#------------------------------------------------------------------------------ #$Date: 2026-03-26 01:51:31 +0000 (Thu, 26 Mar 2026) $ #$Revision: 305181 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064350.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_7064350 loop_ _publ_author_name 'Rayasingh, Amlan Ranjan' 'Manivannan, Vadivelu' _publ_section_title ; Synthesis, Structure, Catalytic, and Bio Activity of Some Metal Complexes and Coordination Polymer Featuring Imidazo[1,5-a]pyridine and Chromen[4,3-b]pyrrole-4-one ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D6NJ00431H _journal_year 2026 _chemical_formula_moiety 'C36 H24 Br2 Cl Cu N6, Cl, 5[H2O]' _chemical_formula_sum 'C36 H34 Br2 Cl2 Cu N6 O5' _chemical_formula_weight 924.95 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2025-12-10 _audit_creation_method ; Olex2 1.5 (compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248) ; _audit_update_record ; 2026-01-26 deposited with the CCDC. 2026-03-24 downloaded from the CCDC. ; _cell_angle_alpha 69.906(2) _cell_angle_beta 76.732(2) _cell_angle_gamma 85.853(2) _cell_formula_units_Z 2 _cell_length_a 11.0740(9) _cell_length_b 12.8377(10) _cell_length_c 14.4872(12) _cell_measurement_reflns_used 1944 _cell_measurement_temperature 297.00 _cell_measurement_theta_max 21.95 _cell_measurement_theta_min 2.71 _cell_volume 1882.5(3) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/1 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 297.00 _diffrn_detector_area_resol_mean 7.9 _diffrn_measured_fraction_theta_full 0.983 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measurement_device_type CMOS-PHOTONII-7 _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0467 _diffrn_reflns_av_unetI/netI 0.0312 _diffrn_reflns_Laue_measured_fraction_full 0.983 _diffrn_reflns_Laue_measured_fraction_max 0.983 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 45593 _diffrn_reflns_point_group_measured_fraction_full 0.983 _diffrn_reflns_point_group_measured_fraction_max 0.983 _diffrn_reflns_theta_full 24.998 _diffrn_reflns_theta_max 24.998 _diffrn_reflns_theta_min 1.860 _diffrn_source 'X-ray Tube' _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.895 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.5254 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1327 before and 0.0627 after correction. The Ratio of minimum to maximum transmission is 0.7048. The \l/2 correction factor is Not present. ; _exptl_crystal_colour blue _exptl_crystal_colour_primary blue _exptl_crystal_density_diffrn 1.632 _exptl_crystal_description plate _exptl_crystal_F_000 930 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.331 _refine_diff_density_min -0.911 _refine_diff_density_rms 0.122 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.148 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 497 _refine_ls_number_reflns 6522 _refine_ls_number_restraints 501 _refine_ls_restrained_S_all 1.109 _refine_ls_R_factor_all 0.1244 _refine_ls_R_factor_gt 0.0877 _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^)+(0.1763P)^2^+3.1486P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2407 _refine_ls_wR_factor_ref 0.3112 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4266 _reflns_number_total 6522 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00431h2.cif _cod_data_source_block 1d _cod_database_code 7064350 _shelx_shelxl_version_number 2019/1 _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 0.893 _shelx_estimated_absorpt_t_min 0.671 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances C30-C32 \\sim C30A-C32A with sigma of 0.04 C29-C31 \\sim C29A-C31A with sigma of 0.04 C28-C32 \\sim C28A-C32A with sigma of 0.04 C28-C30 \\sim C28A-C30A with sigma of 0.04 C27-C31 \\sim C27A-C31A with sigma of 0.04 C27-C29 \\sim C27A-C29A with sigma of 0.04 C24-C32 \\sim C24-C32A with sigma of 0.04 C24-C28 \\sim C24-C28A with sigma of 0.04 Br2-C31 \\sim Br2A-C31A with sigma of 0.04 Br2-C27 \\sim Br2A-C27A with sigma of 0.04 C31-C32 \\sim C31A-C32A with sigma of 0.02 C30-C31 \\sim C30A-C31A with sigma of 0.02 C29-C30 \\sim C29A-C30A with sigma of 0.02 C28-C29 \\sim C28A-C29A with sigma of 0.02 C27-C32 \\sim C27A-C32A with sigma of 0.02 C27-C28 \\sim C27A-C28A with sigma of 0.02 C24-C27 \\sim C24-C27A with sigma of 0.02 Br2-C32 \\sim Br2A-C32A with sigma of 0.02 3. Restrained planarity C29A, C28A, C32A, C30A, C31A, C27A with sigma of 0.02 4. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A 5. Others Sof(Br2A)=Sof(C27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)= Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=1-FVAR(1) Sof(Br2)=Sof(C27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)= Sof(C31)=Sof(H31)=Sof(C32)=FVAR(1) Fixed Sof: Cl3(0.5) Cl2(0.5) 6.a Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 107_2CuCl_0m_a.res in P-1 107_2cucl_0m_a.res created by SHELXL-2019/1 at 13:03:15 on 10-Dec-2025 REM Old TITL Integration of 107_2CuCl REM SHELXT solution in P-1: R1 0.218, Rweak 0.005, Alpha 0.058 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C35 Br2 Cl Cu N12 CELL 0.71073 11.074 12.8377 14.4872 69.906 76.732 85.853 ZERR 2 0.0009 0.001 0.0012 0.002 0.002 0.002 LATT 1 SFAC C H Br Cl Cu N O UNIT 72 68 4 4 2 12 10 SADI 0.04 C30 C32 C30A C32A SIMU SADI 0.04 C29 C31 C29A C31A SADI 0.04 C28 C32 C28A C32A SADI 0.04 