#------------------------------------------------------------------------------ #$Date: 2020-10-07 00:30:22 +0300 (Wed, 07 Oct 2020) $ #$Revision: 258180 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557471.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_1557471 loop_ _publ_author_name G\'omez-Paz, Carballo, Lago, V\'azquez-L\'opez, _publ_section_title ; Metallosupramolecular Compounds Based on Copper(II/I) Chloride and Two Bis-Tetrazole Organosulfur Ligands ; _journal_issue 1 _journal_name_full Chemistry _journal_page_first 33 _journal_page_last 49 _journal_paper_doi 10.3390/chemistry2010005 _journal_volume 2 _journal_year 2020 _chemical_formula_moiety 'C10 H20 Cl6 Cu3 N16 O2 S4' _chemical_formula_sum 'C10 H20 Cl6 Cu3 N16 O2 S4' _chemical_formula_weight 927.98 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2019-10-09 _audit_creation_method ; Olex2 1.3 (compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938) ; _cell_angle_alpha 90 _cell_angle_beta 99.657(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.6586(7) _cell_length_b 12.8635(14) _cell_length_c 17.4187(19) _cell_measurement_reflns_used 6931 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 28.34 _cell_measurement_theta_min 2.85 _cell_volume 1470.8(3) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL n/a (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.0 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker D8 Venture Photon 100 CMOS' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'Incoatec HeliosTM multilayer optics' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0523 _diffrn_reflns_av_unetI/netI 0.0472 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 18273 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.434 _diffrn_reflns_theta_min 2.372 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.024 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6425 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0766 before and 0.0567 after correction. The Ratio of minimum to maximum transmission is 0.8616. The \l/2 correction factor is Not present. ; _exptl_crystal_colour blue _exptl_crystal_colour_primary blue _exptl_crystal_density_diffrn 2.095 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 922 _exptl_crystal_size_max 0.126 _exptl_crystal_size_mid 0.023 _exptl_crystal_size_min 0.021 _refine_diff_density_max 1.018 _refine_diff_density_min -1.109 _refine_diff_density_rms 0.224 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.143 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 197 _refine_ls_number_reflns 3688 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.142 _refine_ls_R_factor_all 0.0677 _refine_ls_R_factor_gt 0.0494 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+6.0084P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1078 _refine_ls_wR_factor_ref 0.1130 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2997 _reflns_number_total 3688 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file structures.cif _cod_data_source_block 1 _cod_depositor_comments 'Adding full bibliography for 1557471--1557474.cif.' _cod_database_code 1557471 _shelx_shelxl_version_number 2017/1 _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 0.939 _shelx_estimated_absorpt_t_min 0.702 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances H1A-O1 0.85 with sigma of 0.02 H1B-O1 0.85 with sigma of 0.02 3.a Secondary CH2 refined with riding coordinates: C1(H1C,H1D) 3.b Idealised Me refined as rotating group: C12(H12A,H12B,H12C), C22(H22A,H22B,H22C) ; _shelx_res_file ; TITL 32016403_0m_a.res in P2(1)/n 32016403_0m.res created by SHELXL-2017/1 at 16:23:56 on 09-Oct-2019 CELL 0.71073 6.6586 12.8635 17.4187 90 99.657 90 ZERR 2 0.0007 0.0014 0.0019 0 0.003 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N S Cl Cu O UNIT 20 40 32 8 12 6 4 EQIV $1 -1+X,+Y,+Z EQIV $2 0.5-X,0.5+Y,0.5-Z EQIV $3 -0.5+X,1.5-Y,-0.5+Z EQIV $4 1-X,2-Y,1-Z EQIV $5 1.5-X,0.5+Y,0.5-Z DFIX 0.85 H1a O1 DFIX 0.85 H1b O1 L.S. 10 PLAN 1 SIZE 0.021 0.023 0.126 TEMP -173.15 HTAB C12 S2_$1 HTAB C12 N6_$2 HTAB C12 N7_$5 HTAB C12 Cl2_$3 HTAB C1 Cl3 HTAB O1 Cl3_$1 HTAB O1 Cl1_$1 HTAB O1 Cl2 CONF BIND Cu2 N3 BIND Cu2 N3_$4 BOND $H list 4 htab more -3 fmap 2 acta REM REM REM WGHT 0.044500 6.008400 FVAR 0.24612 CU1 6 0.823324 