#------------------------------------------------------------------------------ #$Date: 2024-09-29 03:59:04 +0300 (Sun, 29 Sep 2024) $ #$Revision: 294938 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/94/7249405.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_7249405 loop_ _publ_author_name 'Khorasani, Fereshteh' 'Ranjbar-Karimi, Reza' 'Mohammadiannejad, Kazem' _publ_section_title ; Utilizing perhalopyridine-based alkynes as suitable precursors for the synthesis of novel poly(1,2,3-triazolyl)-substituted perhalopyridines ; _journal_issue 42 _journal_name_full 'RSC Advances' _journal_page_first 30873 _journal_page_last 30885 _journal_paper_doi 10.1039/D4RA05861E _journal_volume 14 _journal_year 2024 _chemical_formula_moiety 'C15 H9 Br Cl4 N4 O' _chemical_formula_sum 'C15 H9 Br Cl4 N4 O' _chemical_formula_weight 482.97 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2024-02-14 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-08-02 deposited with the CCDC. 2024-09-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.46(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 13.020(3) _cell_length_b 9.949(4) _cell_length_c 27.886(6) _cell_measurement_reflns_used 7482 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 24.999 _cell_measurement_theta_min 1.463 _cell_volume 3605.7(18) _computing_cell_refinement 'Automar software package (3.3a, 2015)' _computing_data_collection 'MAR345 dtb Program (1.24-4, 2013)' _computing_data_reduction 'Automar software package (3.3a, 2015)' _computing_molecular_graphics PLATON _computing_publication_material DIAMOND _computing_structure_refinement 'SHELXL 2016/6 (Sheldrick, 2015)' _computing_structure_solution 'SHELXS 2013/1 (Sheldrick, 2013)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.974 _diffrn_measured_fraction_theta_max 0.974 _diffrn_measurement_device_type Marresearch _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0776 _diffrn_reflns_av_unetI/netI 0.0567 _diffrn_reflns_Laue_measured_fraction_full 0.974 _diffrn_reflns_Laue_measured_fraction_max 0.974 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 7482 _diffrn_reflns_point_group_measured_fraction_full 0.974 _diffrn_reflns_point_group_measured_fraction_max 0.974 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 1.463 _exptl_absorpt_coefficient_mu 2.885 _exptl_absorpt_correction_T_max 1.42176 _exptl_absorpt_correction_T_min 0.69183 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Blessing, R. H. (1995).Acta Cryst.A51,33+-38' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.779 _exptl_crystal_description block _exptl_crystal_F_000 1904 _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.28 _refine_diff_density_max 0.541 _refine_diff_density_min -0.445 _refine_diff_density_rms 0.116 _refine_ls_extinction_coef 0.0043(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2016/6 (Sheldrick 2016)' _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 227 _refine_ls_number_reflns 3094 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.063 _refine_ls_R_factor_all 0.1046 _refine_ls_R_factor_gt 0.0771 _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^)+(0.1135P)^2^+7.6473P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2002 _refine_ls_wR_factor_ref 0.2207 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2196 _reflns_number_total 3094 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ra05861e2.cif _cod_data_source_block abs_CCDC1 _cod_database_code 7249405 _shelx_shelxl_version_number 2016/6 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C019(H01A,H01B), C023(H02A,H02B) 2.b Aromatic/amide H refined with riding coordinates: C011(H011), C014(H014), C021(H021), C022(H022), C026(H026) ; _shelx_res_file ; TITL 2 in P-1 #2 New:C2/c abs.res created by SHELXL-2016/6 at 09:39:09 on 14-Feb-2024 REM Best SHELXD solution FINAL CC 77.45 REM Fragments: 32 CELL 0.71073 13.02 9.949 27.886 90 93.46 90 ZERR 8 0.003 0.004 0.006 0 0.03 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Br Cl N O UNIT 120 72 8 32 32 8 L.S. 10 PLAN 2 CONF MORE -1 BOND $H fmap 2 acta OMIT 0 50 OMIT -6 0 6 OMIT -6 2 19 OMIT -4 2 8 OMIT -4 2 10 OMIT -4 2 15 OMIT -3 1 7 OMIT -3 3 1 OMIT -2 2 2 OMIT -2 2 10 OMIT -2 2 12 OMIT -1 1 12 OMIT 0 0 14 OMIT 1 1 11 OMIT 1 3 11 OMIT 3 3 3 OMIT 6 0 10 REM REM REM WGHT 0.113500 7.647300 EXTI 0.004260 FVAR 0.70190 BR01 3 0.110359 0.291686 0.183926 11.00000 0.13891 0.10334 = 0.08999 -0.01296 -0.01939 -0.03122 CL02 4 -0.371775 -0.743847 0.061170 11.00000 0.08881 0.08758 = 0.08233 -0.01316 -0.00308 -0.01522 CL03 4 -0.153544 -0.439366 0.227882 11.00000 0.11568 0.08994 = 0.07066 -0.00096 -0.00721 -0.02451 CL04 4 -0.462870 -0.759989 0.163502 11.00000 0.07515 0.11186 = 0.09896 0.01037 0.00946 -0.02653 CL05 4 -0.358034 -0.592101 0.246970 11.00000 0.10786 0.09822 = 0.07265 0.00599 0.02533 -0.00434 C006 1 -0.224001 -0.593265 0.105431 11.00000 0.07612 0.05241 = 0.06050 0.00120 0.00600 0.00481 N007 5 -0.167783 -0.165421 0.048325 11.00000 0.06940 0.06093 = 0.05802 0.00245 0.00125 -0.00891 O008 6 -0.183184 -0.593337 0.062650 11.00000 0.08869 0.06739 = 0.06692 -0.00670 0.02079 -0.01042 N009 5 -0.177960 -0.526150 0.140720 11.00000 0.07440 0.05899 = 0.06590 0.00622 0.00354 -0.00292 C010 1 -0.118795 -0.369642 0.048565 11.00000 0.05929 0.07360 = 0.05522 -0.00709 0.01180 -0.00539 C011 1 -0.159462 -0.275247 0.076008 11.00000 0.07126 0.06142 = 0.05943 0.00170 0.00659 -0.00435 AFIX 43 H011 2 -0.177947 -0.284164 0.107548 11.00000 -1.20000 AFIX 0 N012 5 -0.103310 -0.316254 0.005329 11.00000 0.07377 0.07616 = 0.06717 -0.00235 0.00964 -0.01066 C013 1 0.013245 0.190843 0.146951 11.00000 0.10015 0.06160 = 0.06423 0.00808 -0.00071 -0.00256 C014 1 -0.040992 0.091164 0.072752 11.00000 0.08312 0.07368 = 0.06175 -0.00033 0.00907 -0.01701 AFIX 43 H014 2 -0.029233 0.072232 0.040888 11.00000 -1.20000 AFIX 0 C015 1 -0.129266 0.046570 0.091387 11.00000 0.07480 0.05409 = 0.06191 0.00654 0.00233 0.00266 N016 5 -0.133534 -0.188259 0.005523 11.00000 0.08222 0.07825 = 0.05635 0.00580 0.01044 -0.01261 C017 1 -0.218450 -0.529254 0.183342 11.00000 0.07415 0.05608 = 0.06846 0.01009 -0.00383 -0.00286 C018 1 -0.355338 -0.668607 0.154029 11.00000 0.06270 0.05996 = 0.07996 0.00818 0.00384 -0.00345 C019 1 -0.206644 -0.032586 0.060334 11.00000 0.07991 0.06582 = 0.07562 0.00723 -0.00251 0.00319 AFIX 23 H01A 2 -0.269286 -0.042776 0.077127 11.00000 -1.20000 H01B 2 -0.223479 0.016893 0.030932 11.00000 -1.20000 AFIX 0 C020 1 -0.314488 -0.664949 0.109456 11.00000 0.06636 0.05254 = 0.07230 0.00007 0.00304 -0.00338 C021 1 -0.145898 0.075135 0.138315 11.00000 0.09008 0.06621 = 0.06860 0.00454 0.01631 -0.00004 AFIX 43 H021 2 -0.205826 0.045217 0.151399 11.00000 -1.20000 AFIX 0 C022 1 -0.074895 0.147750 0.166462 11.00000 0.11392 0.06790 = 0.04850 0.00342 0.00931 0.00157 AFIX 43 H022 2 -0.086807 0.167137 0.198275 11.00000 -1.20000 AFIX 0 C023 1 -0.090878 -0.512750 0.058504 11.00000 0.06980 0.06716 = 0.08014 -0.00491 0.02963 0.00221 AFIX 23 H02A 2 -0.051809 -0.547503 0.032685 11.00000 -1.20000 H02B 2 -0.048052 -0.518449 0.088127 11.00000 -1.20000 AFIX 0 C024 1 -0.306226 -0.596506 0.192030 11.00000 0.07237 0.06528 = 0.06803 0.00734 0.00657 0.00450 C026 1 0.030968 0.163492 0.100058 11.00000 0.09181 0.07803 = 0.06850 -0.00054 0.00538 -0.01164 AFIX 43 H026 2 0.090790 0.193394 0.086873 11.00000 -1.20000 AFIX 0 HKLF 4 REM 2 in P-1 #2 New:C2/c REM R1 = 0.0771 for 2196 Fo > 4sig(Fo) and 0.1046 for all 3094 data REM 227 parameters refined using 0 restraints END WGHT 0.1135 7.6481 REM Highest difference peak 0.541, deepest hole -0.445, 1-sigma level 0.116 Q1 1 0.0451 0.3047 0.1981 11.00000 0.05 0.54 Q2 1 0.0174 0.2999 0.1719 11.00000 0.05 0.40 ; _shelx_res_checksum 71562 _shelx_hkl_file ; -16 0 1 17.89 24.88 16 0 -1 12.01 27.26 -16 0 2 6.05 19.22 16 0 -2 -16.10 34.81 -16 0 3 15.24 26.15 16 0 -3 29.76 35.97 -16 0 4 74.29 22.85 16 0 -4 88.63 28.74 -16 0 5 16.79 23.73 16 0 -5 -8.05 34.61 16 0 -6 42.67 26.90 -16 0 6 48.96 20.15 -16 0 7 10.35 21.18 16 0 -7 -16.75 33.67 16 0 -8 38.57 38.27 -16 0 8 7.99 20.47 -16 0 9 0.38 19.61 -16 -2 1 11.87 26.66 16 -2 -1 5.55 32.97 16 2 -1 32.33 37.24 -16 2 1 -6.04 25.34 16 2 -2 31.97 20.99 -16 2 2 5.80 24.25 -16 -2 2 -18.25 25.49 16 -2 -2 67.49 33.49 -16 -2 3 24.71 15.91 -16 2 3 -16.12 23.95 16 2 -3 -46.32 40.27 16 -2 -3 56.83 28.70 -16 -2 4 22.64 26.51 -16 2 4 60.64 20.82 16 2 -4 -31.97 50.89 16 -2 -4 7.70 31.83 16 2 -5 5.48 40.18 -16 -2 5 46.08 24.75 -16 2 5 41.86 17.01 16 -2 -5 23.51 28.72 16 -2 -6 -4.08 16.68 -16 -2 6 -2.70 19.79 -16 2 6 16.44 24.08 -16 -2 7 46.32 24.28 -15 -1 1 -22.61 19.20 -15 1 1 33.88 19.02 15 -1 -1 2.59 32.17 15 1 -1 23.25 14.95 15 1 -2 48.01 34.47 15 -1 -2 -21.15 20.19 -15 1 2 36.22 17.25 -15 -1 2 -19.94 25.82 15 1 -3 -1.85 33.24 -15 1 3 6.56 20.34 -15 -1 3 9.09 23.74 15 -1 -3 11.40 26.50 15 -1 -4 56.76 23.48 15 1 -4 -51.96 36.28 -15 1 4 -2.09 19.39 -15 -1 4 7.72 13.22 15 1 -5 29.20 32.98 15 -1 -5 1.74 28.41 -15 -1 5 24.68 25.94 -15 1 5 6.67 20.03 -15 1 6 31.28 19.14 15 1 -6 10.54 26.38 -15 -1 6 -11.36 23.23 -15 1 7 66.71 15.42 15 -1 -7 5.25 24.11 -15 -1 7 29.48 