#------------------------------------------------------------------------------ #$Date: 2021-05-27 05:01:29 +0300 (Thu, 27 May 2021) $ #$Revision: 265524 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707506.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_7707506 loop_ _publ_author_name 'Dehmel, Maximilian' 'K\"ohler, Angelina' 'G\"orls, Helmar' 'Kretschmer, Robert' _publ_section_title ; Synthesis, characterization, and reactivity of group 13 hydride complexes based on amido-amine ligands ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT01454D _journal_year 2021 _chemical_formula_moiety 'C19 H32 Cl Ga N2' _chemical_formula_sum 'C19 H32 Cl Ga N2' _chemical_formula_weight 393.63 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-04-21 deposited with the CCDC. 2021-05-20 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 108.261(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.6665(3) _cell_length_b 8.5936(2) _cell_length_c 17.8625(4) _cell_measurement_reflns_used 14377 _cell_measurement_temperature 133(2) _cell_measurement_theta_max 27.482 _cell_measurement_theta_min 2.401 _cell_volume 1992.20(8) _computing_cell_refinement DENZO _computing_data_collection COLLECT _computing_data_reduction DENZO _computing_molecular_graphics SHELXTL/PC _computing_publication_material 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 133(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'phi + omega - scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0433 _diffrn_reflns_av_unetI/netI 0.0328 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 14377 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.482 _diffrn_reflns_theta_min 2.401 _exptl_absorpt_coefficient_mu 1.517 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6985 _exptl_absorpt_correction_type multi-scan _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_crystal_colour colourless _exptl_crystal_density_diffrn 1.312 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 832 _exptl_crystal_size_max 0.092 _exptl_crystal_size_mid 0.090 _exptl_crystal_size_min 0.088 _refine_diff_density_max 0.395 _refine_diff_density_min -0.466 _refine_diff_density_rms 0.064 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 216 _refine_ls_number_reflns 4514 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.0405 _refine_ls_R_factor_gt 0.0338 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+2.6678P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0710 _refine_ls_wR_factor_ref 0.0742 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3940 _reflns_number_total 4514 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01454d2.cif _cod_data_source_block FO7063_9a _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7707506 _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_min 0.873 _shelx_estimated_absorpt_t_max 0.878 _shelx_res_file ; TITL p21c in P2(1)/c fo7063.res created by SHELXL-2018/3 at 16:56:24 on 20-Apr-2021 CELL 0.71073 13.6665 8.5936 17.8625 90.000 108.261 90.000 ZERR 4.00 0.0003 0.0002 0.0004 0.000 0.001 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N CL GA UNIT 76 128 8 4 4 L.S. 8 BOND $H FMAP 2 PLAN 20 ACTA SHEL 9999.0 0.77 TEMP -140 SIZE 0.092 0.090 0.088 REM COLOR:colourless WGHT 0.016500 2.667800 FVAR 0.37408 GA1 5 0.262881 0.496399 0.785306 11.00000 0.01571 0.01674 = 0.01231 -0.00069 0.00447 -0.00250 CL1 4 0.183466 0.706075 0.812035 11.00000 0.04267 0.02266 = 0.03074 -0.00504 0.01846 0.00308 N1 3 0.238972 0.471488 0.677628 11.00000 0.01581 0.01801 = 0.01377 -0.00183 0.00649 -0.00364 N2 3 0.151908 0.326829 0.775551 11.00000 0.01646 0.01840 = 0.01486 0.00037 0.00742 -0.00084 C1 1 0.151830 0.373345 0.638004 11.00000 0.01988 0.02415 = 0.01411 -0.00132 0.00459 -0.00747 AFIX 23 H1A 2 0.176228 0.270419 0.626373 11.00000 -1.20000 H1B 2 0.110926 0.421717 0.587614 11.00000 -1.20000 AFIX 0 C2 1 0.085498 0.354322 0.692240 11.00000 0.01632 0.02908 = 0.01645 0.00235 0.00185 -0.00641 AFIX 23 H2A 2 0.043615 0.449277 0.689869 11.00000 -1.20000 H2B 2 0.037906 0.265384 0.674106 11.00000 -1.20000 AFIX 0 C3 1 0.297397 0.533669 0.630933 11.00000 0.01421 0.01896 = 0.01244 -0.00228 0.00499 -0.00280 C4 1 0.388879 0.459453 0.629208 11.00000 0.02025 0.02370 = 0.01960 0.00284 0.00829 0.00292 C5 1 0.447311 0.529020 0.586641 11.00000 0.01865 0.03296 = 0.03013 0.00447 0.01425 0.00561 AFIX 43 H5A 2 0.509487 0.480885 0.585687 11.00000 -1.20000 AFIX 0 C6 1 0.416442 0.666297 0.545962 11.00000 0.02688 0.03266 = 0.02987 0.00530 0.01908 -0.00330 AFIX 43 H6A 2 0.458153 0.713402 0.518591 11.00000 -1.20000 AFIX 0 C7 1 0.324594 0.735094 0.545160 11.00000 0.02815 0.01798 = 0.02213 0.00365 0.01058 -0.00119 AFIX 43 H7A 2 0.302588 0.827657 0.515598 11.00000 -1.20000 AFIX 0 C8 1 0.263787 0.670817 0.587027 11.00000 0.01597 0.01575 = 0.01549 -0.00267 0.00618 -0.00204 C9 1 0.423055 0.303708 0.669270 11.00000 0.02906 0.03099 = 0.02781 0.01035 0.01664 0.01229 AFIX 13 H9A 2 0.374973 0.275867 0.699387 11.00000 -1.20000 AFIX 0 C10 1 0.416323 0.175850 0.608477 11.00000 0.03706 0.02315 = 0.03737 0.00855 0.00226 -0.00083 AFIX 137 H10A 2 0.347087 0.175110 0.569985 11.00000 -1.50000 H10B 2 0.430300 0.074772 0.635113 11.00000 -1.50000 H10C 2 0.467263 0.195621 0.581323 11.00000 -1.50000 AFIX 0 C11 1 0.531894 0.310687 0.727517 11.00000 0.05853 0.04018 = 0.03678 -0.00410 -0.01255 0.02100 AFIX 137 H11A 2 0.534978 0.390627 0.767320 11.00000 -1.50000 H11B 2 0.580723 0.336529 0.699264 11.00000 -1.50000 H11C 2 0.549877 0.209389 0.753375 11.00000 -1.50000 AFIX 0 C12 1 0.162826 0.749792 0.583756 11.00000 0.01953 0.01709 = 0.01860 -0.00019 0.00806 0.00096 AFIX 13 H12A 2 0.128837 0.685940 0.615364 11.00000 -1.20000 AFIX 0 C13 1 0.090255 0.756968 0.498945 11.00000 0.02202 0.04366 = 0.02292 -0.00220 