C28 C30 C28A C30A SADI 0.04 C27 C31 C27A C31A SADI 0.04 C27 C29 C27A C29A SADI 0.04 C24 C32 C24 C32A SADI 0.04 C24 C28 C24 C28A SADI 0.04 Br2 C31 Br2A C31A SADI 0.04 Br2 C27 Br2A C27A SADI C31 C32 C31A C32A SADI C30 C31 C30A C31A SADI C29 C30 C29A C30A SADI C28 C29 C28A C29A SADI C27 C32 C27A C32A SADI C27 C28 C27A C28A SADI C24 C27 C24 C27A SADI Br2 C32 Br2A C32A FLAT 0.02 C29A C28A C32A C30A C31A C27A L.S. 10 PLAN 11 SIZE 0.15 0.1 0.04 TEMP 23.85 CONF BOND $H MORE -1 fmap 2 acta ABIN OMIT -3 50 OMIT -10 1 1 OMIT -10 2 1 OMIT -9 -5 2 OMIT -7 7 2 OMIT -6 -4 11 OMIT -6 0 8 OMIT -6 2 7 OMIT -6 7 8 OMIT -5 -4 7 OMIT -5 2 2 OMIT -5 2 8 OMIT -5 5 7 OMIT -5 10 4 OMIT -4 -6 6 OMIT -4 -3 2 OMIT -4 -1 5 OMIT -4 1 3 OMIT -3 1 2 OMIT -3 3 6 OMIT -3 5 13 OMIT -3 11 0 OMIT -2 -8 10 OMIT -2 -4 10 OMIT -2 -3 5 OMIT -2 -3 10 OMIT -2 -2 11 OMIT -2 0 2 OMIT -2 0 4 OMIT -2 0 10 OMIT -2 1 7 OMIT -2 2 2 OMIT -2 3 5 OMIT -2 4 0 OMIT -2 6 10 OMIT -2 8 1 OMIT -2 11 2 OMIT -2 11 9 OMIT -2 12 2 OMIT -1 -3 2 OMIT -1 -2 1 OMIT -1 -2 6 OMIT -1 -2 10 OMIT -1 0 2 OMIT -1 0 3 OMIT -1 1 2 OMIT -1 3 4 OMIT -1 4 0 OMIT -1 11 1 OMIT -1 11 10 OMIT 0 -9 4 OMIT 0 -3 3 OMIT 0 -2 5 OMIT 0 -1 1 OMIT 0 -1 2 OMIT 0 0 1 OMIT 0 0 2 OMIT 0 1 12 OMIT 0 2 0 OMIT 0 2 6 OMIT 0 6 7 OMIT 0 7 6 OMIT 0 8 7 OMIT 0 10 0 OMIT 0 10 8 OMIT 0 12 5 OMIT 0 12 6 OMIT 1 -5 10 OMIT 1 -4 10 OMIT 1 -1 3 OMIT 1 -1 5 OMIT 1 0 1 OMIT 1 0 3 OMIT 1 1 3 OMIT 1 2 1 OMIT 1 2 5 OMIT 1 4 4 OMIT 1 4 11 OMIT 1 11 1 OMIT 1 12 3 OMIT 2 0 0 OMIT 2 1 1 OMIT 2 1 2 OMIT 2 2 1 OMIT 2 2 3 OMIT 2 2 8 OMIT 2 4 2 OMIT 2 4 3 OMIT 2 5 4 OMIT 2 7 0 OMIT 3 1 2 OMIT 3 3 15 OMIT 3 5 8 OMIT 3 10 6 OMIT 3 12 13 OMIT 4 -3 11 OMIT 4 -1 3 OMIT 4 2 0 OMIT 4 2 14 OMIT 4 6 2 OMIT 4 9 15 OMIT 5 -8 2 OMIT 5 -4 9 OMIT 5 0 12 OMIT 5 3 0 OMIT 5 8 14 OMIT 5 10 12 OMIT 7 -1 9 OMIT 8 8 5 OMIT 9 -3 7 OMIT 9 1 9 OMIT 10 -4 7 OMIT 10 4 14 OMIT 12 4 6 REM REM REM WGHT 0.176300 3.148600 FVAR 0.37176 0.93902 PART 1 BR1 3 0.418664 0.262064 0.989907 11.00000 0.10021 0.09051 = 0.09255 -0.03428 -0.03312 -0.01075 BR2 3 0.550692 0.581277 0.841133 21.00000 0.07698 0.10303 = 0.12482 -0.04949 -0.03879 0.01164 PART 0 CU1 5 0.240842 0.458445 0.722202 11.00000 0.06535 0.06393 = 0.06333 -0.02051 -0.01107 -0.01176 CL1 4 0.110479 0.469953 0.619217 11.00000 0.08009 0.13516 = 0.06625 -0.01776 -0.01631 -0.03562 N3 6 0.580827 0.272582 0.736922 11.00000 0.05872 0.06670 = 0.06713 -0.02371 -0.01572 -0.00209 N2 6 0.408416 0.368835 0.724993 11.00000 0.06101 0.05550 = 0.06549 -0.01623 -0.00415 -0.00869 N1 6 0.357805 0.572747 0.617964 11.00000 0.07404 0.05859 = 0.05980 -0.01669 -0.01495 -0.00835 N4 6 0.136281 0.341349 0.836219 11.00000 0.05650 0.06479 = 0.06830 -0.02258 -0.01562 -0.00379 N5 6 0.226707 0.526387 0.838843 11.00000 0.06271 0.06126 = 0.06440 -0.02121 -0.01149 -0.00324 N6 6 0.237773 0.593177 0.956529 11.00000 0.06155 0.07016 = 0.07253 -0.03034 -0.02007 0.00453 PART 1 C1 1 0.388471 0.170314 0.842803 11.00000 0.06296 0.06991 = 0.07474 -0.01163 -0.01123 -0.00508 C2 1 0.357373 0.070824 0.815732 11.00000 0.07769 0.11665 = 0.03768 -0.02078 -0.00095 -0.04997 AFIX 43 H2 2 0.381335 0.070389 0.749993 11.00000 -1.20000 AFIX 0 C3 1 0.299627 -0.008576 0.883795 11.00000 0.12318 0.07778 = 0.10860 -0.04482 -0.04318 -0.01101 AFIX 43 H3 2 0.269883 -0.062369 0.864877 11.00000 -1.20000 AFIX 0 C4 1 0.275743 -0.023845 0.985482 11.00000 0.09290 0.07222 = 0.08889 -0.01263 -0.01981 -0.01638 AFIX 43 H4 2 0.238115 -0.088974 1.032435 11.00000 -1.20000 AFIX 0 C5 1 0.308054 0.058073 1.016838 11.00000 0.08933 0.08063 = 0.07066 -0.01453 -0.01930 -0.01604 AFIX 43 H5 2 0.290488 0.049497 1.084985 11.00000 -1.20000 AFIX 0 C6 1 0.366856 0.153218 0.946123 11.00000 0.06580 0.08379 = 0.07348 -0.02238 -0.02473 0.00290 PART 0 C7 1 0.454746 0.269215 0.769701 11.00000 0.06484 0.05781 = 0.06383 -0.01244 -0.00791 -0.00816 C8 1 0.616652 0.377562 0.671192 11.00000 0.06617 0.06691 = 0.05617 -0.02317 -0.01330 -0.01253 C9 1 0.508117 0.436236 0.664774 11.00000 0.06164 0.05558 = 0.05929 -0.02578 -0.01043 -0.00902 C10 1 0.661420 0.185739 0.761626 11.00000 0.06730 0.07300 = 0.08402 -0.01623 -0.01654 0.00319 AFIX 43 H10 2 0.632838 0.115750 0.805095 11.00000 -1.20000 AFIX 0 C11 1 0.785021 0.206127 0.719929 11.00000 0.07224 0.10978 = 0.07728 -0.04066 -0.02930 0.02226 AFIX 43 H11 2 0.842461 0.149930 0.735845 11.00000 -1.20000 AFIX 0 C12 1 0.825063 0.312506 0.652798 11.00000 0.06134 0.12371 = 0.07370 -0.03691 -0.00468 0.00025 AFIX 43 H12 2 0.909208 0.325123 0.624150 11.00000 -1.20000 AFIX 0 C13 1 0.745680 0.395751 0.629112 11.00000 0.06141 0.09591 = 0.06110 -0.02937 -0.00499 -0.01716 AFIX 43 H13 2 0.774766 0.465415 0.585208 11.00000 -1.20000 AFIX 0 C14 1 0.479218 0.546670 0.604948 11.00000 0.07572 0.06430 = 0.05224 -0.02352 -0.01195 -0.01590 C15 1 0.568042 0.626059 0.538547 11.00000 0.07952 0.06134 = 0.07509 -0.01508 -0.00463 -0.01892 AFIX 43 H15 2 0.652072 0.609178 0.530551 11.00000 -1.20000 AFIX 0 C16 1 0.529327 0.730027 0.484903 11.00000 0.12252 0.06306 = 0.07106 -0.01724 -0.00936 -0.02561 AFIX 43 H16 2 0.587240 0.783155 0.440213 11.00000 -1.20000 AFIX 0 C17 1 0.405193 0.753887 0.498220 11.00000 0.11267 0.05852 = 0.07682 -0.01558 -0.02568 -0.01071 AFIX 43 H17 2 0.377666 0.823612 0.464000 11.00000 -1.20000 AFIX 0 C18 1 0.323174 0.673247 0.562635 11.00000 0.09659 0.06660 = 0.07530 -0.02366 -0.02412 0.00138 AFIX 43 H18 2 0.238848 