#------------------------------------------------------------------------------ #$Date: 2021-07-05 20:28:56 +0300 (Mon, 05 Jul 2021) $ #$Revision: 267144 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707509.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_7707509 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_issue 24 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 8434 _journal_page_last 8445 _journal_paper_doi 10.1039/d1dt01454d _journal_volume 50 _journal_year 2021 _chemical_formula_moiety 'C40 H42 Cl Ga N2, C7 H8' _chemical_formula_sum 'C47 H50 Cl Ga N2' _chemical_formula_weight 748.06 _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 106.0810(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.0641(4) _cell_length_b 9.73860(10) _cell_length_c 22.7940(5) _cell_measurement_reflns_used 27805 _cell_measurement_temperature 133(2) _cell_measurement_theta_max 27.482 _cell_measurement_theta_min 1.904 _cell_volume 3853.00(13) _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 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 133(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _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 0.0578 _diffrn_reflns_av_unetI/netI 0.0469 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 27805 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.482 _diffrn_reflns_theta_min 1.904 _exptl_absorpt_coefficient_mu 0.819 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6749 _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 1.290 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1576 _exptl_crystal_size_max 0.098 _exptl_crystal_size_mid 0.092 _exptl_crystal_size_min 0.078 _refine_diff_density_max 0.541 _refine_diff_density_min -0.422 _refine_diff_density_rms 0.071 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 476 _refine_ls_number_reflns 8821 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.094 _refine_ls_R_factor_all 0.0653 _refine_ls_R_factor_gt 0.0500 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0137P)^2^+6.7547P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0940 _refine_ls_wR_factor_ref 0.1008 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7293 _reflns_number_total 8821 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt01454d2.cif _cod_data_source_block FO7018_9b _cod_depositor_comments 'Adding full bibliography for 7707498--7707509.cif.' _cod_original_cell_volume 3852.99(13) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7707509 _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 0.924 _shelx_estimated_absorpt_t_max 0.939 _shelx_res_file ; TITL p2c_a.res in P2(1)/c fo7018.res created by SHELXL-2018/3 at 16:57:22 on 20-Apr-2021 CELL 0.71073 18.0641 9.7386 22.7940 90.000 106.081 90.000 ZERR 4.000 0.0004 0.0001 0.0005 0.000 0.001 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H N CL GA UNIT 188 200 8 4 4 L.S. 10 BOND $H ACTA SHEL 9999.0 0.77 TEMP -140 SIZE 0.098 0.092 0.078 REM COLOR:colourless FMAP 2 PLAN 20 WGHT 0.013700 6.754700 FVAR 0.28222 0.88738 GA1 5 0.701417 0.683183 0.436815 11.00000 0.02037 0.01609 = 0.01488 -0.00047 0.00306 0.00198 PART 1 21 CL1 4 0.788796 0.837143 0.426373 21.00000 0.04658 0.02079 = 0.02601 -0.00459 0.01634 -0.01071 H1GA 2 0.632235 0.748658 0.431712 21.00000 0.03336 PART 2 -21 CL1A 4 0.582451 0.746524 0.432521 -21.00000 0.03384 0.04733 = 0.03161 -0.00157 0.00203 0.01289 AFIX 3 H1GB 2 0.743806 0.787179 0.421062 -21.00000 -1.20000 AFIX 0 PART 0 N2 3 0.754484 0.595532 0.519607 11.00000 0.01401 0.01806 = 0.01271 -0.00003 0.00349 0.00135 N1 3 0.712157 0.515768 0.400323 11.00000 0.02128 0.01516 = 0.01304 0.00007 0.00358 0.00147 C1 1 0.756775 0.414720 0.443770 11.00000 0.02188 0.01877 = 0.01529 0.00257 0.00524 0.00391 AFIX 23 