0.00322 0.00751 AFIX 137 H13A 2 0.075287 0.651161 0.478020 11.00000 -1.50000 H13B 2 0.123084 0.815973 0.466377 11.00000 -1.50000 H13C 2 0.025912 0.808366 0.498115 11.00000 -1.50000 AFIX 0 C14 1 0.180951 0.912542 0.619560 11.00000 0.03172 0.02101 = 0.03304 -0.00571 0.01096 0.00410 AFIX 137 H14A 2 0.114810 0.958899 0.617958 11.00000 -1.50000 H14B 2 0.214058 0.977460 0.589340 11.00000 -1.50000 H14C 2 0.225630 0.905817 0.674382 11.00000 -1.50000 AFIX 0 C15 1 0.197799 0.166993 0.783070 11.00000 0.02722 0.01737 = 0.02069 -0.00112 0.00932 -0.00353 AFIX 23 H15A 2 0.242887 0.159697 0.749312 11.00000 -1.20000 H15B 2 0.141748 0.089830 0.763707 11.00000 -1.20000 AFIX 0 C16 1 0.260223 0.126781 0.867458 11.00000 0.03040 0.01706 = 0.02997 0.00497 0.00332 -0.00044 AFIX 23 H16A 2 0.321314 0.195518 0.884935 11.00000 -1.20000 H16B 2 0.284745 0.017953 0.869720 11.00000 -1.20000 AFIX 0 C17 1 0.195840 0.145937 0.922677 11.00000 0.04038 0.03461 = 0.01943 0.00829 0.00593 -0.01060 AFIX 23 H17A 2 0.239404 0.128433 0.977831 11.00000 -1.20000 H17B 2 0.139498 0.068280 0.909596 11.00000 -1.20000 AFIX 0 C18 1 0.150808 0.309640 0.914044 11.00000 0.03580 0.03977 = 0.01987 0.00054 0.01632 -0.00808 AFIX 23 H18A 2 0.106559 0.320873 0.948257 11.00000 -1.20000 H18B 2 0.207399 0.386481 0.931420 11.00000 -1.20000 AFIX 0 C19 1 0.087688 0.342423 0.829120 11.00000 0.02264 0.02978 = 0.02263 0.00194 0.01378 -0.00351 AFIX 23 H19A 2 0.029211 0.268637 0.812556 11.00000 -1.20000 H19B 2 0.059211 0.449143 0.825050 11.00000 -1.20000 AFIX 0 H1GA 2 0.359671 0.471790 0.844467 11.00000 0.02770 HKLF 4 REM p21c in P2(1)/c REM wR2 = 0.0742, GooF = S = 1.052, Restrained GooF = 1.052 for all data REM R1 = 0.0338 for 3940 Fo > 4sig(Fo) and 0.0405 for all 4514 data REM 216 parameters refined using 0 restraints END WGHT 0.0152 2.6979 REM Highest difference peak 0.395, deepest hole -0.466, 1-sigma level 0.064 Q1 1 0.2159 0.7079 0.5882 11.00000 0.05 0.39 Q2 1 0.4075 0.4786 0.6031 11.00000 0.05 0.34 Q3 1 0.4035 0.3873 0.6465 11.00000 0.05 0.33 Q4 1 0.3391 0.4986 0.6226 11.00000 0.05 0.32 Q5 1 0.4740 0.3381 0.6896 11.00000 0.05 0.31 Q6 1 0.2708 0.4862 0.7264 11.00000 0.05 0.31 Q7 1 0.2747 0.6080 0.6108 11.00000 0.05 0.30 Q8 1 0.1586 0.2205 0.9193 11.00000 0.05 0.30 Q9 1 0.2003 0.3917 0.7879 11.00000 0.05 0.29 Q10 1 0.4214 0.2505 0.6408 11.00000 0.05 0.28 Q11 1 0.3126 0.7187 0.5867 11.00000 0.05 0.28 Q12 1 0.2011 0.4336 0.6649 11.00000 0.05 0.28 Q13 1 0.5661 0.3969 0.7288 11.00000 0.05 0.28 Q14 1 0.2701 0.4879 0.6585 11.00000 0.05 0.27 Q15 1 0.2174 0.1667 0.8367 11.00000 0.05 0.26 Q16 1 0.1320 0.7544 0.5451 11.00000 0.05 0.26 Q17 1 0.1189 0.3454 0.6696 11.00000 0.05 0.25 Q18 1 0.2788 0.6786 0.5645 11.00000 0.05 0.25 Q19 1 0.1101 0.3581 0.7321 11.00000 0.05 0.25 Q20 1 0.1758 0.9765 0.5583 11.00000 0.05 0.25 ; _shelx_res_checksum 50809 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Ga1 