0.688307 0.568773 11.00000 -1.20000 AFIX 0 C19 1 0.115241 0.353398 0.928429 11.00000 0.04806 0.06633 = 0.07051 -0.01990 -0.01629 -0.00015 C20 1 0.054304 0.268793 1.013482 11.00000 0.06429 0.08924 = 0.07604 -0.02109 -0.01175 -0.01265 AFIX 43 H20 2 0.043387 0.275397 1.076823 11.00000 -1.20000 AFIX 0 C21 1 0.010960 0.177266 1.004676 11.00000 0.07461 0.08521 = 0.09739 -0.01237 -0.00893 -0.02307 AFIX 43 H21 2 -0.031289 0.121716 1.060884 11.00000 -1.20000 AFIX 0 C22 1 0.031651 0.168960 0.908806 11.00000 0.06918 0.07520 = 0.10536 -0.02209 -0.01585 -0.02284 AFIX 43 H22 2 0.002996 0.107631 0.899684 11.00000 -1.20000 AFIX 0 C23 1 0.094572 0.252208 0.828656 11.00000 0.05815 0.07342 = 0.09596 -0.03644 -0.01361 -0.00451 AFIX 43 H23 2 0.108681 0.245414 0.765178 11.00000 -1.20000 AFIX 0 C24 1 0.271901 0.610796 0.857312 11.00000 0.05668 0.05616 = 0.07869 -0.02652 -0.01852 0.00457 C25 1 0.170869 0.493045 1.005417 11.00000 0.05314 0.07929 = 0.05510 -0.02827 -0.01387 0.00743 C26 1 0.167378 0.455133 0.928030 11.00000 0.05280 0.07042 = 0.06930 -0.02226 -0.01154 0.00247 PART 1 C27 1 0.341804 0.706491 0.785315 21.00000 0.09000 0.05848 = 0.06944 -0.03203 -0.02076 0.00094 C28 1 0.284268 0.803254 0.732082 21.00000 0.13372 0.06513 = 0.07637 -0.03220 -0.02708 0.00080 AFIX 43 H28 2 0.198518 0.805303 0.739691 21.00000 -1.20000 AFIX 0 C29 1 0.356258 0.895625 0.668148 21.00000 0.16631 0.06605 = 0.08264 -0.02076 -0.02646 0.00199 AFIX 43 H29 2 0.318794 0.958994 0.632148 21.00000 -1.20000 AFIX 0 C30 1 0.482197 0.892836 0.658482 21.00000 0.15701 0.07788 = 0.09129 -0.03672 -0.01085 -0.03393 AFIX 43 H30 2 0.529220 0.954777 0.615075 21.00000 -1.20000 AFIX 0 C31 1 0.540848 0.802251 0.710401 21.00000 0.11007 0.08387 = 0.11661 -0.04220 -0.00735 -0.02902 AFIX 43 H31 2 0.626132 0.802613 0.705083 21.00000 -1.20000 AFIX 0 C32 1 0.468971 0.709206 0.771625 21.00000 0.08296 0.08087 = 0.08282 -0.03892 -0.01968 -0.00794 PART 0 C33 1 0.265217 0.658903 1.007603 11.00000 0.08904 0.08637 = 0.08314 -0.04513 -0.03162 0.00410 AFIX 43 H33 2 0.312270 0.723501 0.973987 11.00000 -1.20000 AFIX 0 C34 1 0.220562 0.625026 1.108628 11.00000 0.08874 0.11645 = 0.07914 -0.05703 -0.03246 0.02177 AFIX 43 H34 2 0.235945 0.668998 1.144087 11.00000 -1.20000 AFIX 0 C35 1 0.154843 0.530415 1.159956 11.00000 0.07789 0.13288 = 0.06614 -0.04064 -0.02321 0.00690 AFIX 43 H35 2 0.126348 0.511449 1.229271 11.00000 -1.20000 AFIX 0 C36 1 0.128678 0.460879 1.112399 11.00000 0.06616 0.09991 = 0.06748 -0.02949 -0.01168 0.00688 AFIX 43 H36 2 0.084858 0.394985 1.148897 11.00000 -1.20000 AFIX 0 PART 2 BR2A 3 0.187394 0.805398 0.738534 -21.00000 0.07814 0.08100 = 0.09686 -0.03616 -0.00670 0.01095 C27A 1 0.383214 0.668945 0.789127 -21.00000 0.08992 0.06100 = 0.07269 -0.04341 -0.01116 -0.00153 C28A 1 0.505149 0.657219 0.804304 -21.00000 0.09495 0.07037 = 0.08094 -0.03953 -0.01170 -0.01406 AFIX 43 H28A 2 0.527711 0.592263 0.850189 -21.00000 -1.20000 AFIX 0 C29A 1 0.592747 0.741945 0.751299 -21.00000 0.09829 0.07710 = 0.09601 -0.04134 -0.01687 -0.02838 AFIX 43 H29A 2 0.673077 0.733218 0.762002 -21.00000 -1.20000 AFIX 0 C30A 1 0.560396 0.837771 0.683638 -21.00000 0.11613 0.07981 = 0.09786 -0.03597 -0.00555 -0.02138 AFIX 43 H30A 2 0.619575 0.893569 0.648826 -21.00000 -1.20000 AFIX 0 C31A 1 0.443861 0.853485 0.666002 -21.00000 0.13267 0.07477 = 0.08742 -0.03645 -0.01495 -0.01601 AFIX 43 H31A 2 0.422532 0.918853 0.619885 -21.00000 -1.20000 AFIX 0 C32A 1 0.358079 0.768695 0.719154 -21.00000 0.11533 0.07052 = 0.07961 -0.03252 -0.01459 -0.00072 PART 0 CL3 4 0.021301 1.006190 0.756567 10.50000 0.15603 0.19402 = 0.13533 -0.04819 -0.03317 0.06288 CL2 4 -0.057195 0.821376 0.699853 10.50000 0.33253 0.14125 = 0.21550 0.01246 -0.17807 -0.09613 HKLF 4 REM 107_2CuCl_0m_a.res in P-1 REM wR2 = 0.3112, GooF = S = 1.148, Restrained GooF = 1.109 for all data REM R1 = 0.0877 for 4266 Fo > 4sig(Fo) and 0.1244 for all 6522 data REM 497 parameters refined using 501 restraints END WGHT 0.1763 3.1378 REM Highest difference peak 1.331, deepest hole -0.911, 1-sigma level 0.122 Q1 1 -0.1395 0.8800 0.7450 11.00000 0.05 0.84 Q2 1 0.3288 0.1821 1.0824 11.00000 0.05 0.67 Q3 1 0.9353 0.3384 0.5591 11.00000 0.05 0.63 Q4 1 0.1006 1.0755 0.6726 11.00000 0.05 0.61 Q5 1 0.3794 0.7785 0.5696 11.00000 0.05 0.60 Q6 1 -0.0375 0.9337 0.7482 11.00000 0.05 0.60 Q7 1 0.3965 0.0221 0.8254 11.00000 0.05 0.59 Q8 1 -0.0100 0.8424 0.6578 11.00000 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0.5992 0.0127 11 10 9 -0.0105 -0.0151 11 10 10 -0.2155 0.0359 11 10 11 0.0257 -0.0716 11 11 5 0.2412 0.0974 11 11 6 -0.0782 -0.0608 11 11 7 -0.3897 -0.0041 11 11 8 0.7322 0.0623 11 11 9 -0.6710 -0.0818 12 -7 0 0.1818 0.0040 12 -7 1 0.2237 -0.0006 12 -7 2 -0.5854 -0.0144 12 -7 3 0.3825 0.0221 12 -7 4 0.1813 -0.0028 12 -6 0 0.4110 0.0273 12 -6 1 -0.7362 -0.0030 12 -6 2 0.6660 0.0034 12 -6 3 -0.3690 -0.0194 12 -6 4 0.1479 0.0148 12 -6 5 -0.1873 0.0152 12 -6 6 0.4680 -0.0325 12 -5 0 0.3236 0.0180 12 -5 1 -0.1708 -0.0526 12 -5 2 0.0200 0.0615 12 -5 3 -0.2285 -0.0552 12 -5 4 0.5522 0.0439 12 -5 5 -0.5264 -0.0086 12 -5 6 0.2246 -0.0555 12 -5 7 -0.0969 0.1044 12 -4 0 -0.1526 -0.0300 12 -4 1 0.2857 0.0529 12 -4 2 -0.6837 -0.0388 12 -4 3 0.8734 0.0059 12 -4 4 -0.5710 0.0160 12 -4 5 0.0800 -0.0178 12 -4 6 0.1855 0.0123 12 -4 7 -0.1862 -0.0099 12 -4 8 0.1776 0.0024 12 -4 9 -0.2477 0.0154 12 -3 0 -0.6451 