#------------------------------------------------------------------------------ #$Date: 2026-06-05 20:27:33 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306464 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064349.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_7064349 loop_ _publ_author_name 'Rayasingh, Amlan Ranjan' 'Manivannan, Vadivelu' _publ_section_title ; Synthesis, structure, and catalytic- and bio-activity of some metal complexes and a coordination polymer featuring imidazo[1,5-a]pyridine and chromen[4,3-b]pyrrole-4-one ; _journal_issue 16 _journal_name_full 'New Journal of Chemistry' _journal_page_first 6746 _journal_page_last 6760 _journal_paper_doi 10.1039/D6NJ00431H _journal_volume 50 _journal_year 2026 _chemical_formula_moiety 'C36 H24 Br3 Cu N6, Br, 5[H2O]' _chemical_formula_sum 'C36 H34 Br4 Cu N6 O5' _chemical_formula_weight 1013.87 _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 70.117(3) _cell_angle_beta 77.736(3) _cell_angle_gamma 85.953(3) _cell_formula_units_Z 2 _cell_length_a 11.1681(11) _cell_length_b 12.8349(12) _cell_length_c 14.5183(14) _cell_measurement_reflns_used 9105 _cell_measurement_temperature 297.00 _cell_measurement_theta_max 23.10 _cell_measurement_theta_min 2.16 _cell_volume 1912.4(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 2018/3 (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 0.984 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0417 _diffrn_reflns_av_unetI/netI 0.0302 _diffrn_reflns_Laue_measured_fraction_full 0.984 _diffrn_reflns_Laue_measured_fraction_max 0.984 _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 49612 _diffrn_reflns_point_group_measured_fraction_full 0.984 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 2.409 _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 4.800 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_correction_T_min 0.5000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0994 before and 0.0558 after correction. The Ratio of minimum to maximum transmission is 0.6709. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'metallic light green' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.761 _exptl_crystal_description plate _exptl_crystal_F_000 1002 _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.07 _refine_diff_density_max 1.322 _refine_diff_density_min -1.017 _refine_diff_density_rms 0.113 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 492 _refine_ls_number_reflns 6637 _refine_ls_number_restraints 971 _refine_ls_restrained_S_all 1.024 _refine_ls_R_factor_all 0.0992 _refine_ls_R_factor_gt 0.0647 _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^)+(0.1114P)^2^+6.2716P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1789 _refine_ls_wR_factor_ref 0.2255 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4488 _reflns_number_total 6637 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00431h2.cif _cod_data_source_block 1e _cod_depositor_comments 'Adding full bibliography for 7064343--7064354.cif.' _cod_original_sg_symbol_H-M P-1 _cod_database_code 7064349 _shelx_shelxl_version_number 2018/3 _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 0.730 _shelx_estimated_absorpt_t_min 0.496 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances Br2-C31 \\sim Br2A-C31A with sigma of 0.02 C25-C30 \\sim C25-C30A with sigma of 0.02 C30-C31 \\sim C30A-C31A with sigma of 0.02 C30-C35 \\sim C30A-C35A with sigma of 0.02 C31-C32 \\sim C31A-C32A with sigma of 0.02 C32-C33 \\sim C32A-C33A with sigma of 0.02 C33-C34 \\sim C33A-C34A with sigma of 0.02 C34-C35 \\sim C34A-C35A with sigma of 0.02 Br2-C30 \\sim Br2A-C30A with sigma of 0.04 Br2-C32 \\sim Br2A-C32A with sigma of 0.04 C25-C31 \\sim C25-C31A with sigma of 0.04 C25-C35 \\sim C25-C35A with sigma of 0.04 C30-C32 \\sim C30A-C32A with sigma of 0.04 C30-C34 \\sim C30A-C34A with sigma of 0.04 C31-C33 \\sim C31A-C33A with sigma of 0.04 C31-C35 \\sim C31A-C35A with sigma of 0.04 C32-C34 \\sim C32A-C34A with sigma of 0.04 C33-C35 \\sim C33A-C35A with sigma of 0.04 3. Restrained planarity C3, C12, C11, C10, C9, C8 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 Uanis(C35A) = Uanis(C31A) 5. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Sof(Br2A)=Sof(C30A)=Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)= Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=1-FVAR(1) Sof(Br2)=Sof(C30)=Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)= Sof(H34)=Sof(C35)=Sof(H35)=FVAR(1) Sof(Br4A)=1-FVAR(2) Sof(Br4)=FVAR(2) 7.a Aromatic/amide H refined with riding coordinates: C3(H3), C2(H2), C36(H36), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 107_2CuBr_0m_a.res in P-1 107_2cubr_0m_a.res created by SHELXL-2018/3 at 20:05:12 on 10-Dec-2025 REM Old TITL 107_2CuBr_0m in P-1 REM SHELXT solution in P-1: R1 0.259, Rweak 0.008, Alpha 0.053 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C35 Br2 Cl Cu Br11 O CELL 0.71073 11.1681 12.8349 14.5183 70.117 77.736 85.953 ZERR 2 0.0011 0.0012 0.0014 0.003 0.003 0.003 LATT 1 SFAC C H Br Cu N O UNIT 72 68 8 2 12 10 SADI Br2 C31 Br2A C31A SADI C25 C30 C25 C30A SADI C30 C31 C30A C31A SADI C30 C35 C30A C35A SADI C31 C32 C31A C32A SADI C32 C33 C32A C33A SADI C33 C34 C33A C34A SADI C34 C35 C34A C35A SADI 0.04 Br2 C30 Br2A C30A SADI 0.04 Br2 C32 Br2A C32A SADI 0.04 C25 C31 C25 C31A SADI 0.04 C25 C35 C25 C35A SADI 0.04 C30 C32 C30A C32A SADI 0.04 C30 C34 C30A C34A SADI 0.04 C31 C33 C31A C33A SADI 0.04 C31 