21.49 15 1 -7 11.45 42.04 15 -1 -8 14.22 24.46 15 1 -8 44.77 27.81 -15 -1 8 -31.50 20.18 -15 1 8 6.71 16.98 15 1 -9 -31.35 37.81 15 -1 -9 -22.85 29.45 -15 1 9 38.31 16.43 -15 -1 9 44.30 17.51 -15 -1 10 -37.00 21.41 15 1 -10 24.65 37.86 -15 1 10 7.07 23.04 15 -1 -10 16.09 27.59 -15 1 11 4.04 20.96 15 1 -11 4.15 39.57 15 -1 -11 31.02 34.57 -15 -1 11 30.79 16.24 -15 1 12 42.53 14.93 -15 -1 12 26.85 21.24 15 -1 -12 7.51 25.85 15 1 -12 66.60 33.67 -15 -1 13 -8.47 19.12 15 1 -13 24.79 34.38 -15 1 13 -19.27 16.37 15 -1 -13 3.14 27.09 15 -1 -14 2.90 22.08 15 1 -14 16.22 32.86 -15 -1 14 -4.53 17.49 -15 1 14 17.96 20.85 -15 1 15 17.56 14.83 15 1 -15 152.54 42.22 -15 -1 15 28.27 15.42 15 -1 -15 -14.21 30.00 15 3 -1 -77.75 40.78 15 -3 -1 -46.76 30.15 -15 -3 1 51.85 30.20 15 3 -2 -13.01 39.55 -15 -3 2 53.22 28.24 15 -3 -2 5.14 26.99 15 -3 -3 47.19 26.01 -15 -3 3 13.05 28.74 15 3 -3 68.83 50.56 15 3 -4 4.64 43.34 -15 -3 4 -24.01 31.70 15 -3 -4 59.32 24.20 15 -3 -5 -9.25 27.52 -15 -3 5 -13.72 21.58 15 3 -5 12.63 38.77 15 -3 -6 48.54 22.67 15 3 -6 66.27 37.62 -15 -3 6 29.77 24.94 15 3 -7 12.65 29.06 15 -3 -7 -20.08 23.79 -15 -3 7 30.91 26.07 -15 -3 8 112.19 23.72 15 -3 -8 -20.70 27.58 15 3 -8 28.36 44.93 -15 -3 9 12.91 27.65 15 3 -9 103.60 34.18 15 -3 -9 -5.78 20.02 -15 -3 10 67.06 24.73 15 -3 -10 -8.47 25.59 15 3 -10 67.12 38.36 15 -3 -11 42.68 27.37 -15 -3 11 42.34 28.47 15 3 -11 81.65 39.17 15 3 -12 33.96 34.57 -15 -3 12 52.76 27.14 15 -3 -12 14.59 25.04 -15 -3 13 -3.87 25.34 -15 -5 1 76.69 29.86 -15 -5 3 27.05 29.99 -14 0 1 -9.37 11.84 14 0 -1 -26.08 30.13 14 0 -2 202.71 30.35 -14 0 2 187.47 21.79 -14 0 3 14.79 25.85 14 0 -3 24.88 25.62 -14 0 4 19.04 15.17 14 0 -4 67.62 23.61 14 0 -5 50.34 26.86 -14 0 5 1.43 19.50 14 0 -7 4.64 27.24 -14 0 7 18.21 17.06 14 0 -8 78.70 29.47 -14 0 8 137.52 18.79 14 0 -9 14.28 29.02 -14 0 9 24.49 17.53 14 0 -10 0.74 33.73 -14 0 10 63.36 21.50 -14 0 11 98.79 20.63 14 0 -11 -13.88 27.64 -14 0 12 -10.11 21.60 14 0 -13 31.60 33.74 -14 0 13 18.26 21.32 -14 0 14 27.60 19.13 14 0 -14 12.16 39.54 -14 0 15 18.55 20.84 14 0 -15 37.65 29.90 -14 0 16 23.69 18.85 14 0 -16 47.39 31.42 14 0 -17 11.35 27.03 -14 0 17 -6.74 20.85 -14 0 18 257.65 27.23 14 0 -18 42.52 24.42 -14 0 19 13.79 20.22 -14 2 1 0.99 19.85 14 -2 -1 16.39 27.55 -14 -2 1 70.19 24.41 14 2 -1 40.01 32.79 14 -2 -2 21.51 24.01 -14 2 2 29.43 15.89 14 2 -2 62.66 31.50 -14 -2 2 7.30 26.47 -14 -2 3 11.75 28.12 -14 2 3 18.68 19.15 14 2 -3 7.42 34.72 14 -2 -3 -13.45 21.72 -14 2 4 22.41 18.46 14 -2 -4 19.87 25.48 -14 -2 4 0.95 28.12 14 2 -4 -0.70 34.25 -14 -2 5 -2.29 26.31 14 2 -5 -25.89 42.74 14 -2 -5 -17.50 22.78 -14 2 5 41.26 14.10 -14 2 6 86.21 15.26 14 2 -6 75.99 31.27 14 -2 -6 21.47 24.63 -14 -2 6 80.87 23.25 -14 -2 7 55.57 23.89 14 2 -7 0.47 33.67 14 -2 -7 59.26 17.59 -14 2 7 8.25 16.35 -14 -2 8 41.23 19.72 14 -2 -8 11.21 21.19 -14 2 8 5.10 17.05 14 2 -8 76.15 29.89 14 2 -9 54.42 29.60 14 -2 -9 22.06 18.31 -14 2 9 -2.96 17.01 -14 -2 9 -32.44 24.47 -14 -2 10 76.20 21.44 14 -2 -10 46.10 19.58 -14 2 10 90.10 17.44 14 2 -10 56.16 31.27 14 -2 -11 27.34 26.56 14 2 -11 44.55 34.31 -14 -2 11 7.71 20.26 -14 2 11 8.21 13.30 14 2 -12 29.12 46.59 14 -2 -12 11.30 30.98 -14 -2 12 43.28 20.23 -14 2 12 86.41 21.68 -14 2 13 13.94 17.45 -14 -2 13 -9.63 20.37 14 2 -13 27.30 38.21 14 -2 -13 38.60 23.03 -14 -2 14 36.29 23.81 14 -2 -14 38.36 24.92 -14 2 14 150.71 21.40 14 2 -14 107.26 45.88 14 2 -15 -5.66 35.33 -14 -2 15 13.88 20.35 14 -2 -15 19.09 28.73 14 2 -16 -32.77 32.57 -14 -2 16 56.19 26.66 14 -2 -16 -8.24 23.89 -14 -2 17 16.89 24.45 14 -2 -17 9.19 17.43 14 2 -17 29.50 36.39 14 2 -18 31.01 25.70 14 -2 -18 3.12 12.38 -14 -2 18 75.51 26.24 -14 -4 1 62.66 28.72 14 -4 -1 -15.09 26.10 14 4 -1 25.95 45.97 14 -4 -2 39.98 23.21 -14 -4 2 23.24 29.47 14 4 -2 48.44 40.08 14 -4 -3 42.30 26.36 14 4 -3 47.27 40.65 -14 -4 3 68.59 28.75 14 -4 -4 31.11 34.95 14 4 -4 55.77 43.90 -14 -4 4 -1.51 31.18 14 4 -5 6.05 35.38 -14 -4 5 67.21 21.10 14 -4 -5 -2.81 32.52 -14 -4 6 332.65 35.09 14 -4 -6 203.18 22.18 14 4 -6 115.40 32.41 -14 -4 7 31.40 21.00 14 4 -7 55.86 23.08 14 -4 -7 -3.91 22.19 14 -4 -8 5.00 26.94 -14 -4 8 61.39 24.85 14 4 -8 74.36 28.41 -14 -4 9 53.22 29.89 14 4 -9 -81.25 50.29 14 -4 -9 -6.29 21.21 14 -4 -10 53.19 16.96 14 4 -10 32.43 41.96 -14 -4 10 73.52 34.29 14 4 -11 22.10 40.16 -14 -4 11 -17.28 28.09 14 -4 -11 41.83 14.05 -14 -4 12 -2.86 29.33 14 4 -12 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8.17 18.91 -12 0 -11 64.97 19.56 12 0 11 51.63 26.42 -12 0 -12 1106.70 38.43 12 0 12 895.52 38.16 -12 