0.746536 0.538578 11.00000 0.00580 0.00610 = 0.00954 0.00062 0.00038 -0.00026 CU2 6 0.500000 1.000000 0.500000 10.50000 0.00898 0.00696 = 0.01548 0.00202 0.00081 -0.00075 CL2 5 0.566910 0.691888 0.601572 11.00000 0.00841 0.00693 = 0.01198 0.00011 0.00180 -0.00149 CL3 5 1.067341 0.731947 0.462157 11.00000 0.00849 0.01234 = 0.01151 0.00126 0.00313 -0.00020 CL1 5 0.801411 0.939416 0.569348 11.00000 0.01109 0.00677 = 0.01728 -0.00022 -0.00117 -0.00015 S1 4 0.498094 0.546296 0.400006 11.00000 0.00628 0.00619 = 0.01415 0.00044 0.00090 0.00040 S2 4 0.937013 0.498709 0.372588 11.00000 0.00747 0.00771 = 0.01481 0.00001 0.00295 -0.00121 O1 7 0.347392 0.909778 0.560272 11.00000 0.01247 0.01330 = 0.02008 0.00508 0.00307 -0.00144 N1 3 0.386121 0.730385 0.337128 11.00000 0.00778 0.00752 = 0.00927 0.00191 0.00208 0.00151 N8 3 0.963853 0.283752 0.364405 11.00000 0.00704 0.00803 = 0.01005 0.00047 0.00228 -0.00109 N5 3 0.755131 0.351318 0.268955 11.00000 0.00746 0.01070 = 0.01108 -0.00040 0.00226 0.00357 N7 3 0.883204 0.208104 0.314731 11.00000 0.00990 0.01062 = 0.00815 -0.00112 0.00036 -0.00097 N2 3 0.405836 0.833650 0.347607 11.00000 0.01204 0.00843 = 0.01401 0.00065 0.00271 -0.00028 N4 3 0.610885 0.754276 0.439841 11.00000 0.00674 0.00635 = 0.01512 0.00154 0.00366 -0.00013 N6 3 0.757111 0.247085 0.257238 11.00000 0.01019 0.00994 = 0.01144 -0.00281 0.00270 0.00101 N3 3 0.542785 0.847896 0.409301 11.00000 0.01441 0.00985 = 0.01266 0.00194 0.00147 0.00044 C21 1 0.881711 0.373571 0.335479 11.00000 0.00551 0.01383 = 0.00679 -0.00033 0.00238 0.00065 C11 1 0.512229 0.681362 0.394277 11.00000 0.00416 0.01324 = 0.01064 0.00262 0.00239 0.00259 C12 1 0.235568 0.686357 0.274803 11.00000 0.00856 0.01531 = 0.01245 0.00068 -0.00204 0.00080 AFIX 137 H12A 2 0.112240 0.667842 0.295502 11.00000 -1.50000 H12B 2 0.291959 0.624007 0.254055 11.00000 -1.50000 H12C 2 0.201626 0.737720 0.233092 11.00000 -1.50000 AFIX 0 C1 1 0.755377 0.508435 0.440096 11.00000 0.00862 0.01278 = 0.00858 -0.00003 0.00065 0.00175 AFIX 23 H1C 2 0.749751 0.440071 0.465754 11.00000 -1.20000 H1D 2 0.809605 0.559158 0.481117 11.00000 -1.20000 AFIX 0 C22 1 0.625605 0.419791 0.214153 11.00000 0.01603 0.01902 = 0.01114 0.00096 -0.00101 0.00742 AFIX 137 H22A 2 0.599775 0.387229 0.162573 11.00000 -1.50000 H22B 2 0.694616 0.486543 0.210898 11.00000 -1.50000 H22C 2 0.495950 0.431317 0.232400 11.00000 -1.50000 AFIX 0 H1A 2 0.221574 0.911944 0.544044 11.00000 0.03867 H1B 2 0.398856 0.852065 0.577050 11.00000 0.09233 HKLF 4 REM 32016403_0m_a.res in P2(1)/n REM R1 = 0.0494 for 2997 Fo > 4sig(Fo) and 0.0677 for all 3688 data REM 197 parameters refined using 2 restraints END WGHT 0.0445 6.0084 REM Instructions for potential hydrogen bonds HTAB C12 S2_$1 HTAB C12 N6_$2 HTAB C12 Cl2_$3 EQIV $7 -x+1, -y+1, -z+1 HTAB C1 Cl2_$7 EQIV $6 -x+2, -y+1, -z+1 HTAB C1 Cl3_$6 HTAB C1 Cl3 HTAB C1 S2_$6 HTAB O1 Cl3_$1 HTAB O1 Cl1_$1 HTAB O1 Cl2 REM Highest difference peak 1.018, deepest hole -1.109, 1-sigma level 0.224 Q1 1 0.8568 0.7413 0.5949 11.00000 0.05 1.02 ; _shelx_res_checksum 44274 _shelx_hkl_file ; -1 0 0 1.50 1.10 -1 0 0 1.30 1.10 1 0 0 -0.70 1.10 -1 0 0 1.10 1.40 1 0 0 0.40 1.30 1 0 0 0.60 1.10 -2 0 0 463.15 16.60 -2 0 0 462.55 16.90 2 0 0 456.15 16.60 2 0 0 472.55 16.90 -3 0 0 0.60 2.50 3 0 0 -1.70 2.40 3 0 0 0.50 3.00 -3 0 0 4.90 2.90 4 0 0 108.09 6.70 4 0 0 123.19 7.70 -4 0 0 122.89 7.00 -4 0 0 119.99 7.50 5 0 0 4.60 3.90 -5 0 0 2.30 4.40 -5 0 0 -0.20 4.30 5 0 0 -2.20 5.10 6 0 0 33.20 5.70 -6 0 0 34.70 6.70 -6 0 0 39.80 6.60 7 0 0 2.50 6.70 -7 0 0 1.20 7.70 -8 0 0 50.59 10.60 8 0 0 48.30 8.90 -1 -1 0 129.79 5.40 -1 -1 0 130.49 5.40 1 -1 0 134.19 5.30 1 -1 0 143.09 5.40 -1 1 0 138.59 5.40 1 1 0 125.19 5.50 -1 1 0 139.49 5.30 1 1 0 131.99 5.30 2 -1 0 4.40 2.20 2 -1 0 2.10 2.40 -2 -1 0 2.80 2.10 -2 -1 0 5.20 2.40 2 1 0 2.90 2.20 -2 1 0 3.60 2.50 -2 1 0 2.70 2.00 2 1 0 5.30 2.30 3 -1 0 73.19 5.80 -3 -1 0 77.59 5.60 -3 -1 0 68.29 5.30 3 -1 0 70.79 5.00 3 1 0 72.79 5.50 -3 1 0 57.89 5.90 -3 1 0 70.69 5.50 4 -1 0 1873.21 68.09 -4 -1 0 1970.00 68.39 4 -1 0 2017.00 68.59 -4 -1 0 1929.51 68.49 -4 1 0 2006.60 68.19 4 1 0 1972.30 68.59 -4 1 0 1952.70 68.49 4 1 0 1873.81 68.19 5 -1 0 70.49 6.90 -5 -1 0 67.29 8.10 -5 -1 0 62.49 7.20 -5 -1 0 77.29 7.80 5 -1 0 87.09 7.10 -5 1 0 71.19 7.80 -5 1 0 78.09 7.80 