C35 C31A C35A SADI 0.04 C32 C34 C32A C34A SADI 0.04 C33 C35 C33A C35A EADP C35A C31A FLAT 0.02 C3 C12 C11 C10 C9 C8 SIMU RIGU L.S. 5 PLAN 5 SIZE 0.17 0.1 0.07 TEMP 23.85 CONF BOND $H MORE -1 ABIN fmap 2 acta OMIT -3 50 OMIT -12 -1 1 OMIT -9 3 0 OMIT -5 2 2 OMIT -4 -3 2 OMIT -4 4 0 OMIT -3 3 3 OMIT -3 6 8 OMIT -2 -6 2 OMIT -2 0 2 OMIT -2 0 15 OMIT -2 1 7 OMIT -2 3 5 OMIT -2 5 3 OMIT -1 -5 2 OMIT -1 -5 3 OMIT -1 -3 1 OMIT -1 -3 2 OMIT -1 -2 1 OMIT -1 -1 1 OMIT -1 1 0 OMIT -1 1 3 OMIT -1 3 0 OMIT -1 3 4 OMIT -1 3 11 OMIT -1 4 0 OMIT -1 6 8 OMIT 0 -11 6 OMIT 0 -7 1 OMIT 0 -5 1 OMIT 0 -4 1 OMIT 0 -4 2 OMIT 0 -3 4 OMIT 0 -2 1 OMIT 0 -1 1 OMIT 0 -1 2 OMIT 0 0 1 OMIT 0 0 2 OMIT 0 1 0 OMIT 0 1 1 OMIT 0 1 3 OMIT 0 2 7 OMIT 0 3 1 OMIT 0 4 1 OMIT 0 4 5 OMIT 0 5 0 OMIT 0 5 4 OMIT 0 6 2 OMIT 1 -4 1 OMIT 1 -4 2 OMIT 1 -3 2 OMIT 1 -3 5 OMIT 1 -2 4 OMIT 1 -1 1 OMIT 1 0 0 OMIT 1 0 1 OMIT 1 1 0 OMIT 1 1 7 OMIT 1 2 1 OMIT 1 2 3 OMIT 1 2 5 OMIT 1 3 1 OMIT 1 4 3 OMIT 1 5 0 OMIT 1 5 2 OMIT 2 -4 4 OMIT 2 -3 1 OMIT 2 -3 3 OMIT 2 -3 5 OMIT 2 -2 1 OMIT 2 -2 3 OMIT 2 0 1 OMIT 2 0 2 OMIT 2 1 6 OMIT 2 1 8 OMIT 2 2 2 OMIT 2 2 3 OMIT 2 2 8 OMIT 2 3 0 OMIT 2 4 4 OMIT 2 5 2 OMIT 2 5 3 OMIT 2 5 4 OMIT 2 6 1 OMIT 2 6 5 OMIT 2 14 11 OMIT 3 -5 3 OMIT 3 -1 3 OMIT 3 -1 4 OMIT 3 3 3 OMIT 3 4 0 OMIT 3 5 2 OMIT 3 5 8 OMIT 3 6 0 OMIT 3 6 3 OMIT 4 0 7 OMIT 4 2 0 OMIT 4 3 7 OMIT 4 4 0 OMIT 4 5 3 OMIT 4 5 6 OMIT 4 6 2 OMIT 4 6 4 OMIT 4 14 2 OMIT 5 2 6 OMIT 5 2 8 OMIT 5 4 3 REM REM REM WGHT 0.111400 6.271600 FVAR 0.45931 0.92086 0.67221 PART 43 BR3 3 0.585324 0.737934 0.508921 11.00000 0.09384 0.08272 = 0.08158 -0.02861 -0.03096 -0.01127 BR1 3 0.898752 0.529055 0.885153 11.00000 0.06998 0.11674 = 0.05194 -0.01390 -0.01219 -0.03243 PART 1 BR2 3 0.452612 0.422336 0.655137 21.00000 0.06870 0.08715 = 0.10759 -0.03830 -0.03635 0.01243 PART 0 CU1 4 0.760947 0.540842 0.774284 11.00000 0.05470 0.05065 = 0.04880 -0.01448 -0.00782 -0.01003 N6 5 0.429385 0.732924 0.759484 11.00000 0.04730 0.05627 = 0.05234 -0.01341 -0.00747 -0.00484 N5 5 0.596270 0.633429 0.769928 11.00000 0.05300 0.04471 = 0.05516 -0.01253 -0.00288 -0.00947 C3 1 0.651534 0.932412 0.680375 11.00000 0.06241 0.10702 = 0.03296 -0.02432 -0.00102 -0.04909 AFIX 43 H3 2 0.632399 0.932536 0.745886 11.00000 -1.20000 AFIX 0 N1 5 0.863619 0.656169 0.661333 11.00000 0.05088 0.05209 = 0.05814 -0.01628 -0.01232 -0.00423 N4 5 0.644603 0.428608 0.878213 11.00000 0.06774 0.04839 = 0.04729 -0.01511 -0.01477 -0.00731 N2 5 0.772214 0.470793 0.660762 11.00000 0.05720 0.05366 = 0.04646 -0.01544 -0.01203 -0.00035 N3 5 0.760018 0.404295 0.542319 11.00000 0.05647 0.06359 = 0.05392 -0.02603 -0.01790 0.00459 C1 1 0.392715 0.628246 0.825161 11.00000 0.05023 0.05957 = 0.04109 -0.01711 -0.00860 -0.01116 C2 1 0.264810 0.612732 0.866612 11.00000 0.05201 0.08592 = 0.04571 -0.02001 -0.00168 -0.01304 AFIX 43 H2 2 0.235116 0.543375 0.909202 11.00000 -1.20000 AFIX 0 C36 1 0.187807 0.697709 0.844280 11.00000 0.05233 0.10586 = 0.06055 -0.02883 -0.00316 -0.00440 AFIX 43 H36 2 0.104981 0.687186 0.873328 11.00000 -1.20000 AFIX 0 C4 1 0.228685 0.801856 0.778425 11.00000 0.06089 0.09224 = 0.07308 -0.02851 -0.01733 0.01124 AFIX 43 H4 2 0.172752 0.859291 0.763349 11.00000 -1.20000 AFIX 0 C5 1 0.348737 0.820334 0.736208 11.00000 0.06252 0.06558 = 0.07046 -0.01516 -0.01647 0.00467 AFIX 43 H5 2 0.376374 0.889945 0.692681 11.00000 -1.20000 AFIX 0 C6 1 0.551352 0.732214 0.726931 11.00000 0.05097 0.04694 = 0.06677 -0.00948 -0.00643 -0.00800 C7 1 0.497240 0.567522 0.832049 11.00000 0.05231 0.04808 = 0.04717 -0.01632 -0.00460 -0.01274 C8 1 0.617136 0.832450 0.653128 11.00000 0.05962 0.05309 = 0.05935 -0.00704 -0.00937 -0.01014 C9 1 0.638510 0.846058 0.553430 11.00000 0.05423 0.07243 = 0.06424 -0.01492 -0.01330 -0.00216 C10 1 0.697526 0.941396 0.481169 11.00000 0.06960 0.06784 = 0.05701 -0.00635 -0.01117 -0.00665 AFIX 43 H10 2 0.712441 0.949697 0.413545 11.00000 -1.20000 AFIX 0 C11 1 0.732087 1.020686 0.512159 11.00000 0.09282 0.06426 = 0.08226 -0.00898 -0.00968 -0.01654 AFIX 43 H11 2 0.774728 1.082455 0.465528 11.00000 -1.20000 AFIX 0 C12 1 0.705120 1.011409 0.611760 11.00000 0.10510 0.06299 = 0.09434 -0.02734 -0.01859 -0.01773 AFIX 43 H12 2 0.729223 1.069306 0.628643 11.00000 -1.20000 AFIX 0 C13 1 0.905978 0.746627 0.669861 11.00000 0.06138 0.05807 = 0.07248 -0.02376 -0.01115 -0.00924 AFIX 43 H13 2 0.893271 0.754521 0.732562 11.00000 -1.20000 AFIX 0 C14 1 0.968064 0.828533 0.587948 11.00000 0.05886 0.05692 = 0.09203 -0.02171 -0.00587 -0.01274 AFIX 43 H14 2 0.995646 0.891566 0.595007 11.00000 -1.20000 AFIX 0 C15 1 0.988411 0.815623 0.496281 11.00000 0.05757 0.07052 = 0.07830 -0.00777 -0.00190 -0.01524 AFIX 43 H15 2 1.030580 0.869982 0.440466 11.00000 -1.20000 AFIX 0 C16 1 0.947540 0.724291 0.486462 11.00000 0.05843 0.07671 = 0.06066 -0.01182 -0.00750 -0.01047 AFIX 43 H16 2 0.961307 0.715428 0.424095 11.00000 -1.20000 AFIX 0 C17 1 0.883791 0.642423 0.571556 11.00000 0.04303 0.05513 = 0.05752 -0.01525 -0.01287 0.00149 C18 1 0.524735 0.455155 0.891981 11.00000 0.06360 0.05048 = 0.03951 -0.01575 -0.00945 -0.01384 C19 1 0.677990 0.327121 0.931496 11.00000 0.08356 0.04962 = 0.06199 -0.01246 -0.02217 -0.00293 AFIX 43 H19 2 0.760769 0.308963 0.923004 11.00000 -1.20000 AFIX 0 C20 1 0.595579 0.249318 0.997692 11.00000 0.10171 0.05107 = 0.05666 -0.01125 -0.01739 -0.01306 AFIX 43 H20 2 0.621904 0.180185 1.034285 11.00000 -1.20000 AFIX 0 C21 1 0.475441 0.274842 1.008836 11.00000 0.09670 0.05637 = 0.05538 -0.00809 -0.00666 -0.02593 AFIX 43 H21 2 0.417793 0.221919 1.051392 11.00000 -1.20000 AFIX 0 C22 1 0.437864 0.378415 0.957746 11.00000 0.07694 0.05723 = 0.05294 -0.01154 -0.00347 -0.01930 AFIX 43 H22 2 0.355232 0.397042 0.967020 11.00000 -1.20000 AFIX 0 C23 1 0.834373 0.543191 0.569470 11.00000 0.05081 0.05719 = 0.05061 -0.01633 -0.01311 0.00288 C24 1 0.827161 0.500867 0.494997 11.00000 0.04610 0.06815 = 0.04526 -0.02070 -0.01639 0.01098 C25 1 0.727905 0.387408 0.642630 11.00000 0.06143 0.05005 = 0.05623 -0.02064 -0.01958 0.00419 C26 1 0.869662 0.531978 0.389455 11.00000 0.05709 0.09532 = 0.05349 -0.02498 -0.01124 0.00600 AFIX 43 H26 2 0.915571 0.596193 0.354327 11.00000 -1.20000 AFIX 0 C27 1 0.841374 0.465306 0.341249 11.00000 0.08061 0.11319 = 0.05488 -0.04151 -0.01809 0.01627 AFIX 43 H27 2 0.868647 0.484304 0.272474 11.00000 -1.20000 AFIX 0 C28 1 0.771938 0.368739 0.393682 11.00000 0.07818 0.09632 = 0.07230 -0.05180 -0.02819 0.01668 AFIX 43 H28 2 0.754651 0.324889 0.358629 11.00000 -1.20000 AFIX 0 C29 1 0.729448 0.337284 0.492892 11.00000 0.07360 0.07861 = 0.06932 -0.04162 -0.03203 0.01170 AFIX 43 H29 2 0.681925 0.273829 0.526890 11.00000 -1.20000 AFIX 0 PART 1 C30 1 0.657445 0.292132 0.712974 21.00000 0.07740 0.04820 = 0.05368 -0.02281 -0.01865 0.00117 C31 1 0.530883 0.293671 0.723994 21.00000 0.07773 0.05805 = 0.06991 -0.03051 -0.01279 -0.01017 C32 1 0.457767 0.200898 0.787011 21.00000 0.11000 0.06972 = 0.09617 -0.03091 -0.01075 -0.03296 AFIX 43 H32 2 0.373215 0.203237 0.792406 21.00000 -1.20000 AFIX 0 C33 1 0.513005 0.107396 0.840103 21.00000 0.14849 0.05865 = 0.08951 -0.02666 -0.01027 -0.02409 AFIX 43 H33 2 0.466075 0.046380 0.883213 21.00000 -1.20000 AFIX 0 C34 1 0.638941 0.104836 0.828863 21.00000 0.15716 0.05215 = 0.07786 -0.01915 -0.02597 0.00088 AFIX 43 H34 2 0.675334 0.040730 0.864759 21.00000 -1.20000 AFIX 0 C35 1 0.714861 0.194880 0.765509 21.00000 0.12285 0.05380 = 0.06016 -0.02082 -0.03949 0.00995 AFIX 43 H35 2 0.799613 0.190503 0.758508 21.00000 -1.20000 AFIX 0 PART 2 BR2A 3 0.815154 0.192058 0.760625 -21.00000 0.06750 0.06560 = 0.06369 -0.01432 -0.00685 0.00981 C30A 1 0.618557 0.321211 0.700779 -21.00000 0.08606 0.05393 = 0.05622 -0.02884 -0.01057 -0.01104 C31A 1 0.646996 0.217203 0.763930 -21.00000 0.08963 0.04947 = 0.06386 -0.03212 -0.01554 -0.01227 C32A 1 0.559065 0.137895 0.829012 -21.00000 0.10806 0.06076 = 0.07828 -0.02109 -0.01176 -0.01988 AFIX 43 H32A 2 0.582184 0.072358 0.873736 -21.00000 -1.20000 AFIX 0 C33A 1 0.438079 0.160628 0.824181 -21.00000 0.10495 0.06090 = 0.08639 -0.02403 -0.01040 -0.02491 AFIX 43 H33A 2 0.377360 0.109324 0.863953 -21.00000 -1.20000 AFIX 0 C34A 1 0.408130 0.261146 0.759139 -21.00000 0.09762 0.06430 = 0.08453 -0.02538 -0.01433 -0.02421 AFIX 43 H34A 2 0.326091 0.274409 0.755276 -21.00000 -1.20000 AFIX 0 C35A 1 0.493879 0.345080 0.698135 -21.00000 0.08963 0.04947 = 0.06386 -0.03212 -0.01554 -0.01227 AFIX 43 H35A 2 0.469160 0.413039 0.658029 -21.00000 -1.20000 AFIX 0 PART 1 BR4 3 1.065072 0.173430 0.799808 31.00000 0.33761 0.13104 = 0.17266 0.03184 -0.16977 -0.10633 PART 2 BR4A 3 0.990855 0.003949 0.751442 -31.00000 0.18742 0.27651 = 0.13140 -0.00626 -0.01010 0.13300 HKLF 4 REM 107_2CuBr_0m_a.res in P-1 REM wR2 = 0.2255, GooF = S = 1.086, Restrained GooF = 1.024 for all data REM R1 = 0.0647 for 4488 Fo > 4sig(Fo) and 0.0992 for all 6637 data REM 492 parameters refined using 971 restraints END WGHT 0.1113 6.2842 REM Highest difference peak 1.322, deepest hole -1.017, 1-sigma level 0.113 Q1 1 0.6142 0.9669 0.6759 11.00000 0.05 1.32 Q2 1 1.1278 0.1184 0.7593 11.00000 0.05 1.18 Q3 1 1.0230 0.1847 0.8132 11.00000 0.05 1.16 Q4 1 0.9138 -0.0764 0.8134 11.00000 0.05 0.91 Q5 1 0.9952 -0.0400 0.7214 11.00000 0.05 0.91 ; _shelx_res_checksum 74841 _shelx_fab_file ; -13 -1 1 1.4079 0.0967 -13 0 1 -0.1208 -0.1100 -13 1 1 0.6103 0.0681 -13 2 1 0.7037 0.0718 -12 -5 1 -0.4050 0.0151 -12 -4 1 0.0106 -0.0955 -12 -4 2 0.1635 -0.0648 -12 -3 1 -1.5904 0.0750 -12 -3 2 -0.9468 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-0.1061 11 -7 3 0.8240 -0.0417 11 -7 4 1.0135 0.0672 11 -7 5 1.0590 0.1109 11 -6 0 -0.4652 0.0693 11 -6 1 -0.1828 0.1626 11 -6 2 0.1549 0.1633 11 -6 3 0.3445 0.0511 11 -6 4 0.3161 -0.0621 11 -6 5 0.2178 -0.0529 11 -6 6 0.2141 0.0623 11 -5 0 0.7338 -0.0856 11 -5 1 0.7247 -0.1688 11 -5 2 0.4666 -0.1433 11 -5 3 -0.0150 -0.0156 11 -5 4 -0.5206 0.0948 11 -5 5 -0.7991 0.0840 11 -5 6 -0.7599 -0.0217 11 -5 7 -0.5357 -0.1078 11 -5 8 -0.3134 -0.1079 11 -4 0 0.1660 0.1596 11 -4 1 0.3203 0.2137 11 -4 2 0.2832 0.1242 11 -4 3 0.0644 -0.0228 11 -4 4 -0.0885 -0.0702 11 -4 5 0.0449 0.0269 11 -4 6 0.3611 0.1456 11 -4 7 0.5433 0.1429 11 -4 8 0.4505 0.0233 11 -4 9 0.2607 -0.0801 11 -3 0 -0.2367 -0.2148 11 -3 1 -0.5449 -0.2418 11 -3 2 -1.0127 -0.1404 11 -3 3 -1.2366 0.0087 11 -3 4 -0.8660 0.0794 11 -3 5 -0.0122 0.0367 11 -3 6 0.8258 -0.0328 11 -3 7 1.2367 -0.0308 11 -3 8 1.2211 0.0443 11 -3 9 1.0351 0.1164 11 -3 10 0.8339 0.1325 11 -2 0 0.5597 0.2501 11 -2 1 0.8056 0.2035 11 -2 2 0.6377 0.0279 11 -2 3 0.2189 -0.1363 11 -2 4 -0.0724 -0.1537 11 -2 5 -0.0143 -0.0405 11 -2 6 0.3053 0.0648 11 -2 7 0.6319 0.0656 11 -2 8 0.7482 0.0045 11 -2 9 0.5748 -0.0124 11 -2 10 0.1956 0.0485 11 -2 11 -0.1771 0.1201 11 -1 0 0.3499 -0.1836 11 -1 1 0.3294 -0.1242 11 -1 2 0.4716 0.0244 11 -1 3 0.7772 0.1432 11 -1 4 0.9631 0.1332 11 -1 5 0.7932 0.0255 11 -1 6 0.3427 -0.0561 11 -1 7 -0.1239 -0.0364 11 -1 8 -0.4756 0.0402 11 -1 9 -0.7898 0.0827 11 -1 10 -1.0933 