0 -13 -30.88 25.93 12 0 13 8.11 18.20 -12 0 -14 21.14 27.73 12 0 14 13.67 20.10 -12 0 -15 31.63 15.03 12 0 15 -24.02 29.52 -12 0 -16 52.52 25.93 12 0 16 15.34 26.85 -12 0 -17 7.29 23.61 12 0 17 -4.61 28.01 -12 0 -18 113.96 31.19 12 0 18 47.70 31.65 -12 0 -19 -8.97 29.81 12 0 19 67.16 29.32 -12 0 -20 17.14 24.00 12 0 20 20.94 35.16 -12 0 -21 18.46 30.50 12 0 21 -19.86 35.45 -12 0 -22 0.11 23.70 12 0 22 -8.09 30.50 -12 2 0 461.93 22.21 -12 -2 0 483.81 21.74 12 -2 0 445.56 25.07 12 2 0 393.76 29.07 -12 -2 -1 72.27 24.79 12 -2 1 0.00 21.94 12 2 1 37.91 13.93 -12 2 -1 15.74 19.81 -12 -2 -2 72.44 23.26 12 -2 2 46.34 24.86 12 2 2 48.64 20.34 -12 2 -2 23.05 18.07 -12 -2 -3 148.61 15.68 12 -2 3 173.00 23.72 -12 2 -3 113.74 13.99 12 2 3 140.79 28.69 -12 -2 -4 11.01 24.57 12 -2 4 -2.17 24.99 12 2 4 31.79 27.07 -12 2 -4 26.55 22.61 -12 -2 -5 92.94 15.08 12 -2 5 85.36 14.14 12 2 5 63.57 20.80 -12 2 -5 75.76 20.09 -12 -2 -6 102.20 24.30 12 -2 6 76.89 24.79 -12 2 -6 174.77 14.39 12 2 6 68.29 28.88 -12 -2 -7 62.47 23.44 12 -2 7 14.20 23.87 12 2 7 -28.60 22.29 -12 2 -7 28.42 25.53 -12 -2 -8 -6.28 16.97 12 -2 8 -17.95 17.87 12 2 8 -12.58 32.61 -12 2 -8 0.93 22.30 -12 -2 -9 30.56 22.07 12 -2 9 17.83 27.23 12 2 9 -6.92 20.89 -12 2 -9 -4.73 17.46 -12 -2 -10 344.31 28.02 12 -2 10 244.18 32.04 12 2 10 177.75 27.59 -12 2 -10 523.08 26.96 -12 -2 -11 150.71 17.92 12 -2 11 184.89 31.13 12 2 11 145.82 30.39 -12 2 -11 288.81 27.27 -12 -2 -12 65.91 16.85 12 -2 12 18.36 21.86 12 2 12 68.29 16.61 -12 2 -12 39.45 17.39 12 -2 13 183.23 22.60 -12 -2 -13 221.88 26.70 12 2 13 105.37 23.04 -12 -2 -14 17.77 19.37 12 -2 14 17.76 22.64 -12 2 -14 6.31 20.11 12 2 14 17.63 28.71 -12 -2 -15 48.43 25.84 12 -2 15 58.25 29.67 12 2 15 -9.76 29.23 -12 -2 -16 48.47 26.87 12 -2 16 29.49 30.33 12 2 16 -3.91 22.73 -12 -2 -17 26.90 16.27 12 -2 17 21.63 34.10 12 2 17 45.05 20.04 -12 -2 -18 34.86 22.52 12 -2 18 25.78 32.83 12 2 18 22.02 35.48 -12 -2 -19 -39.36 32.89 12 -2 19 28.36 34.87 12 2 19 -12.78 34.09 12 -2 20 -13.97 24.50 -12 -2 -20 81.99 28.51 12 2 20 1.05 37.75 -12 -2 -21 -1.66 25.28 12 -2 21 17.31 19.39 12 2 21 -14.91 36.93 -12 -4 0 307.41 21.06 12 -4 0 369.04 26.35 12 4 0 209.76 33.76 -12 -4 -1 142.56 28.23 12 -4 1 214.70 23.88 12 4 1 36.95 33.19 -12 -4 -2 22.63 18.83 12 -4 2 28.65 20.40 12 4 2 -26.70 23.02 -12 -4 -3 51.14 15.34 12 -4 3 39.79 19.13 12 4 3 -20.39 38.10 -12 -4 -4 108.00 22.06 12 -4 4 81.99 18.63 12 4 4 2.67 38.79 12 -4 5 123.84 15.64 -12 -4 -5 111.48 27.40 12 4 5 65.30 27.62 -12 -4 -6 154.64 18.54 12 -4 6 213.12 26.55 12 4 6 134.30 28.20 -12 -4 -7 -34.13 27.96 12 -4 7 -0.80 27.27 12 4 7 -18.70 21.73 12 -4 8 43.01 15.30 -12 -4 -8 105.80 29.18 12 4 8 66.96 31.84 -12 -4 -9 30.49 21.81 12 -4 9 6.58 13.75 12 4 9 -17.01 19.68 -12 -4 -10 35.01 23.65 12 -4 10 97.95 22.87 12 4 10 87.14 28.63 -12 -4 -11 -17.89 32.50 12 -4 11 -30.99 30.97 12 4 11 -5.91 19.56 -12 -4 -12 53.71 25.80 12 -4 12 21.11 26.95 12 4 12 72.25 16.15 -12 -4 -13 -6.54 22.07 12 -4 13 26.74 21.27 12 4 13 9.47 34.84 -12 -4 -14 3.42 21.52 12 -4 14 137.74 27.84 12 4 14 28.53 32.25 -12 -4 -15 23.77 28.17 12 -4 15 87.96 29.43 12 4 15 -8.96 25.49 -12 -4 -16 46.76 32.48 12 -4 16 128.84 31.78 12 4 16 46.53 40.27 -12 -4 -17 31.45 17.62 12 -4 17 31.17 32.79 12 4 17 69.76 39.60 -12 -4 -18 47.22 20.81 12 -4 18 50.60 35.47 12 4 18 118.54 37.47 -12 -4 -19 112.88 35.35 12 -4 19 -13.85 33.57 12 4 19 -1.23 33.53 -12 -6 0 283.78 29.42 12 -6 0 262.46 23.74 12 6 0 289.12 43.94 -12 -6 -1 17.83 15.17 12 -6 1 4.08 20.30 12 6 1 -40.17 32.18 -12 -6 -2 37.87 33.43 12 -6 2 36.71 22.68 12 6 2 -42.30 43.66 -12 -6 -3 33.32 32.35 12 -6 3 14.26 26.77 12 6 3 -12.40 45.13 -12 -6 -4 58.19 19.64 12 -6 4 172.46 17.91 12 6 4 33.79 24.46 -12 -6 -5 -4.68 32.18 12 -6 5 30.45 29.03 12 6 5 -62.30 41.96 -12 -6 -6 80.67 29.28 12 -6 6 20.90 26.13 12 6 6 9.75 33.30 -12 -6 -7 14.56 20.62 12 -6 7 32.56 27.12 12 6 7 -0.37 42.61 -12 -6 -8 3.56 24.38 12 -6 8 72.63 27.14 12 6 8 -6.29 29.76 12 -6 9 29.29 16.40 -12 -6 -9 19.87 27.52 12 6 9 49.47 36.28 12 -6 10 26.12 21.99 -12 -6 -10 31.09 33.58 12 6 10 72.68 43.56 -12 -6 -11 25.22 26.92 12 -6 11 14.95 24.07 12 6 11 47.05 25.81 -12 -6 -12 1.92 25.90 12 -6 12 8.13 23.23 12 6 12 20.26 37.01 12 -6 13 14.30 17.79 -12 -6 -13 90.15 27.16 12 6 13 47.03 20.20 12 -6 14 -7.28 24.80 -12 -6 -14 78.86 34.50 12 6 14 94.65 25.02 12 -6 15 4.69 25.51 -12 -6 -15 24.79 29.66 -12 -8 0 81.75 35.31 12 -8 0 21.00 22.71 12 8 0 51.95 43.48 -12 -8 -1 10.76 26.90 12 -8 1 27.40 26.81 12 8 1 32.68 38.08 -12 -8 -2 57.65 35.58 12 -8 2 12.54 26.19 12 8 2 -12.74 