H1A 2 0.791018 0.362177 0.424782 11.00000 -1.20000 H1B 2 0.721661 0.349443 0.455900 11.00000 -1.20000 AFIX 0 C2 1 0.804381 0.492446 0.499431 11.00000 0.01630 0.02234 = 0.01714 0.00063 0.00515 0.00451 AFIX 23 H2A 2 0.826247 0.427082 0.533028 11.00000 -1.20000 H2B 2 0.847587 0.540145 0.489202 11.00000 -1.20000 AFIX 0 C3 1 0.699720 0.521149 0.547030 11.00000 0.02231 0.02307 = 0.02496 0.00364 0.01125 0.00025 AFIX 23 H3A 2 0.729299 0.458854 0.579421 11.00000 -1.20000 H3B 2 0.664829 0.464076 0.515166 11.00000 -1.20000 AFIX 0 C4 1 0.651672 0.617522 0.574166 11.00000 0.03368 0.03316 = 0.03824 0.00767 0.02413 0.00605 AFIX 23 H4A 2 0.616963 0.671813 0.541056 11.00000 -1.20000 H4B 2 0.619363 0.562887 0.594207 11.00000 -1.20000 AFIX 0 C5 1 0.702425 0.714279 0.620523 11.00000 0.05697 0.03305 = 0.02739 0.00053 0.02495 0.00990 AFIX 23 H5A 2 0.669942 0.780838 0.634978 11.00000 -1.20000 H5B 2 0.732820 0.661345 0.656164 11.00000 -1.20000 AFIX 0 C6 1 0.756120 0.790138 0.591257 11.00000 0.03612 0.02496 = 0.02116 -0.00506 0.00518 0.00186 AFIX 23 H6A 2 0.790805 0.850104 0.621945 11.00000 -1.20000 H6B 2 0.725625 0.849027 0.557839 11.00000 -1.20000 AFIX 0 C7 1 0.803684 0.689898 0.565994 11.00000 0.02121 0.02595 = 0.01766 -0.00338 0.00066 -0.00045 AFIX 23 H7A 2 0.838207 0.741815 0.547054 11.00000 -1.20000 H7B 2 0.836275 0.634876 0.599941 11.00000 -1.20000 AFIX 0 C8 1 0.689444 0.488209 0.337001 11.00000 0.01835 0.01255 = 0.01473 0.00028 0.00506 0.00134 C9 1 0.742153 0.494185 0.301248 11.00000 0.01308 0.01073 = 0.01640 -0.00088 0.00096 -0.00032 C10 1 0.715604 0.477025 0.238115 11.00000 0.01833 0.01646 = 0.01658 0.00032 0.00746 -0.00146 AFIX 43 H10A 2 0.751592 0.480247 0.214644 11.00000 -1.20000 AFIX 0 C11 1 0.638253 0.455376 0.208439 11.00000 0.02055 0.01791 = 0.01441 0.00010 0.00393 0.00046 C12 1 0.586805 0.448948 0.243905 11.00000 0.01543 0.01589 = 0.01673 0.00070 0.00162 -0.00179 AFIX 43 H12A 2 0.533657 0.434730 0.224349 11.00000 -1.20000 AFIX 0 C13 1 0.610820 0.462708 0.307121 11.00000 0.01534 0.01579 = 0.01590 0.00124 0.00432 0.00187 C14 1 0.610219 0.437785 0.139936 11.00000 0.02348 0.03979 = 0.01460 -0.00238 0.00298 -0.00499 AFIX 137 H14A 2 0.648137 0.476818 0.121117 11.00000 -1.50000 H14B 2 0.560850 0.485289 0.124277 11.00000 -1.50000 H14C 2 0.603500 0.339847 0.130010 11.00000 -1.50000 AFIX 0 C15 1 0.553364 0.449967 0.345488 11.00000 0.01347 0.02174 = 0.01558 -0.00032 0.00428 0.00104 AFIX 13 H15A 2 0.562058 0.531312 0.373339 11.00000 -1.20000 AFIX 0 C16 1 0.568009 0.322829 0.386299 11.00000 0.01402 0.03033 = 0.01775 0.00550 0.00167 -0.00303 C17 1 0.547005 0.324816 0.440885 11.00000 0.01640 0.04602 = 0.02366 0.00516 0.00317 -0.00181 AFIX 43 H17A 2 0.525994 0.406152 0.452810 11.00000 -1.20000 AFIX 0 C18 1 0.556559 0.208747 0.478001 11.00000 0.02517 0.06772 = 0.02284 0.01839 0.00360 -0.00910 AFIX 43 H18A 2 0.542289 0.211485 0.515088 11.00000 -1.20000 AFIX 0 C19 1 0.586641 0.090085 0.461029 11.00000 0.02987 0.04807 = 0.03995 0.02467 -0.00439 -0.00978 AFIX 43 H19A 2 0.592563 0.010814 0.486196 11.00000 -1.20000 AFIX 0 C20 1 0.608220 0.086198 0.407438 11.00000 0.03118 0.02822 = 0.04604 0.01251 0.00244 -0.00173 AFIX 43 H20A 2 0.629631 0.004838 0.395925 11.00000 -1.20000 AFIX 0 C21 1 0.598368 0.202444 0.370371 11.00000 0.02787 0.02784 = 0.03040 0.00850 0.00871 0.00086 AFIX 43 H21A 2 0.612804 0.198982 0.333366 11.00000 -1.20000 AFIX 0 C22 1 0.469433 0.456096 0.307603 11.00000 0.01452 0.02175 = 0.01901 0.00307 0.00673 -0.00030 C23 1 0.430213 0.580244 0.300726 11.00000 0.02061 0.02057 = 0.02577 -0.00237 0.00850 -0.00136 AFIX 43 H23A 2 0.455989 0.660071 0.320117 11.00000 -1.20000 AFIX 0 C24 1 0.353811 0.589839 0.265934 11.00000 0.02226 0.01994 = 0.03754 0.00495 0.01018 0.00465 AFIX 43 H24A 2 0.327645 0.675397 0.262149 