5 1 0 73.79 6.90 6 -1 0 17.00 5.70 -6 -1 0 21.50 6.50 -6 1 0 21.40 6.40 -6 1 0 19.30 6.70 -7 -1 0 13.90 7.90 -7 -1 0 5.50 11.90 -7 -1 0 4.80 9.60 7 -1 0 -0.40 6.90 -7 1 0 9.60 7.60 8 -1 0 39.70 9.20 -8 -1 0 30.70 10.60 8 1 0 28.20 8.60 -8 1 0 36.60 10.60 0 -2 0 1199.48 43.10 0 -2 0 1224.08 43.20 0 -2 0 1339.77 43.30 0 2 0 1196.58 43.20 0 2 0 1276.17 43.30 1 -2 0 231.88 8.20 1 -2 0 217.78 8.30 -1 -2 0 218.38 8.10 -1 -2 0 214.78 8.50 -1 -2 0 209.58 8.20 1 2 0 212.98 8.10 1 2 0 207.18 8.50 -1 2 0 228.08 8.70 1 2 0 212.98 8.20 -1 2 0 221.58 8.20 -2 -2 0 236.68 9.80 2 -2 0 248.58 9.70 -2 -2 0 235.18 9.90 2 -2 0 260.97 9.80 2 2 0 229.38 10.00 -2 2 0 261.17 9.80 -2 2 0 249.18 9.70 2 2 0 251.27 9.70 3 -2 0 128.49 6.70 -3 -2 0 127.09 7.10 3 -2 0 138.39 7.30 3 2 0 115.69 6.80 3 2 0 133.89 7.00 -3 2 0 132.59 6.70 -3 2 0 129.59 7.00 -4 -2 0 633.84 24.40 4 -2 0 653.23 24.60 4 -2 0 646.34 24.10 -4 -2 0 655.63 24.60 4 2 0 635.04 24.30 -4 2 0 691.03 24.30 -4 2 0 662.33 24.40 4 2 0 659.33 24.40 5 -2 0 23.70 5.90 -5 -2 0 21.80 5.00 5 -2 0 17.20 4.60 -5 -2 0 13.60 5.40 -5 2 0 7.40 5.00 5 2 0 15.30 4.60 5 2 0 13.00 5.40 -6 -2 0 98.39 9.90 -6 -2 0 90.29 11.50 6 -2 0 102.69 9.20 -6 2 0 82.89 8.80 -6 2 0 109.59 9.90 7 -2 0 3.70 7.00 -7 -2 0 0.70 7.30 -7 -2 0 -2.80 10.30 -7 2 0 -4.60 7.70 8 -2 0 177.58 16.70 -8 -2 0 225.48 16.60 -8 2 0 173.98 16.90 0 -3 0 -1.20 1.60 0 -3 0 1.30 2.00 0 -3 0 -1.60 1.30 0 3 0 -0.60 1.70 0 3 0 2.00 2.10 -1 -3 0 154.58 6.00 1 -3 0 147.19 6.30 1 -3 0 165.68 7.00 -1 -3 0 139.49 6.60 -1 -3 0 144.29 6.20 1 3 0 129.59 6.70 1 3 0 140.59 6.00 -1 3 0 157.18 6.90 -1 3 0 146.89 6.20 -2 -3 0 184.68 8.50 2 -3 0 209.18 8.20 2 -3 0 193.38 8.10 -2 -3 0 178.58 8.40 2 3 0 178.08 7.90 2 3 0 189.58 7.90 2 3 0 186.58 8.40 -2 3 0 193.08 8.80 -2 3 0 200.38 8.10 3 -3 0 211.38 9.40 -3 -3 0 191.08 9.50 3 -3 0 209.98 9.00 -3 -3 0 197.88 9.10 3 3 0 176.28 9.20 -3 3 0 205.58 9.00 -3 3 0 210.18 9.00 3 3 0 202.98 9.00 3 3 0 185.68 8.80 -4 -3 0 423.06 17.20 4 -3 0 438.06 17.00 4 -3 0 447.96 17.50 -4 -3 0 438.06 17.70 4 3 0 424.36 17.10 -4 3 0 443.86 17.10 -4 3 0 444.16 17.10 4 3 0 408.86 17.10 -5 -3 0 19.60 6.00 5 -3 0 19.20 4.80 -5 -3 0 24.70 5.30 5 -3 0 19.60 6.20 5 3 0 20.20 5.70 -5 3 0 24.70 5.40 5 3 0 23.60 5.00 -5 3 0 18.10 5.40 -6 -3 0 34.70 6.70 6 -3 0 41.10 6.50 -6 -3 0 35.30 8.40 -6 3 0 32.10 6.90 7 -3 0 -0.60 7.50 -7 -3 0 12.10 9.50 -7 3 0 4.40 8.40 8 -3 0 41.20 10.10 -8 -3 0 56.09 10.60 8 3 0 44.90 12.20 -8 3 0 56.79 10.80 0 -4 0 4735.93 162.68 0 -4 0 4771.92 162.48 0 -4 0 4846.92 162.88 0 4 0 4511.95 162.68 -1 -4 0 103.49 5.70 -1 -4 0 102.79 5.20 1 -4 0 115.19 6.10 -1 -4 0 101.99 4.80 -1 -4 0 114.89 5.80 1 -4 0 110.19 5.50 1 4 0 101.09 5.00 1 4 0 93.79 5.80 -1 4 0 92.19 8.80 -1 4 0 110.29 5.20 -2 -4 0 156.78 7.30 2 -4 0 160.18 7.40 -2 -4 0 154.48 7.80 2 -4 0 166.08 7.50 -2 4 0 161.38 8.20 2 4 0 162.08 7.20 2 4 0 151.28 7.80 -2 4 0 159.38 7.30 2 4 0 144.19 7.00 3 -4 0 42.40 4.10 -3 -4 0 60.09 5.40 -3 -4 0 38.60 5.00 3 -4 0 57.99 6.00 3 4 0 55.19 5.10 -3 4 0 45.90 4.20 3 4 0 45.60 5.00 -3 4 0 45.50 4.20 3 4 0 39.70 4.80 4 -4 0 60.59 6.00 4 -4 0 71.19 6.50 -4 -4 0 65.99 6.60 -4 -4 0 70.19 6.80 4 4 0 65.19 6.60 4 4 0 74.79 7.00 -4 4 0 60.39 5.50 -4 4 0 72.59 6.60 4 4 0 68.09 6.80 5 -4 0 -1.60 4.70 5 -4 0 4.30 6.40 -5 -4 0 1.70 6.10 -5 -4 0 7.60 5.00 -5 4 0 0.20 5.60 5 4 0 -0.80 4.80 -5 4 0 -0.30 5.00 5 4 0 0.30 5.50 5 4 0 -1.80 5.10 6 -4 0 67.89 7.30 -6 -4 0 61.79 7.80 -6 -4 0 81.09 10.30 6 4 0 71.39 7.70 -6 4 0 71.09 7.70 6 4 0 74.89 8.30 7 -4 0 12.70 7.80 7 4 0 13.50 8.70 8 -4 0 74.89 11.20 -8 -4 0 76.19 11.70 -8 4 0 79.99 11.70 8 4 0 77.09 12.50 0 -5 0 6.10 2.10 0 -5 0 8.20 2.80 0 -5 0 -3.20 2.30 0 5 0 5.80 2.80 0 5 0 -3.20 2.40 -1 -5 0 194.58 9.40 1 -5 0 213.28 8.90 -1 -5 0 227.38 9.30 -1 -5 0 244.38 8.80 -1 -5 0 229.88 8.50 -1 5 0 213.08 9.40 1 5 0 212.48 8.50 -1 5 0 193.58 8.70 1 5 0 182.78 9.20 -2 -5 0 412.46 16.10 -2 -5 0 397.96 15.10 -2 -5 0 387.56 15.30 2 -5 0 422.76 15.80 2 -5 0 419.36 15.40 -2 5 0 398.36 15.40 2 5 0 389.86 15.90 -2 5 0 419.46 16.30 3 -5 0 115.09 7.60 -3 -5 0 115.29 8.20 -3 -5 0 140.69 7.40 3 -5 0 119.69 7.30 3 5 0 140.09 7.20 3 5 0 113.39 7.90 3 5 0 120.09 6.70 -3 5 0 113.99 7.40 -3 5 0 137.49 8.80 4 -5 0 820.72 31.20 -4 -5 0 848.42 31.80 4 -5 0 870.11 31.00 -4 -5 0 822.92 30.90 4 5 0 804.32 30.60 4 5 0 