45.86 -12 -8 -3 4.02 25.88 12 -8 3 37.22 22.96 12 8 3 -25.00 36.82 12 -8 4 -24.54 19.96 -12 -8 -4 -8.76 38.25 12 8 4 60.92 34.53 -12 -8 -5 18.32 39.41 12 -8 5 13.14 28.87 12 8 5 -7.43 32.32 -12 -8 -6 -6.09 23.20 12 -8 6 9.38 25.58 -13 -1 0 52.86 18.86 13 -1 0 -0.61 26.31 13 1 0 38.89 27.03 -13 1 0 10.29 22.34 -13 -1 -1 93.12 13.66 13 -1 1 86.33 15.88 13 1 1 131.19 26.58 -13 1 -1 85.72 21.34 -13 -1 -2 -19.74 24.08 13 -1 2 34.04 28.39 13 1 2 1.16 21.44 -13 1 -2 54.88 19.47 -13 -1 -3 45.36 14.31 13 -1 3 51.12 24.94 13 1 3 57.80 28.20 -13 1 -3 42.38 20.81 13 -1 4 41.66 14.48 -13 -1 -4 -5.99 22.94 13 1 4 50.86 29.77 -13 1 -4 37.47 17.75 -13 -1 -5 87.86 21.82 13 -1 5 139.02 23.14 13 1 5 19.65 15.38 -13 1 -5 140.01 20.18 13 -1 6 92.35 16.69 -13 -1 -6 167.78 26.45 -13 1 -6 59.42 14.07 13 1 6 55.60 26.97 -13 -1 -7 -4.43 23.59 13 -1 7 53.30 25.85 13 1 7 4.76 19.77 -13 1 -7 74.77 20.31 13 -1 8 21.83 20.57 13 1 8 7.68 28.96 -13 1 -8 -10.48 24.00 13 -1 9 24.94 20.42 -13 -1 -9 88.93 20.70 13 1 9 -12.43 16.77 -13 1 -9 -2.84 16.91 -13 -1 -10 25.15 20.13 13 -1 10 17.53 29.45 13 1 10 43.64 26.97 -13 1 -10 26.09 27.20 -13 -1 -11 67.09 25.61 13 -1 11 -39.03 30.99 -13 1 -11 46.29 19.57 13 1 11 0.44 31.36 -13 -1 -12 23.37 20.72 13 -1 12 45.12 20.71 13 1 12 84.09 17.42 -13 1 -12 68.43 25.45 13 -1 13 -5.28 22.74 -13 -1 -13 -15.49 30.54 13 1 13 -4.30 22.27 -13 1 -13 -20.22 19.54 -13 -1 -14 3.42 19.46 13 -1 14 -14.28 34.50 13 1 14 3.67 35.68 -13 1 -14 1.90 27.28 -13 -1 -15 -20.25 31.70 13 -1 15 51.66 29.22 -13 1 -15 -1.53 21.08 13 1 15 20.17 34.07 -13 -1 -16 7.30 32.86 13 -1 16 -50.36 34.18 13 1 16 43.70 32.49 -13 1 -16 -1.36 29.84 -13 -1 -17 47.77 20.47 13 -1 17 53.67 29.95 -13 1 -17 28.67 23.39 13 1 17 188.09 32.76 -13 -1 -18 13.64 33.19 13 -1 18 79.49 31.91 13 1 18 37.89 23.84 -13 -1 -19 -12.51 33.74 13 -1 19 64.72 30.25 13 1 19 77.50 19.11 -13 1 -19 13.15 24.50 -13 -3 0 18.49 21.64 13 -3 0 96.00 18.77 13 3 0 66.72 20.10 -13 3 0 148.34 15.52 -13 -3 -1 179.30 26.03 13 -3 1 88.88 22.31 -13 3 -1 88.73 14.29 13 3 1 43.92 33.32 -13 -3 -2 5.79 19.75 13 -3 2 22.84 22.82 -13 3 -2 10.41 15.65 13 3 2 -15.40 34.47 -13 -3 -3 16.10 29.79 13 -3 3 37.51 27.66 13 3 3 -1.74 23.54 -13 -3 -4 110.71 23.50 13 -3 4 28.07 24.12 13 3 4 112.32 28.83 -13 -3 -5 11.84 16.14 13 -3 5 29.43 19.39 13 3 5 67.35 32.86 13 -3 6 136.52 18.64 -13 -3 -6 108.16 26.92 13 3 6 86.46 18.83 -13 -3 -7 83.12 17.23 13 -3 7 39.15 25.82 13 3 7 52.85 38.72 -13 -3 -8 3.41 26.18 13 -3 8 4.87 30.71 13 3 8 14.68 19.01 13 -3 9 5.92 15.69 -13 -3 -9 19.24 25.13 13 3 9 5.14 37.85 -13 -3 -10 138.81 18.30 13 -3 10 -9.16 33.10 13 3 10 6.86 28.01 -13 -3 -11 138.04 24.65 13 -3 11 280.52 33.65 13 3 11 98.95 22.39 -13 -3 -12 33.45 27.01 13 -3 12 3.30 32.50 13 3 12 -48.42 40.23 -13 -3 -13 30.79 16.45 13 -3 13 -44.97 33.12 13 3 13 24.12 31.32 -13 -3 -14 10.38 34.54 13 -3 14 50.14 31.98 13 3 14 34.68 19.68 -13 -3 -15 97.09 25.12 13 -3 15 33.57 37.47 13 3 15 86.50 21.26 -13 -3 -16 30.24 23.45 13 -3 16 -35.06 27.64 13 3 16 -18.23 36.35 13 -3 17 20.47 27.33 -13 -3 -17 28.73 30.25 13 3 17 22.54 39.55 -13 -3 -18 57.11 32.77 -13 -5 0 63.63 32.92 13 -5 0 -7.70 25.04 13 5 0 -11.15 34.53 -13 -5 -1 23.81 29.97 13 -5 1 -27.45 24.39 13 5 1 44.44 34.00 -13 -5 -2 50.11 16.66 13 -5 2 38.26 22.26 13 5 2 51.38 28.02 -13 -5 -3 66.04 28.46 13 -5 3 31.28 23.37 13 5 3 64.18 51.21 -13 -5 -4 20.44 22.27 13 -5 4 14.24 26.68 13 5 4 -8.58 49.45 13 -5 5 120.65 17.71 -13 -5 -5 88.32 30.13 13 5 5 64.56 25.07 -13 -5 -6 156.83 26.65 13 -5 6 112.61 26.51 13 5 6 3.52 40.38 -13 -5 -7 -21.94 22.56 13 -5 7 12.28 26.56 13 5 7 -1.39 25.99 -13 -5 -8 37.40 17.71 13 -5 8 39.17 23.36 13 5 8 28.21 44.10 13 -5 9 53.78 17.61 -13 -5 -9 36.70 31.98 13 5 9 -13.07 29.28 -13 -5 -10 61.52 32.42 13 -5 10 6.56 32.49 13 5 10 34.57 39.18 -13 -5 -11 8.20 27.73 13 -5 11 -4.92 31.57 13 5 11 38.27 44.60 -13 -5 -12 50.17 29.05 13 -5 12 4.95 36.19 13 5 12 23.12 21.93 -13 -5 -13 -23.95 32.32 13 -5 13 66.81 29.89 13 5 13 2.52 42.78 -13 -5 -14 -9.29 24.46 13 -5 14 61.61 29.09 13 5 14 28.72 39.31 -13 -7 0 21.87 24.54 13 -7 0 26.98 20.56 13 7 0 -15.95 28.31 -13 -7 -1 54.81 34.81 13 -7 1 12.82 28.83 13 7 1 -39.88 49.28 -13 -7 -2 3.65 28.58 13 -7 2 28.40 20.04 13 7 2 72.40 28.64 -13 -7 -3 53.41 33.81 13 -7 3 55.71 22.46 13 7 3 50.35 56.23 -13 -7 -4 42.07 33.54 13 -7 4 -3.53 31.75 13 7 4 39.00 52.83 -13 -7 -5 77.26 20.83 13 -7 5 34.41 25.66 13 7 5 -3.46 50.77 -13 -7 -6 13.40 33.72 13 -7 6 46.92 25.81 13 7 6 25.53 41.33 -14 0 0 86.95 19.84 14 0 0 38.23 28.76 -14 0 -1 36.68 21.99 14 0 1 29.45 15.30 -14 0 -2 