4) . . . . ? C12 C13 C14 C15 -0.8(4) . . . . ? C13 C14 C15 C16 -173.3(3) . . . . ?