0.0623 11 -1 11 -1.1854 0.0256 11 0 0 -0.0196 0.2635 11 0 1 -0.1338 0.1554 11 0 2 -0.4938 -0.0313 11 0 3 -0.7605 -0.1393 11 0 4 -0.6033 -0.0922 11 0 5 -0.0336 0.0202 11 0 6 0.5435 0.0513 11 0 7 0.6169 -0.0319 11 0 8 0.0149 -0.1223 11 0 9 -0.8653 -0.1128 11 0 10 -1.3396 -0.0180 11 0 11 -1.0465 0.0593 11 0 12 -0.2776 0.0545 11 1 0 -0.2107 -0.2591 11 1 1 -0.0071 -0.1176 11 1 2 0.1513 0.0780 11 1 3 -0.0404 0.1714 11 1 4 -0.4446 0.1073 11 1 5 -0.6351 -0.0101 11 1 6 -0.3613 -0.0476 11 1 7 0.1963 0.0063 11 1 8 0.6467 0.0547 11 1 9 0.8114 0.0340 11 1 10 0.8472 -0.0119 11 1 11 0.9410 -0.0043 11 1 12 0.9982 0.0652 11 2 0 0.6761 0.0976 11 2 1 0.4654 -0.0721 11 2 2 0.1633 -0.2301 11 2 3 -0.0095 -0.2447 11 2 4 -0.0479 -0.1232 11 2 5 -0.1030 -0.0070 11 2 6 -0.2790 -0.0039 11 2 7 -0.4665 -0.0731 11 2 8 -0.3836 -0.1019 11 2 9 0.1349 -0.0577 11 2 10 0.8627 -0.0149 11 2 11 1.2937 -0.0399 11 2 12 1.1164 -0.1027 11 3 0 -0.1921 -0.0582 11 3 1 0.3271 0.1247 11 3 2 0.2433 0.2747 11 3 3 -0.2404 0.2659 11 3 4 -0.6494 0.1327 11 3 5 -0.6448 0.0169 11 3 6 -0.2185 -0.0032 11 3 7 0.3789 0.0218 11 3 8 0.8487 0.0114 11 3 9 1.0428 -0.0386 11 3 10 1.0160 -0.0764 11 3 11 0.9047 -0.0829 11 3 12 0.7830 -0.0913 11 3 13 0.6565 -0.1252 11 4 0 -0.1589 0.0499 11 4 1 -0.0309 -0.1222 11 4 2 -0.0471 -0.2184 11 4 3 -0.2644 -0.1513 11 4 4 -0.5070 -0.0085 11 4 5 -0.5211 0.0629 11 4 6 -0.2189 0.0310 11 4 7 0.2731 -0.0126 11 4 8 0.7367 0.0053 11 4 9 0.9827 0.0507 11 4 10 0.9388 0.0504 11 4 11 0.7170 -0.0020 11 4 12 0.5465 -0.0454 11 4 13 0.5407 -0.0377 11 5 0 0.3766 0.0550 11 5 1 0.4590 0.2274 11 5 2 0.1743 0.2792 11 5 3 -0.1656 0.1589 11 5 4 -0.3724 -0.0146 11 5 5 -0.4150 -0.0959 11 5 6 -0.3719 -0.0597 11 5 7 -0.3689 0.0109 11 5 8 -0.4611 0.0394 11 5 9 -0.5550 0.0189 11 5 10 -0.5276 -0.0205 11 5 11 -0.4270 -0.0568 11 5 12 -0.4392 -0.0785 11 5 13 -0.6193 -0.0728 11 6 0 -0.3274 -0.1984 11 6 1 -0.1979 -0.3354 11 6 2 -0.1996 -0.2917 11 6 3 -0.1502 -0.1158 11 6 4 -0.0100 0.0281 11 6 5 0.0051 0.0475 11 6 6 -0.2503 -0.0014 11 6 7 -0.5515 -0.0178 11 6 8 -0.5225 0.0197 11 6 9 -0.1083 0.0538 11 6 10 0.3473 0.0402 11 6 11 0.5035 -0.0050 11 6 12 0.3494 -0.0414 11 7 0 0.5964 0.1236 11 7 1 0.2607 0.2446 11 7 2 -0.1305 0.1943 11 7 3 -0.5174 0.0473 11 7 4 -0.7777 -0.0471 11 7 5 -0.7451 -0.0342 11 7 6 -0.3654 0.0143 11 7 7 0.2471 0.0143 11 7 8 0.8992 -0.0349 11 7 9 1.3866 -0.0729 11 7 10 1.5174 -0.0605 11 7 11 1.2394 -0.0134 11 7 12 0.7884 0.0294 11 8 0 -0.0101 -0.2125 11 8 1 -0.2247 -0.1638 11 8 2 -0.3539 -0.0288 11 8 3 -0.2893 0.0842 11 8 4 -0.1651 0.0975 11 8 5 -0.0751 0.0402 11 8 6 0.1782 -0.0020 11 8 7 0.8002 0.0130 11 8 8 1.5462 0.0514 11 8 9 1.8410 0.0563 11 8 10 1.4326 0.0112 11 8 11 0.7126 -0.0495 11 9 2 -1.3365 -0.0039 11 9 3 -0.8500 -0.0933 11 9 4 0.0615 -0.1014 11 9 5 1.0211 -0.0724 11 9 6 1.5748 -0.0600 11 9 7 1.5511 -0.0611 11 9 8 1.1510 -0.0393 11 9 9 0.6908 0.0100 11 9 10 0.3543 0.0470 11 10 6 0.2004 0.1166 11 10 7 0.0676 0.1278 12 -6 0 -0.3752 0.0547 12 -6 1 0.1158 0.1148 12 -6 2 0.5947 0.1478 12 -6 3 0.7306 0.1028 12 -5 0 0.5269 0.0611 12 -5 1 0.9713 0.0054 12 -5 2 1.0336 -0.0447 12 -5 3 0.5894 -0.0310 12 -5 4 -0.0750 0.0407 12 -5 5 -0.5171 0.0900 12 -4 0 0.0064 -0.0335 12 -4 1 0.1928 0.0361 12 -4 2 0.1419 0.0644 12 -4 3 -0.0114 0.0275 12 -4 4 -0.0539 -0.0138 12 -4 5 0.1359 0.0214 12 -4 6 0.5122 0.1283 12 -4 7 0.9114 0.2079 12 -3 0 0.4027 -0.1419 12 -3 1 0.3552 -0.1919 12 -3 2 -0.0015 -0.1680 12 -3 3 -0.3716 -0.0751 12 -3 4 -0.3982 0.0176 12 -3 5 0.0112 0.0437 12 -3 6 0.6512 0.0147 12 -3 7 1.2156 0.0026 12 -3 8 1.4729 0.0456 12 -2 0 0.8064 0.1122 12 -2 1 0.8510 0.1761 12 -2 2 0.9966 0.1609 12 -2 3 1.0335 0.0701 12 -2 4 0.7826 -0.0192 12 -2 5 0.4196 -0.0319 12 -2 6 0.3355 0.0222 12 -2 7 0.6512 0.0634 12 -2 8 0.9913 0.0403 12 -2 9 0.8662 -0.0137 12 -1 0 0.6944 -0.0824 12 -1 1 0.2478 -0.0752 12 -1 2 -0.0575 -0.0336 12 -1 3 -0.0388 0.0221 12 -1 4 0.2240 0.0398 12 -1 5 0.5364 -0.0052 12 -1 6 0.7384 -0.0710 12 -1 7 0.7197 -0.0918 12 -1 8 0.4259 -0.0556 12 -1 9 -0.0570 -0.0142 12 0 0 -0.8699 0.1174 12 0 1 -0.7547 0.1224 12 0 2 -0.6889 0.0683 12 0 3 -0.8646 -0.0235 12 0 4 -0.9562 -0.0734 12 0 5 -0.5253 -0.0361 12 0 6 0.3735 0.0328 12 0 7 1.1228 0.0369 12 0 8 1.1445 -0.0442 12 0 9 0.5062 -0.1316 12 0 10 -0.1705 -0.1445 12 1 0 -0.4279 -0.1442 12 1 1 -0.8200 -0.1502 12 1 2 -0.6465 -0.0923 12 1 3 -0.2262 -0.0012 12 1 4 0.0456 0.0519 12 1 5 0.0330 0.0427 12 1 6 -0.0994 0.0232 12 1 7 -0.0752 0.0455 12 1 8 0.2606 0.0861 12 1 9 0.7972 0.0777 12 1 10 1.2059 0.0045 12 1 11 1.1971 -0.0705 12 2 0 0.6769 0.1083 12 2 1 0.7159 0.1260 12 2 2 0.3624 0.0684 12 2 3 -0.0565 -0.0182 12 2 4 -0.2693 -0.0477 12 2 5 -0.2773 -0.0110 12 2 6 -0.2462 0.0131 12 2 7 -0.2539 -0.0311 12 2 8 -0.1948 -0.0997 12 2 9 0.0582 -0.1131 12 2 10 0.4369 -0.0647 12 2 11 0.6939 -0.0263 12 3 0 -1.4878 -0.1136 12 3 1 -0.8334 -0.1005 12 3 2 -0.2524 -0.0058 12 3 3 -0.1974 0.1013 12 3 4 -0.5781 0.1352 12 3 5 -0.9220 0.0960 12 3 6 -0.8101 0.0513 12 3 7 -0.1956 0.0355 12 3 8 0.5752 0.0172 12 3 9 1.0335 -0.0320 12 3 10 0.9710 -0.0806 12 3 11 0.6078 -0.0791 12 4 0 -0.4277 0.1229 12 4 1 -0.8798 0.0631 12 4 2 -1.1095 -0.0728 12 4 3 -1.0726 -0.1772 12 4 4 -0.8426 -0.1733 12 4 5 -0.5161 -0.0999 12 4 6 -0.2077 -0.0446 12 4 7 -0.0191 -0.0318 12 4 8 0.0550 -0.0162 12 4 9 0.1235 0.0318 12 4 10 0.2475 0.0799 12 4 11 0.3518 0.0841 12 5 0 0.2023 -0.0769 12 5 1 0.4744 -0.0241 12 5 2 0.3028 0.0932 12 5 3 -0.0676 0.1519 12 5 4 -0.3823 0.1031 12 5 5 -0.5823 0.0142 12 5 6 -0.6892 -0.0308 12 5 7 -0.6698 -0.0230 12 5 8 -0.4963 -0.0046 12 5 9 -0.2463 0.0048 12 5 10 -0.0601 0.0190 12 5 11 -0.0289 0.0401 12 6 0 -0.0416 -0.0122 12 6 1 0.1012 -0.1391 12 6 2 0.2149 -0.2450 12 6 3 0.1974 -0.2198 12 6 4 0.0896 -0.0786 12 6 5 -0.0606 0.0570 12 6 6 -0.2251 0.0945 12 6 7 -0.2685 0.0522 12 6 8 0.0048 0.0091 12 6 9 0.5532 0.0088 12 6 10 0.9927 0.0313 12 7 2 0.2518 0.1199 12 7 3 -0.2542 0.1068 12 7 4 -0.6442 0.0550 12 7 5 -0.6588 0.0352 12 7 6 -0.0944 0.0520 12 7 7 0.8678 0.0579 12 7 8 1.6566 0.0285 12 7 9 1.7857 -0.0100 12 8 4 -0.3113 0.0710 12 8 5 0.0439 0.0470 12 8 6 0.3739 -0.0463 12 8 7 0.5995 -0.1142 12 8 8 0.7197 -0.1015 13 -3 0 0.0329 -0.0733 13 -3 1 0.0008 -0.0945 13 -3 2 0.1260 -0.0517 13 -3 3 0.2534 0.0286 13 -3 4 0.2094 0.0866 13 -2 0 0.4281 0.0002 13 -2 1 0.1535 0.0684 13 -2 2 0.1939 0.0972 13 -2 3 0.4078 0.0646 13 -2 4 0.4123 -0.0082 13 -2 5 0.1060 -0.0615 13 -2 6 -0.1912 -0.0527 13 -1 0 0.6500 -0.1162 13 -1 1 0.5142 -0.1124 13 -1 2 0.1310 -0.0805 13 -1 3 -0.3056 -0.0521 13 -1 4 -0.4646 -0.0458 13 -1 5 -0.2029 -0.0636 13 -1 6 0.2640 -0.0901 13 -1 7 0.5589 -0.0976 13 0 0 -0.5719 0.1049 13 0 1 -0.5918 0.0785 13 0 2 -0.3071 0.0524 13 0 3 -0.0422 0.0285 13 0 4 0.0561 0.0140 13 0 5 0.1036 0.0314 13 0 6 0.2548 0.0829 13 0 7 0.5003 0.1241 13 1 0 1.0776 -0.0574 13 1 1 0.4221 -0.0176 13 1 2 0.0361 0.0003 13 1 3 0.2183 0.0087 13 1 4 0.6711 0.0166 13 1 5 0.8271 0.0152 13 1 6 0.4496 0.0097 13 1 7 -0.1190 0.0298 13 1 8 -0.3159 0.0860 13 2 0 0.4525 -0.0153 13 2 1 0.9385 -0.0073 13 2 2 1.0472 0.0242 13 2 3 0.7495 0.0364 13 2 4 0.2761 0.0246 13 2 5 -0.0924 0.0177 13 2 6 -0.1992 0.0189 13 2 7 -0.0756 -0.0046 13 2 8 0.0968 -0.0635 13 3 0 -1.5234 -0.0603 13 3 1 -1.6461 -0.0933 13 3 2 -1.1365 -0.1207 13 3 3 -0.4559 -0.0988 13 3 4 -0.0470 -0.0447 13 3 5 0.0198 -0.0011 13 3 6 -0.0271 0.0216 13 3 7 0.0375 0.0382 13 3 8 0.2273 0.0430 13 4 1 -0.3108 0.1135 13 4 2 -0.7787 0.1209 13 4 3 -0.8289 0.0509 13 4 4 -0.4388 -0.0383 13 4 5 0.1201 -0.0833 13 4 6 0.5130 -0.0843 13 4 7 0.5440 -0.0764 13 4 8 0.2561 -0.0654 13 5 3 0.8272 -0.0022 13 5 4 0.6429 0.0575 13 5 5 0.2522 0.0777 13 5 6 -0.1894 0.0652 13 5 7 -0.4279 0.0415 0 0 0 0.0 0.0 ; _shelx_fab_checksum 2595 _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 Br3 Br 0.58532(10) 0.73793(8) 0.50892(7) 0.0830(3) Uani 1 1 d . U . A 43 Br1 Br 0.89875(8) 0.52906(9) 0.88515(6) 0.0816(3) Uani 1 1 d . . . B 43 Br2 Br 0.45261(9) 0.42234(9) 0.65514(9) 0.0840(4) Uani 0.921(3) 1 d D U P C 1 Cu1 Cu 0.76095(8) 0.54084(7) 0.77428(6) 0.0518(3) Uani 1 1 d . U . . . N6 N 0.4294(5) 0.7329(5) 0.7595(4) 0.0533(13) Uani 1 1 d . U . . . N5 N 0.5963(5) 0.6334(5) 0.7699(4) 0.0528(13) Uani 1 1 d . U . . . C3 C 0.6515(6) 0.9324(7) 0.6804(5) 0.066(2) Uani 1 1 d . U . . . H3 H 0.632399 0.932536 0.745886 0.079 Uiso 1 1 calc R U . . . N1 N 0.8636(5) 0.6562(5) 0.6613(5) 0.0538(13) Uani 1 1 d . U . . . N4 N 0.6446(6) 0.4286(5) 0.8782(4) 0.0538(13) Uani 1 1 d . U . . . N2 N 0.7722(5) 0.4708(5) 0.6608(4) 0.0525(13) Uani 1 1 d . U . . . N3 N 0.7600(6) 0.4043(5) 0.5423(4) 0.0555(14) Uani 1 1 d . U . . . C1 C 0.3927(6) 0.6282(6) 0.8252(5) 0.0497(14) Uani 1 1 d . U . . . C2 C 0.2648(7) 0.6127(8) 0.8666(6) 0.0623(18) Uani 1 1 d . U . . . H2 H 0.235116 0.543375 0.909202 0.075 Uiso 1 1 calc R U . . . C36 C 0.1878(8) 0.6977(9) 0.8443(6) 0.074(2) Uani 1 1 d . U . . . H36 H 0.104981 0.687186 0.873328 0.088 Uiso 1 1 calc R U . . . C4 C 0.2287(8) 0.8019(9) 0.7784(7) 0.075(2) Uani 1 1 d . U . . . H4 H 0.172752 0.859291 0.763349 0.090 Uiso 1 1 calc R U . . . C5 C 0.3487(8) 0.8203(7) 0.7362(6) 0.068(2) Uani 1 1 d . U . . . H5 H 0.376374 0.889945 0.692681 0.081 Uiso 1 1 calc R U . . . C6 C 0.5514(7) 0.7322(6) 0.7269(6) 0.0578(17) Uani 1 1 d . U . . . C7 C 0.4972(6) 0.5675(6) 0.8320(5) 0.0493(14) Uani 1 1 d . U . . . C8 C 0.6171(7) 0.8325(6) 0.6531(6) 0.0603(18) Uani 1 1 d . U . . . C9 C 0.6385(7) 0.8461(7) 0.5534(6) 0.0654(19) Uani 1 1 d . U . . . C10 C 0.6975(7) 0.9414(7) 0.4812(6) 0.069(2) Uani 1 1 d . U . . . H10 H 0.712441 0.949697 0.413545 0.082 Uiso 1 1 calc R U . . . C11 C 0.7321(8) 1.0207(8) 0.5122(8) 0.084(2) Uani 1 1 d . U . . . H11 H 0.774728 1.082455 0.465528 0.101 Uiso 1 1 calc R U . . . C12 C 0.7051(7) 1.0114(7) 0.6118(8) 0.087(3) Uani 1 1 d . U . . . H12 H 0.729223 1.069306 0.628643 0.104 Uiso 1 1 calc R U . . . C13 C 0.9060(7) 0.7466(7) 0.6699(6) 0.0633(19) Uani 1 1 d . U . . . H13 H 0.893271 0.754521 0.732562 0.076 Uiso 1 1 calc R U . . . C14 C 0.9681(8) 0.8285(7) 0.5879(7) 0.071(2) Uani 1 1 d . U . . . H14 H 0.995646 0.891566 0.595007 0.085 Uiso 1 1 calc R U . . . C15 C 0.9884(8) 0.8156(8) 0.4963(7) 0.074(2) Uani 1 1 d . U . . . H15 H 1.030580 0.869982 0.440466 0.089 Uiso 1 1 calc R U . . . C16 C 0.9475(7) 0.7243(7) 0.4865(6) 0.068(2) Uani 1 1 d . U . . . H16 H 0.961307 0.715428 0.424095 0.082 Uiso 1 1 calc R U . . . C17 C 0.8838(6) 0.6424(6) 0.5716(6) 0.0525(15) Uani 1 1 d . U . . . C18 C 0.5247(7) 0.4552(6) 0.8920(5) 0.0504(15) Uani 1 1 d . U . . . C19 C 0.6780(9) 0.3271(6) 0.9315(6) 0.0653(19) Uani 1 1 d . U . . . H19 H 0.760769 0.308963 0.923004 0.078 Uiso 1 1 calc R U . . . C20 C 0.5956(9) 0.2493(7) 0.9977(6) 0.071(2) Uani 1 1 d . U . . . H20 H 0.621904 0.180185 1.034285 0.085 Uiso 1 1 calc R U . . . C21 C 0.4754(9) 0.2748(7) 1.0088(6) 0.072(2) Uani 1 1 d . U . . . H21 H 0.417793 0.221919 1.051392 0.087 Uiso 1 1 calc R U . . . C22 C 0.4379(8) 0.3784(7) 0.9577(6) 0.0647(19) Uani 1 1 d . U . . . H22 H 0.355232 0.397042 0.967020 0.078 Uiso 