54.59 15.19 14 0 2 19.66 33.20 -14 0 -3 4.91 28.31 14 0 3 70.27 25.33 -14 0 -4 64.44 25.95 14 0 4 17.78 20.66 -14 0 -5 -4.06 19.77 14 0 5 9.45 28.93 -14 0 -6 -21.84 24.31 14 0 6 1.08 23.41 -14 0 -7 15.22 18.35 14 0 7 19.02 28.64 -14 0 -8 -7.97 25.21 14 0 8 -4.23 22.72 -14 0 -9 1.31 19.64 14 0 9 27.88 32.66 -14 0 -10 37.79 27.10 14 0 10 18.37 28.25 -14 0 -11 17.19 31.70 14 0 11 34.16 18.53 -14 0 -12 -23.54 29.30 14 0 12 29.50 22.73 -14 0 -13 11.42 31.93 14 0 13 2.23 34.85 -14 0 -14 17.46 28.97 14 0 14 71.20 39.23 -14 0 -15 26.01 18.13 14 0 15 13.78 36.26 -14 0 -16 41.18 28.95 14 0 16 18.94 17.98 -14 -2 0 168.84 20.05 14 -2 0 209.77 25.43 14 2 0 102.55 20.55 -14 2 0 166.71 21.23 -14 -2 -1 3.41 27.56 14 -2 1 44.58 28.23 14 2 1 40.27 36.33 -14 2 -1 22.88 22.74 -14 -2 -2 161.04 18.81 14 -2 2 142.95 19.86 14 2 2 147.05 30.21 -14 2 -2 209.87 24.53 -14 -2 -3 2.02 24.52 14 -2 3 49.35 28.00 14 2 3 29.78 23.33 -14 2 -3 15.64 16.60 -14 -2 -4 59.98 16.59 14 -2 4 34.95 21.93 14 2 4 93.13 34.17 -14 2 -4 19.59 27.40 -14 -2 -5 27.07 24.77 14 -2 5 82.93 24.10 14 2 5 18.16 32.09 -14 2 -5 55.84 27.69 -14 -2 -6 29.44 22.02 14 -2 6 24.50 19.69 14 2 6 65.85 28.60 -14 2 -6 9.12 27.50 -14 -2 -7 -15.05 29.62 14 -2 7 63.51 25.37 -14 2 -7 13.93 19.87 14 2 7 -29.82 37.85 -14 -2 -8 27.77 27.42 14 -2 8 21.74 31.94 14 2 8 82.56 38.56 -14 2 -8 22.00 28.66 14 -2 9 32.09 23.08 -14 -2 -9 49.68 32.09 14 2 9 8.05 25.51 -14 2 -9 29.70 26.02 -14 -2 -10 29.75 29.76 14 -2 10 68.72 32.06 -14 2 -10 81.03 18.87 14 2 10 61.38 34.54 -14 -2 -11 -9.27 21.46 14 -2 11 29.99 30.07 14 2 11 -37.40 24.12 -14 -2 -12 3.18 34.63 14 -2 12 -20.79 34.42 14 2 12 47.80 21.49 -14 -2 -13 18.71 19.94 14 -2 13 61.31 21.50 -14 2 -13 47.20 25.02 14 2 13 7.99 33.60 14 -2 14 8.48 25.41 -14 -2 -14 -40.67 32.80 14 2 14 -40.64 39.51 14 -2 15 3.48 24.01 -14 -2 -15 0.89 29.29 14 2 15 21.99 17.86 -14 -4 0 82.40 24.97 14 -4 0 34.54 27.89 14 4 0 -36.31 33.20 14 -4 1 34.40 14.56 -14 -4 -1 51.76 30.86 14 4 1 -13.33 43.04 -14 -4 -2 138.41 30.72 14 -4 2 115.03 28.27 14 4 2 139.15 34.26 -14 -4 -3 13.18 22.46 14 -4 3 57.30 22.44 14 4 3 36.87 21.73 -14 -4 -4 66.01 29.80 14 -4 4 108.35 26.19 14 4 4 60.02 41.95 -14 -4 -5 51.06 19.72 14 -4 5 -24.26 20.11 14 4 5 60.03 25.36 -14 -4 -6 -34.85 35.05 14 -4 6 1.26 29.55 14 4 6 6.60 32.22 -14 -4 -7 10.47 33.06 14 -4 7 -7.04 31.10 14 4 7 8.61 29.35 -14 -4 -8 1.71 23.21 14 -4 8 25.02 17.94 14 4 8 -66.34 38.63 -14 -4 -9 21.77 28.35 14 -4 9 46.27 31.64 14 4 9 -0.95 28.82 -14 -4 -10 33.76 18.47 14 -4 10 27.93 29.42 14 4 10 -0.93 38.42 -14 -4 -11 14.73 23.47 14 -4 11 17.76 32.44 14 4 11 38.24 31.59 -14 -4 -12 39.03 29.85 14 -4 12 26.51 34.73 14 4 12 39.98 18.90 -14 -6 0 -2.99 25.55 14 -6 0 1.46 26.94 14 6 0 42.74 35.40 -14 -6 -1 37.88 30.89 14 -6 1 -2.46 27.21 14 6 1 42.00 39.67 -14 -6 -2 9.54 18.78 14 -6 2 71.23 20.74 14 6 2 114.99 42.65 14 -6 3 21.88 13.30 -14 -6 -3 90.57 34.12 14 6 3 -38.44 32.83 -14 -6 -4 -5.42 23.01 14 -6 4 19.22 28.77 14 6 4 26.31 40.09 -14 -6 -5 0.11 32.52 -15 -1 0 12.10 30.06 15 -1 0 -1.63 28.42 15 1 0 35.10 34.36 -15 1 0 63.32 20.73 -15 -1 -1 14.71 27.56 15 -1 1 36.12 25.60 15 1 1 34.22 35.80 -15 1 -1 68.19 21.94 -15 -1 -2 -10.05 19.98 15 -1 2 -42.72 21.20 15 1 2 -0.17 27.16 -15 1 -2 7.16 18.82 -15 -1 -3 56.29 24.66 15 -1 3 10.11 27.54 15 1 3 8.60 37.79 -15 1 -3 4.38 25.43 -15 -1 -4 16.26 21.18 15 -1 4 22.36 33.40 15 1 4 15.97 32.89 -15 1 -4 -22.67 26.63 -15 -1 -5 60.85 28.41 15 -1 5 123.19 29.30 15 1 5 76.19 28.76 -15 1 -5 24.19 14.86 15 -1 6 11.85 23.03 -15 -1 -6 60.08 29.03 15 1 6 52.11 33.14 -15 1 -6 30.75 26.46 -15 -1 -7 8.07 23.86 15 -1 7 17.34 33.28 15 1 7 -13.71 24.21 -15 1 -7 0.75 26.44 15 -1 8 12.53 19.45 -15 -1 -8 61.08 26.24 -15 1 -8 7.98 20.43 15 1 8 52.59 36.20 -15 -1 -9 13.30 25.31 15 -1 9 65.53 30.05 15 1 9 94.89 34.54 -15 1 -9 26.97 30.88 -15 -1 -10 -18.13 33.62 15 -1 10 6.10 30.55 15 1 10 31.29 27.40 -15 1 -10 71.95 26.64 -15 -1 -11 8.73 20.81 15 -1 11 42.21 17.93 -15 1 -11 32.89 16.27 15 1 11 15.09 30.02 -15 -3 0 35.13 17.90 15 -3 0 12.04 31.39 15 3 0 -4.78 27.50 15 -3 1 35.31 15.85 -15 -3 -1 41.08 29.83 15 3 1 48.02 41.84 -15 -3 -2 -11.07 18.23 15 -3 2 35.20 30.78 15 3 2 27.69 36.96 -15 -3 -3 -29.22 28.56 15 -3 3 62.88 27.94 15 3 3 19.56 32.19 -15 -3 -4 56.06 19.09 15 -3 4 1.88 28.20 15 3 4 32.98 35.61 15 -3 5 43.26 19.16 -15 -3 -5 169.88 28.14 15 3 5 4.71 30.19 -15 -3 -6 25.21 17.38 15 -3 6 32.71 29.67 15 3 6 67.41 37.73 15 -3 7 48.94 19.34 -15 -3 -7 37.12 27.21 15 3 7 -4.73 23.69 -15 -3 -8 -12.72 22.29 15 -3 8 13.54 28.34 15 3 8 3.81 39.70 -15 -3 -9 -16.09 