#------------------------------------------------------------------------------ #$Date: 2019-11-08 01:10:36 +0200 (Fri, 08 Nov 2019) $ #$Revision: 224434 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/00/7700011.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_7700011 loop_ _publ_author_name 'Koner, Abhishek' 'Gabidullin, Bulat M.' 'Kelemen, Zsolt' 'Nyul\'aszi, L\'aszl\'o' 'Nikonov, Georgii I.' 'Streubel, Rainer' _publ_section_title ; 7-Metalla-1,4-diphosphanorbornadienes: cycloaddition of monovalent group 13 NacNac complexes to a stable 1,4-diphosphinine. ; _journal_issue 23 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 8248 _journal_page_last 8253 _journal_paper_doi 10.1039/c9dt01425j _journal_volume 48 _journal_year 2019 _chemical_formula_sum 'C51 H77 Ga N6 P2 S2' _chemical_formula_weight 969.96 _chemical_properties_physical Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2019-02-28 deposited with the CCDC. 2019-04-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 23.684(3) _cell_length_b 12.5765(17) _cell_length_c 17.783(3) _cell_measurement_reflns_used 9893 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 23.53 _cell_measurement_theta_min 2.63 _cell_volume 5296.9(13) _computing_cell_refinement 'APEX II (Bruker, 2009)' _computing_data_collection 'APEX II (Bruker, 2009)' _computing_data_reduction 'SAINT (Bruker)' _computing_molecular_graphics 'Mercury (Macrae et al., 2008)' _computing_publication_material 'CIFTAB (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 200(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.959 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0353 _diffrn_reflns_av_unetI/netI 0.0596 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.959 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 54651 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.929 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.276 _diffrn_reflns_theta_min 1.720 _exptl_absorpt_coefficient_mu 0.697 _exptl_absorpt_correction_T_max 0.7462 _exptl_absorpt_correction_T_min 0.6904 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS, Bruker (2003)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.216 _exptl_crystal_description block _exptl_crystal_F_000 2072 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ether' _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.340 _exptl_crystal_size_min 0.210 _refine_diff_density_max 0.736 _refine_diff_density_min -0.238 _refine_diff_density_rms 0.050 _refine_ls_abs_structure_details ; Flack x determined using 4645 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.005(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 601 _refine_ls_number_reflns 16035 _refine_ls_number_restraints 102 