#------------------------------------------------------------------------------ #$Date: 2026-06-05 20:27:33 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306464 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064344.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_7064344 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 Br2 N12 Ni, 0[H2O], 1[H2O]' _chemical_formula_sum 'C36 H26 Br2 N12 Ni O' _chemical_formula_weight 861.22 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens 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 90 _cell_angle_beta 109.158(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.346(4) _cell_length_b 24.735(8) _cell_length_c 13.365(5) _cell_measurement_reflns_used 9950 _cell_measurement_temperature 297.00 _cell_measurement_theta_max 23.39 _cell_measurement_theta_min 2.87 _cell_volume 3543(2) _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 0.998 _diffrn_measured_fraction_theta_max 0.992 _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 0.0715 _diffrn_reflns_av_unetI/netI 0.0366 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 75433 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.042 _diffrn_reflns_theta_min 2.868 _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 2.853 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_correction_T_min 0.5886 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1020 before and 0.0723 after correction. The Ratio of minimum to maximum transmission is 0.7897. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'metallic green' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.615 _exptl_crystal_description block _exptl_crystal_F_000 1728 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.378 _refine_diff_density_min -0.933 _refine_diff_density_rms 0.079 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 534 _refine_ls_number_reflns 6932 _refine_ls_number_restraints 531 _refine_ls_restrained_S_all 1.047 _refine_ls_R_factor_all 0.0907 _refine_ls_R_factor_gt 0.0578 _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^)+(0.0673P)^2^+8.3294P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1556 _refine_ls_wR_factor_ref 0.1779 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4678 _reflns_number_total 6932 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00431h2.cif _cod_data_source_block 1aa _cod_depositor_comments 'Adding full bibliography for 7064343--7064354.cif.' _cod_database_code 7064344 _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 0.894 _shelx_estimated_absorpt_t_min 0.691 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances Br2-C32 \\sim Br2A-C32A with sigma of 0.02 C26-C31 \\sim C26-C31A with sigma of 0.02 C31-C32 \\sim C31A-C32A with sigma of 0.02 C31-C37 \\sim C31A-C37A 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 C35-C37 \\sim C35A-C37A with sigma of 0.02 Br2-C31 \\sim Br2A-C31A with sigma of 0.04 Br2-C33 \\sim Br2A-C33A with sigma of 0.04 C26-C32 \\sim C26-C32A with sigma of 0.04 C26-C37 \\sim C26-C37A 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 C32-C37 \\sim C32A-C37A with sigma of 0.04 C33-C35 \\sim C33A-C35A with sigma of 0.04 C34-C37 \\sim C34A-C37A with sigma of 0.04 N11-N12 \\sim N11-N12A with sigma of 0.02 3. 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 4. Others Sof(Br2A)=Sof(C31A)=Sof(C32A)=Sof(C34A)=Sof(H34A)=Sof(C33A)=Sof(H33A)= Sof(C35A)=Sof(H35A)=Sof(C37A)=Sof(H37A)=1-FVAR(1) Sof(Br2)=Sof(C31)=Sof(C32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)= Sof(H35)=Sof(C37)=Sof(H37)=FVAR(1) Sof(N12A)=1-FVAR(2) Sof(N12)=FVAR(2) 5.a Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C37(H37), C34A(H34A), C33A(H33A), C35A(H35A), C37A(H37A) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 107_2NiN_0m_a.res in P2(1)/n 107_2nin_0m_a.res created by SHELXL-2018/3 at 20:09:44 on 10-Dec-2025 REM Old TITL 107_2NiN_0m in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.248, Rweak 0.016, Alpha 0.050 REM 0.542 for 183 systematic absences, Orientation as input REM Formula found by SHELXT: C39 Br N5 Br2 CELL 0.71073 11.3462 24.7346 13.3651 90 109.158 90 ZERR 4 0.0039 0.0084 0.0045 0 0.004 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Br N Ni O UNIT 144 104 8 48 4 4 RIGU SADI Br2 C32 Br2A C32A SADI C26 C31 C26 C31A SADI C31 C32 C31A C32A SADI C31 C37 C31A C37A SADI C32 C33 C32A C33A SADI C33 C34 C33A C34A SADI C34 C35 C34A C35A SADI C35 C37 C35A C37A SADI 0.04 Br2 C31 Br2A C31A SADI 0.04 Br2 C33 Br2A C33A SADI 0.04 C26 C32 C26 C32A SADI 0.04 C26 C37 C26 C37A SADI 0.04 C31 C33 C31A C33A SADI 0.04 C31 C35 C31A C35A SADI 0.04 C32 C34 C32A C34A SADI 0.04 C32 C37 C32A C37A SADI 0.04 C33 C35 C33A C35A SADI 0.04 C34 C37 C34A C37A SADI N11 N12 N11 N12A L.S. 10 PLAN 4 SIZE 0.14 0.12 0.04 TEMP 23.85 CONF LIST 6 MORE -1 BOND $H fmap 2 acta ABIN OMIT -3 8 6 OMIT 0 1 2 OMIT 0 2 5 OMIT 0 4 5 OMIT 1 4 0 OMIT 3 1 1 OMIT 3 5 4 REM REM REM WGHT 0.067300 8.329400 FVAR 0.29114 0.78993 0.68178 BR1 3 0.990909 0.278490 0.537488 11.00000 0.10441 0.06441 = 0.09598 0.00075 -0.00796 0.01311 NI1 5 0.615049 0.398433 0.274990 11.00000 0.04516 0.04958 = 0.04533 0.00444 0.00797 0.00146 PART 1 BR2 3 1.053639 0.320251 0.280497 21.00000 0.05501 0.09318 = 0.08605 -0.02391 0.00017 0.00250 PART 0 N3 4 0.985277 0.413188 0.505325 11.00000 0.04962 0.04962 = 0.04644 0.00088 -0.00148 0.00216 N2 4 0.797849 0.409627 0.386572 11.00000 0.05108 0.05055 = 0.04030 0.00017 0.00533 0.00103 N4 4 0.529494 0.351542 0.364034 11.00000 0.05358 0.05810 = 0.04543 0.00084 0.01294 -0.00106 N1 4 0.701853 0.444412 0.187275 11.00000 0.04867 0.05191 = 0.04468 0.00591 0.00792 0.00309 N10 4 0.459323 0.389404 0.141545 11.00000 0.05093 0.10690 = 0.05461 0.00586 0.00269 -0.00909 N11 4 0.360092 0.386892 0.135096 11.00000 0.05711 0.13244 = 0.06226 0.01829 0.01173 -0.02112 PART 1 N12 4 0.251764 0.402162 0.127944 31.00000 0.04612 0.21912 = 0.13159 0.05899 0.01301 -0.00400 PART 0 N7 4 0.551951 0.468675 0.327917 11.00000 0.06849 0.05589 = 0.07595 0.00595 0.02450 0.01043 N8 4 0.509250 0.507266 0.277527 11.00000 0.05376 0.05198 = 0.07886 0.00195 0.00721 -0.00529 N9 4 0.468117 0.545643 0.230595 11.00000 0.10926 0.06049 = 0.13940 0.02205 -0.00757 0.00200 N5 4 0.678796 0.319739 0.258215 11.00000 0.04974 0.04984 = 0.04572 0.00047 0.01167 -0.00260 N6 4 0.787512 0.245714 0.259524 11.00000 0.05850 0.05055 = 0.04846 -0.00521 0.00622 0.00446 C38 1 0.993123 0.441680 0.416678 11.00000 0.05047 0.04521 = 0.05235 0.00149 0.00635 0.00207 C2 1 1.109389 0.464404 0.421975 11.00000 0.05260 0.05727 = 0.07149 -0.00200 0.01025 -0.00362 AFIX 43 H2 2 1.118328 0.482565 0.363959 11.00000 -1.20000 AFIX 0 C3 1 1.207031 0.459461 0.511947 11.00000 0.04696 0.06758 = 0.08582 -0.00384 0.00408 -0.00249 AFIX 43 H3 2 1.283379 0.474449 0.515216 11.00000 -1.20000 AFIX 0 C4 1 1.196619 0.432075 0.601670 11.00000 0.06584 0.05876 = 0.06496 -0.00736 -0.01422 0.00001 AFIX 43 H4 2 1.264974 0.429866 0.663380 11.00000 -1.20000 AFIX 0 C5 1 1.088050 0.409395 0.597298 11.00000 0.06573 0.05643 = 0.05168 0.00226 -0.01008 0.00447 AFIX 43 H5 2 1.081171 0.391035 0.655855 11.00000 -1.20000 AFIX 0 C6 1 0.866387 0.394331 0.482272 11.00000 0.05325 0.04945 = 0.04636 0.00142 0.00487 0.00358 C7 1 0.873883 0.439233 0.345148 11.00000 0.04905 0.04674 = 0.04798 0.00144 0.00762 0.00295 C8 1 0.824812 0.361334 0.555554 11.00000 0.06836 0.06764 = 0.04099 0.01193 -0.00223 -0.01150 C9 1 0.871473 0.309416 0.586580 11.00000 0.08480 0.06773 = 0.05940 0.01445 -0.00844 -0.00978 C10 1 0.823529 0.278869 0.653650 11.00000 0.12453 0.10123 = 0.07149 0.03123 -0.00265 -0.03049 AFIX 43 H10 2 0.852932 0.244220 0.675031 11.00000 -1.20000 AFIX 0 C11 1 0.731084 0.302062 0.686838 11.00000 0.12817 0.14151 = 0.07210 0.03039 0.01548 -0.04298 AFIX 43 H11 2 0.696080 0.281522 0.728163 11.00000 -1.20000 AFIX 0 C12 1 0.690151 0.352774 0.661868 11.00000 0.10786 0.14757 = 0.06681 0.00433 0.02846 -0.03316 AFIX 43 H12 2 0.632684 0.367300 0.690528 11.00000 -1.20000 AFIX 0 C13 1 0.731902 0.383852 0.594235 11.00000 0.07217 0.11776 = 0.06101 0.01144 0.01331 -0.02297 AFIX 43 H13 2 0.700476 0.418391 0.574480 11.00000 -1.20000 AFIX 0 C14 1 0.442142 0.370124 0.403326 11.00000 0.06736 0.06843 = 0.07041 0.00356 0.03020 0.00096 AFIX 43 H14 2 0.424524 0.406938 0.399188 11.00000 -1.20000 AFIX 0 C15 1 0.377745 0.336416 0.449587 11.00000 0.07327 0.09295 = 0.07559 0.00051 0.03924 -0.00902 AFIX 43 H15 2 0.316585 0.350206 0.474797 11.00000 -1.20000 AFIX 0 C16 1 0.405377 0.282405 0.457729 11.00000 0.10520 0.08406 = 0.06923 0.00439 0.04721 -0.01958 AFIX 43 H16 2 0.363292 0.258919 0.488592 11.00000 -1.20000 AFIX 0 C17 1 0.495613 0.263524 0.419882 11.00000 0.09181 0.05919 = 0.06759 0.00808 0.03075 -0.00839 AFIX 43 H17 2 0.516407 0.227025 0.426689 11.00000 -1.20000 AFIX 0 C18 1 0.557609 0.298501 0.370721 11.00000 0.06385 0.05613 = 0.03948 0.00296 0.01286 -0.00297 C19 1 0.820885 0.459726 0.236312 11.00000 0.05159 0.05141 = 0.04319 0.00274 0.00819 0.00101 C20 1 0.644373 0.463168 0.087849 11.00000 0.05631 0.06655 = 0.04983 0.01310 0.00485 0.00228 AFIX 43 H20 2 0.561889 0.453245 0.053495 11.00000 -1.20000 AFIX 0 C21 1 0.701753 0.495909 0.035766 11.00000 0.07333 0.07827 = 0.05339 0.02231 0.01482 0.00480 AFIX 43 H21 2 0.659510 0.507630 -0.032782 11.00000 -1.20000 AFIX 0 C22 1 0.822311 0.511123 0.086199 11.00000 0.07114 0.08430 = 0.06666 0.02220 0.02024 -0.00466 AFIX 43 H22 2 0.863516 0.533384 0.052371 11.00000 -1.20000 AFIX 0 C23 1 0.882181 0.493182 0.187554 11.00000 0.06060 0.07518 = 0.06451 0.01496 0.01709 -0.00572 AFIX 43 H23 2 0.963993 0.503652 0.223084 11.00000 -1.20000 AFIX 0 C24 1 0.648841 0.282773 0.322666 11.00000 0.06112 0.05058 = 0.04185 -0.00277 0.00893 -0.00599 C25 1 0.716108 0.236070 0.325349 11.00000 0.07114 0.04664 = 0.04730 -0.00003 0.00914 -0.00174 C26 1 0.761389 0.296958 0.220731 11.00000 0.05306 0.04903 = 0.04909 -0.00567 0.00791 -0.00036 C27 1 0.734490 0.185087 0.380118 11.00000 0.11026 0.05009 = 0.06429 0.00498 0.01752 0.00228 AFIX 43 H27 2 0.691587 0.176907 0.426724 11.00000 -1.20000 AFIX 0 C28 1 0.815688 0.149257 0.362292 11.00000 0.10217 0.05070 = 0.08536 0.00141 -0.00299 0.00795 AFIX 43 H28 2 0.828899 0.116474 0.398357 11.00000 -1.20000 AFIX 0 C29 1 0.879494 0.159701 0.292483 11.00000 0.08224 0.05591 = 0.08951 -0.01529 0.00602 0.01307 AFIX 43 H29 2 0.932455 0.133596 0.280706 11.00000 -1.20000 AFIX 0 C30 1 0.865667 0.207481 0.241174 11.00000 0.06292 0.05927 = 0.07230 -0.01907 0.00807 0.00852 AFIX 43 H30 2 0.908537 0.214412 0.193995 11.00000 -1.20000 AFIX 0 PART 1 C31 1 0.801980 0.322087 0.136655 21.00000 0.04957 0.05049 = 0.05777 -0.01406 0.02260 -0.00408 C32 1 0.928762 0.333690 0.151257 21.00000 0.04904 