11.00000 -1.20000 AFIX 0 C25 1 0.315989 0.474586 0.236850 11.00000 0.01522 0.03007 = 0.03332 0.00497 0.00152 -0.00047 AFIX 43 H25A 2 0.264011 0.480832 0.212662 11.00000 -1.20000 AFIX 0 C26 1 0.354487 0.349944 0.243260 11.00000 0.02216 0.02276 = 0.02930 -0.00066 0.00432 -0.00446 AFIX 43 H26A 2 0.328769 0.270687 0.223231 11.00000 -1.20000 AFIX 0 C27 1 0.430152 0.340159 0.278645 11.00000 0.02314 0.01945 = 0.02475 0.00111 0.00788 0.00078 AFIX 43 H27A 2 0.455618 0.253840 0.283291 11.00000 -1.20000 AFIX 0 C28 1 0.827342 0.525198 0.331631 11.00000 0.01671 0.01792 = 0.01589 -0.00126 0.00461 0.00016 AFIX 13 H28A 2 0.828537 0.588009 0.366587 11.00000 -1.20000 AFIX 0 C29 1 0.866048 0.603145 0.290055 11.00000 0.01392 0.02078 = 0.01734 0.00137 0.00117 -0.00096 C30 1 0.903210 0.535351 0.252187 11.00000 0.01965 0.02099 = 0.02225 0.00011 0.00559 -0.00078 AFIX 43 H30A 2 0.904674 0.437844 0.251972 11.00000 -1.20000 AFIX 0 C31 1 0.938129 0.609093 0.214757 11.00000 0.02019 0.03341 = 0.01986 0.00179 0.00532 -0.00215 AFIX 43 H31A 2 0.962191 0.561484 0.188613 11.00000 -1.20000 AFIX 0 C32 1 0.938043 0.750548 0.215353 11.00000 0.02204 0.03396 = 0.02129 0.00925 0.00195 -0.00651 AFIX 43 H32A 2 0.962504 0.800489 0.190148 11.00000 -1.20000 AFIX 0 C33 1 0.901973 0.819443 0.253032 11.00000 0.02891 0.01961 = 0.03492 0.00807 0.00334 -0.00281 AFIX 43 H33A 2 0.901889 0.916977 0.253756 11.00000 -1.20000 AFIX 0 C34 1 0.865807 0.746150 0.289880 11.00000 0.02029 0.02136 = 0.02408 0.00082 0.00306 0.00024 AFIX 43 H34A 2 0.840713 0.794356 0.315157 11.00000 -1.20000 AFIX 0 C35 1 0.875962 0.399989 0.359094 11.00000 0.01748 0.02381 = 0.01574 0.00271 0.00737 0.00061 C36 1 0.855139 0.266460 0.340429 11.00000 0.02236 0.02442 = 0.01894 -0.00031 0.00540 0.00174 AFIX 43 H36A 2 0.808346 0.250144 0.309692 11.00000 -1.20000 AFIX 0 C37 1 0.901976 0.155830 0.366182 11.00000 0.03573 0.02457 = 0.02726 0.00290 0.01311 0.00939 AFIX 43 H37A 2 0.887430 0.064992 0.352591 11.00000 -1.20000 AFIX 0 C38 1 0.969772 0.178758 0.411636 11.00000 0.02934 0.03713 = 0.03279 0.01273 0.01607 0.01818 AFIX 43 H38A 2 1.002115 0.103890 0.429094 11.00000 -1.20000 AFIX 0 C39 1 0.990028 0.311137 0.431401 11.00000 0.01591 0.05037 = 0.02781 0.01054 0.00396 0.00319 AFIX 43 H39A 2 1.035805 0.326969 0.463271 11.00000 -1.20000 AFIX 0 C40 1 0.944049 0.420920 0.405066 11.00000 0.01612 0.03113 = 0.02296 0.00196 0.00385 -0.00320 AFIX 43 H40A 2 0.959144 0.511627 0.418529 11.00000 -1.20000 AFIX 0 C1T 1 0.797319 0.180232 0.590529 11.00000 0.03055 0.02113 = 0.03465 0.00518 0.01094 -0.00103 AFIX 43 H1TA 2 0.746817 0.173696 0.595265 11.00000 -1.20000 AFIX 0 C2T 1 0.814283 0.119308 0.541260 11.00000 0.04083 0.02476 = 0.03170 0.00114 0.00788 -0.00307 AFIX 43 H2TA 2 0.774738 0.071851 0.512106 11.00000 -1.20000 AFIX 0 C3T 1 0.886319 0.125199 0.533140 11.00000 0.05363 0.03210 = 0.02956 0.00200 0.01735 0.00678 AFIX 43 H3TA 2 0.897070 0.082390 0.498956 11.00000 -1.20000 AFIX 0 C4T 1 0.943287 0.194981 0.575869 11.00000 0.03321 0.03657 = 0.03654 0.00800 0.00897 0.00519 AFIX 43 H4TA 2 0.993676 0.199638 0.570782 11.00000 -1.20000 AFIX 0 C5T 1 0.928501 0.258379 0.626026 11.00000 0.02544 0.02802 = 0.03040 0.00803 -0.00009 0.00017 AFIX 43 H5TA 2 0.968473 0.305725 0.654834 11.00000 -1.20000 AFIX 0 C6T 1 0.855061 0.252272 0.633887 11.00000 0.03543 0.02238 = 0.02585 0.00803 0.00856 0.00332 C7T 1 0.837538 0.322402 0.686567 11.00000 0.05678 0.03243 = 0.02950 0.00317 0.01174 0.00460 AFIX 137 H7TA 2 0.882392 0.316420 0.722400 11.00000 -1.50000 H7TB 2 0.793283 0.277824 0.695562 11.00000 -1.50000 H7TC 2 0.825411 0.419100 0.676395 11.00000 -1.50000 AFIX 0 HKLF 4 REM p2c_a.res in P2(1)/c REM wR2 = 0.1008, GooF = S = 1.094, Restrained GooF = 1.094 for all data REM R1 = 0.0500 for 7293 Fo > 4sig(Fo) and 