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.0655 _refine_ls_R_factor_gt 0.0432 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.1665P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0981 _refine_ls_wR_factor_ref 0.1077 _reflns_Friedel_coverage 0.882 _reflns_Friedel_fraction_full 0.986 _reflns_Friedel_fraction_max 0.896 _reflns_number_gt 12026 _reflns_number_total 16035 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt01425j2.cif _cod_data_source_block shelx_CCDC1 _cod_depositor_comments 'Adding full bibliography for 7700010--7700011.cif.' _cod_database_code 7700011 _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 0.792 _shelx_estimated_absorpt_t_max 0.867 _shelx_res_file ; TITL gn235re in Pna2(1) shelx.res created by SHELXL-2018/3 at 19:41:54 on 17-May-2018 CELL 0.71073 23.6840 12.5765 17.7832 90.000 90.000 90.000 ZERR 4.00 0.0034 0.0017 0.0025 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, Z SYMM 1/2 - X, 1/2 + Y, 1/2 + Z SFAC C H P GA N S UNIT 204 308 8 4 24 8 MERG 2 OMIT -3.00 180.00 DFIX 1.52 0.02 C36 C37 C37 C38 C38 C39 C36 C37A C37A C38A C38A C39A DFIX 1.52 0.02 C44 C45 C45 C46 C46 C47 C44 C45A C45A C46A C46A C47 RIGU N3 C36 C37 C38 C39 RIGU N3 C36 C37A C38A C39A RIGU N5 C44 C45 C46 C47 RIGU N5 C44 C45A C46A C47 EADP C37 C37A HTAB C36 S1 HTAB C45A S2 HTAB C49 S2 FMAP 2 PLAN 3 SIZE 0.210 0.340 0.350 ACTA HTAB 2.00000 BOND $H CONF L.S. 10 TEMP -73.15 WGHT 0.050000 0.166500 FVAR 0.28139 0.72065 0.58633 GA1 4 0.564252 0.565243 0.531248 11.00000 0.03559 0.03124 = 0.03739 -0.00329 0.00017 0.00043 P1 3 0.631465 0.492698 0.623268 11.00000 0.04279 0.03849 = 0.02992 -0.00234 0.00312 -0.00278 P2 3 0.645309 0.589553 0.449819 11.00000 0.04329 0.03789 = 0.03074 -0.00076 0.00005 -0.00211 S1 6 0.778843 0.843784 0.639553 11.00000 0.07990 0.06473 = 0.06496 -0.01652 -0.00215 -0.03550 S2 6 0.720098 0.164625 0.441988 11.00000 0.07683 0.03875 = 0.06782 -0.00781 0.01851 0.00517 N1 5 0.500691 0.476711 0.499796 11.00000 0.03990 0.03798 = 0.04848 -0.00189 -0.00539 -0.00008 N2 5 0.519347 0.692956 0.547894 11.00000 0.04124 0.03292 = 0.05476 -0.00436 0.00295 0.00105 N4 5 0.715801 0.736631 0.535893 11.00000 0.04579 0.03978 = 0.04412 -0.00351 0.00540 -0.00868 N5 5 0.687436 0.373202 0.430168 11.00000 0.04600 0.03983 = 0.03515 -0.00951 0.00422 0.00097 N6 5 0.678146 0.308851 0.543365 11.00000 0.04584 0.03641 = 0.03993 0.00177 0.00611 0.00014 C1 1 0.431668 0.790454 0.577647 11.00000 0.05697 0.05168 = 0.10042 -0.00978 0.00790 0.01833 AFIX 33 H1A 2 0.391158 0.775299 0.580983 11.00000 -1.50000 H1B 2 0.445390 0.815452 0.626538 11.00000 -1.50000 H1C 2 0.438184 0.845503 0.539621 11.00000 -1.50000 AFIX 0 C2 1 0.463052 0.690001 0.555661 11.00000 0.04679 0.04499 = 0.05711 -0.00004 0.00284 0.00758 C3 1 0.430882 0.600013 0.545126 11.00000 0.03700 0.05253 = 0.06538 -0.00141 0.00122 0.00257 AFIX 43 H3A 2 0.392711 0.604866 0.561180 11.00000 -1.20000 AFIX 0 C4 1 0.446818 0.502657 0.514039 11.00000 0.03922 0.04639 = 0.06159 0.00335 -0.00220 -0.00192 C5 1 0.399538 0.426577 0.492912 11.00000 0.04277 0.05754 = 0.10155 -0.00700 -0.01139 -0.00858 AFIX 33 H5A 2 0.363129 0.457654 0.507145 11.00000 -1.50000 H5B 2 0.400208 0.414028 0.438531 11.00000 -1.50000 H5C 2 0.404794 0.358998 0.519441 11.00000 -1.50000 AFIX 0 C6 1 0.515333 0.376824 0.463419 11.00000 0.04228 0.03778 = 0.05373 -0.00379 -0.01220 -0.00283 C7 1 0.532066 0.378542 0.387768 11.00000 0.05169 0.04803 = 0.04952 -0.00834 -0.01414 -0.00536 C8 1 0.553570 0.284622 0.357180 11.00000 0.07808 0.06103 = 0.05499 -0.01996 -0.00924 -0.00257 AFIX 43 H8A 2 0.565494 0.283492 0.306181 11.00000 -1.20000 AFIX 0 C9 1 0.557741 0.193473 0.399970 11.00000 0.09237 0.05370 = 0.07130 -0.01755 -0.01813 0.01787 AFIX 43 H9A 2 0.574178 0.131303 0.378960 11.00000 -1.20000 AFIX 0 C10 1 0.538446 0.191956 0.472189 11.00000 0.07718 0.04116 = 0.07079 -0.00346 -0.01560 0.00448 AFIX 43 H10A 2 0.540186 0.127502 0.499950 11.00000 -1.20000 AFIX 0 C11 1 0.516346 0.282040 0.506186 11.00000 0.05025 0.03821 = 0.06305 -0.00058 -0.01057 -0.00116 C12 1 0.493828 0.273922 0.586103 11.00000 0.05820 0.04861 = 0.06755 0.00733 -0.00162 -0.00750 AFIX 13 H12A 2 0.477148 0.344359 0.599785 11.00000 -1.20000 AFIX 0 C13 1 0.446933 0.190290 0.591518 11.00000 0.07675 0.07249 = 0.10636 0.01480 -0.00454 -0.02936 AFIX 33 H13A 2 0.417258 0.206713 0.554911 11.00000 -1.50000 H13B 2 0.462638 0.119817 0.580775 11.00000 -1.50000 H13C 2 0.430917 0.190866 0.642329 11.00000 -1.50000 AFIX 0 C14 1 0.539625 0.249118 0.642285 11.00000 0.07698 0.06008 = 0.06840 0.01179 -0.00533 -0.01055 AFIX 33 H14A 2 0.523199 0.244672 0.692767 11.00000 -1.50000 H14B 2 0.557288 0.181036 0.629427 11.00000 -1.50000 H14C 2 0.568165 0.305519 0.641188 11.00000 -1.50000 AFIX 0 C15 1 0.525993 0.477026 0.338573 11.00000 0.08236 0.05141 = 0.04942 -0.00431 -0.01751 -0.00898 AFIX 13 H15A 2 0.540551 0.538545 0.368462 11.00000 -1.20000 AFIX 0 C16 1 0.466194 0.501855 0.318668 11.00000 0.08859 0.09248 = 0.10321 0.03172 -0.00975 0.02230 AFIX 33 H16A 2 0.443350 0.504499 0.364579 11.00000 -1.50000 H16B 2 0.464522 0.570851 0.293154 11.00000 -1.50000 H16C 2 0.451456 0.446512 0.285206 11.00000 -1.50000 AFIX 0 C17 1 0.559606 0.473734 0.266328 11.00000 0.09025 0.13345 = 0.07649 0.04022 -0.00030 0.01176 AFIX 33 H17A 2 0.599165 0.457535 0.277726 11.00000 -1.50000 H17B 2 0.544186 0.418597 0.233242 11.00000 -1.50000 H17C 2 0.557252 0.542936 0.241191 11.00000 -1.50000 AFIX 0 C18 1 0.550210 0.793094 0.544413 11.00000 0.04715 0.02690 = 0.05798 0.00147 0.00809 0.00397 C19 1 0.569802 0.841289 0.610498 11.00000 0.05427 0.03174 = 0.06515 -0.00945 0.01555 -0.00448 C20 1 0.607777 0.925412 0.601846 11.00000 0.07013 0.03978 = 0.08453 -0.02218 0.02277 -0.01431 AFIX 43 H20A 2 0.622961 0.958356 0.645458 11.00000 -1.20000 AFIX 0 C21 1 0.623740 0.961735 0.532810 11.00000 0.08174 0.03385 = 0.10585 -0.00441 0.03559 -0.00800 AFIX 43 H21A 2 0.651159 1.016614 0.529061 11.00000 -1.20000 AFIX 0 C22 1 0.600383 0.919409 0.468364 11.00000 0.08586 0.03455 = 0.08087 0.01444 0.03137 0.01099 AFIX 43 H22A 2 0.609569 0.949165 0.420811 11.00000 -1.20000 AFIX 0 C23 1 0.563105 0.832629 0.472448 11.00000 0.05918 0.03533 = 0.06110 0.00797 0.00596 0.01393 C24 1 0.535879 0.792736 0.401794 11.00000 0.08883 0.06382 = 0.05790 0.01131 -0.00377 0.02200 AFIX 13 H24A 2 0.523478 0.717960 0.411428 11.00000 -1.20000 AFIX 0 C25 1 0.482828 0.858114 0.384914 11.00000 0.10563 0.13928 = 0.08752 0.00534 -0.01999 0.04653 AFIX 33 H25A 2 0.465161 0.831784 0.338692 11.00000 -1.50000 H25B 2 0.456174 0.851403 0.426798 11.00000 -1.50000 H25C 2 0.493199 0.932994 0.378451 11.00000 -1.50000 AFIX 0 C26 1 0.573893 0.790966 0.332081 11.00000 0.12173 0.10399 = 0.04986 0.01647 0.00251 0.02894 AFIX 33 H26A 2 0.552475 0.763853 0.289005 11.00000 -1.50000 H26B 2 0.587077 0.863211 0.321211 11.00000 -1.50000 H26C 2 0.606439 0.744704 0.341443 11.00000 -1.50000 AFIX 0 C27 1 0.549478 0.812303 0.688865 11.00000 0.06651 0.04494 = 0.05486 -0.01305 0.01235 -0.00758 AFIX 13 H27A 2 0.519395 0.757023 0.683525 11.00000 -1.20000 AFIX 0 C28 1 0.595547 0.766656 0.737661 11.00000 0.09854 0.07094 = 0.05841 -0.00856 0.00427 -0.00154 AFIX 33 H28A 2 0.580138 0.749468 0.787340 11.00000 -1.50000 H28B 2 0.610474 0.701924 0.714295 11.00000 -1.50000 H28C 2 0.625976 0.818906 0.743067 11.00000 -1.50000 AFIX 0 C29 1 0.522922 0.909852 0.726661 11.00000 0.09378 0.06327 = 0.07678 -0.02323 0.02888 -0.00044 AFIX 33 H29A 2 0.493097 0.938588 0.694317 11.00000 -1.50000 H29B 2 0.506736 0.889090 0.775207 11.00000 -1.50000 H29C 2 0.551964 0.964206 0.734610 11.00000 -1.50000 AFIX 0 C30 1 0.676610 0.606992 0.601418 11.00000 0.04286 0.04121 = 0.03112 -0.00649 0.00045 -0.00711 C31 1 0.680123 0.648736 0.531150 11.00000 0.04146 0.03619 = 0.03839 -0.00162 0.00074 -0.00627 C32 1 0.665027 0.452510 0.474939 11.00000 0.04102 0.03843 = 0.03123 -0.00431 -0.00087 0.00255 C33 1 0.659285 0.413389 0.545368 11.00000 0.04178 0.03477 = 0.03230 -0.00123 0.00206 0.00183 C34 1 0.695290 0.282876 0.472062 11.00000 0.04510 0.03876 = 0.04330 -0.00465 0.00372 0.00036 C35 1 0.734977 0.747994 0.607779 11.00000 0.05356 0.04764 = 0.04363 -0.01081 0.00118 -0.01068 SAME N3 C36 C37A C38A C39A N3 5 0.710875 0.667511 0.648356 11.00000 0.05348 0.04790 = 0.03587 -0.00968 0.00130 -0.01512 C36 1 0.725613 0.640955 0.726172 11.00000 0.07114 0.07136 = 0.03318 -0.01207 -0.00175 -0.02025 PART 1 AFIX 23 H36A 2 0.690479 0.623714 0.753759 31.00000 -1.20000 H36B 2 0.742383 0.704606 0.750130 31.00000 -1.20000 PART 2 AFIX 23 H36C 2 0.690626 0.629341 0.755506 -31.00000 -1.20000 H36D 2 0.746238 0.701262 0.749099 -31.00000 -1.20000 AFIX 0 PART 1 C37 1 0.765966 0.549907 0.734828 31.00000 0.08915 0.15355 = 0.05404 0.01763 -0.01409 0.01260 AFIX 23 H37A 2 0.772208 0.535246 0.788889 31.00000 -1.20000 H37B 2 0.749777 0.485275 0.711481 31.00000 -1.20000 AFIX 0 C38 1 0.819713 0.575912 0.698806 31.00000 0.08037 0.14111 = 0.15088 0.06172 -0.02503 -0.01352 AFIX 23 H38A 2 0.813009 0.593351 0.645258 31.00000 -1.20000 H38B 2 0.836236 0.639353 0.723341 31.00000 -1.20000 AFIX 0 C39 1 0.859462 0.487615 0.703851 31.00000 0.06894 0.17794 = 0.34765 0.10777 0.00363 0.02711 AFIX 33 H39A 2 0.894980 0.507397 0.679282 31.00000 -1.50000 H39B 2 0.866661 0.471043 0.756838 31.00000 -1.50000 H39C 2 0.843453 0.425080 0.678822 31.00000 -1.50000 AFIX 0 PART 2 C37A 1 0.761700 0.542639 0.729782 -31.00000 0.08915 0.15355 = 0.05404 0.01763 -0.01409 0.01260 AFIX 23 H37C 2 0.768343 0.530717 0.784095 -31.00000 -1.20000 H37D 2 0.736593 0.484188 0.713281 -31.00000 -1.20000 AFIX 0 C38A 1 0.815348 0.520574 0.694369 -31.00000 0.15829 0.09625 = 0.06689 0.00573 0.01636 0.06007 AFIX 23 H38C 2 0.829223 0.452994 0.716129 -31.00000 -1.20000 H38D 2 0.841744 0.576783 0.711197 -31.00000 -1.20000 AFIX 0 C39A 1 0.822112 0.511514 0.611092 -31.00000 0.10258 0.09054 = 0.08590 -0.00582 0.01710 0.01289 AFIX 137 H39D 2 0.794994 0.459603 0.591479 -31.00000 -1.50000 H39E 2 0.860582 0.488079 0.599380 -31.00000 -1.50000 H39F 2 0.815199 0.580917 0.587789 -31.00000 -1.50000 AFIX 0 PART 0 C40 1 0.731792 0.805126 0.473680 11.00000 0.05729 0.03887 = 0.05682 0.00434 -0.00059 -0.00771 AFIX 23 H40A 2 0.736721 0.878639 0.492474 11.00000 -1.20000 H40B 2 0.700967 0.805835 0.436083 11.00000 -1.20000 AFIX 0 C41 1 0.785760 0.769391 0.436061 11.00000 0.05714 0.06258 = 0.04989 0.00931 0.00393 -0.01101 AFIX 23 H41A 2 0.781529 0.694798 0.419191 11.00000 -1.20000 H41B 2 0.817062 0.772037 0.472909 11.00000 -1.20000 AFIX 0 C42 1 0.800529 0.839836 0.368073 11.00000 0.09095 0.10419 = 0.05636 0.01637 0.00592 -0.02891 AFIX 23 H42A 2 0.768985 0.837068 0.331598 11.00000 -1.20000 H42B 2 0.804314 0.914365 0.385268 11.00000 -1.20000 AFIX 0 C43 1 0.853010 0.808162 0.329613 11.00000 0.10317 0.19670 = 0.06637 0.01593 0.01986 -0.05740 AFIX 33 H43A 2 0.859930 0.855981 0.287088 11.00000 -1.50000 H43B 2 0.884683 0.812407 0.364947 11.00000 -1.50000 H43C 2 0.849320 0.735034 0.311225 11.00000 -1.50000 AFIX 0 SAME C44 C45A C46A C47 C44 1 0.708278 0.384519 0.352761 11.00000 0.06371 0.05159 = 0.03392 -0.00698 0.00637 0.00393 PART 1 AFIX 23 H44A 2 0.680085 0.423268 0.322129 21.00000 -1.20000 H44B 2 0.713828 0.313315 0.330204 21.00000 -1.20000 PART 2 AFIX 23 H44C 2 0.691119 0.448873 0.330276 -21.00000 -1.20000 H44D 2 0.695394 0.322502 0.323078 -21.00000 -1.20000 AFIX 0 PART 1 C45 1 0.763958 0.445090 0.352575 21.00000 0.06405 0.05372 = 0.04258 0.00254 0.01906 -0.00158 AFIX 23 H45A 2 0.776878 0.452264 0.299874 21.00000 -1.20000 H45B 2 0.756967 0.517621 0.372103 21.00000 -1.20000 AFIX 0 C46 1 0.811074 0.395612 0.398004 21.00000 0.05952 0.08787 = 0.07884 0.01030 0.00695 -0.01585 AFIX 23 H46A 2 0.821188 0.325732 0.376199 21.00000 -1.20000 H46B 2 0.798137 0.383903 0.450290 21.00000 -1.20000 AFIX 0 PART 0 C47 1 0.863127 0.468160 0.398241 11.00000 0.08052 0.13886 = 0.16149 -0.00813 0.01390 -0.03870 PART 1 AFIX 33 H47A 2 0.893242 0.435002 0.427880 21.00000 -1.50000 H47B 2 0.876207 0.478878 0.346511 21.00000 -1.50000 H47C 2 0.853193 0.536956 0.420484 21.00000 -1.50000 PART 2 AFIX 33 H47D 2 0.878116 0.524367 0.430774 -21.00000 -1.50000 H47E 2 0.873896 0.398566 0.418461 -21.00000 -1.50000 H47F 2 0.878626 0.476253 0.347466 -21.00000 -1.50000 AFIX 0 C45A 1 0.771256 0.392827 0.346157 -21.00000 0.07318 0.05086 = 0.04901 -0.00640 0.02512 0.00411 AFIX 23 H45C 2 0.780939 0.408171 0.293098 -21.00000 -1.20000 H45D 2 0.788007 0.323068 0.359104 -21.00000 -1.20000 AFIX 0 C46A 1 0.797767 0.476547 0.395108 -21.00000 0.07937 0.09592 = 0.17240 -0.07975 0.04677 -0.02460 AFIX 23 H46C 2 0.782485 0.469972 0.446716 -21.00000 -1.20000 H46D 2 0.787213 0.547627 0.375750 -21.00000 -1.20000 AFIX 0 PART 0 C48 1 0.686948 0.237968 0.607629 11.00000 0.06185 0.04024 = 0.04422 0.00759 0.00464 0.00523 AFIX 23 H48A 2 0.673569 0.165760 0.594442 11.00000 -1.20000 H48B 2 0.664178 0.263546 0.650668 11.00000 -1.20000 AFIX 0 C49 1 0.747983 0.232206 0.630723 11.00000 0.06680 0.05565 = 0.06307 0.01596 0.00037 0.00765 AFIX 23 H49A 2 0.760468 0.302911 0.648678 11.00000 -1.20000 H49B 2 0.771316 0.212919 0.586593 11.00000 -1.20000 AFIX 0 C50 1 0.756831 0.150656 0.692587 11.00000 0.09211 0.07140 = 0.07643 0.02392 -0.00265 0.01902 AFIX 23 H50A 2 0.734394 0.171776 0.737120 11.00000 -1.20000 H50B 2 0.742536 0.080914 0.675149 11.00000 -1.20000 AFIX 0 C51 1 0.817078 0.138892 0.715253 11.00000 0.09690 0.14079 = 0.12965 0.06249 -0.03115 0.00878 AFIX 33 H51A 2 0.820077 0.085438 0.755151 11.00000 -1.50000 H51B 2 0.839465 0.116289 0.671750 11.00000 -1.50000 H51C 2 0.831317 0.207214 0.733765 11.00000 -1.50000 AFIX 0 HKLF 4 REM gn235re in Pna2(1) REM wR2 = 0.1077, GooF = S = 1.029, Restrained GooF = 1.031 for all data REM R1 = 0.0432 for 12026 Fo > 4sig(Fo) and 0.0655 for all 16035 data REM 601 parameters refined using 102 restraints END WGHT 0.0494 0.1853 REM Instructions for potential hydrogen bonds HTAB C36 S1 HTAB C45A S2 HTAB C49 S2 REM Highest difference peak 