811.52 30.80 -4 5 0 867.81 30.90 4 5 0 842.22 31.30 -4 5 0 865.71 32.30 -4 5 0 847.62 31.00 5 -5 0 110.59 8.80 -5 -5 0 104.59 9.10 5 -5 0 88.59 9.00 -5 -5 0 100.59 9.40 5 5 0 97.99 10.00 5 5 0 103.99 9.00 -5 5 0 81.19 8.00 -5 5 0 117.09 9.30 5 5 0 98.19 9.30 -6 -5 0 65.39 7.90 6 -5 0 87.99 9.80 -6 5 0 78.19 8.50 6 5 0 80.89 10.10 6 5 0 87.19 8.40 -7 -5 0 24.80 8.40 7 5 0 18.00 8.80 -7 5 0 19.00 9.00 -8 -5 0 36.60 11.20 8 -5 0 20.80 10.60 -8 5 0 61.09 12.00 8 5 0 40.60 11.50 0 -6 0 201.08 8.90 0 -6 0 202.78 7.80 0 -6 0 171.98 8.40 0 6 0 194.58 8.90 0 6 0 158.98 9.10 -1 -6 0 -0.70 3.20 1 -6 0 5.10 2.70 1 6 0 5.70 3.30 -1 6 0 4.20 2.80 -2 -6 0 1116.99 37.70 2 -6 0 1046.80 36.80 2 -6 0 1061.69 37.00 -2 -6 0 1042.30 37.30 -2 -6 0 960.00 36.50 -2 -6 0 1012.50 36.80 -2 6 0 1032.60 37.50 2 6 0 1012.10 36.50 -2 6 0 1062.49 36.90 2 6 0 1001.10 37.30 -3 -6 0 26.20 4.10 3 -6 0 19.90 4.50 -3 -6 0 20.40 4.90 3 -6 0 20.60 3.90 3 6 0 21.90 4.70 -3 6 0 16.00 3.80 3 6 0 26.30 3.90 3 6 0 24.60 3.80 -3 6 0 21.30 5.00 -4 -6 0 405.56 17.10 -4 -6 0 386.56 15.70 4 -6 0 395.26 15.90 4 -6 0 366.16 16.30 4 6 0 356.36 15.10 4 6 0 376.96 16.20 -4 6 0 343.97 17.30 4 6 0 370.76 15.70 -4 6 0 359.46 16.00 -5 -6 0 -1.60 13.30 5 -6 0 9.30 5.70 -5 -6 0 22.00 5.60 5 6 0 16.20 6.00 5 6 0 20.90 5.70 -5 6 0 17.40 8.50 6 -6 0 201.88 12.80 -6 -6 0 187.98 12.60 6 6 0 187.58 13.10 6 6 0 196.68 13.20 -6 6 0 156.08 17.50 -7 -6 0 9.50 8.20 7 -6 0 3.00 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6.40 10.80 -2 0 -19 10.20 10.10 3 0 19 275.17 20.70 -3 0 -19 327.37 20.00 6 -1 -19 18.60 16.70 6 -1 -19 21.30 11.40 6 1 -19 -7.50 16.80 5 -1 -19 18.40 11.90 5 1 -19 15.20 9.60 5 1 -19 10.20 12.10 4 -1 -19 14.40 10.30 4 1 -19 -11.70 10.10 3 -1 -19 194.38 15.50 3 1 -19 144.29 15.30 -1 1 19 25.60 9.10 1 1 -19 21.40 9.30 0 1 19 13.60 8.60 0 1 -19 8.40 10.90 -1 -1 -19 11.30 9.20 1 -1 19 49.10 9.80 1 1 19 13.10 9.90 2 -1 19 85.29 11.60 -2 -1 -19 61.59 11.10 -2 1 -19 67.89 11.30 3 -1 19 22.80 13.20 -3 -1 -19 17.10 12.00 -3 1 -19 37.60 12.00 3 1 19 13.20 12.50 6 -2 -19 -15.70 11.60 6 2 -19 17.00 17.30 5 -2 -19 28.40 11.90 5 -2 -19 17.20 10.40 5 2 -19 64.19 15.70 5 2 -19 16.20 12.20 4 -2 -19 0.50 10.60 4 2 -19 23.00 10.80 3 -2 -19 115.69 11.70 3 2 -19 108.89 11.80 2 -2 -19 26.00 14.20 1 2 -19 192.68 15.20 -1 2 19 181.48 15.00 0 -2 -19 24.20 8.90 0 2 -19 13.90 9.60 0 2 19 13.90 9.30 -1 -2 -19 84.09 10.50 1 -2 19 55.59 10.40 1 2 19 80.09 11.10 -2 -2 -19 52.99 10.90 2 -2 19 59.89 11.70 -2 2 -19 77.39 11.10 2 2 19 58.89 11.50 3 -2 19 43.00 12.90 -3 2 -19 24.50 12.10 3 2 19 31.10 13.10 6 -3 -19 75.39 18.40 6 -3 -19 59.09 13.10 6 -3 -19 78.49 15.50 6 3 -19 48.20 18.40 -5 -3 19 54.59 11.70 5 -3 -19 69.09 11.30 5 -3 -19 67.09 12.70 5 3 -19 101.79 17.70 4 -3 -19 28.20 10.90 4 3 -19 14.60 11.00 3 -3 -19 268.37 17.60 3 3 -19 295.87 18.60 2 -3 -19 85.69 10.80 1 -3 -19 43.40 10.00 1 3 -19 51.69 10.60 0 -3 -19 92.79 10.60 0 3 19 83.69 10.90 0 3 -19 74.69 10.60 -1 -3 -19 13.50 9.00 1 3 19 5.50 10.10 -2 -3 -19 121.39 12.30 2 -3 19 114.39 12.50 2 3 19 128.79 13.50 -2 3 -19 115.49 12.20 -3 -3 -19 116.79 13.40 3 -3 19 141.39 15.10 3 3 19 103.79 14.60 -3 3 -19 105.89 13.60 5 -4 -19 8.40 12.30 -5 -4 19 18.60 11.70 5 -4 -19 5.10 10.80 5 4 -19 -19.00 15.40 4 -4 -19 10.20 9.70 -4 -4 19 11.80 10.00 4 -4 -19 26.20 11.00 4 4 -19 31.20 11.60 -3 -4 19 -8.30 8.70 3 -4 -19 -10.60 9.70 3 4 -19 -7.50 10.20 2 -4 -19 133.09 13.70 2 4 -19 95.49 14.70 1 -4 -19 14.20 9.00 1 4 -19 26.80 10.20 0 4 19 -13.70 9.70 0 4 -19 1.40 9.70 -1 -4 -19 517.55 24.00 1 4 19 517.55 24.90 2 -4 19 5.80 11.40 -2 -4 -19 -4.50 10.20 2 4 19 4.60 11.50 -2 4 -19 6.50 10.60 3 -4 19 77.79 14.90 -3 -4 -19 52.19 11.90 -3 4 -19 56.39 12.70 3 4 19 62.99 14.00 5 -5 -19 65.59 12.10 -5 -5 19 46.40 12.20 5 -5 -19 66.39 13.30 5 5 -19 52.49 17.90 -4 -5 19 12.20 10.70 4 -5 -19 -13.90 11.00 4 -5 -19 2.80 9.90 4 5 -19 -16.60 15.40 4 5 -19 -6.80 11.50 3 -5 -19 47.70 11.00 -3 -5 19 66.09 10.30 3 5 -19 53.29 11.70 2 -5 -19 18.90 9.50 -2 -5 19 11.10 9.10 2 5 -19 7.90 10.40 1 -5 -19 15.30 9.60 1 5 -19 -25.80 16.20 0 -5 -19 10.70 9.40 0 5 -19 -1.70 10.50 -1 -5 -19 -0.10 9.80 -1 5 -19 16.70 17.10 1 5 19 5.10 10.70 -2 -5 -19 16.50 10.80 -2 5 -19 33.80 11.60 2 5 19 21.40 12.20 3 -5 19 21.90 17.20 -3 -5 -19 4.50 11.50 -3 5 -19 8.00 12.00 3 5 19 6.60 13.60 -5 -6 19 62.69 13.70 5 -6 -19 59.19 12.90 5 -6 -19 51.89 13.80 5 6 -19 45.80 17.90 4 -6 -19 -4.90 10.30 4 -6 -19 8.70 11.40 -4 -6 19 -7.90 15.00 4 6 -19 -7.50 15.70 -3 -6 19 104.59 11.70 3 -6 -19 122.89 12.60 3 6 -19 114.29 13.40 -2 -6 19 67.19 10.70 2 -6 -19 66.29 10.70 2 6 -19 59.39 11.60 1 -6 -19 178.18 15.40 0 -6 -19 16.20 9.90 0 6 19 -5.30 10.80 0 6 -19 9.50 12.30 -1 -6 -19 -13.00 9.80 -1 6 -19 13.80 17.90 1 6 19 64.39 11.90 -2 -6 -19 71.99 12.00 2 6 19 66.09 13.30 -2 6 -19 55.39 12.50 4 -7 -19 -9.50 11.40 4 -7 -19 9.70 11.20 -4 -7 19 4.30 12.30 4 7 -19 25.20 16.40 -3 -7 19 69.39 12.40 3 -7 -19 80.69 12.00 3 7 -19 50.29 12.80 -2 -7 19 113.59 15.80 2 -7 -19 116.39 12.10 2 7 -19 133.49 13.50 1 -7 -19 17.50 9.90 1 7 -19 2.20 18.70 0 -7 -19 145.89 15.80 0 7 -19 159.78 21.20 0 7 19 178.88 17.60 -1 -7 -19 1.70 10.30 -1 7 -19 12.30 14.70 1 7 19 -5.50 11.90 -2 -7 -19 28.00 11.40 2 7 19 29.30 13.20 -2 7 -19 36.40 15.70 4 -8 -19 22.50 12.20 4 -8 -19 8.50 12.30 -4 -8 19 13.10 13.80 4 8 -19 44.90 18.10 3 -8 -19 4.20 10.70 -3 -8 19 9.60 12.40 3 -8 -19 9.80 11.40 3 8 -19 2.50 16.70 -2 -8 19 6.30 12.00 2 -8 -19 6.60 10.40 2 8 -19 8.80 12.30 2 8 -19 -5.10 16.00 1 -8 -19 149.29 15.80 1 8 -19 151.08 18.30 0 -8 -19 -1.10 10.40 0 8 19 15.50 12.30 -1 -8 -19 179.58 16.90 1 8 19 186.78 19.90 -1 8 -19 151.88 22.10 -3 -9 19 19.50 13.80 3 -9 -19 11.00 11.20 3 -9 -19 -3.00 11.90 3 9 -19 29.00 17.40 -2 -9 19 40.40 13.40 2 -9 -19 27.10 11.30 2 9 -19 37.20 12.60 2 9 -19 14.60 17.70 1 -9 -19 -18.60 10.20 1 9 -19 -20.80 12.20 0 -9 -19 126.39 13.60 1 10 -19 84.19 19.00 5 0 -20 -12.00 11.40 5 0 -20 2.70 12.50 4 0 -20 21.90 11.60 3 0 -20 -1.60 10.30 2 0 -20 500.75 24.00 1 0 -20 -6.30 9.10 0 0 -20 86.59 11.10 0 0 20 73.79 10.70 -1 0 -20 3.60 10.00 1 0 20 28.60 10.80 2 0 20 8.00 12.30 -2 0 -20 35.00 12.10 3 0 20 -3.40 13.70 -3 0 -20 2.30 12.70 5 -1 -20 22.20 11.00 5 -1 -20 10.00 13.20 5 1 -20 15.90 13.10 4 -1 -20 13.50 11.60 4 1 -20 -1.20 11.30 3 -1 -20 53.99 11.40 3 1 -20 64.79 11.60 2 -1 -20 58.69 10.90 2 1 -20 55.59 10.70 1 -1 -20 31.50 9.60 1 1 -20 13.40 9.70 0 -1 -20 73.29 11.00 0 1 20 91.49 11.20 0 1 -20 69.49 11.00 1 -1 20 39.50 11.10 -1 -1 -20 40.20 11.00 -1 1 -20 39.90 10.80 1 1 20 43.10 11.40 -2 1 -20 98.19 12.90 2 1 20 117.39 14.00 3 -1 20 -13.70 14.10 -3 -1 -20 33.30 13.40 -3 1 -20 21.10 13.00 3 1 20 23.70 14.70 5 -2 -20 4.60 11.00 5 -2 -20 3.70 12.80 5 2 -20 24.50 16.90 5 2 -20 -12.10 13.10 4 -2 -20 137.39 14.20 4 2 -20 142.99 17.30 3 -2 -20 -13.80 10.10 3 2 -20 -8.10 10.50 2 -2 -20 89.29 11.40 2 2 -20 86.59 11.90 1 -2 -20 78.79 10.80 1 2 -20 83.79 11.40 0 -2 -20 41.10 9.90 0 2 -20 21.60 10.10 0 2 20 31.00 10.50 1 -2 20 5.50 10.60 -1 -2 -20 11.20 10.50 -1 2 -20 4.80 10.20 -2 -2 -20 208.88 18.00 2 -2 20 233.58 18.50 2 2 20 214.58 18.80 -2 2 -20 175.38 17.40 -3 -2 -20 -6.00 12.80 3 -2 20 8.80 14.80 -3 2 -20 -29.30 12.80 3 2 20 15.70 14.60 -5 -3 20 2.70 11.80 5 -3 -20 19.30 11.90 5 -3 -20 23.60 13.20 5 3 -20 16.80 13.60 5 3 -20 32.90 18.00 4 -3 -20 8.40 11.50 4 3 -20 15.20 12.00 3 -3 -20 31.20 11.10 3 3 -20 16.40 11.60 2 -3 -20 128.69 14.60 2 3 -20 111.49 12.60 1 -3 -20 -1.30 9.60 1 3 -20 6.30 10.80 0 -3 -20 166.58 15.20 0 3 20 171.38 17.00 0 3 -20 168.88 15.60 -1 -3 -20 0.00 10.60 -1 3 -20 12.30 10.70 1 3 20 1.90 11.00 2 -3 20 87.19 13.40 -2 -3 -20 76.19 12.90 2 3 20 72.79 13.80 -2 3 -20 93.09 12.60 5 -4 -20 27.50 14.00 5 -4 -20 66.29 12.30 5 4 -20 59.29 19.00 -4 -4 20 -12.40 10.60 4 -4 -20 9.30 11.70 4 4 -20 -4.50 12.40 3 -4 -20 23.60 11.50 -3 -4 20 33.80 10.10 3 4 -20 34.60 12.00 2 -4 -20 53.89 10.90 2 4 -20 35.50 12.10 1 -4 -20 -0.80 9.90 1 4 -20 28.00 10.40 0 -4 -20 10.30 10.00 0 4 20 25.40 13.60 0 4 -20 21.80 10.70 -1 -4 -20 10.90 11.30 1 4 20 12.80 11.20 -1 4 -20 -1.50 10.70 -2 -4 -20 38.80 12.00 2 4 20 48.00 13.60 -2 4 -20 10.00 11.80 5 5 -20 8.50 18.30 -4 -5 20 45.90 12.50 4 -5 -20 64.19 11.90 4 -5 -20 53.29 12.90 4 5 -20 44.30 18.10 4 5 -20 37.20 13.50 3 -5 -20 23.70 11.40 -3 -5 20 2.00 10.40 3 5 -20 -1.30 12.40 -2 -5 20 13.30 9.50 2 -5 -20 7.30 10.30 2 5 -20 5.70 11.40 1 -5 -20 2.10 10.20 1 5 -20 -7.70 10.90 0 -5 -20 64.29 11.50 0 5 20 80.19 12.40 0 5 -20 69.29 12.50 -1 -5 -20 24.30 11.20 -1 5 -20 60.19 11.70 1 5 20 55.49 12.50 -2 -5 -20 16.50 12.20 2 5 20 23.00 13.70 -2 5 -20 22.10 12.50 4 -6 -20 33.90 11.90 -4 -6 20 20.80 12.50 