0.0653 for all 8821 data REM 476 parameters refined using 0 restraints END WGHT 0.0127 6.7878 REM Highest difference peak 0.541, deepest hole -0.422, 1-sigma level 0.071 Q1 1 0.8009 0.2357 0.6397 11.00000 0.05 0.54 Q2 1 0.8360 0.0537 0.4977 11.00000 0.05 0.48 Q3 1 0.8808 0.2980 0.6672 11.00000 0.05 0.44 Q4 1 0.8543 0.4598 0.3469 11.00000 0.05 0.40 Q5 1 0.8513 0.1605 0.5617 11.00000 0.05 0.39 Q6 1 0.5810 0.4595 0.3232 11.00000 0.05 0.37 Q7 1 0.7095 0.5870 0.4080 11.00000 0.05 0.36 Q8 1 0.9105 0.2077 0.5940 11.00000 0.05 0.36 Q9 1 0.8744 0.7649 0.2572 11.00000 0.05 0.34 Q10 1 0.7811 0.4579 0.4716 11.00000 0.05 0.33 Q11 1 0.6490 0.4674 0.3218 11.00000 0.05 0.33 Q12 1 0.3858 0.3470 0.2749 11.00000 0.05 0.32 Q13 1 0.7319 0.6379 0.4889 11.00000 0.05 0.32 Q14 1 0.8461 0.5592 0.3085 11.00000 0.05 0.32 Q15 1 0.8272 0.8084 0.4514 11.00000 0.05 0.31 Q16 1 0.9076 0.3964 0.3787 11.00000 0.05 0.31 Q17 1 0.5759 0.3157 0.4197 11.00000 0.05 0.31 Q18 1 0.5068 0.4555 0.3243 11.00000 0.05 0.31 Q19 1 0.8678 0.6740 0.2870 11.00000 0.05 0.30 Q20 1 0.7207 0.7625 0.5994 11.00000 0.05 0.30 ; _shelx_res_checksum 4212 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 0.70142(2) 0.68318(3) 0.43681(2) 0.01748(8) Uani 1 1 d . . . . . Cl1 Cl 0.78880(5) 0.83714(8) 0.42637(3) 0.0299(2) Uani 0.887(2) 1 d . . P A 1 H1GA H 0.632(2) 0.749(4) 0.4317(16) 0.033(10) Uiso 0.887(2) 1 d . . P A 1 Cl1A Cl 0.5825(4) 0.7465(8) 0.4325(3) 0.039(2) Uani 0.113(2) 1 d . . P A 2 H1GB H 0.743806 0.787179 0.421062 0.047 Uiso 0.113(2) 1 d R U P A 2 N2 N 0.75448(11) 0.5955(2) 0.51961(9) 0.0150(4) Uani 1 1 d . . . . . N1 N 0.71216(12) 0.5158(2) 0.40032(9) 0.0167(4) Uani 1 1 d . . . . . C1 C 0.75678(15) 0.4147(3) 0.44377(11) 0.0186(5) Uani 1 1 d . . . . . H1A H 0.791018 0.362177 0.424782 0.022 Uiso 1 1 calc R U . . . H1B H 0.721661 0.349443 0.455900 0.022 Uiso 1 1 calc R U . . . C2 C 0.80438(14) 0.4924(3) 0.49943(11) 0.0185(5) Uani 1 1 d . . . . . H2A H 0.826247 0.427082 0.533028 0.022 Uiso 1 1 calc R U . . . H2B H 0.847587 0.540145 0.489202 0.022 Uiso 1 1 calc R U . . . C3 C 0.69972(15) 0.5211(3) 0.54703(12) 0.0225(5) Uani 1 1 d . . . . . H3A H 0.729299 0.458854 0.579421 0.027 Uiso 1 1 calc R U . . . H3B H 0.664829 0.464076 0.515166 0.027 Uiso 1 1 calc R U . . . C4 C 0.65167(17) 0.6175(3) 0.57417(14) 0.0322(7) Uani 1 1 d . . . . . H4A H 0.616963 0.671813 0.541056 0.039 Uiso 1 1 calc R U . . . H4B H 0.619363 0.562887 0.594207 0.039 Uiso 1 1 calc R U . . . C5 C 0.7024(2) 0.7143(3) 0.62052(14) 0.0365(7) Uani 1 1 d . . . . . H5A H 0.669942 0.780838 0.634978 0.044 Uiso 1 1 calc R U . . . H5B H 0.732820 0.661345 0.656164 0.044 Uiso 1 1 calc R U . . . C6 C 0.75612(17) 0.7901(3) 0.59126(13) 0.0280(6) Uani 1 1 d . . . . . H6A H 0.790805 0.850104 0.621945 0.034 Uiso 1 1 calc R U . . . H6B H 0.725625 0.849027 0.557839 0.034 Uiso 1 1 calc R U . . . C7 C 0.80368(15) 0.6899(3) 0.56599(12) 0.0226(5) Uani 1 1 d . . . . . H7A H 0.838207 0.741815 0.547054 0.027 Uiso 1 1 calc R U . . . H7B H 0.836275 0.634876 0.599941 0.027 Uiso 1 1 calc R U . . . C8 C 0.68944(14) 0.4882(2) 0.33700(11) 0.0151(5) Uani 1 1 d . . . . . C9 C 0.74215(13) 0.4942(2) 0.30125(10) 0.0140(5) Uani 1 1 d . . . . . C10 C 0.71560(14) 0.4770(2) 0.23811(11) 0.0166(5) Uani 1 1 d . . . . . H10A H 0.751592 0.480247 0.214644 0.020 Uiso 1 1 calc R U . . . C11 C 0.63825(14) 0.4554(3) 0.20844(11) 0.0178(5) Uani 1 1 d . . . . . C12 C 0.58680(14) 0.4489(2) 0.24391(11) 0.0166(5) Uani 1 1 d . . . . . H12A H 0.533657 0.434730 0.224349 0.020 Uiso 1 1 calc R U . . . C13 C 0.61082(14) 0.4627(2) 0.30712(11) 0.0157(5) Uani 1 1 d . . . . . C14 C 0.61022(16) 0.4378(3) 0.13994(11) 0.0264(6) Uani 1 1 d . . . . . H14A H 0.648137 0.476818 0.121117 0.040 Uiso 1 1 calc R U . . . H14B H 0.560850 0.485289 0.124277 