0.0093 12 -3 1 0.5840 -0.0224 12 -3 2 -0.5218 -0.0072 12 -3 3 0.3790 0.0431 12 -3 4 -0.2410 -0.0475 12 -3 5 0.1839 0.0344 12 -3 6 -0.0213 -0.0306 12 -3 7 -0.3193 0.0231 12 -3 8 0.5759 0.0041 12 -3 9 -0.5318 -0.0232 12 -3 10 0.2721 0.0067 12 -2 0 0.7088 -0.0208 12 -2 1 -0.6033 0.0224 12 -2 2 -0.0356 0.0189 12 -2 3 0.6499 -0.0613 12 -2 4 -0.8201 0.0695 12 -2 5 0.6702 -0.0446 12 -2 6 -0.3455 0.0061 12 -2 7 -0.1178 0.0256 12 -2 8 0.5062 -0.0391 12 -2 9 -0.4993 0.0391 12 -2 10 -0.0005 -0.0355 12 -2 11 0.6504 0.0343 12 -1 0 0.6877 0.0609 12 -1 1 -0.5218 -0.0633 12 -1 2 -0.1289 0.0135 12 -1 3 0.9396 0.0293 12 -1 4 -1.4657 -0.0261 12 -1 5 1.5160 -0.0004 12 -1 6 -1.1071 0.0137 12 -1 7 0.5548 -0.0205 12 -1 8 -0.2816 0.0407 12 -1 9 0.2844 -0.0545 12 -1 10 -0.2800 0.0366 12 -1 11 0.2561 -0.0099 12 0 0 -0.4947 -0.0614 12 0 1 0.9890 0.0381 12 0 2 -1.3066 0.0200 12 0 3 1.0658 -0.0408 12 0 4 -0.3655 0.0069 12 0 5 -0.1859 0.0331 12 0 6 0.3427 -0.0405 12 0 7 -0.2573 0.0186 12 0 8 -0.0524 0.0156 12 0 9 0.5227 -0.0440 12 0 10 -0.7993 0.0498 12 0 11 0.6312 -0.0344 12 0 12 -0.1372 0.0168 12 1 0 0.6954 0.0610 12 1 1 -0.3987 0.0137 12 1 2 0.0736 -0.1006 12 1 3 -0.0108 0.1080 12 1 4 0.4025 -0.0357 12 1 5 -0.9647 -0.0411 12 1 6 1.3279 0.0639 12 1 7 -1.3421 -0.0408 12 1 8 1.0580 0.0106 12 1 9 -0.7604 0.0125 12 1 10 0.6476 -0.0320 12 1 11 -0.4675 0.0355 12 1 12 0.0331 -0.0165 12 2 0 0.2680 -0.0338 12 2 1 -0.2526 -0.0427 12 2 2 0.2694 0.1079 12 2 3 -0.2554 -0.0915 12 2 4 -0.0052 0.0207 12 2 5 0.5072 0.0234 12 2 6 -0.7235 -0.0120 12 2 7 0.3363 -0.0164 12 2 8 0.1845 0.0291 12 2 9 -0.3833 -0.0266 12 2 10 0.4405 0.0122 12 2 11 -0.5273 0.0113 12 2 12 0.4489 -0.0291 12 3 0 -0.1924 0.0302 12 3 1 0.8031 0.0445 12 3 2 -1.1138 -0.0694 12 3 3 0.9916 0.0033 12 3 4 -0.5655 0.0691 12 3 5 0.3070 -0.0646 12 3 6 -0.3733 0.0051 12 3 7 0.4684 0.0347 12 3 8 -0.3978 -0.0237 12 3 9 0.2137 -0.0111 12 3 10 -0.0714 0.0358 12 3 11 0.1976 -0.0440 12 3 12 -0.5292 0.0418 12 3 13 0.5445 -0.0290 12 4 0 -0.0014 -0.0240 12 4 1 0.1498 -0.0607 12 4 2 -0.0846 0.0447 12 4 3 -0.0107 0.0548 12 4 4 0.0152 -0.1249 12 4 5 -0.0890 0.1005 12 4 6 0.4292 -0.0248 12 4 7 -0.7170 -0.0214 12 4 8 0.4023 0.0137 12 4 9 0.2563 0.0126 12 4 10 -0.4210 -0.0244 12 4 11 0.0914 0.0166 12 4 12 -0.0490 0.0060 12 4 13 0.4121 -0.0330 12 5 0 0.7108 -0.0278 12 5 1 -0.1000 0.0988 12 5 2 -0.2874 -0.0658 12 5 3 0.1145 -0.0220 12 5 4 0.0925 0.0569 12 5 5 0.2372 -0.0145 12 5 6 -0.6898 -0.0305 12 5 7 0.5703 0.0243 12 5 8 -0.0861 0.0027 12 5 9 -0.1323 -0.0086 12 5 10 0.0038 0.0021 12 5 11 0.2440 -0.0069 12 5 12 -0.4870 0.0138 12 5 13 0.5188 -0.0021 12 6 0 1.4880 0.1309 12 6 1 -0.8093 -0.1464 12 6 2 -0.0633 0.0534 12 6 3 0.6400 0.0317 12 6 4 -0.7078 -0.0266 12 6 5 0.4861 -0.0222 12 6 6 -0.1890 0.0338 12 6 7 -0.0570 -0.0023 12 6 8 0.1350 -0.0244 12 6 9 -0.2296 0.0205 12 6 10 0.5615 0.0010 12 6 11 -0.6893 -0.0190 12 6 12 0.1200 0.0216 12 7 0 -0.9408 -0.0650 12 7 1 1.1307 0.0068 12 7 2 -0.6139 0.0822 12 7 3 -0.2717 -0.1169 12 7 4 0.7022 0.0773 12 7 5 -0.4593 -0.0215 12 7 6 0.3572 0.0109 12 7 7 -0.8310 -0.0407 12 7 8 1.0336 0.0547 12 7 9 -0.3376 -0.0236 12 7 10 -0.4972 -0.0211 12 7 11 0.6559 0.0432 12 7 12 -0.4215 -0.0488 12 8 1 1.4689 0.0678 12 8 2 -1.1715 -0.1295 12 8 3 0.0666 0.1208 12 8 4 1.2828 -0.0579 12 8 5 -1.7951 0.0110 12 8 6 1.3717 -0.0074 12 8 7 -0.8339 0.0089 12 8 8 0.5118 0.0044 12 8 9 -0.1551 -0.0013 12 8 10 -0.2007 -0.0274 12 8 11 0.3714 0.0423 12 9 3 -0.5379 0.0269 12 9 4 0.7413 -0.0438 12 9 5 -0.9131 0.0423 12 9 6 1.0665 -0.0372 12 9 7 -1.1557 0.0455 12 9 8 0.8418 -0.0625 12 9 9 -0.1866 0.0721 12 9 10 -0.0447 -0.0558 13 -5 0 0.2264 -0.0117 13 -5 1 -0.1553 0.0131 13 -5 2 -0.0004 -0.0010 13 -5 3 -0.0169 -0.0163 13 -5 4 0.3590 0.0388 13 -4 0 0.1583 0.0215 13 -4 1 -0.4645 -0.0247 13 -4 2 0.6131 0.0111 13 -4 3 -0.4653 0.0057 13 -4 4 0.2983 -0.0079 13 -4 5 -0.2256 -0.0074 13 -4 6 0.1157 0.0256 13 -3 0 -0.1175 -0.0115 13 -3 1 -0.3398 -0.0135 13 -3 2 0.5898 0.0494 13 -3 3 -0.5372 -0.0637 13 -3 4 0.4116 0.0504 13 -3 5 -0.2336 -0.0234 13 -3 6 -0.0067 -0.0137 13 -3 7 0.0285 0.0522 13 -2 0 0.4905 0.0185 13 -2 1 -0.4078 -0.0003 13 -2 2 0.0420 -0.0269 13 -2 3 0.6260 0.0305 13 -2 4 -0.9978 -0.0083 13 -2 5 0.7898 -0.0201 13 -2 6 -0.3360 0.0324 13 -2 7 -0.0891 -0.0202 13 -2 8 0.4602 0.0009 13 -1 0 0.2682 -0.0497 13 -1 1 0.0883 0.0128 13 -1 2 -0.4475 0.0178 13 -1 3 0.7505 0.0010 13 -1 4 -0.7641 -0.0477 13 -1 5 0.5039 0.0683 13 -1 6 -0.2281 -0.0439 13 -1 7 -0.0027 -0.0028 13 -1 8 0.2047 0.0537 13 -1 9 -0.2344 -0.0984 13 0 0 -0.0976 0.0448 13 0 1 0.3541 0.0107 13 0 2 -0.5500 -0.0394 13 0 3 0.5895 0.0109 13 0 4 -0.1528 0.0348 13 0 5 -0.5726 -0.0527 13 0 6 0.9289 0.0396 13 0 7 -0.7604 -0.0139 13 0 8 0.4800 -0.0025 13 0 9 -0.2831 -0.0077 13 0 10 0.0640 0.0361 13 1 0 0.4217 0.0141 13 1 1 -0.4093 -0.0868 13 1 2 0.3093 0.0834 13 1 3 -0.0341 -0.0155 13 1 4 -0.2345 -0.0380 13 1 5 0.2035 0.0312 13 1 6 0.1334 0.0094 13 1 7 -0.6108 -0.0312 13 1 8 1.0270 0.0199 13 1 9 -1.1692 -0.0006 13 1 10 1.0355 -0.0108 13 2 0 -0.4410 -0.0433 13 2 1 1.0619 0.0806 13 2 2 -1.5165 -0.0344 13 2 3 1.4905 -0.0433 13 2 4 -0.9961 0.0629 13 2 5 0.4637 -0.0094 13 2 6 -0.2307 -0.0495 13 2 7 0.0552 0.0591 13 2 8 0.3467 -0.0274 13 2 9 -0.6795 -0.0132 13 2 10 0.6087 0.0376 13 2 11 -0.3601 -0.0306 13 3 0 -0.0772 0.0301 13 3 1 0.8369 -0.0491 13 3 2 -1.5683 -0.0312 13 3 3 1.8893 0.1105 13 3 4 -1.4209 -0.0994 13 3 5 0.3371 0.0264 13 3 6 0.5923 0.0261 13 3 7 -0.8101 -0.0277 13 3 8 0.4312 0.0073 13 3 9 0.1018 0.0016 13 3 10 -0.4072 0.0056 13 3 11 0.3910 -0.0158 13 4 0 -0.4826 -0.0642 13 4 1 0.5805 0.0159 13 4 2 -0.5067 0.0709 13 4 3 0.0614 -0.0937 13 4 4 0.4245 0.0382 13 4 5 -0.5009 0.0209 13 4 6 0.2372 -0.0221 13 4 7 -0.0954 -0.0184 13 4 8 0.1168 0.0443 13 4 9 0.1133 -0.0343 13 4 10 -0.5341 0.0125 13 4 11 0.5713 -0.0013 13 5 0 0.5391 0.1366 13 5 1 0.1903 -0.0673 13 5 2 -1.1340 -0.0161 13 5 3 1.3554 0.0167 13 5 4 -0.5950 0.0515 13 5 5 -0.2110 -0.0892 13 5 6 0.1844 0.0498 13 5 7 0.2829 0.0087 13 5 8 -0.3262 -0.0206 13 5 9 -0.0526 -0.0066 13 5 10 0.2854 0.0295 13 6 2 0.4773 0.1400 13 6 3 -0.0652 -0.0720 13 6 4 -0.1638 -0.0155 13 6 5 0.1206 0.0456 13 6 6 0.0969 -0.0302 13 6 7 -0.4529 0.0177 13 6 8 0.7659 -0.0207 13 6 9 -0.7259 0.0242 13 6 10 0.4816 -0.0235 13 7 4 1.6249 0.0551 13 7 5 -1.7315 -0.0340 13 7 6 0.9323 -0.0021 13 7 7 -0.2305 0.0066 13 7 8 0.2633 0.0151 13 7 9 -0.3650 -0.0171 14 -1 2 0.1356 -0.0079 14 -1 3 -0.2099 -0.0347 14 -1 4 0.2732 0.0443 14 -1 5 -0.3974 -0.0135 14 0 2 0.0495 0.0377 14 0 3 0.0887 0.0124 14 0 4 -0.3753 -0.0162 14 0 5 0.3377 -0.0154 14 0 6 0.0537 0.0418 14 1 2 -0.3831 0.0006 14 1 3 0.4901 -0.0274 14 1 4 -0.6432 -0.0098 14 1 5 0.7261 0.0646 14 1 6 -0.5552 -0.0799 14 2 2 -1.5560 -0.0702 14 2 3 1.9011 0.0700 14 2 4 -1.5233 -0.0170 14 2 5 0.5069 -0.0197 14 2 6 0.4242 0.0048 14 2 7 -0.6289 0.0294 14 3 3 0.4621 -0.0905 14 3 4 -0.6273 0.0095 14 3 5 0.3943 0.0181 14 3 6 0.1669 0.0106 0 0 0 0.0 0.0 ; _shelx_fab_checksum 54261 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-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_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 Br1 Br 0.41866(10) 0.26206(9) 0.98991(8) 0.0908(4) Uani 1 1 d . U . A 1 Br2 Br 0.55069(10) 0.58128(10) 0.84113(10) 0.0964(5) Uani 0.939(4) 1 d D U P B 1 Cu1 Cu 0.24084(9) 0.45844(8) 0.72220(7) 0.0643(4) Uani 1 1 d . U . . . Cl1 Cl 0.1105(2) 0.4700(2) 0.61922(17) 0.0962(8) Uani 1 1 d . . . . . N3 N 0.5808(6) 0.2726(5) 0.7369(5) 0.0634(15) Uani 1 1 d . U . . . N2 N 0.4084(6) 0.3688(5) 0.7250(5) 0.0629(15) Uani 1 1 d . U . . . N1 N 0.3578(6) 0.5727(5) 0.6180(5) 0.0645(16) Uani 1 1 d . U . . . N4 N 0.1363(6) 0.3413(5) 0.8362(5) 0.0626(15) Uani 1 1 d . U . . . N5 N 0.2267(6) 0.5264(5) 0.8388(5) 0.0630(15) Uani 1 1 d . U . . . N6 N 0.2378(6) 0.5932(6) 0.9565(5) 0.0657(16) Uani 1 1 d . U . . . C1 C 0.3885(8) 0.1703(7) 0.8428(7) 0.073(2) Uani 1 1 d . U . A 1 C2 C 0.3574(8) 0.0708(8) 0.8157(5) 0.078(3) Uani 1 1 d . U . A 1 H2 H 0.381335 0.070389 0.749993 0.094 Uiso 1 1 calc R U . A 1 C3 C 0.2996(11) -0.0086(9) 0.8838(9) 0.096(3) Uani 1 1 d . U . A 1 H3 H 0.269883 -0.062369 0.864877 0.115 Uiso 1 1 calc R U . A 1 C4 C 0.2757(10) -0.0238(8) 0.9855(8) 0.088(3) Uani 1 1 d . U . A 1 H4 H 0.238115 -0.088974 1.032435 0.105 Uiso 1 1 calc R U . A 1 C5 C 0.3081(9) 0.0581(8) 1.0168(7) 0.082(2) Uani 1 1 d . U . A 1 H5 H 0.290488 0.049497 1.084985 0.098 Uiso 1 1 calc R U . A 1 C6 C 0.3669(8) 0.1532(8) 0.9461(6) 0.074(2) Uani 1 1 d . U . A 1 C7 C 0.4547(7) 0.2692(6) 0.7697(6) 0.0649(19) Uani 1 1 d . U . . . C8 C 0.6167(7) 0.3776(7) 0.6712(6) 0.0618(18) Uani 1 1 d . U . . . C9 C 0.5081(7) 0.4362(6) 0.6648(5) 0.0571(17) Uani 1 1 d . U . . . C10 C 0.6614(8) 0.1857(8) 0.7616(7) 0.078(2) Uani 1 1 d . U . . . H10 H 0.632838 0.115750 0.805095 0.093 Uiso 1 1 calc R U . . . C11 C 0.7850(9) 0.2061(9) 0.7199(7) 0.083(3) Uani 1 1 d . U . . . H11 H 0.842461 0.149930 0.735845 0.099 Uiso 1 1 calc R U . . . C12 C 0.8251(9) 0.3125(10) 0.6528(7) 0.087(3) Uani 1 1 d . U . . . H12 H 0.909208 0.325123 0.624150 0.104 Uiso 1 1 calc R U . . . C13 C 0.7457(8) 0.3958(8) 0.6291(6) 0.073(2) Uani 1 1 d . U . . . H13 H 0.774766 0.465415 0.585208 0.087 Uiso 1 1 calc R U . . . C14 C 0.4792(8) 0.5467(6) 0.6049(5) 0.0625(18) Uani 1 1 d . U . . . C15 C 0.5680(9) 0.6261(7) 0.5385(6) 0.075(2) Uani 1 1 d . U . . . H15 H 0.652072 0.609178 0.530551 0.090 Uiso 1 1 calc R U . . . C16 C 0.5293(11) 0.7300(8) 0.4849(7) 0.088(3) Uani 1 1 d . U . . . H16 H 0.587240 0.783155 0.440213 0.105 Uiso 1 1 calc R U . . . C17 C 0.4052(11) 0.7539(7) 0.4982(7) 0.083(3) Uani 1 1 d . U . . . H17 H 0.377666 0.823612 0.464000 0.100 Uiso 1 1 calc R U . . . C18 C 0.3232(10) 0.6732(7) 0.5626(7) 0.079(2) Uani 1 1 d . U . . . H18 H 0.238848 0.688307 0.568773 0.094 Uiso 1 1 calc R U . . . C19 C 0.1152(6) 0.3534(6) 0.9284(6) 0.0619(18) Uani 1 1 d . U . . . C20 C 0.0543(8) 0.2688(8) 1.0135(7) 0.078(2) Uani 1 1 d . U . . . H20 H 0.043387 0.275397 1.076823 0.094 Uiso 1 1 calc R U . . . C21 C 0.0110(9) 0.1773(9) 1.0047(8) 0.091(3) Uani 1 1 d . U . . . H21 H -0.031289 0.121716 1.060884 0.109 Uiso 1 1 calc R U . . . C22 C 0.0317(9) 0.1690(8) 0.9088(8) 0.085(3) Uani 1 1 d . U . . . H22 H 0.002996 0.107631 0.899684 0.102 Uiso 1 1 calc R U . . . C23 C 0.0946(7) 0.2522(7) 0.8287(7) 0.074(2) Uani 1 1 d . U . . . H23 H 0.108681 0.245414 0.765178 0.089 Uiso 1 1 calc R U . . . C24 C 0.2719(7) 0.6108(6) 0.8573(6) 0.0624(18) Uani 1 1 d D U . . . C25 C 0.1709(7) 0.4930(7) 1.0054(5) 0.0610(18) Uani 1 1 d . U . . . C26 C 0.1674(7) 0.4551(7) 0.9280(6) 0.0649(19) Uani 1 1 d . U . . . C27 C 0.3418(9) 0.7065(7) 0.7853(7) 0.069(2) Uani 0.939(4) 1 d D U P B 1 C28 C 0.2843(16) 0.8033(8) 0.7321(8) 0.089(3) Uani 0.939(4) 1 d D U P B 1 H28 H 0.198518 0.805303 0.739691 0.107 Uiso 0.939(4) 1 calc R U P B 1 C29 C 0.3563(16) 0.8956(9) 0.6681(9) 0.106(4) Uani 0.939(4) 1 d D U P B 1 H29 H 0.318794 0.958994 0.632148 0.128 Uiso 0.939(4) 1 calc R U P B 1 C30 C 0.4822(16) 0.8928(11) 0.6585(10) 0.107(4) Uani 0.939(4) 1 d D U P B 1 H30 H 0.529220 0.954777 0.615075 0.129 Uiso 0.939(4) 1 calc R U P B 1 C31 C 0.5408(13) 0.8023(10) 0.7104(10) 0.103(3) Uani 0.939(4) 1 d D U P B 1 H31 H 0.626132 0.802613 0.705083 0.123 Uiso 0.939(4) 1 calc R U P B 1 C32 C 0.4690(10) 0.7092(8) 0.7716(8) 0.078(2) Uani 0.939(4) 1 d D U P B 1 C33 C 0.2652(9) 0.6589(8) 1.0076(7) 0.080(2) Uani 1 1 d . U . . . H33 H 0.312270 0.723501 0.973987 0.096 Uiso 1 1 calc R U . . . C34 C 0.2206(10) 0.6250(10) 1.1086(7) 0.087(3) Uani 1 1 d . U . . . H34 H 0.235945 0.668998 1.144087 0.104 Uiso 1 1 calc R U . . . C35 C 0.1548(9) 0.5304(11) 1.1600(7) 0.089(3) Uani 1 1 d . U . . . H35 H 0.126348 0.511449 1.229271 0.107 Uiso 1 1 calc R U . . . C36 C 0.1287(8) 0.4609(9) 1.1124(6) 0.078(2) Uani 1 1 d . U . . . H36 H 0.084858 0.394985 1.148897 0.094 Uiso 1 1 calc R U . . . Br2A Br 0.1874(18) 0.8054(14) 0.7385(14) 0.086(6) Uani 0.061(4) 1 d D U P B 2 C27A C 0.383(2) 0.669(4) 0.789(5) 0.070(13) Uani 0.061(4) 1 d D U P B 2 C28A C 0.505(3) 0.657(5) 0.804(5) 0.079(13) Uani 0.061(4) 1 d D U P B 2 H28A H 0.527711 0.592263 0.850189 0.095 Uiso 0.061(4) 1 calc R U P B 2 C29A C 0.593(4) 0.742(6) 0.751(5) 0.086(14) Uani 0.061(4) 1 d D U P B 2 H29A H 0.673077 0.733218 0.762002 0.104 Uiso 0.061(4) 1 calc R U P B 2 C30A C 0.560(5) 0.838(5) 0.684(7) 0.098(14) Uani 0.061(4) 1 d D U P B 2 H30A H 0.619575 0.893569 0.648826 0.118 Uiso 0.061(4) 1 calc R U P B 2 C31A C 0.444(4) 0.853(5) 0.666(6) 0.097(12) Uani 0.061(4) 1 d D U P B 2 H31A H 0.422532 0.918853 0.619885 0.116 Uiso 0.061(4) 1 calc R U P B 2 C32A C 0.358(3) 0.769(4) 0.719(5) 0.088(12) Uani 0.061(4) 1 d D U P B 2 Cl3 Cl 0.0213(9) 1.0062(9) 0.7566(7) 0.167(4) Uani 0.5 1 d . . P . . Cl2 Cl -0.0572(14) 0.8214(8) 0.6999(9) 0.224(7) Uani 0.5 1 d . . P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br1 0.1002(8) 0.0905(7) 0.0925(7) -0.0343(6) -0.0331(6) -0.0108(5) Br2 0.0770(7) 0.1030(9) 0.1248(10) -0.0495(7) -0.0388(6) 0.0116(6) Cu1 0.0653(6) 0.0639(6) 0.0633(6) -0.0205(5) -0.0111(4) -0.0118(4) Cl1 0.0801(15) 0.135(2) 0.0662(13) -0.0178(13) -0.0163(10) -0.0356(14) N3 0.059(4) 0.067(4) 0.067(4) -0.024(3) -0.016(3) -0.002(3) N2 0.061(4) 0.055(4) 0.065(4) -0.016(3) -0.004(3) -0.009(3) N1 0.074(4) 0.059(4) 0.060(3) -0.017(3) -0.015(3) -0.008(3) N4 0.057(3) 0.065(4) 0.068(4) -0.023(3) -0.016(3) -0.004(3) N5 0.063(4) 0.061(4) 0.064(4) -0.021(3) -0.011(3) -0.003(3) N6 0.062(4) 0.070(4) 0.073(4) -0.030(3) -0.020(3) 0.005(3) C1 0.063(5) 0.070(5) 0.075(5) -0.012(4) -0.011(4) -0.005(4) C2 0.078(5) 0.117(7) 0.038(3) -0.021(4) -0.001(3) -0.050(5) C3 0.123(8) 0.078(6) 0.109(8) -0.045(6) -0.043(7) -0.011(6) C4 0.093(6) 0.072(6) 0.089(6) -0.013(5) -0.020(5) -0.016(5) C5 0.089(6) 0.081(6) 0.071(5) -0.015(4) -0.019(4) -0.016(5) C6 0.066(5) 0.084(6) 0.073(5) -0.022(4) -0.025(4) 0.003(4) C7 0.065(5) 0.058(4) 0.064(4) -0.012(4) -0.008(4) -0.008(3) C8 0.066(4) 0.067(4) 0.056(4) -0.023(3) -0.013(3) -0.013(4) C9 0.062(4) 0.056(4) 0.059(4) -0.026(3) -0.010(3) -0.009(3) C10 0.067(5) 0.073(5) 0.084(6) -0.016(4) -0.017(4) 0.003(4) C11 0.072(6) 0.110(7) 0.077(5) -0.041(5) -0.029(4) 0.022(5) C12 0.061(5) 0.124(8) 0.074(5) -0.037(6) -0.005(4) 0.000(5) C13 0.061(5) 0.096(6) 0.061(4) -0.029(4) -0.005(4) -0.017(4) C14 0.076(5) 0.064(4) 0.052(4) -0.024(3) -0.012(3) -0.016(4) C15 0.080(5) 0.061(5) 0.075(5) -0.015(4) -0.005(4) -0.019(4) C16 0.123(8) 0.063(5) 0.071(5) -0.017(4) -0.009(5) -0.026(5) C17 0.113(8) 0.059(5) 0.077(6) -0.016(4) -0.026(5) -0.011(5) C18 0.097(6) 0.067(5) 0.075(5) -0.024(4) -0.024(5) 0.001(5) C19 0.048(4) 0.066(4) 0.071(5) -0.020(4) -0.016(3) 0.000(3) C20 0.064(5) 0.089(6) 0.076(5) -0.021(5) -0.012(4) -0.013(4) C21 0.075(6) 0.085(6) 0.097(7) -0.012(5) -0.009(5) -0.023(5) C22 0.069(5) 0.075(6) 0.105(7) -0.022(5) -0.016(5) -0.023(4) C23 0.058(4) 0.073(5) 0.096(6) -0.036(5) -0.014(4) -0.005(4) C24 0.057(4) 0.056(4) 0.079(5) -0.027(4) -0.019(4) 0.005(3) C25 0.053(4) 0.079(5) 0.055(4) -0.028(4) -0.014(3) 0.007(4) C26 0.053(4) 0.070(5) 0.069(5) -0.022(4) -0.012(3) 0.002(3) C27 0.090(6) 0.058(5) 0.069(5) -0.032(4) -0.021(4) 0.001(4) C28 0.134(10) 0.065(6) 0.076(6) -0.032(5) -0.027(7) 0.001(6) C29 0.166(11) 0.066(6) 0.083(7) -0.021(5) -0.026(7) 0.002(7) C30 0.157(11) 0.078(7) 0.091(7) -0.037(6) -0.011(8) -0.034(8) C31 0.110(8) 0.084(7) 0.117(8) -0.042(7) -0.007(7) -0.029(6) C32 0.083(6) 0.081(6) 0.083(6) -0.039(5) -0.020(5) -0.008(5) C33 0.089(6) 0.086(6) 0.083(6) -0.045(5) -0.032(5) 0.004(5) C34 0.089(6) 0.116(8) 0.079(6) -0.057(6) -0.032(5) 0.022(6) C35 0.078(6) 0.133(9) 0.066(5) -0.041(6) -0.023(4) 0.007(6) C36 0.066(5) 0.100(6) 0.067(5) -0.029(5) -0.012(4) 0.007(4) Br2A 0.078(11) 0.081(10) 0.097(11) -0.036(8) -0.007(9) 0.011(8) C27A 0.090(19) 0.061(19) 0.073(19) -0.043(18) -0.011(19) -0.002(19) C28A 0.095(19) 0.070(19) 0.081(19) -0.040(18) -0.012(19) -0.014(19) C29A 0.10(2) 0.08(2) 0.10(2) -0.04(2) -0.02(2) -0.03(2) C30A 0.12(2) 0.08(2) 0.10(2) -0.036(19) -0.006(19) -0.021(19) C31A 0.133(18) 0.075(18) 0.087(17) -0.036(17) -0.015(18) -0.016(18) C32A 0.115(18) 0.071(17) 0.080(17) -0.033(17) -0.015(17) -0.001(17) Cl3 0.156(7) 0.194(9) 0.135(6) -0.048(6) -0.033(5) 0.063(6) Cl2 0.333(16) 0.141(7) 0.215(10) 0.012(7) -0.178(11) -0.096(9) 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' Cu Cu 0.3201 1.2651 '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 N2 Cu1 Cl1 126.18(19) . . ? N2 Cu1 N5 103.3(2) . . ? N1 Cu1 Cl1 94.0(2) . . ? N1 Cu1 N2 80.0(3) . . ? N1 Cu1 N4 173.9(3) . . ? N1 Cu1 N5 96.2(2) . . ? N4 Cu1 Cl1 92.11(19) . . ? N4 Cu1 N2 96.0(2) . . ? N4 Cu1 N5 80.3(3) . . ? N5 Cu1 Cl1 130.5(2) . . ? C7 N3 C8 109.2(6) . . ? C7 N3 C10 126.6(7) . . ? C10 N3 C8 124.2(7) . . ? C7 N2 Cu1 142.1(5) . . ? C7 N2 C9 106.8(6) . . ? C9 N2 Cu1 110.8(5) . . ? C14 N1 Cu1 116.6(5) . . ? C18 N1 Cu1 124.2(6) . . ? C18 N1 C14 119.1(7) . . ? C19 N4 Cu1 116.4(5) . . ? C23 N4 Cu1 124.4(6) . . ? C23 N4 C19 119.1(7) . . ? C24 N5 Cu1 140.9(5) . . ? C26 N5 Cu1 110.7(5) . . ? C26 N5 C24 107.6(6) . . ? C24 N6 C25 109.9(6) . . ? C24 N6 C33 127.2(7) . . ? C33 N6 C25 122.9(7) . . ? C6 C1 C2 115.2(7) . . ? C6 C1 C7 120.3(8) . . ? C7 C1 C2 123.7(7) . . ? C1 C2 H2 120.9 . . ? C3 C2 C1 118.3(8) . . ? C3 C2 H2 120.9 . . ? C2 C3 H3 117.3 . . ? C2 C3 C4 125.4(9) . . ? C4 C3 H3 117.3 . . ? C3 C4 H4 120.2 . . ? C5 C4 C3 119.5(9) . . ? C5 C4 H4 120.2 . . ? C4 C5 H5 120.3 . . ? C4 C5 C6 119.5(9) . . ? C6 C5 H5 120.3 . . ? C1 C6 Br1 119.5(7) . . ? C5 C6 Br1 119.3(7) . . ? C5 C6 C1 121.2(9) . . ? N3 C7 C1 122.5(7) . . ? N2 C7 N3 108.9(6) . . ? N2 C7 C1 128.6(7) . . ? N3 C8 C13 116.7(8) . . ? C9 C8 N3 105.2(6) . . ? C9 C8 C13 138.1(8) . . ? N2 C9 C14 116.4(7) . . ? C8 C9 N2 109.9(7) . . ? C8 C9 C14 133.6(7) . . ? N3 C10 H10 121.2 . . ? C11 C10 N3 117.6(8) . . ? C11 C10 H10 121.2 . . ? C10 C11 H11 120.1 . . ? C10 C11 C12 119.8(9) . . ? C12 C11 H11 120.1 . . ? C11 C12 H12 119.1 . . ? C13 C12 C11 121.9(9) . . ? C13 C12 H12 119.1 . . ? C8 C13 H13 120.1 . . ? C12 C13 C8 119.8(9) . . ? C12 C13 H13 120.1 . . ? N1 C14 C9 115.6(7) . . ? N1 C14 C15 119.9(8) . . ? C15 C14 C9 124.4(8) . . ? C14 C15 H15 120.3 . . ? C16 C15 C14 119.4(9) . . ? C16 C15 H15 120.3 . . ? C15 C16 H16 120.2 . . ? C17 C16 C15 119.6(9) . . ? C17 C16 H16 120.2 . . ? C16 C17 H17 120.8 . . ? C18 C17 C16 118.5(9) . . ? C18 C17 H17 120.8 . . ? N1 C18 C17 123.4(10) . . ? N1 C18 H18 118.3 . . ? C17 C18 H18 118.3 . . ? N4 C19 C20 119.5(7) . . ? N4 C19 C26 114.3(7) . . ? C20 C19 C26 126.1(8) . . ? C19 C20 H20 119.6 . . ? C21 C20 C19 120.8(9) . . ? C21 C20 H20 119.6 . . ? C20 C21 H21 121.0 . . ? C20 C21 C22 118.0(9) . . ? C22 C21 H21 121.0 . . ? C21 C22 H22 120.5 . . ? C23 C22 C21 118.9(9) . . ? C23 C22 H22 120.5 . . ? N4 C23 C22 123.6(9) . . ? N4 C23 H23 118.2 . . ? C22 C23 H23 118.2 . . ? N5 C24 C27 127.8(7) . . ? N5 C24 C27A 119(3) . . ? N6 C24 N5 108.2(7) . . ? N6 C24 C27 124.0(7) . . ? N6 C24 C27A 126(3) . . ? N6 C25 C36 117.1(7) . . ? C26 C25 N6 103.5(7) . . ? C26 C25 C36 139.4(8) . . ? N5 C26 C19 118.0(7) . . ? N5 C26 C25 110.8(7) . . ? C25 C26 C19 131.2(8) . . ? C28 C27 C24 122.5(10) . . ? C32 C27 C24 120.1(8) . . ? C32 C27 C28 117.2(10) . . ? C27 C28 H28 120.1 . . ? C29 C28 C27 119.9(14) . . ? C29 C28 H28 120.1 . . ? C28 C29 H29 120.1 . . ? C30 C29 C28 119.8(13) . . ? C30 C29 H29 120.1 . . ? C29 C30 H30 119.0 . . ? C31 C30 C29 122.1(12) . . ? C31 C30 H30 119.0 . . ? C30 C31 H31 121.1 . . ? C30 C31 C32 117.8(12) . . ? C32 C31 H31 121.1 . . ? C27 C32 Br2 118.8(7) . . ? C27 C32 C31 123.1(11) . . ? C31 C32 Br2 118.0(9) . . ? N6 C33 H33 121.4 . . ? C34 C33 N6 117.2(9) . . ? C34 C33 H33 121.4 . . ? C33 C34 H34 118.6 . . ? C35 C34 C33 122.9(9) . . ? C35 C34 H34 118.6 . . ? C34 C35 H35 119.1 . . ? C34 C35 C36 121.8(9) . . ? C36 C35 H35 119.1 . . ? C25 C36 H36 120.9 . . ? C35 C36 C25 118.1(9) . . ? C35 C36 H36 120.9 . . ? C28A C27A C24 128(3) . . ? C32A C27A C24 113(2) . . ? C32A C27A C28A 116(2) . . ? C27A C28A H28A 119.6 . . ? C29A C28A C27A 121(3) . . ? C29A C28A H28A 119.6 . . ? C28A C29A H29A 120.0 . . ? C30A C29A C28A 120(3) . . ? C30A C29A H29A 120.0 . . ? C29A C30A H30A 119.2 . . ? C31A C30A C29A 122(3) . . ? C31A C30A H30A 119.2 . . ? C30A C31A H31A 121.2 . . ? C30A C31A C32A 118(3) . . ? C32A C31A H31A 121.2 . . ? C27A C32A Br2A 113.3(19) . . ? C31A C32A Br2A 118(3) . . ? C31A C32A C27A 124(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 Br1 C6 1.891(9) . ? Br2 C32 1.897(11) . ? Cu1 Cl1 2.267(2) . ? Cu1 N2 2.112(7) . ? Cu1 N1 1.991(6) . ? Cu1 N4 1.999(6) . ? Cu1 N5 2.124(6) . ? N3 C7 1.366(10) . ? N3 C8 1.379(10) . ? N3 C10 1.377(11) . ? N2 C7 1.344(10) . ? N2 C9 1.381(9) . ? N1 C14 1.348(11) . ? N1 C18 1.347(11) . ? N4 C19 1.363(10) . ? N4 C23 1.312(10) . ? N5 C24 1.355(10) . ? N5 C26 1.350(10) . ? N6 C24 1.342(10) . ? N6 C25 1.405(11) . ? N6 C33 1.386(10) . ? C1 C2 1.541(13) . ? C1 C6 1.401(12) . ? C1 C7 1.458(11) . ? C2 H2 0.9300 . ? C2 C3 1.239(13) . ? C3 H3 0.9300 . ? C3 C4 1.382(15) . ? C4 H4 0.9300 . ? C4 C5 1.378(13) . ? C5 H5 0.9300 . ? C5 C6 1.384(13) . ? C8 C9 1.376(11) . ? C8 C13 1.421(11) . ? C9 C14 1.443(11) . ? C10 H10 0.9300 . ? C10 C11 1.368(13) . ? C11 H11 0.9300 . ? C11 C12 1.409(15) . ? C12 H12 0.9300 . ? C12 C13 1.335(14) . ? C13 H13 0.9300 . ? C14 C15 1.403(11) . ? C15 H15 0.9300 . ? C15 C16 1.388(13) . ? C16 H16 0.9300 . ? C16 C17 1.371(15) . ? C17 H17 0.9300 . ? C17 C18 1.360(13) . ? C18 H18 0.9300 . ? C19 C20 1.399(11) . ? C19 C26 1.463(11) . ? C20 H20 0.9300 . ? C20 C21 1.356(14) . ? C21 H21 0.9300 . ? C21 C22 1.395(15) . ? C22 H22 0.9300 . ? C22 C23 1.364(13) . ? C23 H23 0.9300 . ? C24 C27 1.443(12) . ? C24 C27A 1.46(2) . ? C25 C26 1.376(11) . ? C25 C36 1.431(11) . ? C27 C28 1.413(15) . ? C27 C32 1.378(14) . ? C28 H28 0.9300 . ? C28 C29 1.394(18) . ? C29 H29 0.9300 . ? C29 C30 1.37(2) . ? C30 H30 0.9300 . ? C30 C31 1.362(19) . ? C31 H31 0.9300 . ? C31 C32 1.390(15) . ? C33 H33 0.9300 . ? C33 C34 1.355(13) . ? C34 H34 0.9300 . ? C34 C35 1.348(15) . ? C35 H35 0.9300 . ? C35 C36 1.381(14) . ? C36 H36 0.9300 . ? Br2A C32A 1.90(2) . ? C27A C28A 1.41(2) . ? C27A C32A 1.39(2) . ? C28A H28A 0.9300 . ? C28A C29A 1.40(3) . ? C29A H29A 0.9300 . ? C29A C30A 1.37(3) . ? C30A H30A 0.9300 . ? C30A C31A 1.36(3) . ? C31A H31A 0.9300 . ? C31A C32A 1.38(2) . ? 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 N2 C7 N3 -176.0(6) . . . . ? Cu1 N2 C7 C1 3.2(15) . . . . ? Cu1 N2 C9 C8 177.3(5) . . . . ? Cu1 N2 C9 C14 -6.6(8) . . . . ? Cu1 N1 C14 C9 3.3(8) . . . . ? Cu1 N1 C14 C15 -175.1(6) . . . . ? Cu1 N1 C18 C17 173.9(7) . . . . ? Cu1 N4 C19 C20 -173.2(6) . . . . ? Cu1 N4 C19 C26 3.4(8) . . . . ? Cu1 N4 C23 C22 174.6(7) . . . . ? Cu1 N5 C24 N6 -169.3(6) . . . . ? Cu1 N5 C24 C27 12.4(14) . . . . ? Cu1 N5 C24 C27A -16.2(19) . . . . ? Cu1 N5 C26 C19 -5.3(8) . . . . ? Cu1 N5 C26 C25 172.9(5) . . . . ? N3 C8 C9 N2 0.0(8) . . . . ? N3 C8 C9 C14 -175.1(7) . . . . ? N3 C8 C13 C12 1.0(11) . . . . ? N3 C10 C11 C12 -1.3(13) . . . . ? N2 C9 C14 N1 2.6(9) . . . . ? N2 C9 C14 C15 -179.2(7) . . . . ? N1 C14 C15 C16 -1.7(12) . . . . ? N4 C19 C20 C21 -3.0(13) . . . . ? N4 C19 C26 N5 1.6(10) . . . . ? N4 C19 C26 C25 -176.3(8) . . . . ? N5 C24 C27 C28 84.9(11) . . . . ? N5 C24 C27 C32 -99.9(11) . . . . ? N5 C24 C27A C28A -103(5) . . . . ? N5 C24 C27A C32A 100(4) . . . . ? N6 C24 C27 C28 -93.2(11) . . . . ? N6 C24 C27 C32 82.0(11) . . . . ? N6 C24 C27A C28A 45(6) . . . . ? N6 C24 C27A C32A -113(4) . . . . ? N6 C25 C26 N5 -0.3(8) . . . . ? N6 C25 C26 C19 177.7(8) . . . . ? N6 C25 C36 C35 0.8(12) . . . . ? N6 C33 C34 C35 1.8(14) . . . . ? C1 C2 C3 C4 -10.1(18) . . . . ? C2 C1 C6 Br1 172.8(6) . . . . ? C2 C1 C6 C5 -7.3(12) . . . . ? C2 C1 C7 N3 -79.8(11) . . . . ? C2 C1 C7 N2 101.2(11) . . . . ? C2 C3 C4 C5 5.7(19) . . . . ? C3 C4 C5 C6 -1.7(15) . . . . ? C4 C5 C6 Br1 -176.8(7) . . . . ? C4 C5 C6 C1 3.3(14) . . . . ? C6 C1 C2 C3 10.6(13) . . . . ? C6 C1 C7 N3 89.8(11) . . . . ? C6 C1 C7 N2 -89.3(11) . . . . ? C7 N3 C8 C9 -0.7(8) . . . . ? C7 N3 C8 C13 -179.7(7) . . . . ? C7 N3 C10 C11 179.5(8) . . . . ? C7 N2 C9 C8 0.8(8) . . . . ? C7 N2 C9 C14 176.9(6) . . . . ? C7 C1 C2 C3 -179.4(10) . . . . ? C7 C1 C6 Br1 2.4(11) . . . . ? C7 C1 C6 C5 -177.7(8) . . . . ? C8 N3 C7 N2 1.3(9) . . . . ? C8 N3 C7 C1 -177.9(8) . . . . ? C8 N3 C10 C11 1.6(13) . . . . ? C8 C9 C14 N1 177.4(7) . . . . ? C8 C9 C14 C15 -4.3(13) . . . . ? C9 N2 C7 N3 -1.3(9) . . . . ? C9 N2 C7 C1 177.9(8) . . . . ? C9 C8 C13 C12 -177.4(9) . . . . ? C9 C14 C15 C16 -179.9(7) . . . . ? C10 N3 C7 N2 -176.8(8) . . . . ? C10 N3 C7 C1 3.9(13) . . . . ? C10 N3 C8 C9 177.4(7) . . . . ? C10 N3 C8 C13 -1.5(11) . . . . ? C10 C11 C12 C13 0.9(14) . . . . ? C11 C12 C13 C8 -0.8(14) . . . . ? C13 C8 C9 N2 178.5(9) . . . . ? C13 C8 C9 C14 3.4(15) . . . . ? C14 N1 C18 C17 -4.5(12) . . . . ? C14 C15 C16 C17 0.6(13) . . . . ? C15 C16 C17 C18 -1.4(14) . . . . ? C16 C17 C18 N1 3.4(14) . . . . ? C18 N1 C14 C9 -178.1(7) . . . . ? C18 N1 C14 C15 3.5(11) . . . . ? C19 N4 C23 C22 -0.8(12) . . . . ? C19 C20 C21 C22 1.5(14) . . . . ? C20 C19 C26 N5 177.9(7) . . . . ? C20 C19 C26 C25 0.1(13) . . . . ? C20 C21 C22 C23 0.3(15) . . . . ? C21 C22 C23 N4 -0.7(14) . . . . ? C23 N4 C19 C20 2.6(11) . . . . ? C23 N4 C19 C26 179.2(7) . . . . ? C24 N5 C26 C19 -177.1(6) . . . . ? C24 N5 C26 C25 1.2(9) . . . . ? C24 N6 C25 C26 -0.8(8) . . . . ? C24 N6 C25 C36 179.2(7) . . . . ? C24 N6 C33 C34 179.9(8) . . . . ? C24 C27 C28 C29 176.0(9) . . . . ? C24 C27 C32 Br2 4.7(12) . . . . ? C24 C27 C32 C31 -174.1(10) . . . . ? C24 C27A C28A C29A -157(7) . . . . ? C24 C27A C32A Br2A 4(6) . . . . ? C24 C27A C32A C31A 161(6) . . . . ? C25 N6 C24 N5 1.5(8) . . . . ? C25 N6 C24 C27 179.9(8) . . . . ? C25 N6 C24 C27A -149(2) . . . . ? C25 N6 C33 C34 -2.4(12) . . . . ? C26 N5 C24 N6 -1.7(8) . . . . ? C26 N5 C24 C27 -179.9(8) . . . . ? C26 N5 C24 C27A 151.5(17) . . . . ? C26 C19 C20 C21 -179.2(8) . . . . ? C26 C25 C36 C35 -179.2(9) . . . . ? C27 C28 C29 C30 -1.1(17) . . . . ? C28 C27 C32 Br2 -179.8(7) . . . . ? C28 C27 C32 C31 1.3(15) . . . . ? C28 C29 C30 C31 -0.6(19) . . . . ? C29 C30 C31 C32 2.6(19) . . . . ? C30 C31 C32 Br2 178.2(9) . . . . ? C30 C31 C32 C27 -3.0(17) . . . . ? C32 C27 C28 C29 0.7(14) . . . . ? C33 N6 C24 N5 179.5(8) . . . . ? C33 N6 C24 C27 -2.2(13) . . . . ? C33 N6 C24 C27A 29(2) . . . . ? C33 N6 C25 C26 -178.8(7) . . . . ? C33 N6 C25 C36 1.1(11) . . . . ? C33 C34 C35 C36 0.2(16) . . . . ? C34 C35 C36 C25 -1.5(14) . . . . ? C36 C25 C26 N5 179.8(9) . . . . ? C36 C25 C26 C19 -2.3(16) . . . . ? C27A C28A C29A C30A 0.0(4) . . . . ? C28A C27A C32A Br2A -157(6) . . . . ? C28A C27A C32A C31A 0.0(7) . . . . ? C28A C29A C30A C31A 0.0(7) . . . . ? C29A C30A C31A C32A 0.0(9) . . . . ? C30A C31A C32A Br2A 156(6) . . . . ? C30A C31A C32A C27A 0.0(8) . . . . ? C32A C27A C28A C29A 0.0(6) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.000 0.500 246.1 100.9 '10 water'