4 -6 -20 10.80 12.40 4 6 -20 3.20 17.70 3 -6 -20 12.40 11.80 -3 -6 20 12.40 17.40 3 6 -20 29.70 12.70 2 -6 -20 40.10 11.10 -2 -6 20 31.20 11.10 2 6 -20 10.80 11.90 1 -6 -20 12.10 10.90 1 6 -20 29.10 12.10 0 -6 -20 -1.10 10.70 0 6 20 0.80 12.20 0 6 -20 25.60 12.10 -1 -6 -20 4.90 11.30 -1 6 -20 26.00 12.40 1 6 20 9.20 12.60 -2 -6 -20 98.59 14.10 4 7 -20 25.50 18.40 -3 -7 20 57.39 12.80 3 -7 -20 65.39 13.00 3 7 -20 64.29 18.40 3 7 -20 52.69 14.00 -2 -7 20 136.19 14.10 2 -7 -20 130.89 13.50 2 7 -20 145.09 14.90 1 -7 -20 11.10 10.90 1 7 -20 0.70 12.50 0 -7 -20 49.70 11.90 0 7 20 67.49 13.80 0 7 -20 58.09 13.10 -1 -7 -20 39.40 12.10 1 7 20 13.70 13.90 -1 7 -20 69.19 13.00 3 -8 -20 -1.50 11.00 3 -8 -20 6.90 12.80 -3 -8 20 -8.70 13.00 3 8 -20 -13.90 17.70 2 -8 -20 4.80 11.50 -2 -8 20 7.60 13.00 2 8 -20 -5.00 18.00 2 8 -20 19.70 13.10 1 -8 -20 -8.70 11.50 1 8 -20 2.30 13.20 0 -8 -20 9.90 11.60 0 8 -20 9.00 12.80 5 0 -21 179.08 17.70 5 0 -21 183.28 18.90 4 0 -21 4.50 12.30 3 0 -21 265.37 19.90 2 0 -21 3.20 11.00 1 0 -21 17.80 10.70 0 0 21 -1.90 11.10 0 0 -21 -3.50 10.70 1 0 21 316.57 19.80 -1 0 -21 293.17 19.50 2 0 21 16.70 13.80 -2 0 -21 1.80 12.80 5 -1 -21 53.59 14.90 5 -1 -21 58.39 12.50 5 1 -21 80.09 15.40 5 1 -21 51.49 12.00 4 -1 -21 18.30 13.00 4 1 -21 6.80 12.60 3 -1 -21 173.28 17.80 3 1 -21 138.99 14.40 2 -1 -21 15.00 11.10 2 1 -21 10.60 11.00 1 -1 -21 41.70 10.70 1 1 -21 3.20 11.00 0 -1 -21 -5.80 10.60 0 1 21 12.50 11.40 0 1 -21 25.60 11.00 1 -1 21 30.70 12.00 -1 -1 -21 7.50 11.50 -1 1 -21 14.00 11.70 1 1 21 -23.10 15.20 2 -1 21 35.80 13.90 -2 -1 -21 18.00 12.80 2 1 21 29.80 14.00 -2 1 -21 24.00 12.80 5 2 -21 87.99 20.30 4 -2 -21 59.29 13.90 4 2 -21 71.79 13.50 3 -2 -21 1.40 11.50 3 2 -21 11.80 12.10 2 -2 -21 14.20 10.90 2 2 -21 14.40 11.70 1 -2 -21 430.26 22.30 1 2 -21 414.66 22.80 0 -2 -21 -8.60 10.30 0 2 -21 8.70 11.20 0 2 21 3.00 12.00 1 -2 21 -17.00 11.80 -1 -2 -21 -3.00 11.30 -1 2 -21 3.50 11.70 1 2 21 -6.50 12.00 -2 -2 -21 27.70 13.20 2 -2 21 2.20 14.10 -2 2 -21 10.10 12.30 2 2 21 2.70 13.70 4 -3 -21 84.49 14.10 4 3 -21 85.59 14.50 3 -3 -21 5.70 11.80 3 3 -21 -3.60 12.60 2 -3 -21 140.49 16.30 2 3 -21 119.99 13.90 1 -3 -21 34.20 11.10 1 3 -21 25.70 11.80 0 -3 -21 34.50 11.30 0 3 -21 26.00 11.60 0 3 21 10.10 12.40 -1 -3 -21 55.29 12.50 -1 3 -21 89.79 13.00 1 3 21 72.59 13.40 -2 -3 -21 12.40 12.70 -2 3 -21 -2.10 12.60 2 3 21 21.80 14.10 4 -4 -21 19.30 13.30 4 4 -21 -5.00 13.40 3 -4 -21 153.48 15.10 3 4 -21 170.38 15.70 2 -4 -21 3.10 11.10 2 4 -21 -21.30 11.90 1 -4 -21 38.10 11.60 1 4 -21 82.69 12.80 0 -4 -21 79.39 12.20 0 4 -21 62.19 13.20 0 4 21 99.19 13.70 -1 -4 -21 94.99 13.60 1 4 21 114.09 14.20 -1 4 -21 74.39 13.10 4 -5 -21 -11.40 11.80 -4 -5 21 10.60 14.90 4 -5 -21 -2.10 13.20 4 5 -21 -24.50 18.60 4 5 -21 6.40 14.70 3 -5 -21 71.49 13.50 -3 -5 21 74.19 12.10 3 5 -21 79.09 14.20 -2 -5 21 -4.00 10.50 2 -5 -21 0.00 11.40 2 5 -21 14.70 13.10 1 -5 -21 1.80 11.70 1 5 -21 4.60 12.40 0 -5 -21 1.20 11.40 0 5 -21 18.30 12.50 0 5 21 38.50 13.20 -1 -5 -21 28.30 13.00 1 5 21 10.50 13.30 -1 5 -21 16.20 12.80 3 -6 -21 172.58 16.10 -3 -6 21 137.39 14.40 3 6 -21 147.89 16.10 2 -6 -21 6.00 11.90 2 6 -21 -9.10 13.20 1 -6 -21 398.16 22.40 1 6 -21 349.57 23.60 0 -6 -21 14.60 12.40 0 6 21 7.50 13.50 0 6 -21 7.60 12.90 -2 -7 21 252.57 20.20 2 -7 -21 213.28 19.70 2 7 -21 267.77 22.00 1 -7 -21 -12.90 12.30 1 7 -21 -21.00 13.70 4 0 -22 13.30 13.40 3 0 -22 16.40 13.50 2 0 -22 231.08 19.80 1 0 -22 -1.20 11.60 0 0 22 106.59 14.30 0 0 -22 93.19 13.70 1 0 22 -0.50 13.30 -1 0 -22 10.30 12.50 4 -1 -22 55.89 14.70 4 1 -22 33.00 14.20 3 -1 -22 32.80 13.40 3 1 -22 18.40 13.30 2 -1 -22 23.10 12.80 2 1 -22 43.20 12.70 1 -1 -22 29.80 11.70 1 1 -22 6.50 12.30 0 -1 22 -11.40 12.70 0 -1 -22 -2.00 11.90 0 1 -22 -1.60 12.00 0 1 22 -2.30 19.70 -1 -1 -22 31.00 12.80 -1 1 -22 17.00 13.00 1 1 22 26.70 13.50 4 -2 -22 10.80 14.70 4 2 -22 5.10 14.20 3 -2 -22 -10.70 12.50 3 2 -22 1.70 13.40 2 -2 -22 17.00 12.30 2 2 -22 20.30 12.90 1 -2 -22 -6.20 11.80 1 2 -22 -2.40 12.40 0 -2 -22 16.10 12.30 0 2 -22 39.30 12.40 0 2 22 20.40 13.50 -1 -2 -22 15.70 12.80 1 2 22 13.80 13.70 -1 2 -22 -5.20 12.60 3 -3 -22 -8.40 13.20 3 3 -22 -24.80 13.30 2 -3 -22 154.98 14.80 2 3 -22 130.59 15.30 1 -3 -22 4.30 11.80 1 3 -22 30.70 13.10 0 -3 -22 -24.40 11.80 0 3 22 14.70 13.80 0 3 -22 -1.50 12.50 -1 -3 -22 10.50 13.20 -1 3 -22 -20.80 12.70 3 -4 -22 -9.30 13.10 3 4 -22 5.50 13.90 2 -4 -22 123.19 14.60 2 4 -22 130.09 15.40 1 -4 -22 97.59 13.80 1 4 -22 101.09 14.80 0 -4 -22 113.09 14.50 0 4 22 89.19 15.60 0 4 -22 171.88 19.10 -2 -5 22 -2.20 11.80 2 -5 -22 -1.30 12.70 2 5 -22 -11.70 13.70 1 -5 -22 42.20 13.30 -1 -5 22 41.70 12.00 1 5 -22 48.40 14.20 2 0 -23 34.60 13.90 1 0 -23 355.86 23.20 2 -1 -23 23.40 14.20 2 1 -23 40.50 14.40 1 -1 -23 25.70 13.40 1 1 -23 30.10 14.10 2 -2 -23 -16.70 13.90 2 2 -23 -7.40 13.90 1 -2 -23 139.19 15.70 1 2 -23 181.38 17.