0.05461 = 0.07532 -0.01936 0.01993 -0.00476 C33 1 0.962356 0.357306 0.070306 21.00000 0.06701 0.06668 = 0.10127 -0.01345 0.04671 -0.01267 AFIX 43 H33 2 1.046044 0.363763 0.079651 21.00000 -1.20000 AFIX 0 C34 1 0.871511 0.371383 -0.024795 21.00000 0.09188 0.07847 = 0.09069 0.00621 0.05445 -0.00361 AFIX 43 H34 2 0.894137 0.387130 -0.079017 21.00000 -1.20000 AFIX 0 C35 1 0.748183 0.361777 -0.037706 21.00000 0.07822 0.07787 = 0.06268 0.01296 0.02606 0.00786 AFIX 43 H35 2 0.687042 0.372040 -0.100316 21.00000 -1.20000 AFIX 0 C37 1 0.713800 0.336974 0.041471 21.00000 0.04791 0.06574 = 0.06082 -0.00429 0.02201 -0.00201 AFIX 43 H37 2 0.629874 0.330182 0.030513 21.00000 -1.20000 AFIX 0 PART 2 BR2A 3 0.629693 0.322439 -0.016421 -21.00000 0.06820 0.10138 = 0.06634 0.00286 0.00777 -0.01110 C31A 1 0.842831 0.323307 0.171771 -21.00000 0.07189 0.05137 = 0.06667 -0.01390 0.02906 -0.00667 C32A 1 0.793770 0.337200 0.063917 -21.00000 0.07385 0.06580 = 0.06286 -0.01225 0.02904 -0.00659 C34A 1 0.993358 0.371492 0.072056 -21.00000 0.07729 0.04805 = 0.08094 0.01408 0.04515 0.01045 AFIX 43 H34A 2 1.044013 0.390499 0.041959 -21.00000 -1.20000 AFIX 0 C33A 1 0.867379 0.364644 0.016264 -21.00000 0.08894 0.07309 = 0.07408 -0.00737 0.04010 -0.00609 AFIX 43 H33A 2 0.833070 0.378284 -0.052012 -21.00000 -1.20000 AFIX 0 C35A 1 1.042715 0.350051 0.171883 -21.00000 0.08075 0.12592 = 0.09579 0.04880 0.03203 -0.01503 AFIX 43 H35A 2 1.128905 0.349575 0.203890 -21.00000 -1.20000 AFIX 0 C37A 1 0.968152 0.329070 0.226556 -21.00000 0.07375 0.05225 = 0.06843 0.01251 0.02817 -0.00792 AFIX 43 H37A 2 1.001543 0.319277 0.297475 -21.00000 -1.20000 AFIX 0 N12A 4 0.275316 0.351639 0.124923 -31.00000 0.06966 0.14949 = 0.08340 -0.00931 0.02592 -0.04261 HKLF 4 REM 107_2NiN_0m_a.res in P2(1)/n REM wR2 = 0.1779, GooF = S = 1.083, Restrained GooF = 1.047 for all data REM R1 = 0.0578 for 4678 Fo > 4sig(Fo) and 0.0907 for all 6932 data REM 534 parameters refined using 531 restraints END WGHT 0.0674 8.3212 REM Highest difference peak 1.378, deepest hole -0.933, 1-sigma level 0.079 Q1 1 0.6845 0.4206 0.6158 11.00000 0.05 1.38 Q2 1 1.0452 0.2971 0.3372 11.00000 0.05 0.94 Q3 1 0.2206 0.4303 0.2191 11.00000 0.05 0.30 Q4 1 0.5961 0.3975 0.1608 11.00000 0.05 0.27 ; _shelx_res_checksum 92346 _shelx_fab_file ; -14 0 6 -1.3146 0.0451 -14 1 5 -0.3079 -0.0682 -14 1 6 -0.1039 0.1104 -13 0 1 -0.4276 0.2708 -13 0 3 1.2689 -0.2487 -13 0 5 -2.4642 0.1609 -13 0 7 0.7076 -0.1267 -13 0 9 -0.2409 0.0271 -13 1 0 0.5082 -0.0511 -13 1 1 -0.1714 0.0601 -13 1 2 -1.2874 0.0309 -13 1 3 0.2058 -0.0353 -13 1 4 -0.4414 -0.0725 -13 1 5 0.1524 -0.0186 -13 1 6 1.2572 0.1058 -13 1 7 -0.1426 0.0713 -13 1 8 -0.7400 -0.0676 -13 1 9 0.0558 -0.0945 -13 1 10 0.1589 0.0007 -13 2 0 -0.1155 0.1358 -13 2 1 -0.2055 0.1189 -13 2 2 0.4377 -0.1125 -13 2 3 0.9354 -0.1129 -13 2 4 -0.7587 0.0898 -13 2 5 -1.9783 0.0475 -13 2 6 0.3980 -0.0377 -13 2 7 0.3665 -0.0731 -13 2 8 -0.0116 -0.0094 -13 2 9 -0.0397 0.0322 -13 2 10 0.2839 0.0760 -13 3 0 0.4114 0.0060 -13 3 1 -0.4810 0.1354 -13 3 2 -1.0781 -0.0435 -13 3 3 0.5376 -0.1378 -13 3 4 -0.3645 -0.0230 -13 3 5 0.3997 0.1238 -13 3 6 0.8955 0.0622 -13 3 7 -0.2249 -0.0694 -13 3 8 -0.3263 -0.0393 -13 3 9 -0.0722 0.0148 -13 3 10 -0.0156 0.0246 -13 4 0 0.0993 0.0861 -13 4 1 0.0457 -0.0543 -13 4 2 0.4592 -0.0521 -13 4 3 0.4324 0.0454 -13 4 4 -0.8511 0.0421 -13 4 5 -1.2396 -0.0633 -13 4 6 0.0843 -0.0265 -13 4 7 0.0701 -0.0055 -13 4 8 0.4772 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6 0.4748 -0.0154 3 20 7 -0.5238 -0.0064 3 20 8 -0.3795 0.0008 3 20 9 -0.1109 0.0552 3 20 10 0.5141 -0.0090 3 21 3 -0.1056 -0.0304 3 21 4 -0.6579 0.0230 3 21 5 -0.1954 0.0084 3 21 6 0.5274 0.0146 3 21 7 0.3967 -0.0427 3 21 8 0.4727 0.0108 3 21 9 -0.3921 0.0403 3 22 3 -0.2185 0.0200 3 22 4 -0.1699 0.0214 3 22 5 0.4298 -0.0054 3 22 6 0.0326 -0.0244 3 22 7 -0.5209 -0.0349 3 22 8 0.0828 0.0274 3 22 9 -0.0564 0.0582 3 23 3 -0.4935 0.0074 3 23 4 0.0642 0.0219 3 23 5 0.0602 -0.0036 3 23 6 0.1411 0.0015 3 23 7 0.2592 -0.0425 3 23 8 0.5555 0.0515 3 24 3 0.0006 0.0173 3 24 4 0.0190 0.0168 3 24 5 0.2141 0.0136 3 24 6 -0.2732 -0.0591 3 24 7 0.0248 -0.0364 3 25 3 -0.2593 -0.0012 3 25 4 0.5831 0.0126 3 25 5 -0.3036 0.0072 3 25 6 -0.0547 -0.0055 3 25 7 0.3456 -0.0213 3 26 3 0.1367 0.0176 3 26 4 -0.1371 0.0003 3 26 5 0.0811 -0.0072 3 26 6 0.0232 -0.0667 3 27 3 0.0091 -0.0086 3 27 4 0.3527 0.0471 3 27 5 -0.6719 0.0057 3 28 3 -0.0654 -0.0232 3 28 4 -0.0290 -0.0387 4 0 4 -4.8150 0.8074 4 0 6 2.7903 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-0.9714 -0.0212 4 5 8 -0.0027 -0.0084 4 5 9 0.1162 0.1053 4 5 10 -0.5865 -0.0737 4 5 11 0.0619 -0.0372 4 5 12 0.5605 0.0687 4 5 13 -0.2270 0.0605 4 6 4 -4.2538 0.1073 4 6 5 1.4663 -0.0012 4 6 6 1.8280 0.0675 4 6 7 -0.1492 -0.0499 4 6 8 -0.1776 -0.0907 4 6 9 0.6281 -0.0290 4 6 10 0.4383 0.0811 4 6 11 -0.9670 0.0335 4 6 12 -0.3767 -0.0626 4 6 13 -0.3198 0.0220 4 7 4 -0.4119 -0.1796 4 7 5 -1.1301 0.0493 4 7 6 -0.2110 0.0307 4 7 7 -0.3991 -0.0408 4 7 8 -0.2382 0.0553 4 7 9 -0.2835 -0.0259 4 7 10 -0.0916 -0.0501 4 7 11 0.4903 0.0768 4 7 12 0.3948 0.0651 4 8 4 -2.5512 0.0968 4 8 5 0.8581 -0.0171 4 8 6 1.5932 -0.0317 4 8 7 0.3066 -0.0131 4 8 8 -0.2931 0.0089 4 8 9 0.2962 -0.0184 4 8 10 0.0573 0.0077 4 8 11 -1.0435 0.0135 4 8 12 -0.0696 0.0282 4 9 4 -0.9585 -0.0125 4 9 5 -1.3206 0.0392 4 9 6 0.0751 -0.0243 4 9 7 -0.1489 -0.0178 4 9 8 -0.3615 -0.0128 4 9 9 -0.0411 -0.0353 4 9 10 0.0615 0.0817 4 9 11 0.3145 0.0334 4 9 12 0.1778 -0.0085 4 10 4 -1.7608 -0.0191 4 10 5 0.9140 0.0206 4 10 6 1.5193 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0.0007 5 10 8 -0.1049 0.0329 5 10 9 -0.1354 0.0334 5 10 10 -0.4974 -0.0397 5 10 11 0.0193 -0.0147 5 11 5 -0.1931 -0.0985 5 11 6 -0.4546 -0.0716 5 11 7 0.4095 0.0764 5 11 8 0.2980 0.0475 5 11 9 -0.1184 0.0103 5 11 10 0.2638 -0.0385 5 11 11 0.0298 0.0531 5 12 5 0.3332 -0.0423 5 12 6 -0.6262 -0.0067 5 12 7 -0.2235 0.0454 5 12 8 -0.2027 0.0040 5 12 9 0.2392 -0.0028 5 12 10 0.0440 -0.0177 5 12 11 -0.0398 0.0173 5 13 5 -0.2525 -0.0881 5 13 6 0.4173 0.0280 5 13 7 0.4827 0.0796 5 13 8 -0.2180 -0.0323 5 13 9 -0.2904 -0.0188 5 13 10 0.3325 -0.0044 5 13 11 0.2094 0.1167 5 14 5 -0.4240 -0.0227 5 14 6 -0.5717 0.0613 5 14 7 -0.2311 0.0066 5 14 8 0.1920 -0.0003 5 14 9 0.4658 0.0264 5 14 10 0.0114 -0.0409 5 15 5 0.1757 -0.0029 5 15 6 0.6547 0.0350 5 15 7 -0.0026 0.0008 5 15 8 -0.3016 -0.0602 5 15 9 -0.0023 0.0189 5 15 10 0.4231 0.0389 5 16 5 -0.6665 0.0593 5 16 6 -0.5036 0.0477 5 16 7 -0.0734 -0.0279 5 16 8 0.3341 0.0320 5 16 9 0.2644 0.0103 5 16 10 0.1136 -0.0766 5 17 5 0.2385 0.0016 5 17 6 0.5253 -0.0018 5 17 7 -0.0624 -0.0069 5 17 8 -0.0079 -0.0335 5 17 9 0.1068 0.0270 5 18 5 -0.8017 0.0489 5 18 6 -0.2137 0.0179 5 18 7 -0.1407 -0.0181 5 18 8 0.0869 0.0162 5 18 9 0.3642 -0.0093 5 19 5 0.1367 0.0079 5 19 6 0.7811 0.0169 5 19 7 0.0434 0.0019 5 19 8 -0.0235 -0.0432 5 20 5 -0.4550 0.0164 5 20 6 -0.0117 0.0341 5 20 7 -0.5701 -0.0306 5 20 8 0.0997 -0.0136 5 21 5 0.4097 0.0344 5 21 6 1.0544 0.0142 5 21 7 -0.2335 -0.0244 5 22 5 0.0550 0.0358 5 22 6 -0.2972 0.0251 5 22 7 -0.7198 -0.0557 5 23 5 0.6943 0.0244 5 23 6 0.7907 -0.0101 5 24 5 0.1239 0.0249 5 25 5 0.4184 0.0162 6 0 6 -1.1873 -0.4689 6 0 8 1.3120 0.3633 6 0 10 -0.5446 -0.2311 6 1 6 0.0970 -0.0798 6 1 7 1.0861 -0.0261 6 1 8 -0.0256 -0.0880 6 1 9 -0.4221 0.0386 6 1 10 0.0568 0.0682 6 1 11 0.3867 -0.0502 6 2 6 -0.6532 -0.5475 6 2 7 0.1830 0.0756 6 2 8 0.7857 0.5158 6 2 9 -0.6620 -0.0153 6 2 10 -0.1372 -0.3821 6 2 11 0.1003 0.0114 6 3 6 0.0680 -0.1011 6 3 7 0.8638 -0.0412 6 3 8 0.0746 -0.0235 6 3 9 -0.2929 0.1403 6 3 10 -0.1098 -0.0003 6 3 11 0.1978 -0.0961 6 4 6 -0.3358 -0.1724 6 4 7 -0.4773 0.2475 6 4 8 0.3790 0.2064 6 4 9 -0.3390 -0.1919 6 4 10 0.1747 -0.1381 6 4 11 -0.4052 0.1171 6 5 6 -0.1755 -0.0680 6 5 7 0.7955 0.0047 6 5 8 0.0231 0.0887 6 5 9 -0.3989 0.0723 6 5 10 -0.1187 -0.1085 6 5 11 0.4742 -0.0126 6 6 6 -0.7681 0.0251 6 6 7 -0.5779 0.0827 6 6 8 0.6747 0.0068 6 6 9 -0.1803 -0.0370 6 6 10 -0.3355 0.0169 6 6 11 -0.8569 -0.0334 6 7 6 -0.1242 -0.0567 6 7 7 0.6604 0.0961 6 7 8 -0.3276 0.0644 6 7 9 -0.0408 -0.0581 6 7 10 0.3752 -0.0572 6 7 11 0.4776 0.1239 6 8 6 -0.4545 0.0455 6 8 7 -0.1154 -0.0053 6 8 8 0.3628 0.0143 6 8 9 -0.5896 0.0425 6 8 10 -0.6346 -0.0378 6 8 11 -0.5220 -0.0766 6 9 6 0.3046 0.0301 6 9 7 0.2975 0.0979 6 9 8 -0.2243 -0.0352 6 9 9 0.7093 -0.0419 6 9 10 0.2812 0.0606 6 9 11 -0.1314 0.1315 6 10 6 0.2303 0.0744 6 10 7 -0.4873 -0.0363 6 10 8 -0.2901 -0.0051 6 10 9 -0.3605 0.0111 6 10 10 -0.1814 -0.0247 6 11 6 0.5985 0.0928 6 11 7 0.1079 0.0000 6 11 8 0.1934 -0.0328 6 11 9 0.6637 0.0353 6 11 10 -0.3674 0.0711 6 12 6 -0.0512 0.0197 6 12 7 -0.9726 -0.0708 6 12 8 0.0284 -0.0005 6 12 9 0.4001 0.0213 6 12 10 0.0452 0.0153 6 13 6 0.5529 0.0314 6 13 7 0.1081 -0.0426 6 13 8 0.0706 0.0176 6 13 9 0.1092 0.0325 6 13 10 -0.3768 0.0487 6 14 6 -0.5465 -0.0441 6 14 7 -0.4084 -0.0202 6 14 8 0.6917 0.0415 6 14 9 0.5081 0.0026 6 15 6 0.4063 -0.0117 6 15 7 -0.1005 -0.0304 6 15 8 -0.2912 0.0112 6 15 9 0.0970 0.0246 6 16 6 -0.3144 -0.0308 6 16 7 0.3100 0.0345 6 16 8 0.6007 0.0318 6 16 9 0.1494 -0.0509 6 17 6 0.1144 -0.0067 6 17 7 -0.3846 -0.0453 6 17 8 -0.1813 0.0144 6 18 6 -0.0825 -0.0329 6 18 7 0.2545 0.0324 6 18 8 0.2771 0.0122 6 19 6 -0.3208 -0.0374 6 19 7 -0.2824 -0.0317 6 20 6 -0.4595 -0.0506 6 20 7 0.0380 0.0332 6 21 6 -0.4608 -0.0424 6 22 6 -0.7539 -0.0369 7 0 7 1.2701 0.3373 7 0 9 -0.4773 -0.2450 7 1 7 -0.2757 0.2412 7 1 8 -1.1494 -0.1661 7 1 9 0.3902 -0.2106 7 1 10 1.1944 0.1215 7 2 7 0.9806 0.4345 7 2 8 -0.5945 0.0349 7 2 9 -0.3762 -0.3453 7 2 10 -0.1759 -0.0325 7 3 7 -0.1759 -0.0788 7 3 8 -0.3527 -0.2234 7 3 9 0.3567 0.0691 7 3 10 0.3743 0.1706 7 4 7 0.4123 0.3420 7 4 8 -0.6944 -0.1297 7 4 9 -0.0456 -0.2713 7 4 10 -0.2711 0.0649 7 5 7 0.1729 -0.1575 7 5 8 -0.2449 -0.0035 7 5 9 -0.2916 0.1178 7 5 10 0.1922 0.0151 7 6 7 0.1226 0.1185 7 6 8 -0.2343 -0.1448 7 6 9 0.0328 -0.0704 7 6 10 -0.6977 0.0641 7 7 7 -0.2842 -0.0428 7 7 8 -0.2575 0.0589 7 7 9 -0.1874 -0.0062 7 7 10 0.4924 0.0460 7 8 7 0.1966 -0.0278 7 8 8 0.0564 -0.0093 7 8 9 -0.4854 0.0271 7 8 10 -0.8926 -0.0378 7 9 7 -0.4420 -0.0009 7 9 8 0.5165 0.0235 7 9 9 0.0238 0.0077 7 9 10 0.1891 0.1317 7 10 7 0.2242 -0.0086 7 10 8 -0.1200 0.0612 7 10 9 -0.6916 -0.0120 7 11 7 0.3107 0.0131 7 11 8 0.8370 0.0534 7 11 9 -0.5356 0.0457 7 12 7 0.1071 0.0287 7 12 8 -0.0475 0.0143 7 12 9 -0.1393 -0.0263 7 13 7 0.5168 0.0337 7 13 8 0.1204 0.0604 7 13 9 -0.8284 0.0039 7 14 7 0.1798 0.0048 7 14 8 0.4545 -0.0133 7 15 7 -0.1804 0.0199 7 15 8 -0.2444 0.0253 7 16 7 0.4882 0.0111 7 16 8 0.6449 -0.0197 7 17 7 -0.4174 0.0034 7 18 7 0.6153 0.0219 8 0 8 0.1571 -0.4471 8 1 8 0.3344 -0.1272 8 1 9 1.2672 0.1053 8 2 8 -0.2558 -0.1188 8 2 9 -0.7633 0.1488 8 3 8 0.4965 0.0227 8 3 9 0.6540 0.1974 8 4 8 -0.4940 -0.0769 8 4 9 -0.4985 -0.0488 8 5 8 -0.1206 0.1469 8 5 9 0.0910 0.1230 8 6 8 -0.0693 -0.1421 8 6 9 -0.3315 -0.0186 8 7 8 -0.6778 0.0864 8 7 9 0.1903 0.0423 8 8 8 -0.1995 -0.0451 8 8 9 -0.6690 0.0171 8 9 8 -0.5928 -0.0045 8 10 8 -0.7094 0.0172 8 11 8 -0.3594 0.0039 8 12 8 -0.3228 -0.0254 0 0 0 0.0 0.0 ; _shelx_fab_checksum 62921 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.99091(8) 0.27849(3) 0.53749(7) 0.0983(3) Uani 1 1 d . . . . . Ni1 Ni 0.61505(6) 0.39843(3) 0.27499(5) 0.0484(2) Uani 1 1 d . . . . . Br2 Br 1.05364(8) 0.32025(4) 0.28050(8) 0.0837(4) Uani 0.790(2) 1 d D . P A 1 N3 N 0.9853(4) 0.41319(17) 0.5053(3) 0.0528(10) Uani 1 1 d . . . . . N2 N 0.7978(4) 0.40963(17) 0.3866(3) 0.0497(10) Uani 1 1 d . . . . . N4 N 0.5295(4) 0.35154(18) 0.3640(3) 0.0532(10) Uani 1 1 d . . . . . N1 N 0.7019(4) 0.44441(17) 0.1873(3) 0.0502(10) Uani 1 1 d . . . . . N10 N 0.4593(5) 0.3894(2) 0.1415(4) 0.0744(15) Uani 1 1 d . . . . . N11 N 0.3601(5) 0.3869(3) 0.1351(4) 0.0859(18) Uani 1 1 d D . . . . N12 N 0.2518(9) 0.4022(9) 0.1279(11) 0.136(8) Uani 0.68(3) 1 d D . P B 1 N7 N 0.5520(5) 0.4687(2) 0.3279(4) 0.0666(13) Uani 1 1 d . . . . . N8 N 0.5092(4) 0.5073(2) 0.2775(4) 0.0651(13) Uani 1 1 d . . . . . N9 N 0.4681(7) 0.5456(3) 0.2306(6) 0.115(3) Uani 1 1 d . . . . . N5 N 0.6788(4) 0.31974(17) 0.2582(3) 0.0494(10) Uani 1 1 d . . . . . N6 N 0.7875(4) 0.24571(18) 0.2595(3) 0.0553(10) Uani 1 1 d . . . . . C38 C 0.9931(5) 0.4417(2) 0.4167(4) 0.0519(12) Uani 1 1 d . . . . . C2 C 1.1094(5) 0.4644(2) 0.4220(5) 0.0629(14) Uani 1 1 d . . . . . H2 H 1.118328 0.482565 0.363959 0.076 Uiso 1 1 calc R U . . . C3 C 1.2070(5) 0.4595(3) 0.5119(5) 0.0711(16) Uani 1 1 d . . . . . H3 H 1.283379 0.474449 0.515216 0.085 Uiso 1 1 calc R U . . . C4 C 1.1966(6) 0.4321(2) 0.6017(5) 0.0719(16) Uani 1 1 d . . . . . H4 H 1.264974 0.429866 0.663380 0.086 Uiso 1 1 calc R U . . . C5 C 1.0880(6) 0.4094(2) 0.5973(5) 0.0651(15) Uani 1 1 d . . . . . H5 H 1.081171 0.391035 0.655855 0.078 Uiso 1 1 calc R U . . . C6 C 0.8664(5) 0.3943(2) 0.4823(4) 0.0525(12) Uani 1 1 d . . . . . C7 C 0.8739(5) 0.4392(2) 0.3451(4) 0.0500(11) Uani 1 1 d . . . . . C8 C 0.8248(6) 0.3613(2) 0.5556(4) 0.0639(14) Uani 1 1 d . . . . . C9 C 0.8715(7) 0.3094(3) 0.5866(5) 0.0785(18) Uani 1 1 d . . . . . C10 C 0.8235(9) 0.2789(4) 0.6536(6) 0.108(3) Uani 1 1 d . . . . . H10 H 0.852932 0.244220 0.675031 0.129 Uiso 1 1 calc R U . . . C11 C 0.7311(10) 0.3021(5) 0.6868(7) 0.118(3) Uani 1 1 d . . . . . H11 H 0.696080 0.281522 0.728163 0.142 Uiso 1 1 calc R U . . . C12 C 0.6902(9) 0.3528(4) 0.6619(6) 0.107(3) Uani 1 1 d . . . . . H12 H 0.632684 0.367300 0.690528 0.129 Uiso 1 1 calc R U . . . C13 C 0.7319(7) 0.3839(4) 0.5942(5) 0.0857(19) Uani 1 1 d . . . . . H13 H 0.700476 0.418391 0.574480 0.103 Uiso 1 1 calc R U . . . C14 C 0.4421(6) 0.3701(3) 0.4033(5) 0.0669(15) Uani 1 1 d . . . . . H14 H 0.424524 0.406938 0.399188 0.080 Uiso 1 1 calc R U . . . C15 C 0.3777(6) 0.3364(3) 0.4496(5) 0.0770(17) Uani 1 1 d . . . . . H15 H 0.316585 0.350206 0.474797 0.092 Uiso 1 1 calc R U . . . C16 C 0.4054(7) 0.2824(3) 0.4577(5) 0.0816(19) Uani 1 1 d . . . . . H16 H 0.363292 0.258919 0.488592 0.098 Uiso 1 1 calc R U . . . C17 C 0.4956(7) 0.2635(3) 0.4199(5) 0.0717(16) Uani 1 1 d . . . . . H17 H 0.516407 0.227025 0.426689 0.086 Uiso 1 1 calc R U . . . C18 C 0.5576(5) 0.2985(2) 0.3707(4) 0.0542(12) Uani 1 1 d . . . . . C19 C 0.8209(5) 0.4597(2) 0.2363(4) 0.0505(12) Uani 1 1 d . . . . . C20 C 0.6444(5) 0.4632(2) 0.0878(4) 0.0606(14) Uani 1 1 d . . . . . H20 H 0.561889 0.453245 0.053495 0.073 Uiso 1 1 calc R U . . . C21 C 0.7018(6) 0.4959(3) 0.0358(5) 0.0698(16) Uani 1 1 d . . . . . H21 H 0.659510 0.507630 -0.032782 0.084 Uiso 1 1 calc R U . . . C22 C 0.8223(6) 0.5111(3) 0.0862(5) 0.0746(17) Uani 1 1 d . . . . . H22 H 0.863516 0.533384 0.052371 0.090 Uiso 1 1 calc R U . . . C23 C 0.8822(6) 0.4932(3) 0.1876(5) 0.0676(15) Uani 1 1 d . . . . . H23 H 0.963993 0.503652 0.223084 0.081 Uiso 1 1 calc R U . . . C24 C 0.6488(5) 0.2828(2) 0.3227(4) 0.0531(12) Uani 1 1 d . . . . . C25 C 0.7161(6) 0.2361(2) 0.3253(4) 0.0576(13) Uani 1 1 d . . . . . C26 C 0.7614(5) 0.2970(2) 0.2207(4) 0.0526(11) Uani 1 1 d D . . . . C27 C 0.7345(7) 0.1851(2) 0.3801(5) 0.0776(18) Uani 1 1 d . . . . . H27 H 0.691587 0.176907 0.426724 0.093 Uiso 1 1 calc R U . . . C28 C 0.8157(7) 0.1493(3) 0.3623(6) 0.088(2) Uani 1 1 d . . . . . H28 H 0.828899 0.116474 0.398357 0.105 Uiso 1 1 calc R U . . . C29 C 0.8795(7) 0.1597(3) 0.2925(6) 0.0813(18) Uani 1 1 d . . . . . H29 H 0.932455 0.133596 0.280706 0.098 Uiso 1 1 calc R U . . . C30 C 0.8657(6) 0.2075(2) 0.2412(5) 0.0683(16) Uani 1 1 d . . . . . H30 H 0.908537 0.214412 0.193995 0.082 Uiso 1 1 calc R U . . . C31 C 0.8020(7) 0.3221(5) 0.1367(7) 0.0514(17) Uani 0.790(2) 1 d D . P A 1 C32 C 0.9288(7) 0.3337(3) 0.1513(7) 0.0598(17) Uani 0.790(2) 1 d D . P A 1 C33 C 0.9624(11) 0.3573(6) 0.0703(10) 0.074(3) Uani 0.790(2) 1 d D . P A 1 H33 H 1.046044 0.363763 0.079651 0.088 Uiso 0.790(2) 1 calc R U P A 1 C34 C 0.8715(10) 0.3714(6) -0.0248(9) 0.081(3) Uani 0.790(2) 1 d D . P A 1 H34 H 0.894137 0.387130 -0.079017 0.097 Uiso 0.790(2) 1 calc R U P A 1 C35 C 0.7482(8) 0.3618(3) -0.0377(6) 0.072(2) Uani 0.790(2) 1 d D . P A 1 H35 H 0.687042 0.372040 -0.100316 0.087 Uiso 0.790(2) 1 calc R U P A 1 C37 C 0.7138(8) 0.3370(3) 0.0415(6) 0.0571(17) Uani 0.790(2) 1 d D . P A 1 H37 H 0.629874 0.330182 0.030513 0.069 Uiso 0.790(2) 1 calc R U P A 1 Br2A Br 0.6297(3) 0.32244(16) -0.0164(3) 0.0822(14) Uani 0.210(2) 1 d D . P A 2 C31A C 0.843(2) 0.323(2) 0.1718(18) 0.062(7) Uani 0.210(2) 1 d D . P A 2 C32A C 0.7938(18) 0.3372(12) 0.0639(16) 0.066(7) Uani 0.210(2) 1 d D . P A 2 C34A C 0.993(3) 0.371(2) 0.072(3) 0.064(9) Uani 0.210(2) 1 d D . P A 2 H34A H 1.044013 0.390499 0.041959 0.077 Uiso 0.210(2) 1 calc R U P A 2 C33A C 0.867(3) 0.365(2) 0.016(2) 0.075(9) Uani 0.210(2) 1 d D . P A 2 H33A H 0.833070 0.378284 -0.052012 0.091 Uiso 0.210(2) 1 calc R U P A 2 C35A C 1.043(2) 0.3501(17) 0.172(2) 0.100(12) Uani 0.210(2) 1 d D . P A 2 H35A H 1.128905 0.349575 0.203890 0.120 Uiso 0.210(2) 1 calc R U P A 2 C37A C 0.968(2) 0.3291(11) 0.227(2) 0.064(6) Uani 0.210(2) 1 d D . P A 2 H37A H 1.001543 0.319277 0.297475 0.076 Uiso 0.210(2) 1 calc R U P A 2 N12A N 0.275(3) 0.3516(13) 0.1249(19) 0.101(12) Uani 0.32(3) 1 d D . P B 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 Br1 0.1044(6) 0.0644(4) 0.0960(6) 0.0008(4) -0.0080(5) 0.0131(4) Ni1 0.0452(4) 0.0496(4) 0.0453(4) 0.0044(3) 0.0080(3) 0.0015(3) Br2 0.0550(5) 0.0932(7) 0.0861(7) -0.0239(5) 0.0002(4) 0.0025(4) N3 0.050(2) 0.050(2) 0.046(2) 0.0009(18) -0.0015(18) 0.0022(19) N2 0.051(2) 0.051(2) 0.040(2) 0.0002(17) 0.0053(18) 0.0010(18) N4 0.054(2) 0.058(2) 0.045(2) 0.001(2) 0.0129(19) -0.001(2) N1 0.049(2) 0.052(2) 0.045(2) 0.0059(18) 0.0079(18) 0.0031(18) N10 0.051(3) 0.107(4) 0.055(3) 0.006(3) 0.003(2) -0.009(3) N11 0.057(3) 0.132(5) 0.062(3) 0.018(3) 0.012(3) -0.021(3) N12 0.046(5) 0.22(2) 0.132(10) 0.059(11) 0.013(5) -0.004(7) N7 0.068(3) 0.056(3) 0.076(3) 0.006(2) 0.025(3) 0.010(2) N8 0.054(3) 0.052(3) 0.079(3) 0.002(2) 0.007(2) -0.005(2) N9 0.109(5) 0.060(3) 0.139(6) 0.022(4) -0.008(4) 0.002(3) N5 0.050(2) 0.050(2) 0.046(2) 0.0005(18) 0.0117(19) -0.0026(18) N6 0.059(3) 0.051(2) 0.048(2) -0.0052(19) 0.006(2) 0.0045(19) C38 0.050(3) 0.045(3) 0.052(3) 0.001(2) 0.006(2) 0.002(2) C2 0.053(3) 0.057(3) 0.071(4) -0.002(3) 0.010(3) -0.004(2) C3 0.047(3) 0.068(4) 0.086(4) -0.004(3) 0.004(3) -0.002(3) C4 0.066(3) 0.059(3) 0.065(3) -0.007(3) -0.014(3) 0.000(3) C5 0.066(3) 0.056(3) 0.052(3) 0.002(3) -0.010(3) 0.004(3) C6 0.053(3) 0.049(3) 0.046(3) 0.001(2) 0.005(2) 0.004(2) C7 0.049(3) 0.047(3) 0.048(3) 0.001(2) 0.008(2) 0.003(2) C8 0.068(4) 0.068(3) 0.041(3) 0.012(2) -0.002(2) -0.011(3) C9 0.085(4) 0.068(4) 0.059(4) 0.014(3) -0.008(3) -0.010(3) C10 0.125(7) 0.101(6) 0.071(5) 0.031(4) -0.003(4) -0.030(5) C11 0.128(8) 0.142(7) 0.072(5) 0.030(5) 0.015(5) -0.043(6) C12 0.108(6) 0.148(7) 0.067(5) 0.004(5) 0.028(4) -0.033(5) C13 0.072(4) 0.118(6) 0.061(4) 0.011(4) 0.013(3) -0.023(4) C14 0.067(4) 0.068(4) 0.070(4) 0.004(3) 0.030(3) 0.001(3) C15 0.073(4) 0.093(4) 0.076(4) 0.001(4) 0.039(4) -0.009(3) C16 0.105(5) 0.084(4) 0.069(4) 0.004(4) 0.047(4) -0.020(4) C17 0.092(5) 0.059(3) 0.068(4) 0.008(3) 0.031(3) -0.008(3) C18 0.064(3) 0.056(3) 0.039(3) 0.003(2) 0.013(2) -0.003(2) C19 0.052(3) 0.051(3) 0.043(3) 0.003(2) 0.008(2) 0.001(2) C20 0.056(3) 0.067(3) 0.050(3) 0.013(3) 0.005(2) 0.002(3) C21 0.073(4) 0.078(4) 0.053(3) 0.022(3) 0.015(3) 0.005(3) C22 0.071(4) 0.084(4) 0.067(4) 0.022(3) 0.020(3) -0.005(3) C23 0.061(3) 0.075(4) 0.065(3) 0.015(3) 0.017(3) -0.006(3) C24 0.061(3) 0.051(3) 0.042(3) -0.003(2) 0.009(2) -0.006(2) C25 0.071(4) 0.047(3) 0.047(3) 0.000(2) 0.009(3) -0.002(2) C26 0.053(3) 0.049(3) 0.049(3) -0.006(2) 0.008(2) 0.000(2) C27 0.110(5) 0.050(3) 0.064(4) 0.005(3) 0.018(4) 0.002(3) C28 0.102(5) 0.051(3) 0.085(5) 0.001(3) -0.003(4) 0.008(3) C29 0.082(5) 0.056(3) 0.090(5) -0.015(3) 0.006(3) 0.013(3) C30 0.063(4) 0.059(3) 0.072(4) -0.019(3) 0.008(3) 0.009(3) C31 0.050(4) 0.050(4) 0.058(5) -0.014(4) 0.023(3) -0.004(4) C32 0.049(4) 0.055(4) 0.075(5) -0.019(4) 0.020(4) -0.005(3) C33 0.067(5) 0.067(9) 0.101(6) -0.013(5) 0.047(5) -0.013(5) C34 0.092(5) 0.078(7) 0.091(7) 0.006(6) 0.054(5) -0.004(5) C35 0.078(5) 0.078(5) 0.063(5) 0.013(4) 0.026(4) 0.008(4) C37 0.048(4) 0.066(4) 0.061(4) -0.004(3) 0.022(4) -0.002(4) Br2A 0.068(2) 0.101(3) 0.066(2) 0.0029(17) 0.0078(17) -0.0111(18) C31A 0.072(12) 0.051(15) 0.067(14) -0.014(14) 0.029(10) -0.007(14) C32A 0.074(15) 0.066(17) 0.063(13) -0.012(12) 0.029(11) -0.007(15) C34A 0.077(17) 0.05(3) 0.081(16) 0.014(15) 0.045(14) 0.010(16) C33A 0.089(17) 0.07(2) 0.074(19) -0.007(17) 0.040(13) -0.006(16) C35A 0.081(14) 0.13(3) 0.096(18) 0.049(19) 0.032(14) -0.015(18) C37A 0.074(12) 0.052(15) 0.068(15) 0.013(14) 0.028(11) -0.008(13) N12A 0.070(14) 0.15(2) 0.083(15) -0.009(15) 0.026(11) -0.043(16) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 '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 N4 Ni1 N2 101.42(17) . . ? N4 Ni1 N5 77.92(17) . . ? N1 Ni1 N2 78.09(16) . . ? N1 Ni1 N4 179.33(17) . . ? N1 Ni1 N5 101.55(17) . . ? N10 Ni1 N2 166.72(19) . . ? N10 Ni1 N4 90.35(19) . . ? N10 Ni1 N1 90.09(19) . . ? N10 Ni1 N7 95.2(2) . . ? N10 Ni1 N5 92.0(2) . . ? N7 Ni1 N2 91.03(19) . . ? N7 Ni1 N4 89.65(19) . . ? N7 Ni1 N1 90.82(19) . . ? N7 Ni1 N5 165.68(19) . . ? N5 Ni1 N2 84.60(16) . . ? C5 N3 C38 120.8(5) . . ? C6 N3 C38 108.2(4) . . ? C6 N3 C5 131.0(5) . . ? C6 N2 Ni1 140.3(4) . . ? C6 N2 C7 107.2(4) . . ? C7 N2 Ni1 112.4(3) . . ? C14 N4 Ni1 124.5(4) . . ? C14 N4 C18 119.7(5) . . ? C18 N4 Ni1 115.5(4) . . ? C19 N1 Ni1 117.4(3) . . ? C19 N1 C20 117.6(5) . . ? C20 N1 Ni1 124.8(4) . . ? N11 N10 Ni1 129.4(5) . . ? N10 N11 N12 159.3(12) . . ? N10 N11 N12A 139.8(19) . . ? N8 N7 Ni1 127.1(5) . . ? N9 N8 N7 178.3(7) . . ? C24 N5 Ni1 112.5(3) . . ? C26 N5 Ni1 137.8(4) . . ? C26 N5 C24 107.8(4) . . ? C26 N6 C25 107.4(4) . . ? C26 N6 C30 130.1(5) . . ? C30 N6 C25 122.5(5) . . ? N3 C38 C2 118.2(5) . . ? C7 C38 N3 104.1(5) . . ? C7 C38 C2 137.7(5) . . ? C38 C2 H2 120.4 . . ? C3 C2 C38 119.3(6) . . ? C3 C2 H2 120.4 . . ? C2 C3 H3 119.1 . . ? C2 C3 C4 121.8(6) . . ? C4 C3 H3 119.1 . . ? C3 C4 H4 120.1 . . ? C5 C4 C3 119.7(5) . . ? C5 C4 H4 120.1 . . ? N3 C5 H5 119.9 . . ? C4 C5 N3 120.2(6) . . ? C4 C5 H5 119.9 . . ? N3 C6 C8 123.4(5) . . ? N2 C6 N3 110.3(5) . . ? N2 C6 C8 126.3(5) . . ? N2 C7 C19 118.3(4) . . ? C38 C7 N2 110.2(4) . . ? C38 C7 C19 131.4(5) . . ? C9 C8 C6 122.4(6) . . ? C9 C8 C13 120.2(6) . . ? C13 C8 C6 117.5(6) . . ? C8 C9 Br1 121.6(5) . . ? C8 C9 C10 119.5(8) . . ? C10 C9 Br1 118.9(6) . . ? C9 C10 H10 121.0 . . ? C11 C10 C9 118.1(9) . . ? C11 C10 H10 121.0 . . ? C10 C11 H11 118.6 . . ? C12 C11 C10 122.9(9) . . ? C12 C11 H11 118.6 . . ? C11 C12 H12 119.4 . . ? C11 C12 C13 121.2(10) . . ? C13 C12 H12 119.4 . . ? C8 C13 H13 121.0 . . ? C12 C13 C8 118.1(8) . . ? C12 C13 H13 121.0 . . ? N4 C14 H14 118.9 . . ? N4 C14 C15 122.3(6) . . ? C15 C14 H14 118.9 . . ? C14 C15 H15 120.5 . . ? C16 C15 C14 118.9(6) . . ? C16 C15 H15 120.5 . . ? C15 C16 H16 120.5 . . ? C17 C16 C15 119.0(6) . . ? C17 C16 H16 120.5 . . ? C16 C17 H17 119.5 . . ? C16 C17 C18 120.9(6) . . ? C18 C17 H17 119.5 . . ? N4 C18 C17 119.1(5) . . ? N4 C18 C24 115.0(5) . . ? C17 C18 C24 125.8(5) . . ? N1 C19 C7 113.8(5) . . ? N1 C19 C23 121.4(5) . . ? C23 C19 C7 124.8(5) . . ? N1 C20 H20 118.4 . . ? N1 C20 C21 123.1(5) . . ? C21 C20 H20 118.4 . . ? C20 C21 H21 120.6 . . ? C20 C21 C22 118.7(6) . . ? C22 C21 H21 120.6 . . ? C21 C22 H22 120.4 . . ? C21 C22 C23 119.3(6) . . ? C23 C22 H22 120.4 . . ? C19 C23 H23 120.1 . . ? C22 C23 C19 119.9(6) . . ? C22 C23 H23 120.1 . . ? N5 C24 C18 117.5(5) . . ? N5 C24 C25 109.0(5) . . ? C25 C24 C18 133.5(5) . . ? N6 C25 C27 116.9(6) . . ? C24 C25 N6 105.7(5) . . ? C24 C25 C27 137.3(6) . . ? N5 C26 N6 110.1(5) . . ? N5 C26 C31 122.8(6) . . ? N5 C26 C31A 128(2) . . ? N6 C26 C31 126.5(6) . . ? N6 C26 C31A 120(2) . . ? C25 C27 H27 120.7 . . ? C28 C27 C25 118.5(7) . . ? C28 C27 H27 120.7 . . ? C27 C28 H28 118.8 . . ? C27 C28 C29 122.3(7) . . ? C29 C28 H28 118.8 . . ? C28 C29 H29 119.7 . . ? C30 C29 C28 120.5(7) . . ? C30 C29 H29 119.7 . . ? N6 C30 H30 120.4 . . ? C29 C30 N6 119.1(7) . . ? C29 C30 H30 120.4 . . ? C32 C31 C26 122.3(7) . . ? C37 C31 C26 119.8(6) . . ? C37 C31 C32 117.9(7) . . ? C31 C32 Br2 121.3(6) . . ? C33 C32 Br2 118.4(6) . . ? C33 C32 C31 120.3(8) . . ? C32 C33 H33 119.8 . . ? C32 C33 C34 120.4(9) . . ? C34 C33 H33 119.8 . . ? C33 C34 H34 120.3 . . ? C35 C34 C33 119.3(9) . . ? C35 C34 H34 120.3 . . ? C34 C35 H35 119.6 . . ? C34 C35 C37 120.8(8) . . ? C37 C35 H35 119.6 . . ? C31 C37 C35 121.3(8) . . ? C31 C37 H37 119.3 . . ? C35 C37 H37 119.3 . . ? C32A C31A C26 118.4(16) . . ? C37A C31A C26 120.4(16) . . ? C37A C31A C32A 120.8(17) . . ? C31A C32A Br2A 122.0(15) . . ? C33A C32A Br2A 118.2(16) . . ? C33A C32A C31A 119.7(17) . . ? C33A C34A H34A 120.2 . . ? C35A C34A H34A 120.2 . . ? C35A C34A C33A 120(2) . . ? C32A C33A C34A 119(2) . . ? C32A C33A H33A 120.5 . . ? C34A C33A H33A 120.5 . . ? C34A C35A H35A 118.9 . . ? C34A C35A C37A 122(2) . . ? C37A C35A H35A 118.9 . . ? C31A C37A C35A 117(2) . . ? C31A C37A H37A 121.3 . . ? C35A C37A H37A 121.3 . . ? 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 C9 1.854(8) . ? Ni1 N2 2.138(4) . ? Ni1 N4 2.112(4) . ? Ni1 N1 2.097(4) . ? Ni1 N10 2.070(5) . ? Ni1 N7 2.089(5) . ? Ni1 N5 2.114(4) . ? Br2 C32 1.870(9) . ? N3 C38 1.406(7) . ? N3 C5 1.392(7) . ? N3 C6 1.364(7) . ? N2 C6 1.316(6) . ? N2 C7 1.379(7) . ? N4 C14 1.346(7) . ? N4 C18 1.346(7) . ? N1 C19 1.348(6) . ? N1 C20 1.356(7) . ? N10 N11 1.102(7) . ? N11 N12 1.259(11) . ? N11 N12A 1.272(15) . ? N7 N8 1.177(7) . ? N8 N9 1.149(7) . ? N5 C24 1.373(7) . ? N5 C26 1.325(7) . ? N6 C25 1.398(7) . ? N6 C26 1.365(7) . ? N6 C30 1.372(7) . ? C38 C2 1.414(8) . ? C38 C7 1.378(7) . ? C2 H2 0.9300 . ? C2 C3 1.347(8) . ? C3 H3 0.9300 . ? C3 C4 1.416(9) . ? C4 H4 0.9300 . ? C4 C5 1.337(9) . ? C5 H5 0.9300 . ? C6 C8 1.467(8) . ? C7 C19 1.470(7) . ? C8 C9 1.399(9) . ? C8 C13 1.431(10) . ? C9 C10 1.411(11) . ? C10 H10 0.9300 . ? C10 C11 1.390(14) . ? C11 H11 0.9300 . ? C11 C12 1.341(14) . ? C12 H12 0.9300 . ? C12 C13 1.383(10) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C14 C15 1.381(9) . ? C15 H15 0.9300 . ? C15 C16 1.368(10) . ? C16 H16 0.9300 . ? C16 C17 1.365(9) . ? C17 H17 0.9300 . ? C17 C18 1.407(8) . ? C18 C24 1.439(8) . ? C19 C23 1.375(8) . ? C20 H20 0.9300 . ? C20 C21 1.364(8) . ? C21 H21 0.9300 . ? C21 C22 1.364(9) . ? C22 H22 0.9300 . ? C22 C23 1.375(8) . ? C23 H23 0.9300 . ? C24 C25 1.379(8) . ? C25 C27 1.439(8) . ? C26 C31 1.484(9) . ? C26 C31A 1.450(17) . ? C27 H27 0.9300 . ? C27 C28 1.355(10) . ? C28 H28 0.9300 . ? C28 C29 1.380(11) . ? C29 H29 0.9300 . ? C29 C30 1.349(10) . ? C30 H30 0.9300 . ? C31 C32 1.416(9) . ? C31 C37 1.385(11) . ? C32 C33 1.388(14) . ? C33 H33 0.9300 . ? C33 C34 1.393(13) . ? C34 H34 0.9300 . ? C34 C35 1.373(13) . ? C35 H35 0.9300 . ? C35 C37 1.385(10) . ? C37 H37 0.9300 . ? Br2A C32A 1.855(17) . ? C31A C32A 1.407(18) . ? C31A C37A 1.38(2) . ? C32A C33A 1.38(2) . ? C34A H34A 0.9300 . ? C34A C33A 1.39(2) . ? C34A C35A 1.37(2) . ? C33A H33A 0.9300 . ? C35A H35A 0.9300 . ? C35A C37A 1.39(2) . ? C37A H37A 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 Br1 C9 C10 C11 -177.9(6) . . . . ? Ni1 N2 C6 N3 174.5(4) . . . . ? Ni1 N2 C6 C8 -4.9(9) . . . . ? Ni1 N2 C7 C38 -175.2(3) . . . . ? Ni1 N2 C7 C19 1.9(6) . . . . ? Ni1 N4 C14 C15 171.7(5) . . . . ? Ni1 N4 C18 C17 -174.0(4) . . . . ? Ni1 N4 C18 C24 4.4(6) . . . . ? Ni1 N1 C19 C7 2.5(6) . . . . ? Ni1 N1 C19 C23 -175.2(4) . . . . ? Ni1 N1 C20 C21 175.6(5) . . . . ? Ni1 N10 N11 N12 85(3) . . . . ? Ni1 N10 N11 N12A -99.6(19) . . . . ? Ni1 N5 C24 C18 14.1(6) . . . . ? Ni1 N5 C24 C25 -166.7(4) . . . . ? Ni1 N5 C26 N6 161.9(4) . . . . ? Ni1 N5 C26 C31 -26.5(9) . . . . ? Ni1 N5 C26 C31A -1.1(13) . . . . ? Br2 C32 C33 C34 -175.7(11) . . . . ? N3 C38 C2 C3 -1.9(8) . . . . ? N3 C38 C7 N2 -1.5(6) . . . . ? N3 C38 C7 C19 -178.0(5) . . . . ? N3 C6 C8 C9 -65.0(8) . . . . ? N3 C6 C8 C13 115.8(6) . . . . ? N2 C6 C8 C9 114.3(7) . . . . ? N2 C6 C8 C13 -64.8(8) . . . . ? N2 C7 C19 N1 -2.9(7) . . . . ? N2 C7 C19 C23 174.7(5) . . . . ? N4 C14 C15 C16 1.3(10) . . . . ? N4 C18 C24 N5 -12.6(7) . . . . ? N4 C18 C24 C25 168.5(6) . . . . ? N1 C19 C23 C22 -0.8(9) . . . . ? N1 C20 C21 C22 -0.7(10) . . . . ? N5 C24 C25 N6 -0.4(6) . . . . ? N5 C24 C25 C27 175.2(7) . . . . ? N5 C26 C31 C32 122.8(9) . . . . ? N5 C26 C31 C37 -54.6(12) . . . . ? N5 C26 C31A C32A -82(4) . . . . ? N5 C26 C31A C37A 105(4) . . . . ? N6 C25 C27 C28 -2.1(9) . . . . ? N6 C26 C31 C32 -67.0(12) . . . . ? N6 C26 C31 C37 115.6(9) . . . . ? N6 C26 C31A C32A 117(4) . . . . ? N6 C26 C31A C37A -56(5) . . . . ? C38 N3 C5 C4 -1.3(8) . . . . ? C38 N3 C6 N2 -1.2(6) . . . . ? C38 N3 C6 C8 178.2(5) . . . . ? C38 C2 C3 C4 0.0(9) . . . . ? C38 C7 C19 N1 173.4(5) . . . . ? C38 C7 C19 C23 -9.0(10) . . . . ? C2 C38 C7 N2 179.5(6) . . . . ? C2 C38 C7 C19 2.9(11) . . . . ? C2 C3 C4 C5 1.3(10) . . . . ? C3 C4 C5 N3 -0.7(9) . . . . ? C5 N3 C38 C2 2.6(7) . . . . ? C5 N3 C38 C7 -176.7(5) . . . . ? C5 N3 C6 N2 176.9(5) . . . . ? C5 N3 C6 C8 -3.7(9) . . . . ? C6 N3 C38 C2 -179.1(5) . . . . ? C6 N3 C38 C7 1.6(6) . . . . ? C6 N3 C5 C4 -179.2(6) . . . . ? C6 N2 C7 C38 0.8(6) . . . . ? C6 N2 C7 C19 177.9(5) . . . . ? C6 C8 C9 Br1 0.4(8) . . . . ? C6 C8 C9 C10 -177.2(6) . . . . ? C6 C8 C13 C12 178.8(6) . . . . ? C7 N2 C6 N3 0.3(6) . . . . ? C7 N2 C6 C8 -179.2(5) . . . . ? C7 C38 C2 C3 177.0(6) . . . . ? C7 C19 C23 C22 -178.2(6) . . . . ? C8 C9 C10 C11 -0.3(11) . . . . ? C9 C8 C13 C12 -0.3(9) . . . . ? C9 C10 C11 C12 -3.2(14) . . . . ? C10 C11 C12 C13 4.9(14) . . . . ? C11 C12 C13 C8 -3.0(12) . . . . ? C13 C8 C9 Br1 179.5(5) . . . . ? C13 C8 C9 C10 1.9(9) . . . . ? C14 N4 C18 C17 -0.6(8) . . . . ? C14 N4 C18 C24 177.8(5) . . . . ? C14 C15 C16 C17 0.0(11) . . . . ? C15 C16 C17 C18 -1.6(11) . . . . ? C16 C17 C18 N4 2.0(9) . . . . ? C16 C17 C18 C24 -176.3(6) . . . . ? C17 C18 C24 N5 165.7(5) . . . . ? C17 C18 C24 C25 -13.2(10) . . . . ? C18 N4 C14 C15 -1.0(9) . . . . ? C18 C24 C25 N6 178.5(6) . . . . ? C18 C24 C25 C27 -5.8(12) . . . . ? C19 N1 C20 C21 0.8(9) . . . . ? C20 N1 C19 C7 177.7(5) . . . . ? C20 N1 C19 C23 0.0(8) . . . . ? C20 C21 C22 C23 -0.1(11) . . . . ? C21 C22 C23 C19 0.8(11) . . . . ? C24 N5 C26 N6 -0.4(6) . . . . ? C24 N5 C26 C31 171.3(6) . . . . ? C24 N5 C26 C31A -163.4(11) . . . . ? C24 C25 C27 C28 -177.4(7) . . . . ? C25 N6 C26 N5 0.1(6) . . . . ? C25 N6 C26 C31 -171.2(6) . . . . ? C25 N6 C26 C31A 164.7(14) . . . . ? C25 N6 C30 C29 -3.5(8) . . . . ? C25 C27 C28 C29 -1.0(10) . . . . ? C26 N5 C24 C18 -178.6(5) . . . . ? C26 N5 C24 C25 0.5(6) . . . . ? C26 N6 C25 C24 0.2(6) . . . . ? C26 N6 C25 C27 -176.5(5) . . . . ? C26 N6 C30 C29 177.6(6) . . . . ? C26 C31 C32 Br2 -2.3(13) . . . . ? C26 C31 C32 C33 -179.9(11) . . . . ? C26 C31 C37 C35 178.3(8) . . . . ? C26 C31A C32A Br2A 0(6) . . . . ? C26 C31A C32A C33A 177(4) . . . . ? C26 C31A C37A C35A 174(4) . . . . ? C27 C28 C29 C30 2.0(11) . . . . ? C28 C29 C30 N6 0.2(10) . . . . ? C30 N6 C25 C24 -178.9(5) . . . . ? C30 N6 C25 C27 4.4(8) . . . . ? C30 N6 C26 N5 179.1(5) . . . . ? C30 N6 C26 C31 7.9(9) . . . . ? C30 N6 C26 C31A -16.3(15) . . . . ? C31 C32 C33 C34 2(2) . . . . ? C32 C31 C37 C35 0.8(14) . . . . ? C32 C33 C34 C35 0(2) . . . . ? C33 C34 C35 C37 -1.8(19) . . . . ? C34 C35 C37 C31 1.3(14) . . . . ? C37 C31 C32 Br2 175.1(7) . . . . ? C37 C31 C32 C33 -2.5(15) . . . . ? Br2A C32A C33A C34A -174(4) . . . . ? C31A C32A C33A C34A 9(7) . . . . ? C32A C31A C37A C35A 1(6) . . . . ? C34A C35A C37A C31A 9(6) . . . . ? C33A C34A C35A C37A -11(8) . . . . ? C35A C34A C33A C32A 1(8) . . . . ? C37A C31A C32A Br2A 173(3) . . . . ? C37A C31A C32A C33A -10(7) . . . . ? 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 12.8 0.5 '0 water' 2 -0.134 0.459 0.804 48.0 10.6 '1 water' 3 0.134 0.541 0.196 48.0 11.3 '1 water' 4 0.366 0.041 0.304 48.0 10.3 '1 water' 5 0.500 0.500 0.500 12.8 0.5 '0 water' 6 0.634 0.959 0.696 48.0 11.6 '1 water'