#------------------------------------------------------------------------------ #$Date: 2019-12-06 11:37:00 +0200 (Fri, 06 Dec 2019) $ #$Revision: 244931 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556434.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_1556434 loop_ _publ_author_name 'Yang, X.' 'Lunsford, A.' 'Darensbourg, M.Y.' _publ_section_title ; Connecting Main-Group Metals (Al, Ga, In) and Tungsten(0) Carbonyls via the N2S2 Metallo-Ligand Strategy ; _journal_name_full Inorganics _journal_page_first 115 _journal_paper_doi 10.3390/inorganics7090115 _journal_volume 7 _journal_year 2019 _chemical_formula_moiety 'C9 H18 Cl Ga N2 S2' _chemical_formula_sum 'C9 H18 Cl Ga N2 S2' _chemical_formula_weight 323.54 _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 _cell_angle_alpha 94.557(2) _cell_angle_beta 98.228(2) _cell_angle_gamma 114.796(2) _cell_formula_units_Z 2 _cell_length_a 7.3341(5) _cell_length_b 7.6637(5) _cell_length_c 12.6658(9) _cell_measurement_reflns_used 9382 _cell_measurement_temperature 100 _cell_measurement_theta_max 61.26 _cell_measurement_theta_min 3.57 _cell_volume 631.86(8) _computing_cell_refinement 'SAINT V8.32B (?, 2016)' _computing_data_reduction 'SAINT V8.32B (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100 _diffrn_detector 'Bruker CMOS area detector' _diffrn_detector_area_resol_mean 10.5 _diffrn_detector_type 'CMOS area detector' _diffrn_measured_fraction_theta_full 0.949 _diffrn_measured_fraction_theta_max 0.949 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker Micro-Source CMOS' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0270 _diffrn_reflns_av_unetI/netI 0.0232 _diffrn_reflns_Laue_measured_fraction_full 0.949 _diffrn_reflns_Laue_measured_fraction_max 0.949 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 11060 _diffrn_reflns_point_group_measured_fraction_full 0.949 _diffrn_reflns_point_group_measured_fraction_max 0.949 _diffrn_reflns_theta_full 61.257 _diffrn_reflns_theta_max 61.257 _diffrn_reflns_theta_min 3.569 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_target Mo _diffrn_source_type 'Incoatec I\ms' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 7.767 _exptl_absorpt_correction_T_max 0.1560 _exptl_absorpt_correction_T_min 0.0487 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.701 _exptl_crystal_description needle _exptl_crystal_F_000 332 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _refine_diff_density_max 1.417 _refine_diff_density_min -0.507 _refine_diff_density_rms 0.144 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 136 _refine_ls_number_reflns 1862 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.040 _refine_ls_R_factor_all 0.0500 _refine_ls_R_factor_gt 0.0498 _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^)+(0.0829P)^2^+2.5000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1389 _refine_ls_wR_factor_ref 0.1392 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1851 _reflns_number_total 1862 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file GaClN2S2.cif _cod_data_source_block cu_062517 _cod_database_code 1556434 _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 0.926 _shelx_estimated_absorpt_t_min 0.511 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B) ; _shelx_res_file ; TITL cu_062517_GaClN2S2_Py_ET2O_0m in P-1 cu_062517.res created by SHELXL-2017/1 at 14:18:16 on 02-Aug-2017 CELL 1.54178 7.3341 7.6637 12.6658 94.557 98.228 114.796 ZERR 2 0.0005 0.0005 0.0009 