0.040 Uiso 1 1 calc R U . . . H14C H 0.603500 0.339847 0.130010 0.040 Uiso 1 1 calc R U . . . C15 C 0.55336(13) 0.4500(3) 0.34549(11) 0.0169(5) Uani 1 1 d . . . . . H15A H 0.562058 0.531312 0.373339 0.020 Uiso 1 1 calc R U . . . C16 C 0.56801(14) 0.3228(3) 0.38630(11) 0.0212(5) Uani 1 1 d . . . . . C17 C 0.54701(15) 0.3248(3) 0.44088(12) 0.0292(6) Uani 1 1 d . . . . . H17A H 0.525994 0.406152 0.452810 0.035 Uiso 1 1 calc R U . . . C18 C 0.55656(17) 0.2087(4) 0.47800(14) 0.0392(8) Uani 1 1 d . . . . . H18A H 0.542289 0.211485 0.515088 0.047 Uiso 1 1 calc R U . . . C19 C 0.58664(18) 0.0901(4) 0.46103(15) 0.0421(9) Uani 1 1 d . . . . . H19A H 0.592563 0.010814 0.486196 0.051 Uiso 1 1 calc R U . . . C20 C 0.60822(18) 0.0862(3) 0.40744(15) 0.0368(7) Uani 1 1 d . . . . . H20A H 0.629631 0.004838 0.395925 0.044 Uiso 1 1 calc R U . . . C21 C 0.59837(16) 0.2024(3) 0.37037(13) 0.0286(6) Uani 1 1 d . . . . . H21A H 0.612804 0.198982 0.333366 0.034 Uiso 1 1 calc R U . . . C22 C 0.46943(14) 0.4561(3) 0.30760(11) 0.0180(5) Uani 1 1 d . . . . . C23 C 0.43021(15) 0.5802(3) 0.30073(12) 0.0219(5) Uani 1 1 d . . . . . H23A H 0.455989 0.660071 0.320117 0.026 Uiso 1 1 calc R U . . . C24 C 0.35381(16) 0.5898(3) 0.26593(13) 0.0262(6) Uani 1 1 d . . . . . H24A H 0.327645 0.675397 0.262149 0.031 Uiso 1 1 calc R U . . . C25 C 0.31599(15) 0.4746(3) 0.23685(13) 0.0272(6) Uani 1 1 d . . . . . H25A H 0.264011 0.480832 0.212662 0.033 Uiso 1 1 calc R U . . . C26 C 0.35449(15) 0.3499(3) 0.24326(13) 0.0253(6) Uani 1 1 d . . . . . H26A H 0.328769 0.270687 0.223231 0.030 Uiso 1 1 calc R U . . . C27 C 0.43015(15) 0.3402(3) 0.27865(12) 0.0222(5) Uani 1 1 d . . . . . H27A H 0.455618 0.253840 0.283291 0.027 Uiso 1 1 calc R U . . . C28 C 0.82734(14) 0.5252(3) 0.33163(11) 0.0168(5) Uani 1 1 d . . . . . H28A H 0.828537 0.588009 0.366587 0.020 Uiso 1 1 calc R U . . . C29 C 0.86605(14) 0.6031(3) 0.29006(11) 0.0180(5) Uani 1 1 d . . . . . C30 C 0.90321(14) 0.5354(3) 0.25219(12) 0.0210(5) Uani 1 1 d . . . . . H30A H 0.904674 0.437844 0.251972 0.025 Uiso 1 1 calc R U . . . C31 C 0.93813(15) 0.6091(3) 0.21476(12) 0.0245(6) Uani 1 1 d . . . . . H31A H 0.962191 0.561484 0.188613 0.029 Uiso 1 1 calc R U . . . C32 C 0.93804(16) 0.7505(3) 0.21535(12) 0.0266(6) Uani 1 1 d . . . . . H32A H 0.962504 0.800489 0.190148 0.032 Uiso 1 1 calc R U . . . C33 C 0.90197(16) 0.8194(3) 0.25303(13) 0.0289(6) Uani 1 1 d . . . . . H33A H 0.901889 0.916977 0.253756 0.035 Uiso 1 1 calc R U . . . C34 C 0.86581(15) 0.7461(3) 0.28988(12) 0.0225(6) Uani 1 1 d . . . . . H34A H 0.840713 0.794356 0.315157 0.027 Uiso 1 1 calc R U . . . C35 C 0.87596(14) 0.4000(3) 0.35909(11) 0.0185(5) Uani 1 1 d . . . . . C36 C 0.85514(15) 0.2665(3) 0.34043(12) 0.0220(5) Uani 1 1 d . . . . . H36A H 0.808346 0.250144 0.309692 0.026 Uiso 1 1 calc R U . . . C37 C 0.90198(17) 0.1558(3) 0.36618(13) 0.0283(6) Uani 1 1 d . . . . . H37A H 0.887430 0.064992 0.352591 0.034 Uiso 1 1 calc R U . . . C38 C 0.96977(17) 0.1788(3) 0.41164(13) 0.0316(7) Uani 1 1 d . . . . . H38A H 1.002115 0.103890 0.429094 0.038 Uiso 1 1 calc R U . . . C39 C 0.99003(15) 0.3111(3) 0.43140(13) 0.0318(7) Uani 1 1 d . . . . . H39A H 1.035805 0.326969 0.463271 0.038 Uiso 1 1 calc R U . . . C40 C 0.94405(15) 0.4209(3) 0.40507(12) 0.0237(6) Uani 1 1 d . . . . . H40A H 0.959144 0.511627 0.418529 0.028 Uiso 1 1 calc R U . . . C1T C 0.79732(17) 0.1802(3) 0.59053(13) 0.0284(6) Uani 1 1 d . . . . . H1TA H 0.746817 0.173696 0.595265 0.034 Uiso 1 1 calc R U . . . C2T C 0.81428(19) 0.1193(3) 0.54126(14) 0.0329(7) Uani 1 1 d . . . . . H2TA H 0.774738 0.071851 0.512106 0.039 Uiso 1 1 calc R U . . . C3T C 0.8863(2) 0.1252(3) 0.53314(14) 0.0373(7) Uani 1 1 d . . . . . H3TA H 0.897070 0.082390 0.498956 0.045 Uiso 1 1 calc R U . . . C4T C 0.94329(18) 0.1950(3) 0.57587(14) 0.0356(7) Uani 1 1 d . . . . . H4TA H 0.993676 0.199638 0.570782 0.043 Uiso 1 1 calc R U . . . C5T C 0.92850(17) 0.2584(3) 0.62603(13) 0.0295(6) Uani 1 1 d . . . . . H5TA H 0.968473 0.305725 0.654834 0.035 Uiso 1 1 calc R U . . . C6T C 0.85506(17) 0.2523(3) 0.63389(13) 0.0279(6) Uani 1 1 d . . . . . C7T C 0.8375(2) 0.3224(3) 0.68657(14) 0.0396(8) Uani 1 1 d . . . . . H7TA H 0.882392 0.316420 0.722400 0.059 Uiso 1 1 calc R U . . . H7TB H 0.793283 0.277824 0.695562 0.059 Uiso 1 1 calc R U . . . H7TC H 0.825411 0.419100 0.676395 0.059 Uiso 1 1 calc R U . . . 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 0.02037(14) 0.01609(14) 0.01488(13) -0.00047(11) 0.00306(10) 0.00198(11) Cl1 0.0466(5) 0.0208(4) 0.0260(4) -0.0046(3) 0.0163(3) -0.0107(3) Cl1A 0.034(4) 0.047(4) 0.032(4) -0.002(3) 0.002(3) 0.013(3) N2 0.0140(10) 0.0181(10) 0.0127(9) 0.0000(8) 0.0035(8) 0.0013(8) N1 0.0213(11) 0.0152(10) 0.0130(10) 0.0001(8) 0.0036(8) 0.0015(8) C1 0.0219(13) 0.0188(12) 0.0153(12) 0.0026(10) 0.0052(10) 0.0039(10) C2 0.0163(12) 0.0223(13) 0.0171(12) 0.0006(10) 0.0051(9) 0.0045(10) C3 0.0223(13) 0.0231(14) 0.0250(14) 0.0036(11) 0.0113(11) 0.0003(11) C4 0.0337(16) 0.0332(16) 0.0382(17) 0.0077(13) 0.0241(14) 0.0060(13) C5 0.057(2) 0.0330(17) 0.0274(15) 0.0005(13) 0.0249(15) 0.0099(15) C6 0.0361(16) 0.0250(15) 0.0212(13) -0.0051(11) 0.0052(12) 0.0019(12) C7 0.0212(12) 0.0259(14) 0.0177(12) -0.0034(11) 0.0007(10) -0.0005(11) C8 0.0183(12) 0.0125(11) 0.0147(11) 0.0003(9) 0.0051(9) 0.0013(9) C9 0.0131(11) 0.0107(11) 0.0164(12) -0.0009(9) 0.0010(9) -0.0003(9) C10 0.0183(12) 0.0165(12) 0.0166(12) 0.0003(9) 0.0075(9) -0.0015(10) C11 0.0205(12) 0.0179(12) 0.0144(12) 0.0001(9) 0.0039(10) 0.0005(10) C12 0.0154(11) 0.0159(12) 0.0167(12) 0.0007(9) 0.0016(9) -0.0018(9) C13 0.0153(11) 0.0158(12) 0.0159(12) 0.0012(9) 0.0043(9) 0.0019(9) C14 0.0235(14) 0.0398(17) 0.0146(12) -0.0024(11) 0.0030(10) -0.0050(12) C15 0.0135(11) 0.0217(13) 0.0156(12) -0.0003(10) 0.0043(9) 0.0010(9) C16 0.0140(12) 0.0303(14) 0.0177(12) 0.0055(11) 0.0017(9) -0.0030(11) C17 0.0164(13) 0.0460(18) 0.0237(14) 0.0052(13) 0.0032(11) -0.0018(12) C18 0.0252(15) 0.068(2) 0.0228(15) 0.0184(15) 0.0036(12) -0.0091(15) C19 0.0299(17) 0.048(2) 0.0399(19) 0.0247(16) -0.0044(14) -0.0098(15) C20 0.0312(16) 0.0282(16) 0.0460(19) 0.0125(14) 0.0024(14) -0.0017(13) C21 0.0279(15) 0.0278(15) 0.0304(15) 0.0085(12) 0.0087(12) 0.0009(12) C22 0.0145(11) 0.0218(13) 0.0190(12) 0.0031(10) 0.0067(10) -0.0003(10) C23 0.0206(13) 0.0206(13) 0.0258(14) -0.0024(11) 0.0085(11) -0.0014(10) C24 0.0223(14) 0.0199(13) 0.0375(16) 0.0049(12) 0.0102(12) 0.0047(11) C25 0.0152(12) 0.0301(15) 0.0333(15) 0.0050(12) 0.0015(11) -0.0005(11) C26 0.0222(13) 0.0228(14) 0.0293(14) -0.0007(11) 0.0043(11) -0.0045(11) C27 0.0231(13) 0.0194(13) 0.0247(13) 0.0011(10) 0.0079(11) 0.0008(10) C28 0.0167(12) 0.0179(12) 0.0159(12) -0.0013(9) 0.0046(9) 0.0002(10) C29 0.0139(11) 0.0208(13) 0.0173(12) 0.0014(10) 0.0012(9) -0.0010(10) C30 0.0197(13) 0.0210(13) 0.0222(13) 0.0001(10) 0.0056(10) -0.0008(10) C31 0.0202(13) 0.0334(16) 0.0199(13) 0.0018(11) 0.0053(11) -0.0022(11) C32 0.0220(14) 0.0340(16) 0.0213(14) 0.0092(12) 0.0019(11) -0.0065(12) C33 0.0289(15) 0.0196(14) 0.0349(16) 0.0081(12) 0.0033(12) -0.0028(12) C34 0.0203(13) 0.0214(14) 0.0241(14) 0.0008(11) 0.0031(11) 0.0002(10) C35 0.0175(12) 0.0238(13) 0.0157(12) 0.0027(10) 0.0074(10) 0.0006(10) C36 0.0224(13) 0.0244(14) 0.0189(13) -0.0003(10) 0.0054(10) 0.0017(11) C37 0.0357(16) 0.0246(15) 0.0273(14) 0.0029(11) 0.0131(12) 0.0094(12) C38 0.0293(15) 0.0371(17) 0.0328(16) 0.0127(13) 0.0161(12) 0.0182(13) C39 0.0159(13) 0.0504(19) 0.0278(15) 0.0105(14) 0.0040(11) 0.0032(13) C40 0.0161(12) 0.0311(15) 0.0230(13) 0.0020(11) 