Ga 0.26288(2) 0.49640(3) 0.78531(2) 0.01490(7) Uani 1 1 d . . . . . Cl1 Cl 0.18347(5) 0.70607(7) 0.81203(3) 0.03041(14) Uani 1 1 d . . . . . N1 N 0.23897(13) 0.4715(2) 0.67763(10) 0.0154(3) Uani 1 1 d . . . . . N2 N 0.15191(13) 0.3268(2) 0.77555(10) 0.0160(3) Uani 1 1 d . . . . . C1 C 0.15183(16) 0.3733(3) 0.63800(12) 0.0196(4) Uani 1 1 d . . . . . H1A H 0.176228 0.270419 0.626373 0.023 Uiso 1 1 calc R U . . . H1B H 0.110926 0.421717 0.587614 0.023 Uiso 1 1 calc R U . . . C2 C 0.08550(16) 0.3543(3) 0.69224(12) 0.0214(5) Uani 1 1 d . . . . . H2A H 0.043615 0.449277 0.689869 0.026 Uiso 1 1 calc R U . . . H2B H 0.037906 0.265384 0.674106 0.026 Uiso 1 1 calc R U . . . C3 C 0.29740(15) 0.5337(2) 0.63093(11) 0.0150(4) Uani 1 1 d . . . . . C4 C 0.38888(17) 0.4595(3) 0.62921(12) 0.0207(4) Uani 1 1 d . . . . . C5 C 0.44731(17) 0.5290(3) 0.58664(14) 0.0257(5) Uani 1 1 d . . . . . H5A H 0.509487 0.480885 0.585687 0.031 Uiso 1 1 calc R U . . . C6 C 0.41644(18) 0.6663(3) 0.54596(14) 0.0274(5) Uani 1 1 d . . . . . H6A H 0.458153 0.713402 0.518591 0.033 Uiso 1 1 calc R U . . . C7 C 0.32459(18) 0.7351(3) 0.54516(13) 0.0221(5) Uani 1 1 d . . . . . H7A H 0.302588 0.827657 0.515598 0.027 Uiso 1 1 calc R U . . . C8 C 0.26379(15) 0.6708(2) 0.58703(11) 0.0154(4) Uani 1 1 d . . . . . C9 C 0.42306(19) 0.3037(3) 0.66927(14) 0.0275(5) Uani 1 1 d . . . . . H9A H 0.374973 0.275867 0.699387 0.033 Uiso 1 1 calc R U . . . C10 C 0.4163(2) 0.1758(3) 0.60848(15) 0.0347(6) Uani 1 1 d . . . . . H10A H 0.347087 0.175110 0.569985 0.052 Uiso 1 1 calc R U . . . H10B H 0.430300 0.074772 0.635113 0.052 Uiso 1 1 calc R U . . . H10C H 0.467263 0.195621 0.581323 0.052 Uiso 1 1 calc R U . . . C11 C 0.5319(2) 0.3107(4) 0.72752(17) 0.0515(9) Uani 1 1 d . . . . . H11A H 0.534978 0.390627 0.767320 0.077 Uiso 1 1 calc R U . . . H11B H 0.580723 0.336529 0.699264 0.077 Uiso 1 1 calc R U . . . H11C H 0.549877 0.209389 0.753375 0.077 Uiso 1 1 calc R U . . . C12 C 0.16283(16) 0.7498(2) 0.58376(12) 0.0179(4) Uani 1 1 d . . . . . H12A H 0.128837 0.685940 0.615364 0.022 Uiso 1 1 calc R U . . . C13 C 0.09026(18) 0.7570(3) 0.49895(13) 0.0304(5) Uani 1 1 d . . . . . H13A H 0.075287 0.651161 0.478020 0.046 Uiso 1 1 calc R U . . . H13B H 0.123084 0.815973 0.466377 0.046 Uiso 1 1 calc R U . . . H13C H 0.025912 0.808366 0.498115 0.046 Uiso 1 1 calc R U . . . C14 C 0.18095(19) 0.9125(3) 0.61956(15) 0.0284(5) Uani 1 1 d . . . . . H14A H 0.114810 0.958899 0.617958 0.043 Uiso 1 1 calc R U . . . H14B H 0.214058 0.977460 0.589340 0.043 Uiso 1 1 calc R U . . . H14C H 0.225630 0.905817 0.674382 0.043 Uiso 1 1 calc R U . . . C15 C 0.19780(17) 0.1670(3) 0.78307(12) 0.0213(4) Uani 1 1 d . . . . . H15A H 0.242887 0.159697 0.749312 0.026 Uiso 1 1 calc R U . . . H15B H 0.141748 0.089830 0.763707 0.026 Uiso 1 1 calc R U . . . C16 C 0.26022(19) 0.1268(3) 0.86746(14) 0.0272(5) Uani 1 1 d . . . . . H16A