0.002 0.002 0.002 LATT 1 SFAC C H Cl Ga N S UNIT 18 36 2 2 4 4 L.S. 50 PLAN -6 0 0 SIZE 0.01 0.01 0.1 TEMP -173.15 HTAB CONF fmap 2 acta REM REM REM WGHT 0.082900 2.500000 FVAR 0.77565 GA1 4 0.375979 0.311768 0.243900 11.00000 0.02802 0.03345 = 0.03416 0.00661 0.00483 0.01649 CL1 3 0.280321 0.063783 0.109664 11.00000 0.04876 0.04046 = 0.03912 0.00206 0.00668 0.02429 S1 6 0.537434 0.244022 0.392863 11.00000 0.02939 0.04640 = 0.04079 0.01337 0.00469 0.01867 S2 6 0.638198 0.579489 0.207129 11.00000 0.02875 0.04226 = 0.05439 0.01766 0.00697 0.01694 N1 5 0.104440 0.192416 0.313552 11.00000 0.02626 0.03591 = 0.03376 0.00621 0.00396 0.01501 N2 5 0.180770 0.437367 0.178273 11.00000 0.03194 0.03914 = 0.04456 0.01163 0.00842 0.02057 C1 1 0.312146 0.096803 0.446781 11.00000 0.03010 0.04545 = 0.04419 0.01585 0.00736 0.01944 AFIX 23 H1A 2 0.326053 -0.018310 0.469641 11.00000 -1.20000 H1B 2 0.305818 0.174260 0.511346 11.00000 -1.20000 AFIX 0 C2 1 0.115259 0.029605 0.365174 11.00000 0.03684 0.03540 = 0.04356 0.01224 0.00970 0.01594 AFIX 23 H2A 2 0.106117 -0.072857 0.309039 11.00000 -1.20000 H2B 2 -0.002603 -0.027505 0.401573 11.00000 -1.20000 AFIX 0 C3 1 -0.072187 0.126852 0.224984 11.00000 0.02869 0.04167 = 0.04242 0.00429 0.00024 0.01485 AFIX 23 H3A 2 -0.194664 0.114371 0.254079 11.00000 -1.20000 H3B 2 -0.099885 -0.002481 0.187255 11.00000 -1.20000 AFIX 0 C4 1 -0.028732 0.276766 0.143143 11.00000 0.03664 0.04591 = 0.03942 0.00385 -0.00171 0.02085 AFIX 23 H4A 2 -0.042140 0.209983 0.070278 11.00000 -1.20000 H4B 2 -0.130519 0.330529 0.139146 11.00000 -1.20000 AFIX 0 C5 1 0.109906 0.344912 0.395950 11.00000 0.03704 0.04436 = 0.03927 0.00875 0.01053 0.02256 AFIX 23 H5A 2 0.247429 0.408473 0.443064 11.00000 -1.20000 H5B 2 0.009138 0.282622 0.441681 11.00000 -1.20000 AFIX 0 C6 1 0.062729 0.498148 0.346518 11.00000 0.04329 0.04234 = 0.04237 0.00306 0.00440 0.02458 AFIX 23 H6A 2 0.087616 0.603806 0.405025 11.00000 -1.20000 H6B 2 -0.084595 0.439327 0.313091 11.00000 -1.20000 AFIX 0 C7 1 0.185579 0.586353 0.262249 11.00000 0.03726 0.03933 = 0.04419 0.00374 0.00294 0.02059 AFIX 23 H7A 2 0.130607 0.669957 0.227261 11.00000 -1.20000 H7B 2 0.329455 0.669871 0.298196 11.00000 -1.20000 AFIX 0 C8 1 0.264153 0.528555 0.086796 11.00000 0.04154 0.04742 = 0.03942 0.01041 0.00562 0.02685 AFIX 23 H8A 2 0.183365 0.595357 0.056600 11.00000 -1.20000 H8B 2 0.251517 0.426454 0.029323 11.00000 -1.20000 AFIX 0 C9 1 0.485981 0.673372 0.121486 11.00000 0.03641 0.04250 = 0.04584 0.01544 0.00915 0.02066 AFIX 23 H9A 2 0.494160 0.793391 0.161748 11.00000 -1.20000 H9B 2 0.545609 0.708074 0.056484 11.00000 -1.20000 AFIX 0 HKLF 4 REM cu_062517_GaClN2S2_Py_ET2O_0m in P-1 REM R1 = 0.0498 for 1851 Fo > 4sig(Fo) and 0.0500 for all 1862 data REM 136 parameters refined using 0 restraints END WGHT 0.0826 1.7638 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, -y, -z+1 HTAB C1 S1_$1 EQIV $2 x-1, y-1, z HTAB C3 S2_$2 EQIV $3 -x, -y, -z HTAB C4 Cl1_$3 HTAB C5 S1 EQIV $4 -x+1, -y+1, -z+1 HTAB C5 S1_$4 EQIV $5 x-1, y, z HTAB C6 S1_$5 HTAB C6 S2_$5 HTAB C7 S2 EQIV $6 -x+1, -y+1, -z HTAB C9 Cl1_$6 REM Highest difference peak 1.417, deepest hole -0.507, 1-sigma level 0.144 Q1 1 0.3605 0.2584 0.3173 11.00000 0.05 1.42 Q2 1 0.4173 0.3627 0.1759 11.00000 0.05 1.20 Q3 1 0.4486 0.4162 0.3082 11.00000 0.05 1.14 Q4 1 0.3209 0.1845 0.1883 11.00000 0.05 1.03 Q5 1 0.6368 0.5899 0.2846 11.00000 0.05 0.82 Q6 1 0.5313 0.2628 0.3204 11.00000 0.05 0.70 ; _shelx_res_checksum 16054 _shelx_hkl_file ; -1 0 0 1288.17 45.3984 14 -3 0 0 532.362 20.7099 7 -3 0 0 525.211 19.6054 5 3 0 0 479.510 21.7579 7 -4 0 0 635.844 22.3291 5 -4 0 0 568.164 23.3780 7 4 0 0 511.454 24.6438 7 -5 0 0 0.97981 0.57078 18 -5 0 0 1.07385 0.46485 29 -5 0 0 1.59077 0.59168 12 -5 0 0 1.69938 1.23745 7 -5 0 0 1.08677 0.44221 20 -5 0 0 2.50724 0.75895 31 5 0 0 1.67105 1.72973 7 -6 0 0 2.24297 0.66714 12 -6 0 0 2.68241 0.67020 20 -6 0 0 3.05687 0.78526 31 -6 0 0 1.58599 0.63783 18 -6 0 0 1.99874 0.60933 29 -7 0 0 103.062 4.36779 29 -7 0 0 95.2362 4.16522 12 -7 0 0 103.388 4.43846 18 7 -1 0 40.7877 1.76174 19 -7 1 0 36.0351 2.08540 12 -7 1 0 37.5871 2.12833 29 -7 1 0 39.9642 2.18547 31 -7 1 0 39.3010 2.11632 20 -7 1 0 42.2213 2.49180 18 -6 1 0 175.033 6.79691 18 -6 1 0 167.710 6.67133 31 -6 1 0 152.743 6.45865 20 -6 1 0 160.132 6.56885 12 -6 1 0 154.568 6.34403 11 -6 1 0 159.344 6.47907 29 -5 1 0 2744.97 101.617 20 -5 1 0 3091.59 104.116 5 -5 1 0 3056.24 101.917 31 4 -1 0 1531.16 56.0513 7 -4 1 0 1479.02 54.2164 7 -4 1 0 1498.21 53.8012 5 -3 1 0 185.472 8.14996 5 -3 1 0 182.657 8.45031 7 -2 1 0 2568.27 95.8633 5 -2 1 0 2671.81 96.0764 14 -1 1 0 5569.25 195.971 14 0 -1 0 1144.42 47.1928 24 0 1 0 1125.73 47.5892 24 0 1 0 1184.00 40.4355 14 -1 -1 0 878.335 29.9540 5 1 1 0 806.475 30.0021 14 -2 -1 0 720.989 28.2055 7 -2 -1 0 745.886 26.7448 5 -3 -1 0 139.295 8.44121 7 -3 -1 0 143.585 6.97394 5 -4 -1 0 22.0146 1.52984 20 -4 -1 0 21.2969 3.26970 7 4 1 0 22.5679 3.99809 7 -5 -1 0 38.2181 2.25168 12 -5 -1 0 36.7051 2.32765 29 -5 -1 0 41.3203 2.31411 20 -5 -1 0 39.4860 2.37056 3 -5 -1 0 41.1798 2.71605 18 -6 -1 0 405.124 15.1512 29 -6 -1 0 395.689 15.1823 18 -6 -1 0 434.249 15.1336 12 -6 -1 0 416.179 14.7411 3 -6 -1 0 390.972 14.9693 20 7 -2 0 201.543 7.56772 19 -7 2 0 215.737 8.06769 20 -7 2 0 203.682 8.10315 12 -7 2 0 211.300 7.88447 11 -7 2 0 211.542 8.19797 31 -7 2 0 220.743 8.09868 29 -6 2 0 785.889 28.4306 18 -6 2 0 812.627 28.5040 31 -6 2 0 813.307 28.1426 11 -6 2 0 792.665 28.2826 20 -6 2 0 796.131 28.2359 29 -6 2 0 805.028 28.3721 12 5 -2 0 147.490 7.91289 5 -5 2 0 136.862 5.96970 31 -5 2 0 140.843 7.44013 5 -5 2 0 138.281 5.76962 20 -4 2 0 362.815 14.8429 5 3 -2 0 1232.70 43.0235 7 -3 2 0 1158.54 42.0226 5 -3 2 0 1147.10 42.5995 14 2 -2 0 635.915 24.0727 5 -2 2 0 680.219 28.1705 24 -2 2 0 674.023 23.8948 5 -2 2 0 669.009 22.9034 26 -2 2 0 663.566 24.9933 14 1 -2 0 687.774 30.8495 24 -1 2 0 797.849 30.7617 24 -1 2 0 776.983 27.7743 14 0 -2 0 78.6061 6.36494 24 0 -2 0 88.3341 3.23540 26 0 2 0 84.1950 7.00927 24 0 2 0 95.5238 4.62430 14 -1 -2 0 1601.84 57.7399 7 1 2 0 1625.91 57.0592 14 -2 -2 0 3228.40 114.105 7 -3 -2 0 656.420 27.8989 7 -4 -2 0 14.9120 1.48402 20 -4 -2 0 13.5636 1.57729 29 -4 -2 0 13.0985 2.88207 7 -4 -2 0 17.1405 1.77872 18 -4 -2 0 16.6808 1.49970 3 -4 -2 0 16.6406 1.13277 25 -4 -2 0 16.7159 1.05368 13 4 2 0 16.6830 3.75504 7 -5 -2 0 306.898 11.2893 3 -5 -2 0 304.131 10.8077 13 -5 -2 0 313.532 11.7855 20 -5 -2 0 291.484 11.7295 18 -5 -2 0 303.171 11.9207 29 -6 -2 0 178.169 7.10037 29 -6 -2 0 182.014 6.98438 18 -6 -2 0 176.311 6.67455 3 8 -3 0 101.658 3.96740 11 -8 3 0 99.1647 4.11625 12 -8 3 0 103.287 4.11840 29 -8 3 0 101.180 3.99232 11 7 -3 0 102.475 4.17881 23 7 -3 0 103.857 4.16006 4 -7 3 0 101.761 4.30155 20 -7 3 0 99.7465 4.25542 11 -7 3 0 101.516 4.46796 31 -7 3 0 99.3608 4.34228 12 -7 3 0 83.3694 4.04419 4 -7 3 0 106.110 4.33656 29 6 -3 0 217.845 7.95953 4 -6 3 0 193.912 7.97044 12 -6 3 0 201.784 7.97539 20 -6 3 0 