31.29 -15 -5 0 20.38 20.81 -16 0 0 20.17 27.95 16 0 0 37.96 21.88 -16 0 -1 16.38 26.10 16 0 1 4.11 38.54 -16 0 -2 20.94 20.50 16 0 2 -20.81 37.51 -16 0 -3 32.33 26.82 16 0 3 -17.12 23.95 -16 0 -4 28.34 26.63 16 0 4 15.27 32.24 -16 0 -5 4.74 17.66 -16 -2 0 43.28 17.23 16 -2 0 36.69 27.10 16 2 0 -12.10 41.18 -16 2 0 42.11 20.16 -16 -2 -1 11.65 30.02 16 -2 1 6.84 28.09 -16 2 -1 19.97 15.29 16 2 1 66.55 31.42 -16 -2 -2 -12.38 29.55 -16 2 -2 -2.03 23.52 -16 -2 -3 3.40 20.07 ; _shelx_hkl_checksum 83010 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br01 Br 0.11036(8) 0.29169(10) 0.18393(3) 0.1118(5) Uani 1 1 d . . . . . Cl02 Cl -0.37177(14) -0.74385(19) 0.06117(7) 0.0866(6) Uani 1 1 d . . . . . Cl03 Cl -0.15354(16) -0.4394(2) 0.22788(7) 0.0926(6) Uani 1 1 d . . . . . Cl04 Cl -0.46287(14) -0.7600(2) 0.16350(8) 0.0951(6) Uani 1 1 d . . . . . Cl05 Cl -0.35803(15) -0.5921(2) 0.24697(7) 0.0921(6) Uani 1 1 d . . . . . C006 C -0.2240(5) -0.5933(6) 0.1054(2) 0.0629(14) Uani 1 1 d . . . . . N007 N -0.1678(4) -0.1654(5) 0.04832(17) 0.0629(12) Uani 1 1 d . . . . . O008 O -0.1832(3) -0.5933(4) 0.06265(15) 0.0737(12) Uani 1 1 d . . . . . N009 N -0.1780(4) -0.5261(5) 0.14072(18) 0.0665(13) Uani 1 1 d . . . . . C010 C -0.1188(4) -0.3696(7) 0.0486(2) 0.0624(14) Uani 1 1 d . . . . . C011 C -0.1595(5) -0.2752(6) 0.0760(2) 0.0639(14) Uani 1 1 d . . . . . H011 H -0.177947 -0.284164 0.107548 0.077 Uiso 1 1 calc R U . . . N012 N -0.1033(4) -0.3163(6) 0.00533(19) 0.0721(14) Uani 1 1 d . . . . . C013 C 0.0132(6) 0.1908(7) 0.1470(2) 0.0756(17) Uani 1 1 d . . . . . C014 C -0.0410(5) 0.0912(7) 0.0728(2) 0.0727(16) Uani 1 1 d . . . . . H014 H -0.029233 0.072232 0.040888 0.087 Uiso 1 1 calc R U . . . C015 C -0.1293(4) 0.0466(6) 0.0914(2) 0.0637(14) Uani 1 1 d . . . . . N016 N -0.1335(4) -0.1883(6) 0.00552(18) 0.0720(14) Uani 1 1 d . . . . . C017 C -0.2185(5) -0.5293(6) 0.1833(2) 0.0666(15) Uani 1 1 d . . . . . C018 C -0.3553(4) -0.6686(6) 0.1540(2) 0.0676(15) Uani 1 1 d . . . . . C019 C -0.2066(5) -0.0326(7) 0.0603(2) 0.0741(17) Uani 1 1 d . . . . . H01A H -0.269286 -0.042776 0.077127 0.089 Uiso 1 1 calc R U . . . H01B H -0.223479 0.016893 0.030932 0.089 Uiso 1 1 calc R U . . . C020 C -0.3145(4) -0.6649(6) 0.1095(2) 0.0638(14) Uani 1 1 d . . . . . C021 C -0.1459(5) 0.0751(7) 0.1383(2) 0.0745(17) Uani 1 1 d . . . . . H021 H -0.205826 0.045217 0.151399 0.089 Uiso 1 1 calc R U . . . C022 C -0.0749(6) 0.1478(7) 0.1665(2) 0.0766(18) Uani 1 1 d . . . . . H022 H -0.086807 0.167137 0.198275 0.092 Uiso 1 1 calc R U . . . C023 C -0.0909(4) -0.5127(6) 0.0585(2) 0.0714(17) Uani 1 1 d . . . . . H02A H -0.051809 -0.547503 0.032685 0.086 Uiso 1 1 calc R U . . . H02B H -0.048052 -0.518449 0.088127 0.086 Uiso 1 1 calc R U . . . C024 C -0.3062(5) -0.5965(7) 0.1920(2) 0.0685(15) Uani 1 1 d . . . . . C026 C 0.0310(6) 0.1635(7) 0.1001(2) 0.0794(18) Uani 1 1 d . . . . . H026 H 0.090790 0.193394 0.086873 0.095 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br01 0.1389(9) 0.1033(8) 0.0900(7) -0.0130(4) -0.0194(5) -0.0312(5) Cl02 0.0888(11) 0.0876(13) 0.0823(12) -0.0132(9) -0.0031(9) -0.0152(9) Cl03 0.1157(14) 0.0899(13) 0.0707(11) -0.0010(9) -0.0072(9) -0.0245(10) Cl04 0.0751(10) 0.1119(16) 0.0990(14) 0.0104(11) 0.0095(9) -0.0265(10) Cl05 0.1079(13) 0.0982(14) 0.0726(11) 0.0060(9) 0.0253(9) -0.0043(10) C006 0.076(3) 0.052(3) 0.061(3) 0.001(3) 0.006(3) 0.005(3) N007 0.069(3) 0.061(3) 0.058(3) 0.002(2) 0.001(2) -0.009(2) O008 0.089(3) 0.067(3) 0.067(3) -0.007(2) 0.021(2) -0.010(2) N009 0.074(3) 0.059(3) 0.066(3) 0.006(2) 0.004(2) -0.003(2) C010 0.059(3) 0.074(4) 0.055(3) -0.007(3) 0.012(2) -0.005(3) C011 0.071(3) 0.061(4) 0.059(3) 0.002(3) 0.007(3) -0.004(3) N012 0.074(3) 0.076(4) 0.067(3) -0.002(3) 0.010(2) -0.011(3) C013 0.100(5) 0.062(4) 0.064(4) 0.008(3) -0.001(3) -0.003(3) C014 0.083(4) 0.074(4) 0.062(3) 0.000(3) 0.009(3) -0.017(3) C015 0.075(4) 0.054(3) 0.062(3) 0.007(3) 0.002(3) 0.003(3) N016 0.082(3) 0.078(4) 0.056(3) 0.006(3) 0.010(2) -0.013(3) C017 0.074(3) 0.056(4) 0.068(4) 0.010(3) -0.004(3) -0.003(3) C018 0.063(3) 0.060(4) 0.080(4) 0.008(3) 0.004(3) -0.003(3) C019 0.080(4) 0.066(4) 0.076(4) 0.007(3) -0.003(3) 0.003(3) C020 0.066(3) 0.053(3) 0.072(4) 0.000(3) 0.003(3) -0.003(3) C021 0.090(4) 0.066(4) 0.069(4) 0.005(3) 0.016(3) 0.000(3) C022 0.114(5) 0.068(4) 0.048(3) 0.003(3) 0.009(3) 0.002(4) C023 0.070(3) 0.067(4) 0.080(4) -0.005(3) 0.030(3) 0.002(3) C024 0.072(3) 0.065(4) 0.068(4) 0.007(3) 0.007(3) 0.005(3) C026 0.092(4) 0.078(5) 0.068(4) -0.001(3) 0.005(3) -0.012(4) 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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O008 C006 C020 117.2(5) . . ? N009 C006 O008 119.0(5) . . ? N009 C006 C020 123.8(6) . . ? C011 N007 C019 128.6(5) . . ? N016 N007 C011 111.2(5) . . ? N016 N007 C019 120.3(5) . . ? C006 O008 C023 116.5(5) . . ? C006 N009 C017 118.3(5) . . ? C011 C010 N012 108.7(6) . . ? C011 C010 C023 131.5(6) . . ? N012 C010 C023 119.7(5) . . ? N007 C011 C010 105.3(5) . . ? N007 C011 H011 127.4 . . ? C010 C011 H011 127.4 . . ? N016 N012 C010 108.3(5) . . ? C022 C013 Br01 120.2(5) . . ? C022 C013 C026 120.8(7) . . ? C026 C013 Br01 119.0(5) . . ? C015 C014 H014 119.3 . . ? C015 C014 C026 121.4(6) . . ? C026 C014 H014 119.3 . . ? C014 C015 C019 120.0(6) . . ? C014 C015 C021 118.8(6) . . ? C021 C015 C019 121.2(6) . . ? N007 N016 N012 106.5(5) . . ? N009 C017 Cl03 115.6(5) . . ? N009 C017 C024 123.6(6) . . ? C024 C017 Cl03 120.8(5) . . ? C020 C018 Cl04 121.2(5) . . ? C020 C018 C024 118.9(5) . . ? C024 C018 Cl04 119.8(5) . . ? N007 C019 C015 112.0(5) . . ? N007 C019 H01A 109.2 . . ? N007 C019 H01B 109.2 . . ? C015 C019 H01A 109.2 . . ? C015 C019 H01B 109.2 . . ? H01A C019 H01B 107.9 . . ? C006 C020 Cl02 120.6(5) . . ? C018 C020 Cl02 121.9(5) . . ? C018 C020 C006 117.5(6) . . ? C015 C021 H021 119.6 . . ? C015 C021 C022 120.9(6) . . ? C022 C021 H021 119.6 . . ? C013 C022 C021 119.1(6) . . ? C013 C022 H022 120.4 . . ? C021 C022 H022 120.4 . . ? O008 C023 C010 110.3(5) . . ? O008 C023 H02A 109.6 . . ? O008 C023 H02B 109.6 . . ? C010 C023 H02A 109.6 . . ? C010 C023 H02B 109.6 . . ? H02A C023 H02B 108.1 . . ? C017 C024 Cl05 121.9(5) . . ? C017 C024 C018 117.9(6) . . ? C018 C024 Cl05 120.2(5) . . ? C013 C026 C014 119.0(7) . . ? C013 C026 H026 120.5 . . ? C014 C026 H026 120.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br01 C013 1.874(7) . ? Cl02 C020 1.692(6) . ? Cl03 C017 1.712(6) . ? Cl04 C018 1.703(6) . ? Cl05 C024 1.711(6) . ? C006 O008 1.335(7) . ? C006 N009 1.305(8) . ? C006 C020 1.388(8) . ? N007 C011 1.338(8) . ? N007 N016 1.319(7) . ? N007 C019 1.461(8) . ? O008 C023 1.455(7) . ? N009 C017 1.329(8) . ? C010 C011 1.340(8) . ? C010 N012 1.344(8) . ? C010 C023 1.491(9) . ? C011 H011 0.9300 . ? N012 N016 1.333(8) . ? C013 C022 1.368(10) . ? C013 C026 1.369(9) . ? C014 H014 0.9300 . ? C014 C015 1.364(8) . ? C014 C026 1.375(9) . ? C015 C019 1.510(9) . ? C015 C021 1.369(9) . ? C017 C024 1.359(9) . ? C018 C020 1.382(9) . ? C018 C024 1.402(9) . ? C019 H01A 0.9700 . ? C019 H01B 0.9700 . ? C021 H021 0.9300 . ? C021 C022 1.380(10) . ? C022 H022 0.9300 . ? C023 H02A 0.9700 . ? C023 H02B 0.9700 . ? C026 H026 0.9300 . ? 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 Br01 C013 C022 C021 179.2(5) . . . . ? Br01 C013 C026 C014 -179.1(5) . . . . ? Cl03 C017 C024 Cl05 1.5(8) . . . . ? Cl03 C017 C024 C018 -179.7(5) . . . . ? Cl04 C018 C020 Cl02 3.2(8) . . . . ? Cl04 C018 C020 C006 -177.0(5) . . . . ? Cl04 C018 C024 Cl05 -3.8(8) . . . . ? Cl04 C018 C024 C017 177.5(5) . . . . ? C006 O008 C023 C010 -83.5(7) . . . . ? C006 N009 C017 Cl03 179.8(4) . . . . ? C006 N009 C017 C024 -1.2(9) . . . . ? O008 C006 N009 C017 -178.7(5) . . . . ? O008 C006 C020 Cl02 -2.1(8) . . . . ? O008 C006 C020 C018 178.1(5) . . . . ? N009 C006 O008 C023 -2.2(8) . . . . ? N009 C006 C020 Cl02 177.4(5) . . . . ? N009 C006 C020 C018 -2.4(9) . . . . ? N009 C017 C024 Cl05 -177.4(5) . . . . ? N009 C017 C024 C018 1.3(9) . . . . ? C010 N012 N016 N007 -0.6(6) . . . . ? C011 N007 N016 N012 0.6(6) . . . . ? C011 N007 C019 C015 76.7(8) . . . . ? C011 C010 N012 N016 0.4(7) . . . . ? C011 C010 C023 O008 69.4(9) . . . . ? N012 C010 C011 N007 0.0(7) . . . . ? N012 C010 C023 O008 -110.6(6) . . . . ? C014 C015 C019 N007 68.7(8) . . . . ? C014 C015 C021 C022 0.0(10) . . . . ? C015 C014 C026 C013 0.1(11) . . . . ? C015 C021 C022 C013 -0.3(10) . . . . ? N016 N007 C011 C010 -0.4(7) . . . . ? N016 N007 C019 C015 -102.2(6) . . . . ? C019 N007 C011 C010 -179.4(5) . . . . ? C019 N007 N016 N012 179.7(5) . . . . ? C019 C015 C021 C022 -179.9(6) . . . . ? C020 C006 O008 C023 177.3(5) . . . . ? C020 C006 N009 C017 1.8(9) . . . . ? C020 C018 C024 Cl05 176.8(5) . . . . ? C020 C018 C024 C017 -1.9(9) . . . . ? C021 C015 C019 N007 -111.4(7) . . . . ? C022 C013 C026 C014 -0.4(11) . . . . ? C023 C010 C011 N007 -180.0(6) . . . . ? C023 C010 N012 N016 -179.6(5) . . . . ? C024 C018 C020 Cl02 -177.4(5) . . . . ? C024 C018 C020 C006 2.4(9) . . . . ? C026 C013 C022 C021 0.5(11) . . . . ? C026 C014 C015 C019 180.0(6) . . . . ? C026 C014 C015 C021 0.1(10) . . . . ?