H 0.321314 0.195518 0.884935 0.033 Uiso 1 1 calc R U . . . H16B H 0.284745 0.017953 0.869720 0.033 Uiso 1 1 calc R U . . . C17 C 0.1958(2) 0.1459(3) 0.92268(14) 0.0323(6) Uani 1 1 d . . . . . H17A H 0.239404 0.128433 0.977831 0.039 Uiso 1 1 calc R U . . . H17B H 0.139498 0.068280 0.909596 0.039 Uiso 1 1 calc R U . . . C18 C 0.1508(2) 0.3096(3) 0.91404(13) 0.0301(5) Uani 1 1 d . . . . . H18A H 0.106559 0.320873 0.948257 0.036 Uiso 1 1 calc R U . . . H18B H 0.207399 0.386481 0.931420 0.036 Uiso 1 1 calc R U . . . C19 C 0.08769(17) 0.3424(3) 0.82912(13) 0.0235(5) Uani 1 1 d . . . . . H19A H 0.029211 0.268637 0.812556 0.028 Uiso 1 1 calc R U . . . H19B H 0.059211 0.449143 0.825050 0.028 Uiso 1 1 calc R U . . . H1GA H 0.3597(19) 0.472(3) 0.8445(15) 0.028(7) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ga1 0.01571(11) 0.01674(12) 0.01231(11) -0.00069(8) 0.00447(8) -0.00250(9) Cl1 0.0427(3) 0.0227(3) 0.0307(3) -0.0050(2) 0.0185(3) 0.0031(3) N1 0.0158(8) 0.0180(9) 0.0138(8) -0.0018(7) 0.0065(6) -0.0036(7) N2 0.0165(8) 0.0184(9) 0.0149(8) 0.0004(7) 0.0074(7) -0.0008(7) C1 0.0199(10) 0.0242(11) 0.0141(9) -0.0013(8) 0.0046(8) -0.0075(9) C2 0.0163(10) 0.0291(12) 0.0165(10) 0.0023(9) 0.0018(8) -0.0064(9) C3 0.0142(9) 0.0190(10) 0.0124(8) -0.0023(8) 0.0050(7) -0.0028(8) C4 0.0202(10) 0.0237(11) 0.0196(10) 0.0028(9) 0.0083(8) 0.0029(9) C5 0.0187(10) 0.0330(13) 0.0301(12) 0.0045(10) 0.0143(9) 0.0056(10) C6 0.0269(12) 0.0327(13) 0.0299(12) 0.0053(10) 0.0191(10) -0.0033(10) C7 0.0281(11) 0.0180(11) 0.0221(10) 0.0036(8) 0.0106(9) -0.0012(9) C8 0.0160(9) 0.0158(10) 0.0155(9) -0.0027(8) 0.0062(8) -0.0020(8) C9 0.0291(12) 0.0310(13) 0.0278(12) 0.0103(10) 0.0166(10) 0.0123(10) C10 0.0371(14) 0.0231(13) 0.0374(14) 0.0085(11) 0.0023(11) -0.0008(11) C11 0.0585(19) 0.0402(17) 0.0368(15) -0.0041(13) -0.0125(14) 0.0210(15) C12 0.0195(10) 0.0171(10) 0.0186(10) -0.0002(8) 0.0081(8) 0.0010(8) C13 0.0220(11) 0.0437(15) 0.0229(11) -0.0022(10) 0.0032(9) 0.0075(11) C14 0.0317(13) 0.0210(12) 0.0330(13) -0.0057(10) 0.0110(10) 0.0041(10) C15 0.0272(11) 0.0174(10) 0.0207(10) -0.0011(8) 0.0093(9) -0.0035(9) C16 0.0304(12) 0.0171(11) 0.0300(12) 0.0050(9) 0.0033(10) -0.0004(9) C17 0.0404(14) 0.0346(14) 0.0194(11) 0.0083(10) 0.0059(10) -0.0106(12) C18 0.0358(13) 0.0398(14) 0.0199(11) 0.0005(10) 0.0163(10) -0.0081(12) C19 0.0226(11) 0.0298(12) 0.0226(11) 0.0019(9) 0.0138(9) -0.0035(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 '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 N1 Ga1 N2 86.86(7) . . ? N1 Ga1 Cl1 112.01(6) . . ? N2 Ga1 Cl1 101.17(5) . . ? N1 Ga1 H1GA 124.8(10) . . ? N2 Ga1 H1GA 116.3(10) . . ? Cl1 Ga1 H1GA 111.2(10) . . ? C3 N1 C1 117.19(16) . . ? C3 N1 Ga1 127.76(13) . . ? C1 N1 Ga1 115.03(13) . . ? C19 N2 C15 109.78(16) . . ? C19 N2 C2 109.11(16) . . ? C15 N2 C2 109.85(16) . . ? C19 N2 Ga1 116.42(14) . . ? C15 N2 Ga1 111.26(12) . . ? C2 