205.634 7.87769 4 -6 3 0 196.084 8.10798 31 -6 3 0 207.828 8.29120 18 -6 3 0 202.697 7.95814 29 -6 3 0 198.219 7.83296 11 5 -3 0 531.095 20.8798 5 -5 3 0 510.165 18.4551 20 -5 3 0 507.624 20.1188 5 -5 3 0 499.859 18.6106 31 4 -3 0 430.362 17.1714 5 -4 3 0 418.927 16.6563 5 -4 3 0 424.366 14.9571 26 3 -3 0 128.821 6.26861 5 -3 3 0 125.007 7.14565 14 -3 3 0 122.721 4.82487 26 -3 3 0 129.580 5.94354 5 2 -3 0 331.637 12.8711 5 -2 3 0 321.770 14.0697 14 -2 3 0 340.233 12.5410 5 -2 3 0 308.131 11.5870 26 1 -3 0 8.06339 0.70568 26 1 -3 0 7.39417 1.25371 7 -1 3 0 6.98654 1.62093 14 0 -3 0 881.878 32.5717 7 0 -3 0 876.368 30.6585 26 0 3 0 906.214 33.1060 14 -1 -3 0 1506.95 54.6280 10 -1 -3 0 1638.11 57.8071 7 -1 -3 0 1642.25 54.4221 26 1 3 0 1558.77 55.3471 10 -2 -3 0 128.166 4.78173 26 -2 -3 0 119.016 7.82128 7 -2 -3 0 123.470 5.07936 10 2 3 0 124.957 5.73808 10 -3 -3 0 156.378 10.2334 7 -3 -3 0 175.355 6.25837 13 -3 -3 0 159.454 7.24459 29 -3 -3 0 177.868 6.72007 15 -3 -3 0 154.494 6.60310 3 -3 -3 0 167.268 7.08867 18 -3 -3 0 154.743 7.07516 20 -3 -3 0 166.451 6.23472 25 -3 -3 0 172.108 6.30184 26 -3 -3 0 185.454 6.86957 22 3 3 0 157.609 6.71434 20 -4 -3 0 176.141 6.53318 25 -4 -3 0 178.801 7.35139 18 -4 -3 0 176.327 6.90521 22 -4 -3 0 184.855 6.49243 13 -4 -3 0 167.401 7.47668 29 -4 -3 0 177.824 7.49552 20 -4 -3 0 170.529 6.87643 3 4 3 0 168.726 7.01827 20 -5 -3 0 2.88967 0.52733 25 -5 -3 0 1.95674 0.65551 18 -5 -3 0 1.81060 0.82536 29 -5 -3 0 1.63549 0.41640 13 -5 -3 0 2.46451 0.65680 3 8 -4 0 62.8447 2.67162 23 -8 4 0 61.5157 2.83193 12 -8 4 0 62.9358 2.75227 29 -8 4 0 59.2242 2.66559 11 7 -4 0 46.1500 2.37623 4 7 -4 0 48.1277 2.40890 23 -7 4 0 46.5819 2.50454 29 -7 4 0 50.7761 2.49628 11 -7 4 0 47.3541 2.53831 20 -7 4 0 46.7979 2.65039 31 -7 4 0 49.4116 2.61693 12 -7 4 0 52.5629 2.48091 4 6 -4 0 3.23178 0.72267 4 6 -4 0 1.97249 0.56862 27 -6 4 0 2.91317 0.68658 4 -6 4 0 1.71395 0.70881 31 -6 4 0 1.74767 0.59354 11 -6 4 0 2.15338 0.70291 12 -6 4 0 1.60895 0.61630 20 -6 4 0 1.53378 0.58264 27 -6 4 0 1.74312 0.60894 29 5 -4 0 11.0349 1.13983 4 5 -4 0 11.5268 0.91942 30 5 -4 0 12.8781 2.04074 5 -5 4 0 9.10825 0.79951 30 -5 4 0 12.2403 1.24847 20 -5 4 0 10.9892 1.12494 4 -5 4 0 13.5879 1.82365 5 -5 4 0 13.0426 1.09268 26 -4 4 0 375.693 13.4858 26 -3 4 0 52.4574 2.46335 26 -3 4 0 51.8277 4.46724 14 -2 4 0 79.2947 5.58839 14 -2 4 0 71.1260 3.78756 10 1 -4 0 475.551 17.6548 7 1 -4 0 421.706 15.6934 10 1 -4 0 464.983 15.5529 26 -1 4 0 411.292 18.3289 14 -1 4 0 410.548 16.2792 10 0 -4 0 37.2328 1.91864 26 0 -4 0 40.4694 3.44920 7 0 -4 0 35.2317 2.07482 10 0 4 0 35.8249 2.63351 10 -1 -4 0 521.776 18.2245 10 -1 -4 0 491.902 17.9331 26 -1 -4 0 519.542 21.5429 7 -1 -4 0 490.310 18.1972 15 1 4 0 504.362 19.0323 10 -2 -4 0 643.335 21.7160 10 -2 -4 0 568.281 21.8822 20 -2 -4 0 603.137 21.5559 22 -2 -4 0 605.974 21.3741 26 -2 -4 0 621.395 21.9567 18 -2 -4 0 593.074 25.5989 7 -2 -4 0 621.629 21.0944 13 -2 -4 0 561.425 21.4128 3 -2 -4 0 621.436 21.8083 1 -2 -4 0 605.084 21.9334 29 -2 -4 0 623.742 21.7143 15 -2 -4 0 605.363 21.1633 25 2 4 0 643.523 22.6238 10 2 4 0 576.808 21.4845 20 2 4 0 592.440 21.4088 29 -3 -4 0 43.5814 2.54138 1 -3 -4 0 50.5971 3.12932 29 -3 -4 0 46.3824 2.13561 25 -3 -4 0 44.1516 2.07871 13 -3 -4 0 45.1531 2.52183 22 -3 -4 0 47.0992 2.79239 18 -3 -4 0 54.8860 2.69649 15 -3 -4 0 46.4537 2.46871 3 -3 -4 0 48.9913 3.42213 20 3 4 0 37.5548 2.46047 20 3 4 0 41.3906 2.38382 29 -4 -4 0 25.0365 2.34217 29 -4 -4 0 22.3712 1.57531 