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 78477 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 Cu1 Cu 0.82332(7) 0.74654(4) 0.53858(3) 0.00725(13) Uani 1 1 d . . . . . Cu2 Cu 0.500000 1.000000 0.500000 0.01062(18) Uani 1 2 d S . P . . Cl2 Cl 0.56691(15) 0.69189(8) 0.60157(6) 0.0091(2) Uani 1 1 d . . . . . Cl3 Cl 1.06734(15) 0.73195(8) 0.46216(6) 0.0106(2) Uani 1 1 d . . . . . Cl1 Cl 0.80141(16) 0.93942(8) 0.56935(7) 0.0121(2) Uani 1 1 d . . . . . S1 S 0.49809(15) 0.54630(8) 0.40001(6) 0.0090(2) Uani 1 1 d . . . . . S2 S 0.93701(15) 0.49871(8) 0.37259(7) 0.0099(2) Uani 1 1 d . . . . . O1 O 0.3474(5) 0.9098(3) 0.5603(2) 0.0152(7) Uani 1 1 d D . . . . N1 N 0.3861(5) 0.7304(3) 0.3371(2) 0.0081(7) Uani 1 1 d . . . . . N8 N 0.9639(5) 0.2838(3) 0.3644(2) 0.0083(7) Uani 1 1 d . . . . . N5 N 0.7551(5) 0.3513(3) 0.2690(2) 0.0097(7) Uani 1 1 d . . . . . N7 N 0.8832(5) 0.2081(3) 0.3147(2) 0.0097(7) Uani 1 1 d . . . . . N2 N 0.4058(6) 0.8337(3) 0.3476(2) 0.0114(8) Uani 1 1 d . . . . . N4 N 0.6109(5) 0.7543(3) 0.4398(2) 0.0092(7) Uani 1 1 d . . . . . N6 N 0.7571(5) 0.2471(3) 0.2572(2) 0.0104(7) Uani 1 1 d . . . . . N3 N 0.5428(6) 0.8479(3) 0.4093(2) 0.0124(8) Uani 1 1 d . . . . . C21 C 0.8817(6) 0.3736(3) 0.3355(2) 0.0086(8) Uani 1 1 d . . . . . C11 C 0.5122(6) 0.6814(3) 0.3943(3) 0.0092(8) Uani 1 1 d . . . . . C12 C 0.2356(7) 0.6864(4) 0.2748(3) 0.0125(9) Uani 1 1 d . . . . . H12A H 0.112240 0.667842 0.295502 0.019 Uiso 1 1 calc R U . . . H12B H 0.291959 0.624007 0.254055 0.019 Uiso 1 1 calc R U . . . H12C H 0.201626 0.737720 0.233092 0.019 Uiso 1 1 calc R U . . . C1 C 0.7554(6) 0.5084(3) 0.4401(3) 0.0101(8) Uani 1 1 d . . . . . H1C H 0.749751 0.440071 0.465754 0.012 Uiso 1 1 calc R U . . . H1D H 0.809605 0.559158 0.481117 0.012 Uiso 1 1 calc R U . . . C22 C 0.6256(7) 0.4198(4) 0.2142(3) 0.0158(10) Uani 1 1 d . . . . . H22A H 0.599775 0.387229 0.162573 0.024 Uiso 1 1 calc R U . . . H22B H 0.694616 0.486543 0.210898 0.024 Uiso 1 1 calc R U . . . H22C H 0.495950 0.431317 0.232400 0.024 Uiso 1 1 calc R U . . . H1A H 0.222(4) 0.912(5) 0.544(4) 0.039(19) Uiso 1 1 d D . . . . H1B H 0.399(14) 0.852(4) 0.577(5) 0.09(3) Uiso 1 1 d D . . . . 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 Cu1 0.0058(2) 0.0061(2) 0.0095(3) 0.0006(2) 0.00038(18) -0.00026(19) Cu2 0.0090(4) 0.0070(4) 0.0155(4) 0.0020(3) 0.0008(3) -0.0008(3) Cl2 0.0084(5) 0.0069(5) 0.0120(5) 0.0001(4) 0.0018(4) -0.0015(4) Cl3 0.0085(5) 0.0123(5) 0.0115(5) 0.0013(4) 0.0031(4) -0.0002(4) Cl1 0.0111(5) 0.0068(5) 0.0173(6) -0.0002(4) -0.0012(4) -0.0002(4) S1 0.0063(5) 0.0062(5) 0.0141(6) 0.0004(4) 0.0009(4) 0.0004(4) S2 0.0075(5) 0.0077(5) 0.0148(6) 0.0000(4) 0.0030(4) -0.0012(4) O1 0.0125(17) 0.0133(17) 0.0201(18) 0.0051(14) 0.0031(14) -0.0014(13) N1 0.0078(16) 0.0075(17) 0.0093(18) 0.0019(14) 0.0021(13) 0.0015(13) N8 0.0070(16) 0.0080(17) 0.0101(18) 0.0005(14) 0.0023(13) -0.0011(13) N5 0.0075(16) 0.0107(18) 0.0111(19) -0.0004(15) 0.0023(14) 0.0036(14) N7 0.0099(17) 0.0106(17) 0.0081(18) -0.0011(14) 0.0004(14) -0.0010(14) N2 0.0120(18) 0.0084(18) 0.014(2) 0.0007(15) 0.0027(15) -0.0003(14) N4 0.0067(16) 0.0064(16) 0.0151(19) 0.0015(15) 0.0037(14) -0.0001(14) N6 0.0102(17) 0.0099(17) 0.0114(19) -0.0028(15) 0.0027(14) 0.0010(14) N3 0.0144(19) 0.0099(18) 0.013(2) 0.0019(15) 0.0015(15) 0.0004(14) C21 0.0055(18) 0.014(2) 0.007(2) -0.0003(17) 0.0024(15) 0.0007(16) C11 0.0042(18) 0.013(2) 0.011(2) 0.0026(17) 0.0024(15) 0.0026(15) C12 0.009(2) 0.015(2) 0.012(2) 0.0007(18) -0.0020(16) 0.0008(17) C1 0.0086(19) 0.013(2) 0.009(2) 0.0000(17) 0.0007(15) 0.0017(16) C22 0.016(2) 0.019(2) 0.011(2) 0.0010(19) -0.0010(18) 0.0074(18) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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' Cu Cu 0.3201 1.2651 '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 Cl2 Cu1 Cl1 97.16(4) . . ? Cl3 Cu1 Cl2 156.72(4) . . ? Cl3 Cu1 Cl1 105.98(4) . . ? N8 Cu1 Cl2 90.83(11) 3_766 . ? N8 Cu1 Cl3 90.22(11) 3_766 . ? N8 Cu1 Cl1 93.88(11) 3_766 . ? N4 Cu1 Cl2 87.23(11) . . ? N4 Cu1 Cl3 88.45(11) . . ? N4 Cu1 Cl1 94.23(11) . . ? N4 Cu1 N8 171.83(15) . 3_766 ? Cl1 Cu2 Cl1 180.00(5) 3_676 . ? Cl1 Cu2 N3 83.54(9) 3_676 3_676 ? Cl1 Cu2 N3 96.46(9) . 3_676 ? Cl1 Cu2 N3 96.46(9) 3_676 . ? Cl1 Cu2 N3 83.54(9) . . ? O1 Cu2 Cl1 90.18(10) . . ? O1 Cu2 Cl1 90.18(10) 3_676 3_676 ? O1 Cu2 Cl1 89.82(10) 3_676 . ? O1 Cu2 Cl1 89.82(10) . 3_676 ? O1 Cu2 O1 180.0 . 3_676 ? O1 Cu2 N3 89.96(14) . . ? O1 Cu2 N3 89.97(13) 3_676 3_676 ? O1 Cu2 N3 90.03(13) 3_676 . ? O1 Cu2 N3 90.04(13) . 3_676 ? N3 Cu2 N3 180.0 3_676 . ? Cu2 Cl1 Cu1 107.19(4) . . ? C11 S1 C1 103.5(2) . . ? C21 S2 C1 100.3(2) . . ? Cu2 O1 H1A 112(5) . . ? Cu2 O1 H1B 119(7) . . ? H1A O1 H1B 118(8) . . ? N2 N1 C11 109.1(4) . . ? N2 N1 C12 121.5(3) . . ? C11 N1 C12 129.2(4) . . ? N7 N8 Cu1 122.4(3) . 3_766 ? C21 N8 Cu1 130.9(3) . 3_766 ? C21 N8 N7 106.7(3) . . ? N6 N5 C22 121.0(4) . . ? C21 N5 N6 108.6(3) . . ? C21 N5 C22 130.4(4) . . ? N6 N7 N8 110.6(3) . . ? N3 N2 N1 106.9(3) . . ? N3 N4 Cu1 120.7(3) . . ? C11 N4 Cu1 132.3(3) . . ? C11 N4 N3 107.0(3) . . ? N7 N6 N5 106.7(3) . . ? N2 N3 Cu2 118.8(3) . . ? N2 N3 N4 109.8(3) . . ? N4 N3 Cu2 119.9(3) . . ? N8 C21 S2 127.4(3) . . ? N8 C21 N5 107.3(4) . . ? N5 C21 S2 125.2(3) . . ? N1 C11 S1 118.4(3) . . ? N4 C11 S1 134.0(3) . . ? N4 C11 N1 107.2(4) . . ? N1 C12 H12A 109.5 . . ? N1 C12 H12B 109.5 . . ? N1 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? S1 C1 S2 117.2(2) . . ? S1 C1 H1C 108.0 . . ? S1 C1 H1D 108.0 . . ? S2 C1 H1C 108.0 . . ? S2 C1 H1D 108.0 . . ? H1C C1 H1D 107.2 . . ? N5 C22 H22A 109.5 . . ? N5 C22 H22B 109.5 . . ? N5 C22 H22C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? 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 Cu1 Cl2 2.2895(11) . ? Cu1 Cl3 2.2744(12) . ? Cu1 Cl1 2.5477(12) . ? Cu1 N8 2.052(4) 3_766 ? Cu1 N4 2.038(4) . ? Cu2 Cl1 2.2980(10) 3_676 ? Cu2 Cl1 2.2981(10) . ? Cu2 O1 1.959(3) . ? Cu2 O1 1.960(3) 3_676 ? Cu2 N3 2.561(4) 3_676 ? Cu2 N3 2.561(4) . ? S1 C11 1.744(4) . ? S1 C1 1.805(4) . ? S2 C21 1.751(4) . ? S2 C1 1.827(4) . ? O1 H1A 0.84(2) . ? O1 H1B 0.85(2) . ? N1 N2 1.344(5) . ? N1 C11 1.347(5) . ? N1 C12 1.463(5) . ? N8 N7 1.352(5) . ? N8 C21 1.340(6) . ? N5 N6 1.357(5) . ? N5 C21 1.344(5) . ? N5 C22 1.468(6) . ? N7 N6 1.295(5) . ? N2 N3 1.300(5) . ? N4 N3 1.363(5) . ? N4 C11 1.329(6) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C1 H1C 0.9900 . ? C1 H1D 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C12 H12A S2 0.98 2.90 3.717(5) 141.2 1_455 yes C12 H12A N6 0.98 2.68 3.327(6) 124.0 2 yes C12 H12B N7 0.98 2.86 3.207(6) 102.0 2_655 yes C12 H12C Cl2 0.98 2.49 3.418(5) 158.6 4_575 yes C1 H1D Cl3 0.99 2.86 3.530(5) 125.6 . yes O1 H1A Cl3 0.84(2) 2.82(6) 3.250(4) 114(5) 1_455 yes O1 H1A Cl1 0.84(2) 2.93(4) 3.685(3) 152(6) 1_455 yes O1 H1B Cl2 0.85(2) 2.35(3) 3.187(4) 169(9) . yes 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 Cu1 N8 N7 N6 -178.3(3) 3_766 . . . ? Cu1 N8 C21 S2 1.3(6) 3_766 . . . ? Cu1 N8 C21 N5 177.7(3) 3_766 . . . ? Cu1 N4 N3 Cu2 -35.8(4) . . . . ? Cu1 N4 N3 N2 -178.8(3) . . . . ? Cu1 N4 C11 S1 6.4(7) . . . . ? Cu1 N4 C11 N1 179.1(3) . . . . ? N1 N2 N3 Cu2 -144.3(3) . . . . ? N1 N2 N3 N4 -0.8(5) . . . . ? N8 N7 N6 N5 0.3(5) . . . . ? N7 N8 C21 S2 -177.0(3) . . . . ? N7 N8 C21 N5 -0.6(4) . . . . ? N2 N1 C11 S1 173.7(3) . . . . ? N2 N1 C11 N4 -0.4(5) . . . . ? N6 N5 C21 S2 177.3(3) . . . . ? N6 N5 C21 N8 0.8(5) . . . . ? N3 N4 C11 S1 -172.8(4) . . . . ? N3 N4 C11 N1 -0.1(5) . . . . ? C21 S2 C1 S1 -83.2(3) . . . . ? C21 N8 N7 N6 0.1(5) . . . . ? C21 N5 N6 N7 -0.7(4) . . . . ? C11 S1 C1 S2 -81.8(3) . . . . ? C11 N1 N2 N3 0.7(5) . . . . ? C11 N4 N3 Cu2 143.6(3) . . . . ? C11 N4 N3 N2 0.6(5) . . . . ? C12 N1 N2 N3 176.7(4) . . . . ? C12 N1 C11 S1 -1.9(6) . . . . ? C12 N1 C11 N4 -175.9(4) . . . . ? C1 S1 C11 N1 149.2(3) . . . . ? C1 S1 C11 N4 -38.7(5) . . . . ? C1 S2 C21 N8 -88.6(4) . . . . ? C1 S2 C21 N5 95.6(4) . . . . ? C22 N5 N6 N7 -179.6(4) . . . . ? C22 N5 C21 S2 -4.0(7) . . . . ? C22 N5 C21 N8 179.5(4) . . . . ?