N2 Ga1 99.92(12) . . ? N1 C1 C2 108.20(16) . . ? N1 C1 H1A 110.1 . . ? C2 C1 H1A 110.1 . . ? N1 C1 H1B 110.1 . . ? C2 C1 H1B 110.1 . . ? H1A C1 H1B 108.4 . . ? N2 C2 C1 110.55(16) . . ? N2 C2 H2A 109.5 . . ? C1 C2 H2A 109.5 . . ? N2 C2 H2B 109.5 . . ? C1 C2 H2B 109.5 . . ? H2A C2 H2B 108.1 . . ? C8 C3 C4 120.10(18) . . ? C8 C3 N1 119.58(18) . . ? C4 C3 N1 120.33(19) . . ? C5 C4 C3 118.6(2) . . ? C5 C4 C9 119.3(2) . . ? C3 C4 C9 122.05(19) . . ? C6 C5 C4 121.3(2) . . ? C6 C5 H5A 119.4 . . ? C4 C5 H5A 119.4 . . ? C5 C6 C7 119.8(2) . . ? C5 C6 H6A 120.1 . . ? C7 C6 H6A 120.1 . . ? C6 C7 C8 121.1(2) . . ? C6 C7 H7A 119.5 . . ? C8 C7 H7A 119.5 . . ? C7 C8 C3 118.96(19) . . ? C7 C8 C12 119.22(19) . . ? C3 C8 C12 121.82(17) . . ? C4 C9 C11 112.1(2) . . ? C4 C9 C10 110.94(19) . . ? C11 C9 C10 110.0(2) . . ? C4 C9 H9A 107.9 . . ? C11 C9 H9A 107.9 . . ? C10 C9 H9A 107.9 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C8 C12 C14 111.50(18) . . ? C8 C12 C13 110.76(17) . . ? C14 C12 C13 110.36(19) . . ? C8 C12 H12A 108.0 . . ? C14 C12 H12A 108.0 . . ? C13 C12 H12A 108.0 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N2 C15 C16 112.71(17) . . ? N2 C15 H15A 109.0 . . ? C16 C15 H15A 109.0 . . ? N2 C15 H15B 109.0 . . ? C16 C15 H15B 109.0 . . ? H15A C15 H15B 107.8 . . ? C15 C16 C17 111.0(2) . . ? C15 C16 H16A 109.4 . . ? C17 C16 H16A 109.4 . . ? C15 C16 H16B 109.4 . . ? C17 C16 H16B 109.4 . . ? H16A C16 H16B 108.0 . . ? C16 C17 C18 109.35(19) . . ? C16 C17 H17A 109.8 . . ? C18 C17 H17A 109.8 . . ? C16 C17 H17B 109.8 . . ? C18 C17 H17B 109.8 . . ? H17A C17 H17B 108.3 . . ? C19 C18 C17 110.9(2) . . ? C19 C18 H18A 109.5 . . ? C17 C18 H18A 109.5 . . ? C19 C18 H18B 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 108.0 . . ? N2 C19 C18 111.08(18) . . ? N2 C19 H19A 109.4 . . ? C18 C19 H19A 109.4 . . ? N2 C19 H19B 109.4 . . ? C18 C19 H19B 109.4 . . ? H19A C19 H19B 108.0 . . ? 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 Ga1 N1 1.8596(16) . ? Ga1 N2 2.0708(17) . ? Ga1 Cl1 2.2310(6) . ? Ga1 H1GA 1.43(3) . ? N1 C3 1.427(2) . ? N1 C1 1.450(3) . ? N2 C19 1.493(3) . ? N2 C15 1.498(3) . ? N2 C2 1.499(3) . ? C1 C2 1.529(3) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C8 1.410(3) . ? C3 C4 1.412(3) . ? C4 C5 1.398(3) . ? C4 C9 1.521(3) . ? C5 C6 1.380(3) . ? C5 H5A 0.9500 . ? C6 C7 1.384(3) . ? C6 H6A 0.9500 . ? C7 C8 1.394(3) . ? C7 H7A 0.9500 . ? C8 C12 1.522(3) . ? C9 C11 1.526(4) . ? C9 C10 1.527(4) . ? C9 H9A 1.0000 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 C14 1.526(3) . ? C12 C13 1.530(3) . ? C12 H12A 1.0000 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.521(3) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.523(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.524(4) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.518(3) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ?