#------------------------------------------------------------------------------ #$Date: 2020-09-05 02:46:25 +0300 (Sat, 05 Sep 2020) $ #$Revision: 255905 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705353.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_7705353 loop_ _publ_author_name 'Helling, Christoph' 'W\"olper, Christoph' 'Schulz, Stephan' _publ_section_title ; Synthesis of heteroleptic gallium-substituted antimony hydrides by stepwise \b-H elimination. ; _journal_issue 34 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 11835 _journal_page_last 11842 _journal_paper_doi 10.1039/d0dt01937b _journal_volume 49 _journal_year 2020 _chemical_formula_sum 'C41 H59 Cl Ga N2 Sb' _chemical_formula_weight 806.82 _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 mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2020-05-27 deposited with the CCDC. 2020-07-14 downloaded from the CCDC. ; _cell_angle_alpha 105.056(3) _cell_angle_beta 90.827(4) _cell_angle_gamma 97.901(4) _cell_formula_units_Z 4 _cell_length_a 12.5644(10) _cell_length_b 16.2940(13) _cell_length_c 20.5464(14) _cell_measurement_reflns_used 9320 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 33.31 _cell_measurement_theta_min 2.24 _cell_volume 4017.9(5) _computing_cell_refinement 'BRUKER APEX2(v2009.5-1)' _computing_data_collection 'BRUKER APEX2(v2009.5-1)' _computing_data_reduction 'BRUKER APEX2(v2009.5-1)' _computing_molecular_graphics 'ORTEP/PLATON (Spek)' _computing_publication_material 'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'BRUKER APEX2(v2009.5-1)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 512 _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.878 _diffrn_measurement_device_type 'Bruker D8 KAPPA II (APEX II detector)' _diffrn_measurement_method 'Data collection strategy APEX 2/COSMO' _diffrn_radiation_monochromator 'Triumph Goebel mirror' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0307 _diffrn_reflns_av_unetI/netI 0.0280 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.878 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 143731 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.878 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 33.348 _diffrn_reflns_theta_min 1.434 _exptl_absorpt_coefficient_mu 1.438 _exptl_absorpt_correction_T_max 0.75 _exptl_absorpt_correction_T_min 0.67 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS R.H. Blessing, Acta Cryst. (1995) A51 33-38 ; _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.334 _exptl_crystal_description block _exptl_crystal_F_000 1672 _exptl_crystal_size_max 0.184 _exptl_crystal_size_mid 0.147 _exptl_crystal_size_min 0.128 _refine_diff_density_max 2.201 _refine_diff_density_min -3.789 _refine_diff_density_rms 0.085 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 865 _refine_ls_number_reflns 27366 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.021 _refine_ls_R_factor_all 0.0497 _refine_ls_R_factor_gt 0.0349 _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^)+(0.0264P)^2^+5.4857P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0750 _refine_ls_wR_factor_ref 0.0821 _reflns_Friedel_coverage 0.000 _reflns_number_gt 22087 _reflns_number_total 27366 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt01937b2.cif _cod_data_source_block ch_309m _cod_depositor_comments ; The following automatic conversions were performed: data item '_atom_sites_solution_secondary' value 'diffmap' was changed to 'difmap'. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 7705353 _shelx_shelxl_version_number 2017/1 _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 0.778 _shelx_estimated_absorpt_t_max 0.837 _shelx_res_file ; TITL ch_309m in P-1 ch_309m.res created by SHELXL-2017/1 at 13:52:03 on 07-Nov-2019 CELL 0.71073 12.5644 16.2940 20.5464 105.056 90.827 97.901 ZERR 4.00 0.0010 0.0013 0.0014 0.003 0.004 0.004 LATT 1 SFAC C H N CL GA SB UNIT 164 236 8 4 4 4 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.160 SIZE 0.128 0.147 0.184 L.S. 16 ACTA FMAP 2 PLAN 20 OMIT 0 1 0 DFIX_* 1.7 sb1 h1 WGHT 0.026400 5.485700 FVAR 0.07916 RESI 1 SB1 6 0.827957 0.650570 0.301398 11.00000 0.02668 0.01874 = 0.03564 -0.00435 -0.01718 0.00774 GA1 5 0.853100 0.812754 0.365096 11.00000 0.01279 0.01539 = 0.01509 0.00445 0.00079 0.00441 CL1 4 0.895513 0.853845 0.475147 11.00000 0.01884 0.02262 = 0.01605 0.00492 -0.00053 0.00255 N1 3 0.951531 0.893776 0.332492 11.00000 0.01720 0.01726 = 0.01757 0.00627 0.00348 0.00536 N2 3 0.724380 0.864874 0.356590 11.00000 0.01575 0.02408 = 0.01789 0.00635 0.00172 0.00900 C1 1 0.935067 0.975709 0.349121 11.00000 0.02558 0.01889 = 0.01839 0.00781 0.00293 0.00547 C2 1 0.835860 1.001329 0.369982 11.00000 0.03033 0.01849 = 0.02440 0.00768 0.00624 0.01146 AFIX 43 H2 2 0.836654 1.061213 0.388727 11.00000 -1.20000 AFIX 0 C3 1 0.736125 0.949832 0.366640 11.00000 0.02478 0.02688 = 0.01997 0.00921 0.00462 0.01420 C4 1 1.025679 1.044874 0.345465 11.00000 0.03039 0.01881 = 0.03181 0.01014 0.00473 0.00258 AFIX 137 H4A 2 1.059740 1.028120 0.302334 11.00000 -1.50000 H4B 2 1.079005 1.052661 0.382656 11.00000 -1.50000 H4C 2 0.997286 1.098874 0.349026 11.00000 -1.50000 AFIX 0 C5 1 0.637666 0.994506 0.374684 11.00000 0.03086 0.03694 = 0.03868 0.01219 0.00718 0.02294 AFIX 137 H5A 2 0.592464 0.974924 0.332735 11.00000 -1.50000 H5B 2 0.659818 1.056748 0.384811 11.00000 -1.50000 H5C 2 0.596794 0.980850 0.411728 11.00000 -1.50000 AFIX 0 C6 1 1.044865 0.868743 0.296620 11.00000 0.02041 0.01644 = 0.02181 0.00582 0.00769 0.00244 C7 1 1.140478 0.866776 0.331714 11.00000 0.01978 0.01631 = 0.03009 0.00857 0.00821 0.00528 C8 1 1.227812 0.841055 0.293949 11.00000 0.02366 0.02638 = 0.04288 0.01506 0.01477 0.00958 AFIX 43 H8 2 1.293630 0.839481 0.316624 11.00000 -1.20000 AFIX 0 C9 1 1.219636 0.817949 0.224228 11.00000 0.03710 0.02635 = 0.04496 0.01216 0.02670 0.01111 AFIX 43 H9 2 1.279863 0.801011 0.199505 11.00000 -1.20000 AFIX 0 C10 1 1.124871 0.819298 0.190348 11.00000 0.04053 0.02934 = 0.02837 0.00540 0.01828 0.00274 AFIX 43 H10 2 1.120277 0.803086 0.142403 11.00000 -1.20000 AFIX 0 C11 1 1.035390 0.844212 0.225607 11.00000 0.02806 0.02601 = 0.02228 0.00503 0.00801 -0.00156 C12 1 1.153489 0.891236 0.408050 11.00000 0.01611 0.02334 = 0.02893 0.00738 0.00118 0.00334 AFIX 13 H12 2 1.087496 0.914901 0.426423 11.00000 -1.20000 AFIX 0 C13 1 1.163490 0.812237 0.433931 11.00000 0.02691 0.02795 = 0.03506 0.01266 -0.00278 0.00388 AFIX 137 H13A 2 1.100751 0.768361 0.417167 11.00000 -1.50000 H13B 2 1.167034 0.828841 0.483390 11.00000 -1.50000 H13C 2 1.229073 0.789044 0.417767 11.00000 -1.50000 AFIX 0 C14 1 1.250647 0.960519 0.434435 11.00000 0.02162 0.02663 = 0.04705 0.00664 -0.00129 -0.00038 AFIX 137 H14A 2 1.316840 0.937372 0.419630 11.00000 -1.50000 H14B 2 1.252598 0.978417 0.483861 11.00000 -1.50000 H14C 2 1.244713 1.010129 0.416708 11.00000 -1.50000 AFIX 0 C15 1 0.931429 0.845134 0.187770 11.00000 0.03155 0.06934 = 0.01768 0.00813 0.00418 -0.00369 AFIX 13 H15 2 0.871586 0.837187 0.218132 11.00000 -1.20000 AFIX 0 C16 1 0.909752 0.771521 0.123731 11.00000 0.08428 0.08168 = 0.02465 0.00570 -0.01017 -0.02253 AFIX 137 H16A 2 0.837961 0.770563 0.104006 11.00000 -1.50000 H16B 2 0.913494 0.716953 0.134782 11.00000 -1.50000 H16C 2 0.963868 0.779727 0.091237 11.00000 -1.50000 AFIX 0 C17 1 0.927268 0.930315 0.171195 11.00000 0.05132 0.08443 = 0.04046 0.01289 -0.00427 0.03202 AFIX 137 H17A 2 0.988505 0.942513 0.144449 11.00000 -1.50000 H17B 2 0.930598 0.976245 0.213161 11.00000 -1.50000 H17C 2 0.860019 0.927110 0.145290 11.00000 -1.50000 AFIX 0 C18 1 0.619041 0.813783 0.345773 11.00000 0.01560 0.02696 = 0.02440 0.00225 -0.00200 0.01026 C19 1 0.564063 0.796157 0.400783 11.00000 0.01771 0.01749 = 0.03148 0.00725 -0.00155 0.00534 C20 1 0.464553 0.743623 0.388024 11.00000 0.02220 0.02622 = 0.05202 0.01659 -0.00551 0.00009 AFIX 43 H20 2 0.426852 0.730887 0.424780 11.00000 -1.20000 AFIX 0 C21 1 0.419540 0.709711 0.323372 11.00000 0.02486 0.02753 = 0.06052 0.00432 -0.01570 0.00164 AFIX 43 H21 2 0.351285 0.674562 0.315841 11.00000 -1.20000 AFIX 0 C22 1 0.474058 0.727109 0.269995 11.00000 0.02483 0.05156 = 0.04324 -0.01305 -0.01535 0.01410 AFIX 43 H22 2 0.442986 0.703311 0.225499 11.00000 -1.20000 AFIX 0 C23 1 0.574014 0.778911 0.279557 11.00000 0.01957 0.06405 = 0.02626 -0.00513 -0.00475 0.01469 C24 1 0.608622 0.830806 0.472970 11.00000 0.01698 0.02293 = 0.02708 0.01126 0.00327 0.00255 AFIX 13 H24 2 0.675171 0.872482 0.473525 11.00000 -1.20000 AFIX 0 C25 1 0.528374 0.878558 0.518294 11.00000 0.02318 0.03275 = 0.03720 0.01143 0.00954 0.00617 AFIX 137 H25A 2 0.507566 0.923699 0.499313 11.00000 -1.50000 H25B 2 0.561990 0.904479 0.563652 11.00000 -1.50000 H25C 2 0.464327 0.837988 0.520857 11.00000 -1.50000 AFIX 0 C26 1 0.639456 0.758458 0.501070 11.00000 0.02440 0.03405 = 0.04025 0.02200 0.00381 0.00715 AFIX 137 H26A 2 0.574355 0.719681 0.504933 11.00000 -1.50000 H26B 2 0.676158 0.783076 0.545704 11.00000 -1.50000 H26C 2 0.687583 0.726324 0.470551 11.00000 -1.50000 AFIX 0 C27 1 0.629914 0.797279 0.218798 11.00000 0.02258 0.20550 = 0.01997 0.00070 -0.00184 -0.00322 AFIX 13 H27 2 0.705289 0.825348 0.233757 11.00000 -1.20000 AFIX 0 C30 1 0.969765 0.611386 0.340209 11.00000 0.01736 0.01240 = 0.02465 0.00256 -0.00312 0.00209 C29 1 0.634867 0.713750 0.164099 11.00000 0.07465 0.29121 = 0.02734 -0.02871 -0.01288 0.10679 AFIX 137 H29A 2 0.672849 0.726929 0.125890 11.00000 -1.50000 H29B 2 0.561638 0.685141 0.148781 11.00000 -1.50000 H29C 2 0.673278 0.675781 0.182658 11.00000 -1.50000 AFIX 0 C28 1 0.574386 0.857937 0.189758 11.00000 0.12180 0.15109 = 0.03980 0.03601 0.00120 -0.05069 AFIX 137 H28A 2 0.611926 0.868030 0.150452 11.00000 -1.50000 H28B 2 0.575784 0.912640 0.224056 11.00000 -1.50000 H28C 2 0.499593 0.832307 0.176015 11.00000 -1.50000 AFIX 0 C31 1 1.053769 0.586564 0.297649 11.00000 0.01875 0.01455 = 0.02875 0.00181 0.00020 0.00106 C32 1 1.138256 0.555071 0.323760 11.00000 0.01914 0.02389 = 0.04312 0.00433 0.00063 0.00651 AFIX 43 H32 2 1.194923 0.537690 0.295676 11.00000 -1.20000 AFIX 0 C33 1 1.141219 0.548632 0.389662 11.00000 0.02447 0.02922 = 0.04488 0.00991 -0.00781 0.00980 AFIX 43 H33 2 1.199441 0.527090 0.406390 11.00000 -1.20000 AFIX 0 C34 1 1.059195 0.573651 0.430995 11.00000 0.02976 0.02522 = 0.03239 0.00946 -0.00719 0.00807 AFIX 43 H34 2 1.061953 0.569592 0.476268 11.00000 -1.20000 AFIX 0 C35 1 0.972397 0.604773 0.407341 11.00000 0.02193 0.01473 = 0.02461 0.00504 -0.00404 0.00191 C36 1 1.052913 0.591160 0.224698 11.00000 0.02388 0.02156 = 0.02764 0.00202 0.00468 0.00262 AFIX 13 H36 2 1.022474 0.644190 0.223023 11.00000 -1.20000 AFIX 0 C37 1 1.164017 0.597170 0.195566 11.00000 0.03033 0.03435 = 0.04283 0.00962 0.01400 0.00829 AFIX 137 H37A 2 1.192518 0.543094 0.191405 11.00000 -1.50000 H37B 2 1.212637 0.644412 0.225649 11.00000 -1.50000 H37C 2 1.158174 0.607859 0.150955 11.00000 -1.50000 AFIX 0 C38 1 0.979281 0.514465 0.179320 11.00000 0.04236 0.03745 = 0.02883 -0.00556 0.00256 -0.00464 AFIX 137 H38A 2 0.974601 0.521664 0.133520 11.00000 -1.50000 H38B 2 0.907338 0.511096 0.197134 11.00000 -1.50000 H38C 2 1.008719 0.461487 0.178227 11.00000 -1.50000 AFIX 0 C39 1 0.882295 0.628045 0.454169 11.00000 0.02511 0.02050 = 0.02100 0.00775 -0.00151 0.00448 AFIX 13 H39 2 0.847150 0.671782 0.438898 11.00000 -1.20000 AFIX 0 C40 1 0.796958 0.549320 0.447864 11.00000 0.03374 0.02556 = 0.03538 0.01257 0.00509 0.00256 AFIX 137 H40A 2 0.770472 0.526192 0.400641 11.00000 -1.50000 H40B 2 0.737014 0.566004 0.475898 11.00000 -1.50000 H40C 2 0.828758 0.505366 0.463016 11.00000 -1.50000 AFIX 0 C41 1 0.920676 0.667351 0.528107 11.00000 0.04292 0.03311 = 0.02203 0.00744 -0.00491 0.01004 AFIX 137 H41A 2 0.979756 0.714436 0.531200 11.00000 -1.50000 H41B 2 0.945862 0.623280 0.546577 11.00000 -1.50000 H41C 2 0.861002 0.689525 0.553922 11.00000 -1.50000 AFIX 0 RESI 2 SB1 6 0.651411 0.380079 0.223463 11.00000 0.05728 0.01580 = 0.01612 0.00493 -0.00107 0.00089 H1 2 0.559591 0.442134 0.208951 11.00000 0.26578 GA1 5 0.601578 0.227141 0.142751 11.00000 0.01565 0.01590 = 0.01587 0.00481 0.00176 0.00319 CL1 4 0.648606 0.112411 0.168946 11.00000 0.02926 0.02504 = 0.03396 0.01600 0.00397 0.00863 N1 3 0.655482 0.216386 0.052470 11.00000 0.01687 0.01816 = 0.01756 0.00492 0.00285 0.00276 N2 3 0.450209 0.192732 0.113208 11.00000 0.01575 0.01810 = 0.02022 0.00417 0.00235 0.00170 C1 1 0.602398 0.156785 0.000686 11.00000 0.02430 0.01992 = 0.01866 0.00317 0.00268 0.00592 C2 1 0.499154 0.113883 0.003932 11.00000 0.02507 0.01816 = 0.02201 0.00018 0.00023 -0.00003 AFIX 43 H2 2 0.476324 0.064323 -0.032120 11.00000 -1.20000 AFIX 0 C3 1 0.425036 0.134931 0.053836 11.00000 0.02009 0.01841 = 0.02441 0.00442 0.00071 -0.00146 C4 1 0.654193 0.134124 -0.066227 11.00000 0.03263 0.03387 = 0.01913 -0.00075 0.00683 0.00067 AFIX 137 H4A 2 0.603539 0.092652 -0.099605 11.00000 -1.50000 H4B 2 0.719160 0.108832 -0.061027 11.00000 -1.50000 H4C 2 0.673508 0.186174 -0.081495 11.00000 -1.50000 AFIX 0 C5 1 0.310978 0.089501 0.037675 11.00000 0.02360 0.03288 = 0.03531 -0.00011 0.00072 -0.00671 AFIX 137 H5A 2 0.306388 0.048166 -0.006812 11.00000 -1.50000 H5B 2 0.262561 0.131732 0.037429 11.00000 -1.50000 H5C 2 0.289941 0.059113 0.071918 11.00000 -1.50000 AFIX 0 C6 1 0.756395 0.264538 0.041819 11.00000 0.01762 0.02237 = 0.01603 0.00519 0.00283 0.00124 C7 1 0.755529 0.346540 0.031671 11.00000 0.02281 0.02251 = 0.01858 0.00632 -0.00025 -0.00076 C8 1 0.852493 0.390696 0.018057 11.00000 0.03102 0.02545 = 0.03154 0.00914 0.00543 -0.00471 AFIX 43 H8 2 0.853033 0.445034 0.009003 11.00000 -1.20000 AFIX 0 C9 1 0.947546 0.356891 0.017508 11.00000 0.02528 0.03394 = 0.03761 0.00443 0.00869 -0.00647 AFIX 43 H9 2 1.012551 0.387625 0.007749 11.00000 -1.20000 AFIX 0 C10 1 0.947830 0.278728 0.031106 11.00000 0.02065 0.03472 = 0.02990 0.00133 0.00622 0.00213 AFIX 43 H10 2 1.014073 0.257129 0.032505 11.00000 -1.20000 AFIX 0 C11 1 0.853088 0.230254 0.042924 11.00000 0.02032 0.02698 = 0.02141 0.00332 0.00541 0.00463 C12 1 0.653412 0.387216 0.035256 11.00000 0.02660 0.02353 = 0.02920 0.01295 -0.00263 0.00218 AFIX 13 H12 2 0.606734 0.364283 0.067435 11.00000 -1.20000 AFIX 0 C13 1 0.590376 0.361612 -0.033100 11.00000 0.04348 0.04077 = 0.03890 0.01485 -0.01499 0.00573 AFIX 137 H13A 2 0.635903 0.379040 -0.066931 11.00000 -1.50000 H13B 2 0.526164 0.390215 -0.029225 11.00000 -1.50000 H13C 2 0.568734 0.299202 -0.046875 11.00000 -1.50000 AFIX 0 C14 1 0.674105 0.484695 0.062582 11.00000 0.03819 0.02453 = 0.04703 0.01367 -0.00125 0.00634 AFIX 137 H14A 2 0.713188 0.509961 0.029859 11.00000 -1.50000 H14B 2 0.717133 0.500075 0.105306 11.00000 -1.50000 H14C 2 0.605295 0.506706 0.070145 11.00000 -1.50000 AFIX 0 C15 1 0.859793 0.145015 0.057719 11.00000 0.02295 0.03338 = 0.04904 0.01675 0.01235 0.01298 AFIX 13 H15 2 0.784874 0.116484 0.060439 11.00000 -1.20000 AFIX 0 C16 1 0.914675 0.084762 0.002154 11.00000 0.03194 0.03346 = 0.08382 0.00997 0.02468 0.01510 AFIX 137 H16A 2 0.878147 0.078417 -0.041716 11.00000 -1.50000 H16B 2 0.910526 0.028375 0.011381 11.00000 -1.50000 H16C 2 0.990294 0.109132 0.001421 11.00000 -1.50000 AFIX 0 C17 1 0.919608 0.159211 0.125783 11.00000 0.03589 0.07647 = 0.06262 0.04094 0.00649 0.02409 AFIX 137 H17A 2 0.920587 0.103784 0.135950 11.00000 -1.50000 H17B 2 0.883044 0.196333 0.161056 11.00000 -1.50000 H17C 2 0.993612 0.186633 0.124063 11.00000 -1.50000 AFIX 0 C18 1 0.365701 0.224769 0.155534 11.00000 0.01628 0.02345 = 0.02297 0.00313 0.00328 0.00118 C19 1 0.322239 0.295624 0.145116 11.00000 0.01789 0.03100 = 0.02889 0.00585 0.00030 0.00687 C20 1 0.241105 0.326213 0.186190 11.00000 0.02401 0.04540 = 0.04134 0.00942 0.00476 0.01735 AFIX 43 H20 2 0.210388 0.373771 0.179637 11.00000 -1.20000 AFIX 0 C21 1 0.204613 0.288472 0.236303 11.00000 0.02774 0.05958 = 0.04457 0.01105 0.01575 0.01847 AFIX 43 H21 2 0.149077 0.309914 0.263725 11.00000 -1.20000 AFIX 0 C22 1 0.248893 0.219915 0.246302 11.00000 0.02906 0.04683 = 0.03841 0.01116 0.01622 0.00734 AFIX 43 H22 2 0.223601 0.194758 0.281080 11.00000 -1.20000 AFIX 0 C23 1 0.330239 0.186137 0.206651 11.00000 0.02268 0.02793 = 0.02904 0.00613 0.00826 0.00090 C24 1 0.359326 0.338616 0.090354 11.00000 0.02819 0.03148 = 0.03541 0.01228 0.00307 0.01346 AFIX 13 H24 2 0.425955 0.315796 0.072264 11.00000 -1.20000 AFIX 0 C25 1 0.274523 0.316847 0.031956 11.00000 0.08092 0.05433 = 0.04414 0.02068 -0.02681 -0.01390 AFIX 137 H25A 2 0.301194 0.343927 -0.003192 11.00000 -1.50000 H25B 2 0.208087 0.338258 0.048475 11.00000 -1.50000 H25C 2 0.259945 0.254406 0.013163 11.00000 -1.50000 AFIX 0 C26 1 0.386583 0.435921 0.116562 11.00000 0.04122 0.03442 = 0.04826 0.01231 -0.00389 0.00874 AFIX 137 H26A 2 0.416038 0.459843 0.080380 11.00000 -1.50000 H26B 2 0.439967 0.450167 0.154532 11.00000 -1.50000 H26C 2 0.321269 0.460320 0.131628 11.00000 -1.50000 AFIX 0 C27 1 0.377193 0.111079 0.220577 11.00000 0.03700 0.02648 = 0.03387 0.01232 0.01783 0.00348 AFIX 13 H27 2 0.426258 0.091004 0.183746 11.00000 -1.20000 AFIX 0 C28 1 0.289871 0.035475 0.220389 11.00000 0.06389 0.03199 = 0.06746 0.01441 0.03719 -0.00500 AFIX 137 H28A 2 0.243818 0.021479 0.178949 11.00000 -1.50000 H28B 2 0.246229 0.051155 0.259634 11.00000 -1.50000 H28C 2 0.323710 -0.014572 0.222464 11.00000 -1.50000 AFIX 0 C29 1 0.444496 0.139976 0.287636 11.00000 0.06237 0.04321 = 0.03322 0.01784 0.01077 0.02152 AFIX 137 H29A 2 0.477530 0.091711 0.294793 11.00000 -1.50000 H29B 2 0.397978 0.159375 0.324713 11.00000 -1.50000 H29C 2 0.500960 0.187293 0.286226 11.00000 -1.50000 AFIX 0 C30 1 0.652216 0.353936 0.322007 11.00000 0.02811 0.01903 = 0.01902 0.00646 -0.00357 -0.00392 C31 1 0.738095 0.318548 0.343802 11.00000 0.03298 0.02150 = 0.02618 0.01106 -0.01061 -0.00610 C32 1 0.743749 0.313756 0.410740 11.00000 0.04527 0.03994 = 0.03246 0.02309 -0.01653 -0.01402 AFIX 43 H32 2 0.800857 0.289571 0.425918 11.00000 -1.20000 AFIX 0 C33 1 0.668034 0.343468 0.454788 11.00000 0.05261 0.05596 = 0.02414 0.02223 -0.01031 -0.02512 AFIX 43 H33 2 0.674204 0.341230 0.500411 11.00000 -1.20000 AFIX 0 C34 1 0.582890 0.376615 0.433020 11.00000 0.04426 0.04088 = 0.02203 0.00678 0.00528 -0.01693 AFIX 43 H34 2 0.530618 0.396353 0.463947 11.00000 -1.20000 AFIX 0 C35 1 0.571959 0.381752 0.366350 11.00000 0.03269 0.02284 = 0.02095 0.00399 0.00201 -0.00891 C36 1 0.827551 0.289864 0.298180 11.00000 0.03175 0.02305 = 0.03559 0.00842 -0.01338 0.00450 AFIX 13 H36 2 0.797246 0.274432 0.250576 11.00000 -1.20000 AFIX 0 C37 1 0.919978 0.364036 0.305481 11.00000 0.02423 0.03724 = 0.05054 0.00675 -0.00786 0.00513 AFIX 137 H37A 2 0.972691 0.346873 0.271760 11.00000 -1.50000 H37B 2 0.954770 0.378292 0.350811 11.00000 -1.50000 H37C 2 0.891602 0.414393 0.298544 11.00000 -1.50000 AFIX 0 C38 1 0.870446 0.210799 0.309168 11.00000 0.07218 0.03083 = 0.05007 0.00720 -0.02708 0.01977 AFIX 137 H38A 2 0.810291 0.164714 0.306644 11.00000 -1.50000 H38B 2 0.908078 0.225614 0.353700 11.00000 -1.50000 H38C 2 0.920451 0.191413 0.274201 11.00000 -1.50000 AFIX 0 C39 1 0.475932 0.417633 0.344938 11.00000 0.03355 0.02720 = 0.02894 0.00262 0.01040 0.00311 AFIX 13 H39 2 0.459448 0.389942 0.295729 11.00000 -1.20000 AFIX 0 C40 1 0.502387 0.514393 0.353845 11.00000 0.05403 0.02717 = 0.05462 0.00698 0.01044 0.00569 AFIX 137 H40A 2 0.564118 0.526205 0.327356 11.00000 -1.50000 H40B 2 0.519945 0.543408 0.401640 11.00000 -1.50000 H40C 2 0.440068 0.535636 0.338253 11.00000 -1.50000 AFIX 0 C41 1 0.374174 0.398281 0.381993 11.00000 0.04085 0.04786 = 0.04747 0.00873 0.02164 0.00794 AFIX 137 H41A 2 0.312758 0.414924 0.361165 11.00000 -1.50000 H41B 2 0.384454 0.430872 0.429522 11.00000 -1.50000 H41C 2 0.360335 0.336691 0.378952 11.00000 -1.50000 RESI 0 AFIX 0 REM ##### RESI 1 H1 2 0.865672 0.677678 0.232239 11.00000 0.15374 RESI 0 HKLF 4 REM ch_309m in P-1 REM R1 = 0.0349 for 22087 Fo > 4sig(Fo) and 0.0497 for all 27366 data REM 865 parameters refined using 2 restraints END WGHT 0.0264 5.4857 REM Highest difference peak 2.201, deepest hole -3.789, 1-sigma level 0.085 Q1 1 0.8682 0.6755 0.2861 11.00000 0.05 2.20 Q2 1 0.6184 0.3613 0.2285 11.00000 0.05 1.33 Q3 1 0.6839 0.3538 0.2165 11.00000 0.05 1.24 Q4 1 0.6953 0.3820 0.2370 11.00000 0.05 1.08 Q5 1 0.6200 0.6821 0.1679 11.00000 0.05 0.84 Q6 1 0.7996 0.6140 0.2888 11.00000 0.05 0.84 Q7 1 0.8220 0.4048 0.2155 11.00000 0.05 0.82 Q8 1 0.7659 0.6166 0.3256 11.00000 0.05 0.80 Q9 1 0.6310 0.7670 0.2196 11.00000 0.05 0.78 Q10 1 0.8252 0.6239 0.2606 11.00000 0.05 0.78 Q11 1 0.5554 0.3925 0.2096 11.00000 0.05 0.76 Q12 1 0.7391 0.6339 0.3213 11.00000 0.05 0.73 Q13 1 0.7614 0.3815 0.2138 11.00000 0.05 0.72 Q14 1 0.7905 0.5998 0.3295 11.00000 0.05 0.70 Q15 1 0.6543 0.3303 0.2049 11.00000 0.05 0.69 Q16 1 0.6413 0.8325 0.2296 11.00000 0.05 0.69 Q17 1 0.5621 0.8810 0.1929 11.00000 0.05 0.64 Q18 1 0.6554 0.7504 0.1664 11.00000 0.05 0.64 Q19 1 0.6326 0.2808 0.1625 11.00000 0.05 0.64 Q20 1 0.6040 0.8340 0.1896 11.00000 0.05 0.61 ; _shelx_res_checksum 63446 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 Sb1_1 Sb 0.82796(2) 0.65057(2) 0.30140(2) 0.02895(4) Uani 1 1 d D . . . . Ga1_1 Ga 0.85310(2) 0.81275(2) 0.36510(2) 0.01412(4) Uani 1 1 d . . . . . Cl1_1 Cl 0.89551(4) 0.85384(3) 0.47515(2) 0.01927(8) Uani 1 1 d . . . . . N1_1 N 0.95153(12) 0.89378(10) 0.33249(7) 0.0167(3) Uani 1 1 d . . . . . N2_1 N 0.72438(12) 0.86487(10) 0.35659(7) 0.0185(3) Uani 1 1 d . . . . . C1_1 C 0.93507(16) 0.97571(12) 0.34912(9) 0.0202(3) Uani 1 1 d . . . . . C2_1 C 0.83586(17) 1.00133(12) 0.36998(10) 0.0232(4) Uani 1 1 d . . . . . H2_1 H 0.836654 1.061213 0.388727 0.028 Uiso 1 1 calc R U . . . C3_1 C 0.73613(16) 0.94983(13) 0.36664(9) 0.0223(4) Uani 1 1 d . . . . . C4_1 C 1.02568(18) 1.04487(13) 0.34547(11) 0.0264(4) Uani 1 1 d . . . . . H4A_1 H 1.059740 1.028120 0.302334 0.040 Uiso 1 1 calc R U . . . H4B_1 H 1.079005 1.052661 0.382656 0.040 Uiso 1 1 calc R U . . . H4C_1 H 0.997286 1.098874 0.349026 0.040 Uiso 1 1 calc R U . . . C5_1 C 0.63767(19) 0.99451(16) 0.37468(12) 0.0333(5) Uani 1 1 d . . . . . H5A_1 H 0.592464 0.974924 0.332735 0.050 Uiso 1 1 calc R U . . . H5B_1 H 0.659818 1.056748 0.384811 0.050 Uiso 1 1 calc R U . . . H5C_1 H 0.596794 0.980850 0.411728 0.050 Uiso 1 1 calc R U . . . C6_1 C 1.04486(15) 0.86874(12) 0.29662(9) 0.0194(3) Uani 1 1 d . . . . . C7_1 C 1.14048(16) 0.86678(12) 0.33171(10) 0.0213(4) Uani 1 1 d . . . . . C8_1 C 1.22781(18) 0.84106(14) 0.29395(12) 0.0292(4) Uani 1 1 d . . . . . H8_1 H 1.293630 0.839481 0.316624 0.035 Uiso 1 1 calc R U . . . C9_1 C 1.2196(2) 0.81795(14) 0.22423(13) 0.0347(5) Uani 1 1 d . . . . . H9_1 H 1.279863 0.801011 0.199505 0.042 Uiso 1 1 calc R U . . . C10_1 C 1.1249(2) 0.81930(15) 0.19035(11) 0.0332(5) Uani 1 1 d . . . . . H10_1 H 1.120277 0.803086 0.142403 0.040 Uiso 1 1 calc R U . . . C11_1 C 1.03539(17) 0.84421(14) 0.22561(10) 0.0262(4) Uani 1 1 d . . . . . C12_1 C 1.15349(15) 0.89124(13) 0.40805(10) 0.0227(4) Uani 1 1 d . . . . . H12_1 H 1.087496 0.914901 0.426423 0.027 Uiso 1 1 calc R U . . . C13_1 C 1.16349(18) 0.81224(14) 0.43393(11) 0.0292(4) Uani 1 1 d . . . . . H13A_1 H 1.100751 0.768361 0.417167 0.044 Uiso 1 1 calc R U . . . H13B_1 H 1.167034 0.828841 0.483390 0.044 Uiso 1 1 calc R U . . . H13C_1 H 1.229073 0.789044 0.417767 0.044 Uiso 1 1 calc R U . . . C14_1 C 1.25065(18) 0.96052(15) 0.43443(13) 0.0328(5) Uani 1 1 d . . . . . H14A_1 H 1.316840 0.937372 0.419630 0.049 Uiso 1 1 calc R U . . . H14B_1 H 1.252598 0.978417 0.483861 0.049 Uiso 1 1 calc R U . . . H14C_1 H 1.244713 1.010129 0.416708 0.049 Uiso 1 1 calc R U . . . C15_1 C 0.9314(2) 0.8451(2) 0.18777(11) 0.0412(6) Uani 1 1 d . . . . . H15_1 H 0.871586 0.837187 0.218132 0.049 Uiso 1 1 calc R U . . . C16_1 C 0.9098(3) 0.7715(3) 0.12373(14) 0.0686(11) Uani 1 1 d . . . . . H16A_1 H 0.837961 0.770563 0.104006 0.103 Uiso 1 1 calc R U . . . H16B_1 H 0.913494 0.716953 0.134782 0.103 Uiso 1 1 calc R U . . . H16C_1 H 0.963868 0.779727 0.091237 0.103 Uiso 1 1 calc R U . . . C17_1 C 0.9273(3) 0.9303(2) 0.17120(15) 0.0573(8) Uani 1 1 d . . . . . H17A_1 H 0.988505 0.942513 0.144449 0.086 Uiso 1 1 calc R U . . . H17B_1 H 0.930598 0.976245 0.213161 0.086 Uiso 1 1 calc R U . . . H17C_1 H 0.860019 0.927110 0.145290 0.086 Uiso 1 1 calc R U . . . C18_1 C 0.61904(15) 0.81378(13) 0.34577(10) 0.0225(4) Uani 1 1 d . . . . . C19_1 C 0.56406(15) 0.79616(12) 0.40078(10) 0.0218(4) Uani 1 1 d . . . . . C20_1 C 0.46455(18) 0.74362(15) 0.38802(13) 0.0327(5) Uani 1 1 d . . . . . H20_1 H 0.426852 0.730887 0.424780 0.039 Uiso 1 1 calc R U . . . C21_1 C 0.4195(2) 0.70971(16) 0.32337(14) 0.0394(6) Uani 1 1 d . . . . . H21_1 H 0.351285 0.674562 0.315841 0.047 Uiso 1 1 calc R U . . . C22_1 C 0.47406(19) 0.72711(18) 0.27000(14) 0.0440(7) Uani 1 1 d . . . . . H22_1 H 0.442986 0.703311 0.225499 0.053 Uiso 1 1 calc R U . . . C23_1 C 0.57401(18) 0.77891(19) 0.27956(11) 0.0391(6) Uani 1 1 d . . . . . C24_1 C 0.60862(15) 0.83081(13) 0.47297(10) 0.0215(3) Uani 1 1 d . . . . . H24_1 H 0.675171 0.872482 0.473525 0.026 Uiso 1 1 calc R U . . . C25_1 C 0.52837(18) 0.87856(15) 0.51829(12) 0.0303(4) Uani 1 1 d . . . . . H25A_1 H 0.507566 0.923699 0.499313 0.046 Uiso 1 1 calc R U . . . H25B_1 H 0.561990 0.904479 0.563652 0.046 Uiso 1 1 calc R U . . . H25C_1 H 0.464327 0.837988 0.520857 0.046 Uiso 1 1 calc R U . . . C26_1 C 0.63946(18) 0.75846(15) 0.50107(12) 0.0303(4) Uani 1 1 d . . . . . H26A_1 H 0.574355 0.719681 0.504933 0.045 Uiso 1 1 calc R U . . . H26B_1 H 0.676158 0.783076 0.545704 0.045 Uiso 1 1 calc R U . . . H26C_1 H 0.687583 0.726324 0.470551 0.045 Uiso 1 1 calc R U . . . C27_1 C 0.6299(2) 0.7973(4) 0.21880(14) 0.0901(17) Uani 1 1 d . . . . . H27_1 H 0.705289 0.825348 0.233757 0.108 Uiso 1 1 calc R U . . . C30_1 C 0.96976(15) 0.61139(11) 0.34021(9) 0.0186(3) Uani 1 1 d . . . . . C29_1 C 0.6349(3) 0.7138(5) 0.16410(17) 0.137(3) Uani 1 1 d . . . . . H29A_1 H 0.672849 0.726929 0.125890 0.205 Uiso 1 1 calc R U . . . H29B_1 H 0.561638 0.685141 0.148781 0.205 Uiso 1 1 calc R U . . . H29C_1 H 0.673278 0.675781 0.182658 0.205 Uiso 1 1 calc R U . . . C28_1 C 0.5744(4) 0.8579(4) 0.1898(2) 0.109(2) Uani 1 1 d . . . . . H28A_1 H 0.611926 0.868030 0.150452 0.164 Uiso 1 1 calc R U . . . H28B_1 H 0.575784 0.912640 0.224056 0.164 Uiso 1 1 calc R U . . . H28C_1 H 0.499593 0.832307 0.176015 0.164 Uiso 1 1 calc R U . . . C31_1 C 1.05377(15) 0.58656(12) 0.29765(10) 0.0216(4) Uani 1 1 d . . . . . C32_1 C 1.13826(17) 0.55507(14) 0.32376(12) 0.0293(4) Uani 1 1 d . . . . . H32_1 H 1.194923 0.537690 0.295676 0.035 Uiso 1 1 calc R U . . . C33_1 C 1.14122(18) 0.54863(15) 0.38966(12) 0.0324(5) Uani 1 1 d . . . . . H33_1 H 1.199441 0.527090 0.406390 0.039 Uiso 1 1 calc R U . . . C34_1 C 1.05920(18) 0.57365(14) 0.43099(11) 0.0285(4) Uani 1 1 d . . . . . H34_1 H 1.061953 0.569592 0.476268 0.034 Uiso 1 1 calc R U . . . C35_1 C 0.97240(16) 0.60477(12) 0.40734(9) 0.0206(3) Uani 1 1 d . . . . . C36_1 C 1.05291(17) 0.59116(13) 0.22470(10) 0.0252(4) Uani 1 1 d . . . . . H36_1 H 1.022474 0.644190 0.223023 0.030 Uiso 1 1 calc R U . . . C37_1 C 1.16402(19) 0.59717(16) 0.19557(13) 0.0355(5) Uani 1 1 d . . . . . H37A_1 H 1.192518 0.543094 0.191405 0.053 Uiso 1 1 calc R U . . . H37B_1 H 1.212637 0.644412 0.225649 0.053 Uiso 1 1 calc R U . . . H37C_1 H 1.158174 0.607859 0.150955 0.053 Uiso 1 1 calc R U . . . C38_1 C 0.9793(2) 0.51446(17) 0.17932(12) 0.0399(6) Uani 1 1 d . . . . . H38A_1 H 0.974601 0.521664 0.133520 0.060 Uiso 1 1 calc R U . . . H38B_1 H 0.907338 0.511096 0.197134 0.060 Uiso 1 1 calc R U . . . H38C_1 H 1.008719 0.461487 0.178227 0.060 Uiso 1 1 calc R U . . . C39_1 C 0.88229(16) 0.62804(12) 0.45417(9) 0.0217(4) Uani 1 1 d . . . . . H39_1 H 0.847150 0.671782 0.438898 0.026 Uiso 1 1 calc R U . . . C40_1 C 0.79696(19) 0.54932(14) 0.44786(12) 0.0309(4) Uani 1 1 d . . . . . H40A_1 H 0.770472 0.526192 0.400641 0.046 Uiso 1 1 calc R U . . . H40B_1 H 0.737014 0.566004 0.475898 0.046 Uiso 1 1 calc R U . . . H40C_1 H 0.828758 0.505366 0.463016 0.046 Uiso 1 1 calc R U . . . C41_1 C 0.9207(2) 0.66735(15) 0.52811(10) 0.0323(5) Uani 1 1 d . . . . . H41A_1 H 0.979756 0.714436 0.531200 0.048 Uiso 1 1 calc R U . . . H41B_1 H 0.945862 0.623280 0.546577 0.048 Uiso 1 1 calc R U . . . H41C_1 H 0.861002 0.689525 0.553922 0.048 Uiso 1 1 calc R U . . . Sb1_2 Sb 0.65141(2) 0.38008(2) 0.22346(2) 0.03006(4) Uani 1 1 d D . . . . H1_2 H 0.560(5) 0.442(5) 0.209(4) 0.27(4) Uiso 1 1 d D . . . . Ga1_2 Ga 0.60158(2) 0.22714(2) 0.14275(2) 0.01559(4) Uani 1 1 d . . . . . Cl1_2 Cl 0.64861(4) 0.11241(3) 0.16895(3) 0.02740(10) Uani 1 1 d . . . . . N1_2 N 0.65548(12) 0.21639(10) 0.05247(7) 0.0175(3) Uani 1 1 d . . . . . N2_2 N 0.45021(12) 0.19273(10) 0.11321(8) 0.0183(3) Uani 1 1 d . . . . . C1_2 C 0.60240(16) 0.15679(12) 0.00069(9) 0.0210(3) Uani 1 1 d . . . . . C2_2 C 0.49915(16) 0.11388(12) 0.00393(10) 0.0230(4) Uani 1 1 d . . . . . H2_2 H 0.476324 0.064323 -0.032120 0.028 Uiso 1 1 calc R U . . . C3_2 C 0.42504(16) 0.13493(12) 0.05384(10) 0.0216(3) Uani 1 1 d . . . . . C4_2 C 0.65419(19) 0.13412(15) -0.06623(10) 0.0304(4) Uani 1 1 d . . . . . H4A_2 H 0.603539 0.092652 -0.099605 0.046 Uiso 1 1 calc R U . . . H4B_2 H 0.719160 0.108832 -0.061027 0.046 Uiso 1 1 calc R U . . . H4C_2 H 0.673508 0.186174 -0.081495 0.046 Uiso 1 1 calc R U . . . C5_2 C 0.31098(18) 0.08950(15) 0.03768(12) 0.0334(5) Uani 1 1 d . . . . . H5A_2 H 0.306388 0.048166 -0.006812 0.050 Uiso 1 1 calc R U . . . H5B_2 H 0.262561 0.131732 0.037429 0.050 Uiso 1 1 calc R U . . . H5C_2 H 0.289941 0.059113 0.071918 0.050 Uiso 1 1 calc R U . . . C6_2 C 0.75639(15) 0.26454(12) 0.04182(9) 0.0188(3) Uani 1 1 d . . . . . C7_2 C 0.75553(16) 0.34654(13) 0.03167(9) 0.0215(4) Uani 1 1 d . . . . . C8_2 C 0.85249(18) 0.39070(14) 0.01806(11) 0.0299(4) Uani 1 1 d . . . . . H8_2 H 0.853033 0.445034 0.009003 0.036 Uiso 1 1 calc R U . . . C9_2 C 0.94755(19) 0.35689(16) 0.01751(12) 0.0342(5) Uani 1 1 d . . . . . H9_2 H 1.012551 0.387625 0.007749 0.041 Uiso 1 1 calc R U . . . C10_2 C 0.94783(17) 0.27873(15) 0.03111(11) 0.0299(4) Uani 1 1 d . . . . . H10_2 H 1.014073 0.257129 0.032505 0.036 Uiso 1 1 calc R U . . . C11_2 C 0.85309(16) 0.23025(13) 0.04292(10) 0.0233(4) Uani 1 1 d . . . . . C12_2 C 0.65341(17) 0.38722(13) 0.03526(10) 0.0255(4) Uani 1 1 d . . . . . H12_2 H 0.606734 0.364283 0.067435 0.031 Uiso 1 1 calc R U . . . C13_2 C 0.5904(2) 0.36161(18) -0.03310(13) 0.0405(6) Uani 1 1 d . . . . . H13A_2 H 0.635903 0.379040 -0.066931 0.061 Uiso 1 1 calc R U . . . H13B_2 H 0.526164 0.390215 -0.029225 0.061 Uiso 1 1 calc R U . . . H13C_2 H 0.568734 0.299202 -0.046875 0.061 Uiso 1 1 calc R U . . . C14_2 C 0.6741(2) 0.48469(15) 0.06258(13) 0.0357(5) Uani 1 1 d . . . . . H14A_2 H 0.713188 0.509961 0.029859 0.053 Uiso 1 1 calc R U . . . H14B_2 H 0.717133 0.500075 0.105306 0.053 Uiso 1 1 calc R U . . . H14C_2 H 0.605295 0.506706 0.070145 0.053 Uiso 1 1 calc R U . . . C15_2 C 0.85979(18) 0.14501(15) 0.05772(13) 0.0331(5) Uani 1 1 d . . . . . H15_2 H 0.784874 0.116484 0.060439 0.040 Uiso 1 1 calc R U . . . C16_2 C 0.9147(2) 0.08476(17) 0.00215(17) 0.0496(7) Uani 1 1 d . . . . . H16A_2 H 0.878147 0.078417 -0.041716 0.074 Uiso 1 1 calc R U . . . H16B_2 H 0.910526 0.028375 0.011381 0.074 Uiso 1 1 calc R U . . . H16C_2 H 0.990294 0.109132 0.001421 0.074 Uiso 1 1 calc R U . . . C17_2 C 0.9196(2) 0.1592(2) 0.12578(16) 0.0525(8) Uani 1 1 d . . . . . H17A_2 H 0.920587 0.103784 0.135950 0.079 Uiso 1 1 calc R U . . . H17B_2 H 0.883044 0.196333 0.161056 0.079 Uiso 1 1 calc R U . . . H17C_2 H 0.993612 0.186633 0.124063 0.079 Uiso 1 1 calc R U . . . C18_2 C 0.36570(15) 0.22477(13) 0.15553(9) 0.0216(4) Uani 1 1 d . . . . . C19_2 C 0.32224(16) 0.29562(14) 0.14512(10) 0.0260(4) Uani 1 1 d . . . . . C20_2 C 0.24110(18) 0.32621(17) 0.18619(13) 0.0361(5) Uani 1 1 d . . . . . H20_2 H 0.210388 0.373771 0.179637 0.043 Uiso 1 1 calc R U . . . C21_2 C 0.2046(2) 0.28847(19) 0.23630(14) 0.0432(6) Uani 1 1 d . . . . . H21_2 H 0.149077 0.309914 0.263725 0.052 Uiso 1 1 calc R U . . . C22_2 C 0.24889(19) 0.21991(17) 0.24630(13) 0.0378(5) Uani 1 1 d . . . . . H22_2 H 0.223601 0.194758 0.281080 0.045 Uiso 1 1 calc R U . . . C23_2 C 0.33024(17) 0.18614(14) 0.20665(11) 0.0270(4) Uani 1 1 d . . . . . C24_2 C 0.35933(18) 0.33862(15) 0.09035(11) 0.0302(4) Uani 1 1 d . . . . . H24_2 H 0.425955 0.315796 0.072264 0.036 Uiso 1 1 calc R U . . . C25_2 C 0.2745(3) 0.3168(2) 0.03196(16) 0.0610(9) Uani 1 1 d . . . . . H25A_2 H 0.301194 0.343927 -0.003192 0.091 Uiso 1 1 calc R U . . . H25B_2 H 0.208087 0.338258 0.048475 0.091 Uiso 1 1 calc R U . . . H25C_2 H 0.259945 0.254406 0.013163 0.091 Uiso 1 1 calc R U . . . C26_2 C 0.3866(2) 0.43592(17) 0.11656(14) 0.0408(6) Uani 1 1 d . . . . . H26A_2 H 0.416038 0.459843 0.080380 0.061 Uiso 1 1 calc R U . . . H26B_2 H 0.439967 0.450167 0.154532 0.061 Uiso 1 1 calc R U . . . H26C_2 H 0.321269 0.460320 0.131628 0.061 Uiso 1 1 calc R U . . . C27_2 C 0.37719(19) 0.11108(14) 0.22058(11) 0.0316(5) Uani 1 1 d . . . . . H27_2 H 0.426258 0.091004 0.183746 0.038 Uiso 1 1 calc R U . . . C28_2 C 0.2899(3) 0.03547(18) 0.22039(17) 0.0550(8) Uani 1 1 d . . . . . H28A_2 H 0.243818 0.021479 0.178949 0.083 Uiso 1 1 calc R U . . . H28B_2 H 0.246229 0.051155 0.259634 0.083 Uiso 1 1 calc R U . . . H28C_2 H 0.323710 -0.014572 0.222464 0.083 Uiso 1 1 calc R U . . . C29_2 C 0.4445(2) 0.13998(18) 0.28764(13) 0.0434(6) Uani 1 1 d . . . . . H29A_2 H 0.477530 0.091711 0.294793 0.065 Uiso 1 1 calc R U . . . H29B_2 H 0.397978 0.159375 0.324713 0.065 Uiso 1 1 calc R U . . . H29C_2 H 0.500960 0.187293 0.286226 0.065 Uiso 1 1 calc R U . . . C30_2 C 0.65222(17) 0.35394(12) 0.32201(9) 0.0225(4) Uani 1 1 d . . . . . C31_2 C 0.73809(18) 0.31855(13) 0.34380(10) 0.0271(4) Uani 1 1 d . . . . . C32_2 C 0.7437(2) 0.31376(17) 0.41074(12) 0.0388(6) Uani 1 1 d . . . . . H32_2 H 0.800857 0.289571 0.425918 0.047 Uiso 1 1 calc R U . . . C33_2 C 0.6680(2) 0.34347(19) 0.45479(12) 0.0454(7) Uani 1 1 d . . . . . H33_2 H 0.674204 0.341230 0.500411 0.054 Uiso 1 1 calc R U . . . C34_2 C 0.5829(2) 0.37661(17) 0.43302(11) 0.0382(6) Uani 1 1 d . . . . . H34_2 H 0.530618 0.396353 0.463947 0.046 Uiso 1 1 calc R U . . . C35_2 C 0.57196(18) 0.38175(13) 0.36635(10) 0.0271(4) Uani 1 1 d . . . . . C36_2 C 0.82755(18) 0.28986(14) 0.29818(11) 0.0301(4) Uani 1 1 d . . . . . H36_2 H 0.797246 0.274432 0.250576 0.036 Uiso 1 1 calc R U . . . C37_2 C 0.91998(19) 0.36404(17) 0.30548(14) 0.0383(5) Uani 1 1 d . . . . . H37A_2 H 0.972691 0.346873 0.271760 0.057 Uiso 1 1 calc R U . . . H37B_2 H 0.954770 0.378292 0.350811 0.057 Uiso 1 1 calc R U . . . H37C_2 H 0.891602 0.414393 0.298544 0.057 Uiso 1 1 calc R U . . . C38_2 C 0.8704(3) 0.21080(17) 0.30917(15) 0.0508(8) Uani 1 1 d . . . . . H38A_2 H 0.810291 0.164714 0.306644 0.076 Uiso 1 1 calc R U . . . H38B_2 H 0.908078 0.225614 0.353700 0.076 Uiso 1 1 calc R U . . . H38C_2 H 0.920451 0.191413 0.274201 0.076 Uiso 1 1 calc R U . . . C39_2 C 0.47593(19) 0.41763(14) 0.34494(11) 0.0308(4) Uani 1 1 d . . . . . H39_2 H 0.459448 0.389942 0.295729 0.037 Uiso 1 1 calc R U . . . C40_2 C 0.5024(3) 0.51439(16) 0.35384(15) 0.0459(6) Uani 1 1 d . . . . . H40A_2 H 0.564118 0.526205 0.327356 0.069 Uiso 1 1 calc R U . . . H40B_2 H 0.519945 0.543408 0.401640 0.069 Uiso 1 1 calc R U . . . H40C_2 H 0.440068 0.535636 0.338253 0.069 Uiso 1 1 calc R U . . . C41_2 C 0.3742(2) 0.39828(19) 0.38199(15) 0.0458(6) Uani 1 1 d . . . . . H41A_2 H 0.312758 0.414924 0.361165 0.069 Uiso 1 1 calc R U . . . H41B_2 H 0.384454 0.430872 0.429522 0.069 Uiso 1 1 calc R U . . . H41C_2 H 0.360335 0.336691 0.378952 0.069 Uiso 1 1 calc R U . . . H1_1 H 0.866(4) 0.678(4) 0.2322(18) 0.15(2) Uiso 1 1 d 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 Sb1_1 0.02668(7) 0.01874(6) 0.03564(7) -0.00435(5) -0.01718(5) 0.00774(5) Ga1_1 0.01279(9) 0.01539(9) 0.01509(8) 0.00445(6) 0.00079(6) 0.00441(7) Cl1_1 0.0188(2) 0.0226(2) 0.01605(17) 0.00492(14) -0.00053(14) 0.00255(16) N1_1 0.0172(7) 0.0173(7) 0.0176(6) 0.0063(5) 0.0035(5) 0.0054(6) N2_1 0.0157(7) 0.0241(8) 0.0179(6) 0.0063(5) 0.0017(5) 0.0090(6) C1_1 0.0256(9) 0.0189(8) 0.0184(7) 0.0078(6) 0.0029(6) 0.0055(7) C2_1 0.0303(10) 0.0185(8) 0.0244(8) 0.0077(7) 0.0062(7) 0.0115(8) C3_1 0.0248(9) 0.0269(9) 0.0200(8) 0.0092(7) 0.0046(6) 0.0142(8) C4_1 0.0304(11) 0.0188(9) 0.0318(10) 0.0101(7) 0.0047(8) 0.0026(8) C5_1 0.0309(11) 0.0369(12) 0.0387(11) 0.0122(9) 0.0072(9) 0.0229(10) C6_1 0.0204(9) 0.0164(8) 0.0218(8) 0.0058(6) 0.0077(6) 0.0024(7) C7_1 0.0198(9) 0.0163(8) 0.0301(9) 0.0086(7) 0.0082(7) 0.0053(7) C8_1 0.0237(10) 0.0264(10) 0.0429(12) 0.0151(9) 0.0148(8) 0.0096(8) C9_1 0.0371(13) 0.0264(10) 0.0450(13) 0.0122(9) 0.0267(10) 0.0111(9) C10_1 0.0405(13) 0.0293(11) 0.0284(10) 0.0054(8) 0.0183(9) 0.0027(10) C11_1 0.0281(10) 0.0260(10) 0.0223(9) 0.0050(7) 0.0080(7) -0.0016(8) C12_1 0.0161(8) 0.0233(9) 0.0289(9) 0.0074(7) 0.0012(7) 0.0033(7) C13_1 0.0269(11) 0.0279(10) 0.0351(11) 0.0127(8) -0.0028(8) 0.0039(8) C14_1 0.0216(10) 0.0266(11) 0.0470(13) 0.0066(9) -0.0013(9) -0.0004(8) C15_1 0.0315(12) 0.0693(18) 0.0177(9) 0.0081(10) 0.0042(8) -0.0037(12) C16_1 0.084(3) 0.082(2) 0.0247(12) 0.0057(13) -0.0102(14) -0.023(2) C17_1 0.0513(18) 0.084(2) 0.0405(15) 0.0129(15) -0.0043(12) 0.0320(17) C18_1 0.0156(8) 0.0270(10) 0.0244(8) 0.0023(7) -0.0020(6) 0.0103(7) C19_1 0.0177(9) 0.0175(8) 0.0315(9) 0.0073(7) -0.0015(7) 0.0053(7) C20_1 0.0222(10) 0.0262(10) 0.0520(13) 0.0166(10) -0.0055(9) 0.0001(8) C21_1 0.0249(11) 0.0275(11) 0.0605(16) 0.0043(10) -0.0157(11) 0.0016(9) C22_1 0.0248(11) 0.0516(16) 0.0432(13) -0.0131(11) -0.0153(10) 0.0141(11) C23_1 0.0196(10) 0.0640(17) 0.0263(10) -0.0051(10) -0.0048(8) 0.0147(11) C24_1 0.0170(8) 0.0229(9) 0.0271(9) 0.0113(7) 0.0033(7) 0.0026(7) C25_1 0.0232(10) 0.0327(11) 0.0372(11) 0.0114(9) 0.0095(8) 0.0062(9) C26_1 0.0244(10) 0.0340(11) 0.0402(11) 0.0220(9) 0.0038(8) 0.0072(9) C27_1 0.0226(13) 0.206(5) 0.0200(12) 0.0007(19) -0.0018(9) -0.003(2) C30_1 0.0174(8) 0.0124(7) 0.0246(8) 0.0026(6) -0.0031(6) 0.0021(6) C29_1 0.075(3) 0.291(8) 0.0273(15) -0.029(3) -0.0129(16) 0.107(4) C28_1 0.122(4) 0.151(5) 0.0398(19) 0.036(2) 0.001(2) -0.051(4) C31_1 0.0187(9) 0.0146(8) 0.0287(9) 0.0018(6) 0.0002(7) 0.0011(7) C32_1 0.0191(9) 0.0239(10) 0.0431(12) 0.0043(8) 0.0006(8) 0.0065(8) C33_1 0.0245(10) 0.0292(11) 0.0449(12) 0.0099(9) -0.0078(9) 0.0098(9) C34_1 0.0298(11) 0.0252(10) 0.0324(10) 0.0095(8) -0.0072(8) 0.0081(8) C35_1 0.0219(9) 0.0147(8) 0.0246(8) 0.0050(6) -0.0040(7) 0.0019(7) C36_1 0.0239(10) 0.0216(9) 0.0276(9) 0.0020(7) 0.0047(7) 0.0026(8) C37_1 0.0303(12) 0.0344(12) 0.0428(13) 0.0096(10) 0.0140(9) 0.0083(10) C38_1 0.0424(14) 0.0375(13) 0.0288(11) -0.0056(9) 0.0026(9) -0.0046(11) C39_1 0.0251(9) 0.0205(9) 0.0210(8) 0.0077(6) -0.0015(7) 0.0045(7) C40_1 0.0337(12) 0.0256(10) 0.0354(11) 0.0126(8) 0.0051(9) 0.0026(9) C41_1 0.0429(13) 0.0331(11) 0.0220(9) 0.0074(8) -0.0049(8) 0.0100(10) Sb1_2 0.05728(10) 0.01580(6) 0.01612(5) 0.00493(4) -0.00107(5) 0.00089(6) Ga1_2 0.01565(9) 0.01590(9) 0.01587(8) 0.00481(6) 0.00176(6) 0.00319(7) Cl1_2 0.0293(2) 0.0250(2) 0.0340(2) 0.01600(19) 0.00397(19) 0.00863(19) N1_2 0.0169(7) 0.0182(7) 0.0176(6) 0.0049(5) 0.0029(5) 0.0028(6) N2_2 0.0158(7) 0.0181(7) 0.0202(7) 0.0042(5) 0.0024(5) 0.0017(6) C1_2 0.0243(9) 0.0199(8) 0.0187(8) 0.0032(6) 0.0027(6) 0.0059(7) C2_2 0.0251(10) 0.0182(8) 0.0220(8) 0.0002(6) 0.0002(7) 0.0000(7) C3_2 0.0201(9) 0.0184(8) 0.0244(8) 0.0044(6) 0.0007(7) -0.0015(7) C4_2 0.0326(11) 0.0339(11) 0.0191(8) -0.0008(7) 0.0068(7) 0.0007(9) C5_2 0.0236(10) 0.0329(12) 0.0353(11) -0.0001(9) 0.0007(8) -0.0067(9) C6_2 0.0176(8) 0.0224(9) 0.0160(7) 0.0052(6) 0.0028(6) 0.0012(7) C7_2 0.0228(9) 0.0225(9) 0.0186(8) 0.0063(6) -0.0002(6) -0.0008(7) C8_2 0.0310(11) 0.0255(10) 0.0315(10) 0.0091(8) 0.0054(8) -0.0047(9) C9_2 0.0253(11) 0.0339(12) 0.0376(12) 0.0044(9) 0.0087(9) -0.0065(9) C10_2 0.0207(10) 0.0347(11) 0.0299(10) 0.0013(8) 0.0062(7) 0.0021(8) C11_2 0.0203(9) 0.0270(10) 0.0214(8) 0.0033(7) 0.0054(6) 0.0046(7) C12_2 0.0266(10) 0.0235(9) 0.0292(9) 0.0130(7) -0.0026(7) 0.0022(8) C13_2 0.0435(14) 0.0408(14) 0.0389(12) 0.0148(10) -0.0150(10) 0.0057(11) C14_2 0.0382(13) 0.0245(11) 0.0470(13) 0.0137(9) -0.0013(10) 0.0063(9) C15_2 0.0229(10) 0.0334(12) 0.0490(13) 0.0167(10) 0.0124(9) 0.0130(9) C16_2 0.0319(13) 0.0335(13) 0.084(2) 0.0100(13) 0.0247(13) 0.0151(11) C17_2 0.0359(14) 0.076(2) 0.0626(18) 0.0409(17) 0.0065(12) 0.0241(14) C18_2 0.0163(8) 0.0235(9) 0.0230(8) 0.0031(7) 0.0033(6) 0.0012(7) C19_2 0.0179(9) 0.0310(10) 0.0289(9) 0.0059(8) 0.0003(7) 0.0069(8) C20_2 0.0240(11) 0.0454(14) 0.0413(12) 0.0094(10) 0.0048(9) 0.0174(10) C21_2 0.0277(12) 0.0596(17) 0.0446(14) 0.0110(12) 0.0158(10) 0.0185(12) C22_2 0.0291(12) 0.0468(14) 0.0384(12) 0.0112(10) 0.0162(9) 0.0073(10) C23_2 0.0227(10) 0.0279(10) 0.0290(10) 0.0061(8) 0.0083(7) 0.0009(8) C24_2 0.0282(11) 0.0315(11) 0.0354(11) 0.0123(9) 0.0031(8) 0.0135(9) C25_2 0.081(2) 0.0543(19) 0.0441(16) 0.0207(14) -0.0268(15) -0.0139(17) C26_2 0.0412(14) 0.0344(13) 0.0483(14) 0.0123(11) -0.0039(11) 0.0087(11) C27_2 0.0370(12) 0.0265(10) 0.0339(11) 0.0123(8) 0.0178(9) 0.0035(9) C28_2 0.064(2) 0.0320(13) 0.0675(19) 0.0144(13) 0.0372(16) -0.0050(13) C29_2 0.0624(18) 0.0432(14) 0.0332(12) 0.0178(10) 0.0108(11) 0.0215(13) C30_2 0.0281(10) 0.0190(8) 0.0190(8) 0.0065(6) -0.0036(7) -0.0039(7) C31_2 0.0330(11) 0.0215(9) 0.0262(9) 0.0111(7) -0.0106(8) -0.0061(8) C32_2 0.0453(14) 0.0399(13) 0.0325(11) 0.0231(10) -0.0165(10) -0.0140(11) C33_2 0.0526(16) 0.0560(16) 0.0241(10) 0.0222(10) -0.0103(10) -0.0251(13) C34_2 0.0443(14) 0.0409(13) 0.0220(9) 0.0068(9) 0.0053(9) -0.0169(11) C35_2 0.0327(11) 0.0228(9) 0.0209(8) 0.0040(7) 0.0020(7) -0.0089(8) C36_2 0.0318(11) 0.0230(10) 0.0356(11) 0.0084(8) -0.0134(9) 0.0045(8) C37_2 0.0242(11) 0.0372(13) 0.0505(14) 0.0068(11) -0.0079(10) 0.0051(10) C38_2 0.072(2) 0.0308(13) 0.0501(15) 0.0072(11) -0.0271(14) 0.0198(13) C39_2 0.0335(12) 0.0272(10) 0.0289(10) 0.0026(8) 0.0104(8) 0.0031(9) C40_2 0.0540(17) 0.0272(12) 0.0546(16) 0.0070(11) 0.0104(13) 0.0057(11) C41_2 0.0409(15) 0.0479(15) 0.0475(15) 0.0087(12) 0.0216(11) 0.0079(12) 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' Sb Sb -0.5866 1.5461 '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 C30_1 Sb1_1 Ga1_1 100.86(5) . . ? N1_1 Ga1_1 N2_1 96.34(7) . . ? N1_1 Ga1_1 Cl1_1 101.76(5) . . ? N2_1 Ga1_1 Cl1_1 103.56(5) . . ? N1_1 Ga1_1 Sb1_1 119.58(4) . . ? N2_1 Ga1_1 Sb1_1 112.20(5) . . ? Cl1_1 Ga1_1 Sb1_1 119.878(15) . . ? C1_1 N1_1 C6_1 120.62(16) . . ? C1_1 N1_1 Ga1_1 117.51(12) . . ? C6_1 N1_1 Ga1_1 121.65(12) . . ? C3_1 N2_1 C18_1 121.16(15) . . ? C3_1 N2_1 Ga1_1 117.81(13) . . ? C18_1 N2_1 Ga1_1 120.80(12) . . ? N1_1 C1_1 C2_1 123.05(18) . . ? N1_1 C1_1 C4_1 119.40(17) . . ? C2_1 C1_1 C4_1 117.55(17) . . ? C3_1 C2_1 C1_1 128.24(18) . . ? N2_1 C3_1 C2_1 123.60(17) . . ? N2_1 C3_1 C5_1 119.32(19) . . ? C2_1 C3_1 C5_1 117.08(18) . . ? C7_1 C6_1 C11_1 121.41(17) . . ? C7_1 C6_1 N1_1 120.74(16) . . ? C11_1 C6_1 N1_1 117.83(17) . . ? C6_1 C7_1 C8_1 117.96(19) . . ? C6_1 C7_1 C12_1 123.10(16) . . ? C8_1 C7_1 C12_1 118.94(19) . . ? C9_1 C8_1 C7_1 121.0(2) . . ? C10_1 C9_1 C8_1 120.47(19) . . ? C9_1 C10_1 C11_1 120.8(2) . . ? C10_1 C11_1 C6_1 118.4(2) . . ? C10_1 C11_1 C15_1 120.30(19) . . ? C6_1 C11_1 C15_1 121.33(18) . . ? C7_1 C12_1 C14_1 111.84(17) . . ? C7_1 C12_1 C13_1 110.89(17) . . ? C14_1 C12_1 C13_1 109.92(17) . . ? C11_1 C15_1 C17_1 112.4(2) . . ? C11_1 C15_1 C16_1 112.4(3) . . ? C17_1 C15_1 C16_1 110.0(2) . . ? C19_1 C18_1 C23_1 120.3(2) . . ? C19_1 C18_1 N2_1 120.11(16) . . ? C23_1 C18_1 N2_1 119.50(19) . . ? C20_1 C19_1 C18_1 118.41(19) . . ? C20_1 C19_1 C24_1 118.69(19) . . ? C18_1 C19_1 C24_1 122.90(17) . . ? C21_1 C20_1 C19_1 121.6(2) . . ? C22_1 C21_1 C20_1 119.5(2) . . ? C21_1 C22_1 C23_1 121.5(2) . . ? C22_1 C23_1 C18_1 118.6(2) . . ? C22_1 C23_1 C27_1 119.3(2) . . ? C18_1 C23_1 C27_1 122.1(2) . . ? C19_1 C24_1 C26_1 110.87(17) . . ? C19_1 C24_1 C25_1 111.54(17) . . ? C26_1 C24_1 C25_1 109.98(17) . . ? C23_1 C27_1 C28_1 111.5(3) . . ? C23_1 C27_1 C29_1 110.8(4) . . ? C28_1 C27_1 C29_1 109.9(3) . . ? C35_1 C30_1 C31_1 120.39(17) . . ? C35_1 C30_1 Sb1_1 118.58(13) . . ? C31_1 C30_1 Sb1_1 120.85(14) . . ? C32_1 C31_1 C30_1 118.28(19) . . ? C32_1 C31_1 C36_1 119.70(18) . . ? C30_1 C31_1 C36_1 122.00(17) . . ? C33_1 C32_1 C31_1 121.5(2) . . ? C34_1 C33_1 C32_1 119.79(19) . . ? C33_1 C34_1 C35_1 121.1(2) . . ? C34_1 C35_1 C30_1 118.93(18) . . ? C34_1 C35_1 C39_1 118.84(18) . . ? C30_1 C35_1 C39_1 122.20(16) . . ? C31_1 C36_1 C37_1 114.29(19) . . ? C31_1 C36_1 C38_1 111.00(18) . . ? C37_1 C36_1 C38_1 109.07(18) . . ? C35_1 C39_1 C41_1 113.89(17) . . ? C35_1 C39_1 C40_1 110.24(16) . . ? C41_1 C39_1 C40_1 110.08(17) . . ? C30_2 Sb1_2 Ga1_2 102.16(5) . . ? N2_2 Ga1_2 N1_2 96.02(6) . . ? N2_2 Ga1_2 Cl1_2 103.91(5) . . ? N1_2 Ga1_2 Cl1_2 102.57(5) . . ? N2_2 Ga1_2 Sb1_2 115.89(5) . . ? N1_2 Ga1_2 Sb1_2 113.52(5) . . ? Cl1_2 Ga1_2 Sb1_2 121.268(17) . . ? C1_2 N1_2 C6_2 119.58(15) . . ? C1_2 N1_2 Ga1_2 118.38(13) . . ? C6_2 N1_2 Ga1_2 121.71(11) . . ? C3_2 N2_2 C18_2 120.00(16) . . ? C3_2 N2_2 Ga1_2 118.37(13) . . ? C18_2 N2_2 Ga1_2 121.54(12) . . ? N1_2 C1_2 C2_2 123.86(17) . . ? N1_2 C1_2 C4_2 119.35(18) . . ? C2_2 C1_2 C4_2 116.79(17) . . ? C1_2 C2_2 C3_2 128.05(17) . . ? N2_2 C3_2 C2_2 123.59(18) . . ? N2_2 C3_2 C5_2 119.57(17) . . ? C2_2 C3_2 C5_2 116.84(17) . . ? C7_2 C6_2 C11_2 121.12(18) . . ? C7_2 C6_2 N1_2 118.48(16) . . ? C11_2 C6_2 N1_2 120.39(17) . . ? C8_2 C7_2 C6_2 118.02(19) . . ? C8_2 C7_2 C12_2 120.09(18) . . ? C6_2 C7_2 C12_2 121.89(17) . . ? C9_2 C8_2 C7_2 121.3(2) . . ? C10_2 C9_2 C8_2 119.8(2) . . ? C9_2 C10_2 C11_2 121.6(2) . . ? C10_2 C11_2 C6_2 118.01(19) . . ? C10_2 C11_2 C15_2 118.55(19) . . ? C6_2 C11_2 C15_2 123.42(18) . . ? C7_2 C12_2 C14_2 112.90(18) . . ? C7_2 C12_2 C13_2 111.70(19) . . ? C14_2 C12_2 C13_2 110.48(18) . . ? C11_2 C15_2 C17_2 110.0(2) . . ? C11_2 C15_2 C16_2 112.3(2) . . ? C17_2 C15_2 C16_2 110.0(2) . . ? C19_2 C18_2 C23_2 121.34(18) . . ? C19_2 C18_2 N2_2 118.63(17) . . ? C23_2 C18_2 N2_2 120.02(18) . . ? C20_2 C19_2 C18_2 118.3(2) . . ? C20_2 C19_2 C24_2 119.4(2) . . ? C18_2 C19_2 C24_2 122.35(17) . . ? C21_2 C20_2 C19_2 121.1(2) . . ? C22_2 C21_2 C20_2 119.8(2) . . ? C21_2 C22_2 C23_2 121.8(2) . . ? C22_2 C23_2 C18_2 117.7(2) . . ? C22_2 C23_2 C27_2 119.5(2) . . ? C18_2 C23_2 C27_2 122.85(17) . . ? C19_2 C24_2 C26_2 112.8(2) . . ? C19_2 C24_2 C25_2 111.1(2) . . ? C26_2 C24_2 C25_2 109.2(2) . . ? C23_2 C27_2 C28_2 111.9(2) . . ? C23_2 C27_2 C29_2 110.33(19) . . ? C28_2 C27_2 C29_2 110.8(2) . . ? C31_2 C30_2 C35_2 120.60(18) . . ? C31_2 C30_2 Sb1_2 120.32(15) . . ? C35_2 C30_2 Sb1_2 118.70(15) . . ? C32_2 C31_2 C30_2 118.7(2) . . ? C32_2 C31_2 C36_2 119.0(2) . . ? C30_2 C31_2 C36_2 122.22(18) . . ? C33_2 C32_2 C31_2 121.0(2) . . ? C32_2 C33_2 C34_2 120.2(2) . . ? C33_2 C34_2 C35_2 121.4(2) . . ? C34_2 C35_2 C30_2 118.0(2) . . ? C34_2 C35_2 C39_2 119.2(2) . . ? C30_2 C35_2 C39_2 122.81(18) . . ? C31_2 C36_2 C38_2 114.1(2) . . ? C31_2 C36_2 C37_2 110.46(18) . . ? C38_2 C36_2 C37_2 110.1(2) . . ? C35_2 C39_2 C40_2 111.0(2) . . ? C35_2 C39_2 C41_2 113.5(2) . . ? C40_2 C39_2 C41_2 109.6(2) . . ? 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 Sb1_1 C30_1 2.1804(18) . ? Sb1_1 Ga1_1 2.5996(3) . ? Ga1_1 N1_1 1.9379(15) . ? Ga1_1 N2_1 1.9529(15) . ? Ga1_1 Cl1_1 2.2194(5) . ? N1_1 C1_1 1.335(2) . ? N1_1 C6_1 1.444(2) . ? N2_1 C3_1 1.332(3) . ? N2_1 C18_1 1.445(3) . ? C1_1 C2_1 1.406(3) . ? C1_1 C4_1 1.505(3) . ? C2_1 C3_1 1.399(3) . ? C3_1 C5_1 1.509(3) . ? C6_1 C7_1 1.401(3) . ? C6_1 C11_1 1.408(3) . ? C7_1 C8_1 1.401(3) . ? C7_1 C12_1 1.515(3) . ? C8_1 C9_1 1.382(3) . ? C9_1 C10_1 1.376(4) . ? C10_1 C11_1 1.396(3) . ? C11_1 C15_1 1.514(3) . ? C12_1 C14_1 1.531(3) . ? C12_1 C13_1 1.534(3) . ? C15_1 C17_1 1.520(5) . ? C15_1 C16_1 1.524(4) . ? C18_1 C19_1 1.405(3) . ? C18_1 C23_1 1.408(3) . ? C19_1 C20_1 1.394(3) . ? C19_1 C24_1 1.512(3) . ? C20_1 C21_1 1.379(4) . ? C21_1 C22_1 1.372(4) . ? C22_1 C23_1 1.394(4) . ? C23_1 C27_1 1.518(4) . ? C24_1 C26_1 1.532(3) . ? C24_1 C25_1 1.535(3) . ? C27_1 C28_1 1.518(7) . ? C27_1 C29_1 1.533(6) . ? C30_1 C35_1 1.411(3) . ? C30_1 C31_1 1.415(3) . ? C31_1 C32_1 1.398(3) . ? C31_1 C36_1 1.520(3) . ? C32_1 C33_1 1.385(3) . ? C33_1 C34_1 1.382(3) . ? C34_1 C35_1 1.396(3) . ? C35_1 C39_1 1.520(3) . ? C36_1 C37_1 1.528(3) . ? C36_1 C38_1 1.529(3) . ? C39_1 C41_1 1.529(3) . ? C39_1 C40_1 1.531(3) . ? Sb1_2 C30_2 2.1748(18) . ? Sb1_2 Ga1_2 2.5973(3) . ? Ga1_2 N2_2 1.9485(16) . ? Ga1_2 N1_2 1.9571(15) . ? Ga1_2 Cl1_2 2.2250(5) . ? N1_2 C1_2 1.336(2) . ? N1_2 C6_2 1.447(2) . ? N2_2 C3_2 1.336(2) . ? N2_2 C18_2 1.449(2) . ? C1_2 C2_2 1.398(3) . ? C1_2 C4_2 1.509(3) . ? C2_2 C3_2 1.403(3) . ? C3_2 C5_2 1.510(3) . ? C6_2 C7_2 1.406(3) . ? C6_2 C11_2 1.407(3) . ? C7_2 C8_2 1.398(3) . ? C7_2 C12_2 1.517(3) . ? C8_2 C9_2 1.381(3) . ? C9_2 C10_2 1.373(3) . ? C10_2 C11_2 1.396(3) . ? C11_2 C15_2 1.510(3) . ? C12_2 C14_2 1.525(3) . ? C12_2 C13_2 1.532(3) . ? C15_2 C17_2 1.526(4) . ? C15_2 C16_2 1.539(3) . ? C18_2 C19_2 1.405(3) . ? C18_2 C23_2 1.406(3) . ? C19_2 C20_2 1.395(3) . ? C19_2 C24_2 1.519(3) . ? C20_2 C21_2 1.383(4) . ? C21_2 C22_2 1.373(4) . ? C22_2 C23_2 1.399(3) . ? C23_2 C27_2 1.517(3) . ? C24_2 C26_2 1.524(3) . ? C24_2 C25_2 1.529(4) . ? C27_2 C28_2 1.532(3) . ? C27_2 C29_2 1.535(4) . ? C30_2 C31_2 1.410(3) . ? C30_2 C35_2 1.411(3) . ? C31_2 C32_2 1.399(3) . ? C31_2 C36_2 1.519(3) . ? C32_2 C33_2 1.372(4) . ? C33_2 C34_2 1.381(4) . ? C34_2 C35_2 1.400(3) . ? C35_2 C39_2 1.518(3) . ? C36_2 C38_2 1.530(3) . ? C36_2 C37_2 1.532(3) . ? C39_2 C40_2 1.528(3) . ? C39_2 C41_2 1.535(3) . ?