0.0038(10) -0.0032(11) C1T 0.0306(15) 0.0211(14) 0.0347(15) 0.0052(12) 0.0109(12) -0.0010(12) C2T 0.0408(18) 0.0248(15) 0.0317(16) 0.0011(12) 0.0079(14) -0.0031(13) C3T 0.054(2) 0.0321(17) 0.0296(16) 0.0020(13) 0.0173(15) 0.0068(15) C4T 0.0332(16) 0.0366(18) 0.0365(17) 0.0080(14) 0.0090(13) 0.0052(14) C5T 0.0254(14) 0.0280(15) 0.0304(15) 0.0080(12) -0.0001(12) 0.0002(12) C6T 0.0354(16) 0.0224(14) 0.0258(15) 0.0080(11) 0.0086(12) 0.0033(12) C7T 0.057(2) 0.0324(17) 0.0295(16) 0.0032(14) 0.0117(15) 0.0046(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' 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 88.09(8) . . ? N1 Ga1 Cl1A 116.4(2) . . ? N2 Ga1 Cl1A 110.9(2) . . ? N1 Ga1 Cl1 112.02(7) . . ? N2 Ga1 Cl1 102.31(6) . . ? N1 Ga1 H1GA 124.8(15) . . ? N2 Ga1 H1GA 116.9(15) . . ? Cl1 Ga1 H1GA 109.3(15) . . ? N1 Ga1 H1GB 113.1 . . ? N2 Ga1 H1GB 113.2 . . ? Cl1A Ga1 H1GB 112.8 . . ? C7 N2 C3 109.56(19) . . ? C7 N2 C2 109.73(19) . . ? C3 N2 C2 109.05(19) . . ? C7 N2 Ga1 115.47(16) . . ? C3 N2 Ga1 113.05(15) . . ? C2 N2 Ga1 99.41(14) . . ? C8 N1 C1 120.77(19) . . ? C8 N1 Ga1 125.82(16) . . ? C1 N1 Ga1 112.99(15) . . ? N1 C1 C2 107.9(2) . . ? 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 109.80(19) . . ? N2 C2 H2A 109.7 . . ? C1 C2 H2A 109.7 . . ? N2 C2 H2B 109.7 . . ? C1 C2 H2B 109.7 . . ? H2A C2 H2B 108.2 . . ? N2 C3 C4 112.9(2) . . ? N2 C3 H3A 109.0 . . ? C4 C3 H3A 109.0 . . ? N2 C3 H3B 109.0 . . ? C4 C3 H3B 109.0 . . ? H3A C3 H3B 107.8 . . ? C5 C4 C3 111.3(2) . . ? C5 C4 H4A 109.4 . . ? C3 C4 H4A 109.4 . . ? C5 C4 H4B 109.4 . . ? C3 C4 H4B 109.4 . . ? H4A C4 H4B 108.0 . . ? C6 C5 C4 109.5(2) . . ? C6 C5 H5A 109.8 . . ? C4 C5 H5A 109.8 . . ? C6 C5 H5B 109.8 . . ? C4 C5 H5B 109.8 . . ? H5A C5 H5B 108.2 . . ? C5 C6 C7 110.7(2) . . ? C5 C6 H6A 109.5 . . ? C7 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? C7 C6 H6B 109.5 . . ? H6A C6 H6B 108.1 . . ? N2 C7 C6 112.1(2) . . ? N2 C7 H7A 109.2 . . ? C6 C7 H7A 109.2 . . ? N2 C7 H7B 109.2 . . ? C6 C7 H7B 109.2 . . ? H7A C7 H7B 107.9 . . ? N1 C8 C9 121.9(2) . . ? N1 C8 C13 119.6(2) . . ? C9 C8 C13 118.4(2) . . ? C10 C9 C8 119.7(2) . . ? C10 C9 C28 120.3(2) . . ? C8 C9 C28 120.0(2) . . ? C11 C10 C9 122.2(2) . . ? C11 C10 H10A 118.9 . . ? C9 C10 H10A 118.9 . . ? C10 C11 C12 117.9(2) . . ? C10 C11 C14 121.6(2) . . ? C12 C11 C14 120.5(2) . . ? C13 C12 C11 122.0(2) . . ? C13 C12 H12A 119.0 . . ? C11 C12 H12A 119.0 . . ? C12 C13 C8 119.9(2) . . ? C12 C13 C15 121.0(2) . . ? C8 C13 C15 119.1(2) . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C22 C15 C16 110.7(2) . . ? C22 C15 C13 113.4(2) . . ? C16 C15 C13 112.5(2) . . ? C22 C15 H15A 106.6 . . ? C16 C15 H15A 106.6 . . ? C13 C15 H15A 106.6 . . ? C21 C16 C17 118.0(3) . . ? C21 C16 C15 122.8(2) . . ? C17 C16 C15 119.1(2) . . ? C18 C17 C16 120.7(3) . . ? C18 C17 H17A 119.6 . . ? C16 C17 H17A 119.6 . . ? C19 C18 C17 120.1(3) . . ? C19 C18 H18A 119.9 . . ? C17 C18 H18A 119.9 . . ? C18 C19 C20 120.1(3) . . ? C18 C19 H19A 120.0 . . ? C20 C19 H19A 120.0 . . ? C19 C20 C21 119.6(3) . . ? C19 C20 H20A 120.2 . . ? C21 C20 H20A 120.2 . . ? C16 C21 C20 121.5(3) . . ? C16 C21 H21A 119.3 . . ? C20 C21 H21A 119.3 . . ? C23 C22 C27 118.3(2) . . ? C23 C22 C15 119.6(2) . . ? C27 C22 C15 122.1(2) . . ? C22 C23 C24 121.2(2) . . ? C22 C23 H23A 119.4 . . ? C24 C23 H23A 119.4 . . ? C25 C24 C23 119.9(2) . . ? C25 C24 H24A 120.0 . . ? C23 C24 H24A 120.0 . . ? C24 C25 C26 119.5(2) . . ? C24 C25 H25A 120.2 . . ? C26 C25 H25A 120.2 . . ? C27 C26 C25 120.5(3) . . ? C27 C26 H26A 119.8 . . ? C25 C26 H26A 119.8 . . ? C26 C27 C22 120.6(2) . . ? C26 C27 H27A 119.7 . . ? C22 C27 H27A 119.7 . . ? C29 C28 C35 109.89(19) . . ? C29 C28 C9 113.12(19) . . ? C35 C28 C9 114.7(2) . . ? C29 C28 H28A 106.1 . . ? C35 C28 H28A 