1 1 calc R U . . . C23 C 0.8344(7) 0.5432(6) 0.5695(5) 0.0530(15) Uani 1 1 d . U . . . C24 C 0.8272(6) 0.5009(6) 0.4950(5) 0.0521(15) Uani 1 1 d . U . . . C25 C 0.7279(7) 0.3874(6) 0.6426(6) 0.0541(15) Uani 1 1 d D U . . . C26 C 0.8697(8) 0.5320(8) 0.3895(6) 0.069(2) Uani 1 1 d . U . . . H26 H 0.915571 0.596193 0.354327 0.083 Uiso 1 1 calc R U . . . C27 C 0.8414(9) 0.4653(9) 0.3412(7) 0.079(2) Uani 1 1 d . U . . . H27 H 0.868647 0.484304 0.272474 0.095 Uiso 1 1 calc R U . . . C28 C 0.7719(9) 0.3687(8) 0.3937(7) 0.075(2) Uani 1 1 d . U . . . H28 H 0.754651 0.324889 0.358629 0.090 Uiso 1 1 calc R U . . . C29 C 0.7294(8) 0.3373(8) 0.4929(6) 0.067(2) Uani 1 1 d . U . . . H29 H 0.681925 0.273829 0.526890 0.081 Uiso 1 1 calc R U . . . C30 C 0.6574(8) 0.2921(7) 0.7130(7) 0.0574(18) Uani 0.921(3) 1 d D U P C 1 C31 C 0.5309(9) 0.2937(7) 0.7240(7) 0.066(2) Uani 0.921(3) 1 d D U P C 1 C32 C 0.4578(12) 0.2009(10) 0.7870(10) 0.091(3) Uani 0.921(3) 1 d D U P C 1 H32 H 0.373215 0.203237 0.792406 0.109 Uiso 0.921(3) 1 calc R U P C 1 C33 C 0.5130(14) 0.1074(9) 0.8401(10) 0.099(3) Uani 0.921(3) 1 d D U P C 1 H33 H 0.466075 0.046380 0.883213 0.119 Uiso 0.921(3) 1 calc R U P C 1 C34 C 0.6389(14) 0.1048(9) 0.8289(9) 0.096(3) Uani 0.921(3) 1 d D U P C 1 H34 H 0.675334 0.040730 0.864759 0.115 Uiso 0.921(3) 1 calc R U P C 1 C35 C 0.7149(14) 0.1949(8) 0.7655(7) 0.076(2) Uani 0.921(3) 1 d D U P C 1 H35 H 0.799613 0.190503 0.758508 0.091 Uiso 0.921(3) 1 calc R U P C 1 Br2A Br 0.8152(11) 0.1921(9) 0.7606(8) 0.069(4) Uani 0.079(3) 1 d D U P C 2 C30A C 0.619(2) 0.321(5) 0.701(8) 0.063(9) Uani 0.079(3) 1 d D U P C 2 C31A C 0.647(2) 0.217(4) 0.764(6) 0.064(7) Uani 0.079(3) 1 d D U P C 2 C32A C 0.559(4) 0.138(7) 0.829(9) 0.083(11) Uani 0.079(3) 1 d D U P C 2 H32A H 0.582184 0.072358 0.873736 0.100 Uiso 0.079(3) 1 calc R U P C 2 C33A C 0.438(4) 0.161(7) 0.824(10) 0.084(12) Uani 0.079(3) 1 d D U P C 2 H33A H 0.377360 0.109324 0.863953 0.101 Uiso 0.079(3) 1 calc R U P C 2 C34A C 0.408(4) 0.261(6) 0.759(8) 0.081(12) Uani 0.079(3) 1 d D U P C 2 H34A H 0.326091 0.274409 0.755276 0.098 Uiso 0.079(3) 1 calc R U P C 2 C35A C 0.494(3) 0.345(5) 0.698(6) 0.064(7) Uani 0.079(3) 1 d D U P C 2 H35A H 0.469160 0.413039 0.658029 0.076 Uiso 0.079(3) 1 calc R U P C 2 Br4 Br 1.0651(4) 0.1734(2) 0.7998(2) 0.211(2) Uani 0.672(5) 1 d . . P D 1 Br4A Br 0.9909(7) 0.0039(8) 0.7514(5) 0.225(5) Uani 0.328(5) 1 d . . P D 2 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 Br3 0.0938(7) 0.0827(6) 0.0816(6) -0.0286(5) -0.0310(5) -0.0113(5) Br1 0.0700(6) 0.1167(8) 0.0519(5) -0.0139(5) -0.0122(4) -0.0324(5) Br2 0.0687(7) 0.0872(8) 0.1076(9) -0.0383(6) -0.0364(6) 0.0124(5) Cu1 0.0547(5) 0.0507(5) 0.0488(5) -0.0145(4) -0.0078(4) -0.0100(4) N6 0.047(3) 0.056(3) 0.052(3) -0.013(3) -0.007(2) -0.005(2) N5 0.053(3) 0.045(3) 0.055(3) -0.013(2) -0.003(3) -0.009(2) C3 0.062(4) 0.107(6) 0.033(3) -0.024(3) -0.001(3) -0.049(4) N1 0.051(3) 0.052(3) 0.058(3) -0.016(3) -0.012(3) -0.004(3) N4 0.068(3) 0.048(3) 0.047(3) -0.015(2) -0.015(3) -0.007(3) N2 0.057(3) 0.054(3) 0.046(3) -0.015(2) -0.012(2) 0.000(2) N3 0.056(3) 0.064(3) 0.054(3) -0.026(3) -0.018(3) 0.005(3) C1 0.050(3) 0.060(4) 0.041(3) -0.017(3) -0.009(3) -0.011(3) C2 0.052(4) 0.086(5) 0.046(4) -0.020(4) -0.002(3) -0.013(3) C36 0.052(4) 0.106(6) 0.061(5) -0.029(4) -0.003(4) -0.004(4) C4 0.061(4) 0.092(5) 0.073(5) -0.029(4) -0.017(4) 0.011(4) C5 0.063(4) 0.066(5) 0.070(5) -0.015(4) -0.016(4) 0.005(3) C6 0.051(3) 0.047(3) 0.067(4) -0.009(3) -0.006(3) -0.008(3) C7 0.052(3) 0.048(3) 0.047(4) -0.016(3) -0.005(3) -0.013(3) C8 0.060(4) 0.053(4) 0.059(4) -0.007(3) -0.009(3) -0.010(3) C9 0.054(4) 0.072(5) 0.064(4) -0.015(3) -0.013(3) -0.002(3) C10 0.070(5) 0.068(5) 0.057(4) -0.006(3) -0.011(4) -0.007(4) C11 0.093(6) 0.064(5) 0.082(5) -0.009(4) -0.010(5) -0.017(5) C12 0.105(7) 0.063(5) 0.094(5) -0.027(4) -0.019(5) -0.018(5) C13 0.061(4) 0.058(4) 0.072(5) -0.024(3) -0.011(4) -0.009(3) C14 0.059(5) 0.057(4) 0.092(5) -0.022(4) -0.006(4) -0.013(4) C15 0.058(5) 0.071(5) 0.078(5) -0.008(4) -0.002(4) -0.015(4) C16 0.058(5) 0.077(5) 0.061(4) -0.012(4) -0.007(3) -0.010(4) C17 0.043(4) 0.055(4) 0.058(4) -0.015(3) -0.013(3) 0.001(3) C18 0.064(4) 0.050(3) 0.040(3) -0.016(3) -0.009(3) -0.014(3) C19 0.084(5) 0.050(4) 0.062(5) -0.012(3) -0.022(4) -0.003(3) C20 0.102(5) 0.051(4) 0.057(4) -0.011(3) -0.017(4) -0.013(4) C21 0.097(5) 0.056(4) 0.055(4) -0.008(3) -0.007(4) -0.026(4) C22 0.077(5) 0.057(4) 0.053(4) -0.012(3) -0.003(4) -0.019(3) C23 0.051(4) 0.057(4) 0.051(3) -0.016(3) -0.013(3) 0.003(3) C24 0.046(4) 0.068(4) 0.045(3) -0.021(3) -0.016(3) 0.011(3) C25 0.061(4) 0.050(3) 0.056(3) -0.021(3) -0.020(3) 0.004(3) C26 0.057(4) 0.095(6) 0.053(4) -0.025(4) -0.011(3) 0.006(4) C27 0.081(6) 0.113(6) 0.055(4) -0.042(4) -0.018(4) 0.016(4) C28 0.078(5) 0.096(6) 0.072(4) -0.052(4) -0.028(4) 0.017(4) C29 0.074(5) 0.079(5) 0.069(4) -0.042(4) -0.032(4) 0.012(4) C30 0.077(4) 0.048(4) 0.054(4) -0.023(3) -0.019(4) 0.001(3) C31 0.078(5) 0.058(5) 0.070(5) -0.031(4) -0.013(4) -0.010(4) C32 0.110(7) 0.070(6) 0.096(8) -0.031(5) -0.011(6) -0.033(5) C33 0.148(8) 0.059(5) 0.090(7) -0.027(5) -0.010(7) -0.024(6) C34 0.157(8) 0.052(5) 0.078(6) -0.019(4) -0.026(7) 0.001(5) C35 0.123(8) 0.054(5) 0.060(5) -0.021(4) -0.039(6) 0.010(5) Br2A 0.068(8) 0.066(7) 0.064(7) -0.014(5) -0.007(5) 0.010(5) C30A 0.086(9) 0.054(12) 0.056(14) -0.029(11) -0.011(11) -0.011(9) C31A 0.090(9) 0.049(10) 0.064(11) -0.032(9) -0.016(10) -0.012(9) C32A 0.108(12) 0.061(15) 0.078(17) -0.021(14) -0.012(14) -0.020(12) C33A 0.105(12) 0.061(17) 0.09(2) -0.024(16) -0.010(17) -0.025(14) C34A 0.098(13) 0.064(16) 0.08(2) -0.025(15) -0.014(17) -0.024(13) C35A 0.090(9) 0.049(10) 0.064(11) -0.032(9) -0.016(10) -0.012(9) Br4 0.338(5) 0.131(2) 0.173(3) 0.0318(18) -0.170(3) -0.106(3) Br4A 0.187(6) 0.277(10) 0.131(5) -0.006(5) -0.010(4) 0.133(7) 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' 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 N5 Cu1 Br1 125.32(17) . . ? N1 Cu1 Br1 92.37(18) . . ? N1 Cu1 N5 95.6(2) . . ? N1 Cu1 N4 173.8(2) . . ? N1 Cu1 N2 80.7(2) . . ? N4 Cu1 Br1 93.72(17) . . ? N4 Cu1 N5 80.1(2) . . ? N4 Cu1 N2 96.1(2) . . ? N2 Cu1 Br1 130.76(17) . . ? N2 Cu1 N5 103.9(2) . . ? C5 N6 C1 122.9(6) . . ? C6 N6 C1 108.6(6) . . ? C6 N6 C5 128.4(7) . . ? C6 N5 Cu1 142.7(5) . . ? C6 N5 C7 106.7(6) . . ? C7 N5 Cu1 110.5(4) . . ? C8 C3 H3 121.2 . . ? C12 C3 H3 121.2 . . ? C12 C3 C8 117.5(7) . . ? C13 N1 Cu1 123.7(5) . . ? C13 N1 C17 119.8(7) . . ? C17 N1 Cu1 116.3(5) . . ? C18 N4 Cu1 117.6(5) . . ? C19 N4 Cu1 124.0(6) . . ? C19 N4 C18 118.4(7) . . ? C23 N2 Cu1 109.9(5) . . ? C25 N2 Cu1 141.5(5) . . ? C25 N2 C23 107.9(6) . . ? C24 N3 C29 123.9(7) . . ? C25 N3 C24 109.6(6) . . ? C25 N3 C29 126.5(7) . . ? N6 C1 C2 116.6(7) . . ? C7 C1 N6 105.6(6) . . ? C7 C1 C2 137.8(7) . . ? C1 C2 H2 120.0 . . ? C36 C2 C1 120.0(8) . . ? C36 C2 H2 120.0 . . ? C2 C36 H36 119.3 . . ? C2 C36 C4 121.5(8) . . ? C4 C36 H36 119.3 . . ? C36 C4 H4 119.6 . . ? C5 C4 C36 120.7(9) . . ? C5 C4 H4 119.6 . . ? N6 C5 H5 120.9 . . ? C4 C5 N6 118.2(8) . . ? C4 C5 H5 120.9 . . ? N6 C6 C8 121.1(7) . . ? N5 C6 N6 110.0(6) . . ? N5 C6 C8 128.8(7) . . ? N5 C7 C18 116.9(6) . . ? C1 C7 N5 109.0(6) . . ? C1 C7 C18 133.9(6) . . ? C6 C8 C3 123.9(7) . . ? C9 C8 C3 116.1(7) . . ? C9 C8 C6 119.7(7) . . ? C8 C9 Br3 120.5(6) . . ? C8 C9 C10 121.2(8) . . ? C10 C9 Br3 118.2(7) . . ? C9 C10 H10 120.7 . . ? C11 C10 C9 118.6(8) . . ? C11 C10 H10 120.7 . . ? C10 C11 H11 119.5 . . ? C10 C11 C12 121.0(9) . . ? C12 C11 H11 119.5 . . ? C3 C12 C11 125.2(9) . . ? C3 C12 H12 117.4 . . ? C11 C12 H12 117.4 . . ? N1 C13 H13 119.2 . . ? N1 C13 C14 121.6(8) . . ? C14 C13 H13 119.2 . . ? C13 C14 H14 120.5 . . ? C15 C14 C13 119.0(8) . . ? C15 C14 H14 120.5 . . ? C14 C15 H15 119.9 . . ? C16 C15 C14 120.2(8) . . ? C16 C15 H15 119.9 . . ? C15 C16 H16 120.3 . . ? C15 C16 C17 119.4(8) . . ? C17 C16 H16 120.3 . . ? N1 C17 C16 119.9(7) . . ? N1 C17 C23 115.9(6) . . ? C16 C17 C23 124.1(7) . . ? N4 C18 C7 114.5(6) . . ? N4 C18 C22 120.7(7) . . ? C22 C18 C7 124.8(7) . . ? N4 C19 H19 118.6 . . ? N4 C19 C20 122.9(8) . . ? C20 C19 H19 118.6 . . ? C19 C20 H20 120.7 . . ? C21 C20 C19 118.6(8) . . ? C21 C20 H20 120.7 . . ? C20 C21 H21 119.9 . . ? C20 C21 C22 120.3(8) . . ? C22 C21 H21 119.9 . . ? C18 C22 H22 120.4 . . ? C21 C22 C18 119.1(9) . . ? C21 C22 H22 120.4 . . ? N2 C23 C17 116.9(6) . . ? C24 C23 N2 108.2(6) . . ? C24 C23 C17 134.8(7) . . ? N3 C24 C23 105.7(6) . . ? N3 C24 C26 117.7(7) . . ? C23 C24 C26 136.6(8) . . ? N2 C25 N3 108.6(6) . . ? N2 C25 C30 128.5(7) . . ? N2 C25 C30A 126(5) . . ? N3 C25 C30 122.8(7) . . ? N3 C25 C30A 119(5) . . ? C24 C26 H26 120.8 . . ? C27 C26 C24 118.4(9) . . ? C27 C26 H26 120.8 . . ? C26 C27 H27 119.5 . . ? C26 C27 C28 121.0(8) . . ? C28 C27 H27 119.5 . . ? C27 C28 H28 118.9 . . ? C29 C28 C27 122.2(8) . . ? C29 C28 H28 118.9 . . ? N3 C29 H29 121.6 . . ? C28 C29 N3 116.7(9) . . ? C28 C29 H29 121.6 . . ? C31 C30 C25 119.1(7) . . ? C31 C30 C35 119.1(9) . . ? C35 C30 C25 121.7(9) . . ? C30 C31 Br2 119.8(7) . . ? C30 C31 C32 121.8(10) . . ? C32 C31 Br2 118.4(8) . . ? C31 C32 H32 120.4 . . ? C33 C32 C31 119.2(12) . . ? C33 C32 H32 120.4 . . ? C32 C33 H33 120.3 . . ? C32 C33 C34 119.3(11) . . ? C34 C33 H33 120.3 . . ? C33 C34 H34 118.5 . . ? C33 C34 C35 123.0(11) . . ? C35 C34 H34 118.5 . . ? C30 C35 H35 121.2 . . ? C34 C35 C30 117.5(12) . . ? C34 C35 H35 121.2 . . ? C31A C30A C25 113(2) . . ? C31A C30A C35A 117(2) . . ? C35A C30A C25 130(2) . . ? C30A C31A Br2A 114.4(18) . . ? C30A C31A C32A 124(2) . . ? C32A C31A Br2A 121(2) . . ? C31A C32A H32A 121.1 . . ? C33A C32A C31A 118(3) . . ? C33A C32A H32A 121.1 . . ? C32A C33A H33A 120.6 . . ? C32A C33A C34A 119(3) . . ? C34A C33A H33A 120.6 . . ? C33A C34A H34A 117.8 . . ? C33A C34A C35A 124(3) . . ? C35A C34A H34A 117.8 . . ? C30A C35A C34A 117(3) . . ? C30A C35A H35A 121.5 . . ? C34A C35A H35A 121.5 . . ? 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 Br3 C9 1.894(9) . ? Br1 Cu1 2.4158(12) . ? Br2 C31 1.880(10) . ? Cu1 N5 2.119(6) . ? Cu1 N1 1.996(6) . ? Cu1 N4 1.998(6) . ? Cu1 N2 2.108(6) . ? N6 C1 1.386(9) . ? N6 C5 1.383(10) . ? N6 C6 1.344(9) . ? N5 C6 1.324(10) . ? N5 C7 1.393(9) . ? C3 H3 0.9300 . ? C3 C8 1.559(11) . ? C3 C12 1.234(12) . ? N1 C13 1.337(10) . ? N1 C17 1.344(9) . ? N4 C18 1.348(9) . ? N4 C19 1.343(10) . ? N2 C23 1.402(9) . ? N2 C25 1.335(9) . ? N3 C24 1.380(10) . ? N3 C25 1.368(9) . ? N3 C29 1.392(10) . ? C1 C2 1.427(10) . ? C1 C7 1.360(10) . ? C2 H2 0.9300 . ? C2 C36 1.334(12) . ? C36 H36 0.9300 . ? C36 C4 1.393(14) . ? C4 H4 0.9300 . ? C4 C5 1.351(12) . ? C5 H5 0.9300 . ? C6 C8 1.485(10) . ? C7 C18 1.459(10) . ? C8 C9 1.367(11) . ? C9 C10 1.407(12) . ? C10 H10 0.9300 . ? C10 C11 1.352(13) . ? C11 H11 0.9300 . ? C11 C12 1.378(14) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C13 C14 1.379(12) . ? C14 H14 0.9300 . ? C14 C15 1.366(13) . ? C15 H15 0.9300 . ? C15 C16 1.349(13) . ? C16 