3 -4 -4 0 21.9824 1.27921 25 -4 -4 0 26.4958 1.76784 15 -4 -4 0 21.9035 1.24903 13 -4 -4 0 23.0093 1.80019 18 -4 -4 0 26.3224 1.63603 22 8 -5 0 1.30680 0.44511 23 8 -5 0 1.22481 0.43668 11 -8 5 0 0.78726 0.36915 11 -8 5 0 1.39105 0.52658 12 -8 5 0 1.87587 0.49028 29 7 -5 0 4.66706 0.69988 27 7 -5 0 3.66972 0.65644 23 7 -5 0 4.05094 0.68066 4 -7 5 0 3.33973 0.82518 31 -7 5 0 2.52145 0.59432 11 -7 5 0 3.42322 0.76557 20 -7 5 0 4.12991 0.82881 12 -7 5 0 3.40301 0.68479 29 6 -5 0 40.5488 1.99149 9 6 -5 0 42.2093 2.02217 27 6 -5 0 40.3844 2.18399 4 6 -5 0 38.9185 2.17188 23 6 -5 0 44.0034 1.98128 30 -6 5 0 34.3642 1.97413 27 -6 5 0 37.1778 2.17213 4 -6 5 0 42.0802 2.43244 29 -6 5 0 41.7703 2.44158 20 -6 5 0 40.7654 2.35225 12 -6 5 0 34.0429 1.79313 30 5 -5 0 118.168 4.41000 9 5 -5 0 116.968 4.37508 30 5 -5 0 108.931 4.60037 4 5 -5 0 121.774 4.46095 27 -5 5 0 108.797 5.52920 6 -5 5 0 105.576 5.26218 18 -5 5 0 106.511 4.43629 27 -5 5 0 105.645 4.95437 29 -5 5 0 103.228 4.24388 30 -5 5 0 103.149 4.62020 4 -5 5 0 108.119 4.91924 12 -5 5 0 106.645 4.92046 20 4 -5 0 251.377 9.18863 30 4 -5 0 260.824 8.96239 16 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2 12 167.448 6.81655 15 -1 2 12 169.992 6.64144 1 -1 2 12 167.848 6.79679 22 0 -2 -12 209.815 7.58639 9 0 -2 -12 206.138 7.63122 1 0 -2 -12 210.901 7.68764 27 0 -2 -12 209.992 7.61724 22 0 -2 -12 206.284 7.56503 28 0 -2 -12 214.225 7.68986 15 0 -2 -12 209.966 7.60891 30 0 2 12 206.659 8.08832 15 0 2 12 202.682 7.99888 22 0 2 12 216.567 7.97022 1 -1 -2 -12 25.7577 1.24631 21 -1 -2 -12 27.4466 1.33564 9 -1 -2 -12 25.6720 1.30896 22 -1 -2 -12 26.9561 1.45674 27 -1 -2 -12 27.6019 1.38427 1 1 2 12 25.5269 1.70706 1 1 2 12 26.1681 1.68450 22 5 -3 -12 235.394 8.47738 23 -5 3 12 229.757 8.27526 13 4 -3 -12 220.284 8.13855 4 4 -3 -12 213.584 8.10789 23 -4 3 12 228.434 7.92538 13 -4 3 12 216.650 7.98370 25 3 -3 -12 6.38114 0.84798 27 3 -3 -12 5.62570 0.73434 4 3 -3 -12 5.50061 0.72248 23 3 -3 -12 6.12265 0.70411 22 -3 3 12 5.87892 1.01349 22 -3 3 12 6.03604 0.71645 13 -3 3 12 5.05644 0.73481 25 2 -3 -12 142.293 5.78019 4 2 -3 -12 147.178 5.50880 30 2 -3 -12 147.067 5.59196 27 2 -3 -12 148.887 5.52440 22 2 -3 -12 151.077 5.48931 9 -2 3 12 161.035 6.06586 22 -2 3 12 151.303 5.55583 13 -2 3 12 143.876 5.62010 25 1 -3 -12 112.786 4.42631 1 1 -3 -12 116.969 4.43367 22 1 -3 -12 114.982 4.41749 30 1 -3 -12 121.422 4.51984 27 1 -3 -12 116.956 4.39349 9 -1 3 12 121.253 4.87493 22 -1 3 12 116.810 4.41817 13 -1 3 12 114.727 4.73569 1 0 -3 -12 38.5742 1.76105 1 0 -3 -12 38.6167 1.69909 9 0 -3 -12 37.4137 1.69924 22 0 -3 -12 39.5869 1.82980 27 0 3 12 38.8948 2.07765 22 0 3 12 38.1484 2.04455 1 -4 4 12 70.4541 2.76976 13 3 -4 -12 208.244 7.51873 27 3 -4 -12 210.505 7.45459 9 -3 4 12 208.842 7.51365 13 2 -4 -12 43.1551 1.82835 9 2 -4 -12 43.5792 1.91962 27 -2 4 12 43.4340 1.87870 13 0 4 -13 76.7690 3.22564 11 0 -4 13 80.5172 3.42150 1 -1 4 -13 67.8175 2.89300 11 1 -4 13 66.7170 3.02000 1 2 3 -13 176.914 6.41703 11 -2 -3 13 180.809 6.67142 22 -2 -3 13 163.241 6.47781 1 1 3 -13 166.676 6.11898 11 1 3 -13 155.325 5.97010 19 -1 -3 13 161.903 6.27125 1 0 3 -13 2.18400 0.48561 19 0 3 -13 1.14556 0.48010 11 0 -3 13 1.43012 0.71602 1 -1 3 -13 73.1086 3.06502 11 1 -3 13 67.9468 3.06520 8 1 -3 13 65.4888 3.11506 1 -2 3 -13 73.5774 3.09277 11 2 -3 13 68.2130 3.06652 8 3 2 -13 141.889 5.22234 11 -3 -2 13 135.409 5.48994 22 2 2 -13 14.5087 0.86505 19 2 2 -13 14.6809 1.04174 11 -2 -2 13 16.6596 1.45253 22 -2 -2 13 14.4737 1.36936 1 -2 -2 13 16.4236 1.48595 15 1 2 -13 203.913 7.11369 19 1 2 -13 191.011 7.28654 11 1 2 -13 199.477 7.11223 1 -1 -2 13 194.321 7.53718 22 -1 -2 13 183.815 7.55546 15 -1 -2 13 199.212 7.53636 1 0 2 -13 608.975 20.8976 1 0 2 -13 637.561 21.2441 11 0 2 -13 597.055 21.2778 4 0 -2 13 587.501 21.3309 1 0 -2 13 575.662 21.3839 15 -1 2 -13 34.1190 1.56451 28 -1 2 -13 36.0184 1.66707 1 -1 2 -13 37.6821 1.94476 11 -1 2 -13 35.7450 1.93242 4 1 -2 13 32.5577 1.98435 8 1 -2 13 32.1954 1.81525 28 1 -2 13 34.1190 2.14366 1 -2 2 -13 3.85479 0.70132 11 -2 2 -13 2.97478 0.46371 1 -2 2 -13 3.75885 0.73318 4 -2 2 -13 3.46807 0.43219 21 -2 2 -13 3.85038 0.59486 27 -2 2 -13 3.93193 0.53363 9 2 -2 13 3.01268 0.62450 8 2 -2 13 2.92536 0.74682 1 4 1 -13 111.247 4.18162 11 -4 -1 13 110.275 4.47796 22 3 1 -13 57.6640 2.49902 11 -3 -1 13 58.8370 2.84113 22 2 1 -13 137.838 5.08032 1 2 1 -13 140.730 5.45733 23 2 1 -13 145.224 5.28850 11 -2 -1 13 128.059 5.56507 15 -2 -1 13 128.140 5.45858 1 -2 -1 13 137.634 5.62693 22 1 1 -13 276.948 10.1182 11 1 1 -13 275.308 10.2639 4 1 1 -13 275.240 10.2913 23 1 1 -13 284.501 9.93904 1 -1 -1 13 280.387 10.4571 22 -1 -1 13 267.113 10.4681 15 -1 -1 13 280.578 10.3839 1 0 1 -13 161.593 6.40019 4 0 1 -13 166.079 6.04140 1 0 1 -13 164.036 6.30757 11 0 -1 13 160.781 6.51198 1 0 -1 13 160.150 6.37658 8 0 -1 13 161.476 6.64759 15 -1 1 -13 0.41043 0.33125 30 -1 1 -13 0.92666 0.32452 28 -1 1 -13 0.84234 0.54539 27 -1 1 -13 0.41712 0.40605 1 -1 1 -13 0.79026 0.51505 4 -1 1 -13 0.62958 0.37830 9 1 -1 13 0.22662 0.52440 8 1 -1 13 0.93801 0.54161 28 1 -1 13 -0.1788 0.74971 1 -2 1 -13 1.79440 0.41142 1 -2 1 -13 1.88247 0.55395 27 -2 1 -13 2.24278 0.38617 21 -2 1 -13 2.43406 0.43636 9 2 -1 13 1.75636 0.72106 1 2 -1 13 1.76064 0.50707 8 4 0 -13 4.81565 0.52018 11 4 0 -13 5.14994 0.59894 23 -4 0 13 5.50488 0.67478 13 -4 0 13 3.89331 0.71255 22 3 0 -13 16.6817 1.23141 4 3 0 -13 16.2597 1.14619 23 3 0 -13 15.8603 1.02776 11 -3 0 13 16.8865 1.53057 22 2 0 -13 1.76157 0.47707 11 2 0 -13 2.01769 0.58561 23 2 0 -13 2.99151 0.63484 4 -2 0 13 2.09235 0.80726 22 -2 0 13 2.52148 0.85266 15 1 0 -13 99.0420 4.23233 4 1 0 -13 102.267 3.93808 1 1 0 -13 101.538 3.91545 22 1 0 -13 94.8645 4.22121 23 -1 0 13 100.389 4.55035 15 -1 0 13 102.949 4.39480 1 -1 0 13 98.6488 4.45581 22 0 0 -13 19.0313 1.19802 22 0 0 -13 21.1940 1.30762 27 0 0 -13 20.9856 1.45998 4 0 0 -13 19.9102 1.27709 1 0 0 13 19.4663 1.73606 1 0 0 13 19.5489 1.87238 15 0 0 13 19.9239 1.80675 22 -1 0 -13 222.709 7.82016 1 -1 0 -13 216.264 7.72743 21 -1 0 -13 211.481 7.76543 30 -1 0 -13 212.704 8.17979 4 -1 0 -13 219.689 7.77238 9 -1 0 -13 222.118 7.88826 27 1 0 13 212.424 8.12172 1 4 -1 -13 46.6488 2.12282 23 -4 1 13 46.9386 1.99138 13 -4 1 13 43.8070 2.28833 22 3 -1 -13 67.8762 2.96010 23 3 -1 -13 68.0400 2.96677 4 -3 1 13 64.3382 2.73205 13 -3 1 13 69.3277 3.23142 22 2 -1 -13 41.4396 1.89437 22 2 -1 -13 41.2178 2.10567 4 2 -1 -13 41.1858 2.10785 23 -2 1 13 38.9313 2.42784 15 -2 1 13 41.4800 2.42713 22 1 -1 -13 61.3205 2.87794 23 1 -1 -13 63.2403 2.65148 27 1 -1 -13 63.9060 2.58128 22 1 -1 -13 57.4680 2.59011 1 1 -1 -13 60.0173 2.85878 4 -1 1 13 60.7382 3.15315 15 -1 1 13 60.4056 3.09353 22 -1 1 13 62.6072 2.99790 1 0 -1 -13 217.448 7.70014 22 0 -1 -13 206.688 8.08195 4 0 -1 -13 220.719 7.76417 1 0 -1 -13 214.772 7.69697 9 0 -1 -13 211.488 7.70493 30 0 -1 -13 219.146 7.80975 27 0 1 13 213.268 8.04244 1 0 1 13 211.080 8.11921 22 -1 -1 -13 231.077 8.00425 9 -1 -1 -13 229.431 8.10184 27 -1 -1 -13 236.018 8.03712 1 -1 -1 -13 203.733 7.98494 21 1 1 13 225.068 8.26881 1 4 -2 -13 130.176 5.07340 23 -4 2 13 136.437 4.91930 13 3 -2 -13 8.22747 0.81323 23 3 -2 -13 8.34993 0.83804 4 -3 2 13 9.17591 0.82264 13 -3 2 13 9.56113 1.22399 22 -3 2 13 9.08418 0.83281 25 2 -2 -13 16.6623 1.02128 22 2 -2 -13 15.6305 1.15596 23 2 -2 -13 14.9018 1.13570 4 2 -2 -13 16.5075 1.07383 27 -2 2 13 17.1935 1.53627 22 1 -2 -13 53.3728 2.17498 22 1 -2 -13 51.5866 2.22022 27 1 -2 -13 50.4063 2.13336 9 1 -2 -13 48.8573 2.19106 1 1 -2 -13 46.6280 2.37743 4 -1 2 13 54.3170 2.64192 22 -1 2 13 52.7243 2.52797 1 0 -2 -13 17.8960 1.10402 1 0 -2 -13 18.3432 1.09294 27 0 -2 -13 15.7654 0.96657 22 0 -2 -13 17.5855 0.97350 9 0 2 13 18.3445 1.43639 22 0 2 13 15.6982 1.38818 1 -3 3 13 63.1687 2.51685 13 1 2 -14 20.4189 1.15180 11 -1 -2 14 16.9271 1.34315 1 0 2 -14 22.5293 1.32641 11 0 2 -14 24.2003 1.19903 1 0 -2 14 25.1223 1.63730 1 2 1 -14 49.0639 2.05751 11 -2 -1 14 42.4472 2.23224 1 -2 -1 14 47.4525 2.36235 22 1 1 -14 3.14409 0.48691 1 1 1 -14 1.81022 0.44734 11 -1 -1 14 3.04245 0.79508 22 -1 -1 14 3.23045 0.76521 1 0 1 -14 41.1624 1.78837 1 0 -1 14 38.0574 2.17724 1 3 0 -14 19.6335 1.17734 23 -3 0 14 20.7571 1.45271 22 2 0 -14 32.0776 1.66835 23 -2 0 14 31.3838 1.94970 22 1 0 -14 215.886 7.35625 1 1 0 -14 195.045 7.74628 4 -1 0 14 205.099 7.68799 1 -1 0 14 203.153 7.71877 22 0 0 -14 216.662 7.65935 1 0 0 14 213.060 7.99392 1 2 -1 -14 91.1070 3.67631 23 -2 1 14 90.1840 3.81660 22 1 -1 -14 21.3833 1.13318 22 -1 1 14 22.2567 1.68146 22 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.1560 _exptl_absorpt_correction_T_min 0.0487 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 1.54178 7.335 7.666 12.655 94.563 98.169 114.781 ) ; _shelx_hkl_checksum 67667 _olex2_diffrn_ambient_temperature_device 'Oxford 700' _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 Ga1 Ga 0.37598(9) 0.31177(8) 0.24390(5) 0.0309(3) Uani 1 1 d . . . . . Cl1 Cl 0.2803(2) 0.06378(19) 0.10966(11) 0.0416(4) Uani 1 1 d . . . . . S1 S 0.5374(2) 0.2440(2) 0.39286(11) 0.0380(4) Uani 1 1 d . . . . . S2 S 0.6382(2) 0.5795(2) 0.20713(12) 0.0408(4) Uani 1 1 d . . . . . N1 N 0.1044(6) 0.1924(6) 0.3136(3) 0.0316(9) Uani 1 1 d . . . . . N2 N 0.1808(7) 0.4374(6) 0.1783(4) 0.0364(10) Uani 1 1 d . . . . . C1 C 0.3121(8) 0.0968(8) 0.4468(5) 0.0383(12) Uani 1 1 d . . . . . H1A H 0.326053 -0.018310 0.469641 0.046 Uiso 1 1 calc R . . . . H1B H 0.305818 0.174260 0.511346 0.046 Uiso 1 1 calc R . . . . C2 C 0.1153(9) 0.0296(8) 0.3652(5) 0.0380(12) Uani 1 1 d . . . . . H2A H 0.106117 -0.072857 0.309039 0.046 Uiso 1 1 calc R . . . . H2B H -0.002603 -0.027505 0.401573 0.046 Uiso 1 1 calc R . . . . C3 C -0.0722(8) 0.1269(8) 0.2250(5) 0.0386(12) Uani 1 1 d . . . . . H3A H -0.194664 0.114371 0.254079 0.046 Uiso 1 1 calc R . . . . H3B H -0.099885 -0.002481 0.187255 0.046 Uiso 1 1 calc R . . . . C4 C -0.0287(9) 0.2768(8) 0.1431(5) 0.0408(13) Uani 1 1 d . . . . . H4A H -0.042140 0.209983 0.070278 0.049 Uiso 1 1 calc R . . . . H4B H -0.130519 0.330529 0.139146 0.049 Uiso 1 1 calc R . . . . C5 C 0.1099(9) 0.3449(8) 0.3960(4) 0.0381(12) Uani 1 1 d . . . . . H5A H 0.247429 0.408473 0.443064 0.046 Uiso 1 1 calc R . . . . H5B H 0.009138 0.282622 0.441681 0.046 Uiso 1 1 calc R . . . . C6 C 0.0627(9) 0.4981(8) 0.3465(5) 0.0412(13) Uani 1 1 d . . . . . H6A H 0.087616 0.603806 0.405025 0.049 Uiso 1 1 calc R . . . . H6B H -0.084595 0.439327 0.313091 0.049 Uiso 1 1 calc R . . . . C7 C 0.1856(9) 0.5864(8) 0.2622(5) 0.0396(12) Uani 1 1 d . . . . . H7A H 0.130607 0.669957 0.227261 0.048 Uiso 1 1 calc R . . . . H7B H 0.329455 0.669871 0.298196 0.048 Uiso 1 1 calc R . . . . C8 C 0.2642(9) 0.5286(8) 0.0868(5) 0.0402(13) Uani 1 1 d . . . . . H8A H 0.183365 0.595357 0.056600 0.048 Uiso 1 1 calc R . . . . H8B H 0.251517 0.426454 0.029323 0.048 Uiso 1 1 calc R . . . . C9 C 0.4860(9) 0.6734(8) 0.1215(5) 0.0397(13) Uani 1 1 d . . . . . H9A H 0.494160 0.793391 0.161748 0.048 Uiso 1 1 calc R . . . . H9B H 0.545609 0.708074 0.056484 0.048 Uiso 1 1 calc R . . . . 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 Ga1 0.0280(4) 0.0334(4) 0.0342(4) 0.0066(3) 0.0048(3) 0.0165(3) Cl1 0.0488(9) 0.0405(7) 0.0391(7) 0.0021(5) 0.0067(6) 0.0243(6) S1 0.0294(7) 0.0464(8) 0.0408(7) 0.0134(6) 0.0047(6) 0.0187(6) S2 0.0288(7) 0.0423(7) 0.0544(8) 0.0177(6) 0.0070(6) 0.0169(6) N1 0.026(2) 0.036(2) 0.034(2) 0.0062(18) 0.0040(19) 0.0150(19) N2 0.032(2) 0.039(2) 0.045(3) 0.012(2) 0.008(2) 0.021(2) C1 0.030(3) 0.045(3) 0.044(3) 0.016(2) 0.007(2) 0.019(3) C2 0.037(3) 0.035(3) 0.044(3) 0.012(2) 0.010(3) 0.016(2) C3 0.029(3) 0.042(3) 0.042(3) 0.004(2) 0.000(2) 0.015(2) C4 0.037(3) 0.046(3) 0.039(3) 0.004(2) -0.002(3) 0.021(3) C5 0.037(3) 0.044(3) 0.039(3) 0.009(2) 0.011(2) 0.023(3) C6 0.043(3) 0.042(3) 0.042(3) 0.003(2) 0.004(3) 0.025(3) C7 0.037(3) 0.039(3) 0.044(3) 0.004(2) 0.003(3) 0.021(3) C8 0.042(3) 0.047(3) 0.039(3) 0.010(2) 0.006(3) 0.027(3) C9 0.036(3) 0.043(3) 0.046(3) 0.015(2) 0.009(3) 0.021(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 Cl1 Ga1 S1 107.76(5) . . Cl1 Ga1 S2 109.29(6) . . S2 Ga1 S1 101.37(5) . . N1 Ga1 Cl1 97.19(12) . . N1 Ga1 S1 85.80(12) . . N1 Ga1 S2 148.54(12) . . N2 Ga1 Cl1 98.33(13) . . N2 Ga1 S1 148.60(13) . . N2 Ga1 S2 85.69(13) . . N2 Ga1 N1 73.65(16) . . C1 S1 Ga1 98.85(18) . . C9 S2 Ga1 98.78(18) . . C2 N1 Ga1 105.6(3) . . C2 N1 C5 110.3(4) . . C3 N1 Ga1 107.1(3) . . C3 N1 C2 112.3(4) . . C3 N1 C5 112.2(4) . . C5 N1 Ga1 109.0(3) . . C4 N2 Ga1 107.2(3) . . C7 N2 Ga1 109.3(3) . . C7 N2 C4 111.3(4) . . C8 N2 Ga1 106.6(3) . . C8 N2 C4 112.1(4) . . C8 N2 C7 110.2(4) . . C2 C1 S1 112.4(4) . . N1 C2 C1 111.4(4) . . N1 C3 C4 109.9(4) . . N2 C4 C3 110.2(4) . . N1 C5 C6 112.8(4) . . C5 C6 C7 115.0(5) . . N2 C7 C6 112.7(5) . . N2 C8 C9 111.3(5) . . C8 C9 S2 112.7(4) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ga1 Cl1 2.2409(14) . Ga1 S1 2.2942(14) . Ga1 S2 2.2855(15) . Ga1 N1 2.164(4) . Ga1 N2 2.147(4) . S1 C1 1.831(5) . S2 C9 1.842(5) . N1 C2 1.479(7) . N1 C3 1.462(7) . N1 C5 1.487(7) . N2 C4 1.485(8) . N2 C7 1.483(7) . N2 C8 1.476(7) . C1 C2 1.511(8) . C3 C4 1.572(8) . C5 C6 1.512(8) . C6 C7 1.512(8) . C8 C9 1.508(8) . 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 Ga1 S1 C1 C2 15.3(4) . . . . Ga1 S2 C9 C8 -12.7(4) . . . . Ga1 N1 C2 C1 56.5(5) . . . . Ga1 N1 C3 C4 -39.7(5) . . . . Ga1 N1 C5 C6 74.4(5) . . . . Ga1 N2 C4 C3 37.6(5) . . . . Ga1 N2 C7 C6 -75.3(5) . . . . Ga1 N2 C8 C9 -55.7(5) . . . . S1 C1 C2 N1 -48.5(6) . . . . N1 C3 C4 N2 1.6(6) . . . . N1 C5 C6 C7 -50.6(7) . . . . N2 C8 C9 S2 45.5(6) . . . . C2 N1 C3 C4 -155.2(4) . . . . C2 N1 C5 C6 -170.1(5) . . . . C3 N1 C2 C1 172.9(4) . . . . C3 N1 C5 C6 -44.0(6) . . . . C4 N2 C7 C6 43.0(6) . . . . C4 N2 C8 C9 -172.7(4) . . . . C5 N1 C2 C1 -61.2(6) . . . . C5 N1 C3 C4 79.9(5) . . . . C5 C6 C7 N2 50.6(7) . . . . C7 N2 C4 C3 -81.9(5) . . . . C7 N2 C8 C9 62.8(6) . . . . C8 N2 C4 C3 154.2(4) . . . . C8 N2 C7 C6 167.9(4) . . . .