106.1 . . ? C9 C28 H28A 106.1 . . ? C34 C29 C30 118.2(2) . . ? C34 C29 C28 119.8(2) . . ? C30 C29 C28 122.0(2) . . ? C31 C30 C29 120.8(3) . . ? C31 C30 H30A 119.6 . . ? C29 C30 H30A 119.6 . . ? C32 C31 C30 120.5(3) . . ? C32 C31 H31A 119.7 . . ? C30 C31 H31A 119.7 . . ? C31 C32 C33 119.5(3) . . ? C31 C32 H32A 120.3 . . ? C33 C32 H32A 120.3 . . ? C32 C33 C34 120.3(3) . . ? C32 C33 H33A 119.9 . . ? C34 C33 H33A 119.9 . . ? C29 C34 C33 120.8(3) . . ? C29 C34 H34A 119.6 . . ? C33 C34 H34A 119.6 . . ? C36 C35 C40 118.4(2) . . ? C36 C35 C28 123.0(2) . . ? C40 C35 C28 118.6(2) . . ? C35 C36 C37 120.9(3) . . ? C35 C36 H36A 119.6 . . ? C37 C36 H36A 119.6 . . ? C38 C37 C36 119.8(3) . . ? C38 C37 H37A 120.1 . . ? C36 C37 H37A 120.1 . . ? C39 C38 C37 119.6(3) . . ? C39 C38 H38A 120.2 . . ? C37 C38 H38A 120.2 . . ? C38 C39 C40 120.4(3) . . ? C38 C39 H39A 119.8 . . ? C40 C39 H39A 119.8 . . ? C39 C40 C35 120.8(3) . . ? C39 C40 H40A 119.6 . . ? C35 C40 H40A 119.6 . . ? C2T C1T C6T 119.8(3) . . ? C2T C1T H1TA 120.1 . . ? C6T C1T H1TA 120.1 . . ? C3T C2T C1T 121.9(3) . . ? C3T C2T H2TA 119.1 . . ? C1T C2T H2TA 119.1 . . ? C2T C3T C4T 118.4(3) . . ? C2T C3T H3TA 120.8 . . ? C4T C3T H3TA 120.8 . . ? C3T C4T C5T 121.5(3) . . ? C3T C4T H4TA 119.2 . . ? C5T C4T H4TA 119.2 . . ? C6T C5T C4T 119.7(3) . . ? C6T C5T H5TA 120.1 . . ? C4T C5T H5TA 120.1 . . ? C5T C6T C1T 118.6(3) . . ? C5T C6T C7T 120.6(3) . . ? C1T C6T C7T 120.8(3) . . ? C6T C7T H7TA 109.5 . . ? C6T C7T H7TB 109.5 . . ? H7TA C7T H7TB 109.5 . . ? C6T C7T H7TC 109.5 . . ? H7TA C7T H7TC 109.5 . . ? H7TB C7T H7TC 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ga1 N1 1.865(2) . ? Ga1 N2 2.051(2) . ? Ga1 Cl1A 2.212(7) . ? Ga1 Cl1 2.2370(8) . ? Ga1 H1GA 1.38(4) . ? Ga1 H1GB 1.3760 . ? N2 C7 1.494(3) . ? N2 C3 1.496(3) . ? N2 C2 1.504(3) . ? N1 C8 1.413(3) . ? N1 C1 1.469(3) . ? C1 C2 1.522(3) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.521(4) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.519(4) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.513(4) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.516(4) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.416(3) . ? C8 C13 1.417(3) . ? C9 C10 1.395(3) . ? C9 C28 1.533(3) . ? C10 C11 1.390(3) . ? C10 H10A 0.9500 . ? C11 C12 1.392(3) . ? C11 C14 1.512(3) . ? C12 C13 1.391(3) . ? C12 H12A 0.9500 . ? C13 C15 1.536(3) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C22 1.524(3) . ? C15 C16 1.527(3) . ? C15 H15A 1.0000 . ? C16 C21 1.385(4) . ? C16 C17 1.398(4) . ? C17 C18 1.394(4) . ? C17 H17A 0.9500 . ? C18 C19 1.377(5) . ? C18 H18A 0.9500 . ? C19 C20 1.382(5) . ? C19 H19A 0.9500 . ? C20 C21 1.394(4) . ? C20 H20A 0.9500 . ? C21 H21A 0.9500 . ? C22 C23 1.388(4) . ? C22 C27 1.398(4) . ? C23 C24 1.391(4) . ? C23 H23A 0.9500 . ? C24 C25 1.384(4) . ? C24 H24A 0.9500 . ? C25 C26 1.386(4) . ? C25 H25A 0.9500 . ? C26 C27 1.385(4) . ? C26 H26A 0.9500 . ? C27 H27A 0.9500 . ? C28 C29 1.527(3) . ? C28 C35 1.532(3) . ? C28 H28A 1.0000 . ? C29 C34 1.393(4) . ? C29 C30 1.397(3) . ? C30 C31 1.393(4) . ? C30 H30A 0.9500 . ? C31 C32 1.378(4) . ? C31 H31A 0.9500 . ? C32 C33 1.386(4) . ? C32 H32A 0.9500 . ? C33 C34 1.395(4) . ? C33 H33A 0.9500 . ? C34 H34A 0.9500 . ? C35 C36 1.387(4) . ? C35 C40 1.392(3) . ? C36 C37 1.395(4) . ? C36 H36A 0.9500 . ? C37 C38 1.386(4) . ? C37 H37A 0.9500 . ? C38 C39 1.381(4) . ? C38 H38A 0.9500 . ? C39 C40 1.385(4) . ? C39 H39A 0.9500 . ? C40 H40A 0.9500 . ? C1T C2T 1.378(4) . ? C1T C6T 1.409(4) . ? C1T H1TA 0.9500 . ? C2T C3T 1.365(4) . ? C2T H2TA 0.9500 . ? C3T C4T 1.384(5) . ? C3T H3TA 0.9500 . ? C4T C5T 1.389(4) . ? C4T H4TA 0.9500 . ? C5T C6T 1.388(4) . ? C5T H5TA 0.9500 . ? C6T C7T 1.490(4) . ? C7T H7TA 0.9800 . ? C7T H7TB 0.9800 . ? C7T H7TC 0.9800 . ?