H16 0.9300 . ? C16 C17 1.409(11) . ? C17 C23 1.435(10) . ? C18 C22 1.387(10) . ? C19 H19 0.9300 . ? C19 C20 1.367(12) . ? C20 H20 0.9300 . ? C20 C21 1.347(13) . ? C21 H21 0.9300 . ? C21 C22 1.370(12) . ? C22 H22 0.9300 . ? C23 C24 1.383(10) . ? C24 C26 1.426(11) . ? C25 C30 1.450(11) . ? C25 C30A 1.47(2) . ? C26 H26 0.9300 . ? C26 C27 1.364(13) . ? C27 H27 0.9300 . ? C27 C28 1.400(14) . ? C28 H28 0.9300 . ? C28 C29 1.343(12) . ? C29 H29 0.9300 . ? C30 C31 1.388(13) . ? C30 C35 1.414(13) . ? C31 C32 1.414(14) . ? C32 H32 0.9300 . ? C32 C33 1.372(18) . ? C33 H33 0.9300 . ? C33 C34 1.380(19) . ? C34 H34 0.9300 . ? C34 C35 1.409(16) . ? C35 H35 0.9300 . ? Br2A C31A 1.88(2) . ? C30A C31A 1.40(2) . ? C30A C35A 1.41(2) . ? C31A C32A 1.41(2) . ? C32A H32A 0.9300 . ? C32A C33A 1.37(3) . ? C33A H33A 0.9300 . ? C33A C34A 1.38(3) . ? C34A H34A 0.9300 . ? C34A C35A 1.41(2) . ? C35A H35A 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 Br3 C9 C10 C11 177.8(6) . . . . ? Br2 C31 C32 C33 -178.1(9) . . . . ? Cu1 N5 C6 N6 178.3(6) . . . . ? Cu1 N5 C6 C8 -1.7(15) . . . . ? Cu1 N5 C7 C1 -178.1(4) . . . . ? Cu1 N5 C7 C18 4.6(7) . . . . ? Cu1 N1 C13 C14 -174.6(6) . . . . ? Cu1 N1 C17 C16 175.3(6) . . . . ? Cu1 N1 C17 C23 -3.3(8) . . . . ? Cu1 N4 C18 C7 -3.8(7) . . . . ? Cu1 N4 C18 C22 175.4(5) . . . . ? Cu1 N4 C19 C20 -175.8(6) . . . . ? Cu1 N2 C23 C17 4.2(7) . . . . ? Cu1 N2 C23 C24 -172.9(5) . . . . ? Cu1 N2 C25 N3 168.8(6) . . . . ? Cu1 N2 C25 C30 -11.4(13) . . . . ? Cu1 N2 C25 C30A 17(2) . . . . ? N6 C1 C2 C36 -2.3(11) . . . . ? N6 C1 C7 N5 -1.2(7) . . . . ? N6 C1 C7 C18 175.4(7) . . . . ? N6 C6 C8 C3 78.9(10) . . . . ? N6 C6 C8 C9 -93.7(9) . . . . ? N5 C6 C8 C3 -101.2(10) . . . . ? N5 C6 C8 C9 86.2(11) . . . . ? N5 C7 C18 N4 -0.9(9) . . . . ? N5 C7 C18 C22 179.9(7) . . . . ? C3 C8 C9 Br3 -173.3(5) . . . . ? C3 C8 C9 C10 5.1(10) . . . . ? N1 C13 C14 C15 -1.2(13) . . . . ? N1 C17 C23 N2 -0.9(9) . . . . ? N1 C17 C23 C24 175.2(8) . . . . ? N4 C18 C22 C21 0.0(11) . . . . ? N4 C19 C20 C21 1.1(12) . . . . ? N2 C23 C24 N3 0.5(8) . . . . ? N2 C23 C24 C26 -179.6(8) . . . . ? N2 C25 C30 C31 98.3(11) . . . . ? N2 C25 C30 C35 -86.1(11) . . . . ? N2 C25 C30A C31A -102(9) . . . . ? N2 C25 C30A C35A 81(14) . . . . ? N3 C24 C26 C27 0.3(11) . . . . ? N3 C25 C30 C31 -81.9(10) . . . . ? N3 C25 C30 C35 93.7(11) . . . . ? N3 C25 C30A C31A 108(9) . . . . ? N3 C25 C30A C35A -68(14) . . . . ? C1 N6 C5 C4 -1.1(12) . . . . ? C1 N6 C6 N5 -1.6(9) . . . . ? C1 N6 C6 C8 178.4(7) . . . . ? C1 C2 C36 C4 1.9(13) . . . . ? C1 C7 C18 N4 -177.3(7) . . . . ? C1 C7 C18 C22 3.5(12) . . . . ? C2 C1 C7 N5 179.9(8) . . . . ? C2 C1 C7 C18 -3.5(15) . . . . ? C2 C36 C4 C5 -1.1(14) . . . . ? C36 C4 C5 N6 0.6(13) . . . . ? C5 N6 C1 C2 1.9(10) . . . . ? C5 N6 C1 C7 -177.3(7) . . . . ? C5 N6 C6 N5 177.3(7) . . . . ? C5 N6 C6 C8 -2.8(12) . . . . ? C6 N6 C1 C2 -179.2(6) . . . . ? C6 N6 C1 C7 1.7(8) . . . . ? C6 N6 C5 C4 -179.8(8) . . . . ? C6 N5 C7 C1 0.2(8) . . . . ? C6 N5 C7 C18 -177.0(6) . . . . ? C6 C8 C9 Br3 -0.2(10) . . . . ? C6 C8 C9 C10 178.2(7) . . . . ? C7 N5 C6 N6 0.8(8) . . . . ? C7 N5 C6 C8 -179.1(8) . . . . ? C7 C1 C2 C36 176.5(8) . . . . ? C7 C18 C22 C21 179.2(7) . . . . ? C8 C3 C12 C11 3.2(4) . . . . ? C8 C9 C10 C11 -0.6(11) . . . . ? C9 C10 C11 C12 -3.1(9) . . . . ? C10 C11 C12 C3 1.6(5) . . . . ? C12 C3 C8 C6 -179.2(7) . . . . ? C12 C3 C8 C9 -6.4(8) . . . . ? C13 N1 C17 C16 -1.2(10) . . . . ? C13 N1 C17 C23 -179.7(7) . . . . ? C13 C14 C15 C16 0.4(13) . . . . ? C14 C15 C16 C17 0.0(13) . . . . ? C15 C16 C17 N1 0.4(12) . . . . ? C15 C16 C17 C23 178.8(8) . . . . ? C16 C17 C23 N2 -179.3(7) . . . . ? C16 C17 C23 C24 -3.2(13) . . . . ? C17 N1 C13 C14 1.5(11) . . . . ? C17 C23 C24 N3 -175.8(8) . . . . ? C17 C23 C24 C26 4.1(15) . . . . ? C18 N4 C19 C20 1.1(11) . . . . ? C19 N4 C18 C7 179.2(6) . . . . ? C19 N4 C18 C22 -1.6(10) . . . . ? C19 C20 C21 C22 -2.7(13) . . . . ? C20 C21 C22 C18 2.2(12) . . . . ? C23 N2 C25 N3 0.1(8) . . . . ? C23 N2 C25 C30 179.8(7) . . . . ? C23 N2 C25 C30A -152(2) . . . . ? C23 C24 C26 C27 -179.6(8) . . . . ? C24 N3 C25 N2 0.3(8) . . . . ? C24 N3 C25 C30 -179.5(7) . . . . ? C24 N3 C25 C30A 155(2) . . . . ? C24 N3 C29 C28 2.0(11) . . . . ? C24 C26 C27 C28 0.2(13) . . . . ? C25 N2 C23 C17 176.7(6) . . . . ? C25 N2 C23 C24 -0.3(8) . . . . ? C25 N3 C24 C23 -0.5(8) . . . . ? C25 N3 C24 C26 179.6(6) . . . . ? C25 N3 C29 C28 -179.3(7) . . . . ? C25 C30 C31 Br2 -4.5(12) . . . . ? C25 C30 C31 C32 176.3(9) . . . . ? C25 C30 C35 C34 -177.2(9) . . . . ? C25 C30A C31A Br2A 2(14) . . . . ? C25 C30A C31A C32A 179(11) . . . . ? C25 C30A C35A C34A 176(11) . . . . ? C26 C27 C28 C29 0.4(14) . . . . ? C27 C28 C29 N3 -1.4(13) . . . . ? C29 N3 C24 C23 178.5(7) . . . . ? C29 N3 C24 C26 -1.4(10) . . . . ? C29 N3 C25 N2 -178.7(7) . . . . ? C29 N3 C25 C30 1.5(12) . . . . ? C29 N3 C25 C30A -24(3) . . . . ? C30 C31 C32 C33 1.1(17) . . . . ? C31 C30 C35 C34 -1.6(14) . . . . ? C31 C32 C33 C34 -1.7(18) . . . . ? C32 C33 C34 C35 0.6(18) . . . . ? C33 C34 C35 C30 1.0(16) . . . . ? C35 C30 C31 Br2 179.8(7) . . . . ? C35 C30 C31 C32 0.5(14) . . . . ? Br2A C31A C32A C33A -178(12) . . . . ? C30A C31A C32A C33A 6(22) . . . . ? C31A C30A C35A C34A -1(17) . . . . ? C31A C32A C33A C34A -2(23) . . . . ? C32A C33A C34A C35A -2(24) . . . . ? C33A C34A C35A C30A 3(19) . . . . ? C35A C30A C31A Br2A 179(9) . . . . ? C35A C30A C31A C32A -4(20) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.000 0.000 229.6 100.2 '10 water'