0.736, deepest hole -0.238, 1-sigma level 0.050 Q1 1 0.8598 0.5967 0.7414 11.00000 0.05 0.48 Q2 1 0.7863 0.6143 0.7334 11.00000 0.05 0.41 Q3 1 0.6533 0.5422 0.4822 11.00000 0.05 0.35 ; _shelx_res_checksum 10547 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ga1 Ga 0.56425(2) 0.56524(2) 0.53125(2) 0.03474(9) Uani 1 1 d . . . . . P1 P 0.63146(3) 0.49270(6) 0.62327(5) 0.03707(17) Uani 1 1 d . . . . . P2 P 0.64531(4) 0.58955(7) 0.44982(5) 0.03731(17) Uani 1 1 d . . . . . S1 S 0.77884(5) 0.84378(10) 0.63955(7) 0.0699(3) Uani 1 1 d . . . . . S2 S 0.72010(5) 0.16462(8) 0.44199(7) 0.0611(3) Uani 1 1 d . . . . . N1 N 0.50069(11) 0.4767(2) 0.49980(17) 0.0421(6) Uani 1 1 d . . . . . N2 N 0.51935(11) 0.6930(2) 0.54789(17) 0.0430(7) Uani 1 1 d . . . . . N4 N 0.71580(11) 0.7366(2) 0.53589(19) 0.0432(6) Uani 1 1 d . . . . . N5 N 0.68744(11) 0.3732(2) 0.43017(15) 0.0403(6) Uani 1 1 d . . . . . N6 N 0.67815(11) 0.3089(2) 0.54337(16) 0.0407(6) Uani 1 1 d . . . . . C1 C 0.43167(18) 0.7905(4) 0.5776(3) 0.0697(13) Uani 1 1 d . . . . . H1A H 0.391158 0.775299 0.580983 0.105 Uiso 1 1 calc R U . . . H1B H 0.445390 0.815452 0.626538 0.105 Uiso 1 1 calc R U . . . H1C H 0.438184 0.845503 0.539621 0.105 Uiso 1 1 calc R U . . . C2 C 0.46305(16) 0.6900(3) 0.5557(2) 0.0496(9) Uani 1 1 d . . . . . C3 C 0.43088(14) 0.6000(3) 0.5451(2) 0.0516(10) Uani 1 1 d . . . . . H3A H 0.392711 0.604866 0.561180 0.062 Uiso 1 1 calc R U . . . C4 C 0.44682(14) 0.5027(3) 0.5140(2) 0.0491(9) Uani 1 1 d . . . . . C5 C 0.39954(17) 0.4266(3) 0.4929(3) 0.0673(12) Uani 1 1 d . . . . . H5A H 0.363129 0.457654 0.507145 0.101 Uiso 1 1 calc R U . . . H5B H 0.400208 0.414028 0.438531 0.101 Uiso 1 1 calc R U . . . H5C H 0.404794 0.358998 0.519441 0.101 Uiso 1 1 calc R U . . . C6 C 0.51533(14) 0.3768(3) 0.4634(2) 0.0446(8) Uani 1 1 d . . . . . C7 C 0.53207(15) 0.3785(3) 0.3878(2) 0.0497(8) Uani 1 1 d . . . . . C8 C 0.5536(2) 0.2846(4) 0.3572(3) 0.0647(11) Uani 1 1 d . . . . . H8A H 0.565494 0.283492 0.306181 0.078 Uiso 1 1 calc R U . . . C9 C 0.5577(2) 0.1935(4) 0.4000(3) 0.0725(13) Uani 1 1 d . . . . . H9A H 0.574178 0.131303 0.378960 0.087 Uiso 1 1 calc R U . . . C10 C 0.5384(2) 0.1920(3) 0.4722(3) 0.0630(11) Uani 1 1 d . . . . . H10A H 0.540186 0.127502 0.499950 0.076 Uiso 1 1 calc R U . . . C11 C 0.51635(16) 0.2820(3) 0.5062(2) 0.0505(9) Uani 1 1 d . . . . . C12 C 0.49383(17) 0.2739(3) 0.5861(3) 0.0581(10) Uani 1 1 d . . . . . H12A H 0.477148 0.344359 0.599785 0.070 Uiso 1 1 calc R U . . . C13 C 0.4469(2) 0.1903(4) 0.5915(4) 0.0852(16) Uani 1 1 d . . . . . H13A H 0.417258 0.206713 0.554911 0.128 Uiso 1 1 calc R U . . . H13B H 0.462638 0.119817 0.580775 0.128 Uiso 1 1 calc R U . . . H13C H 0.430917 0.190866 0.642329 0.128 Uiso 1 1 calc R U . . . C14 C 0.5396(2) 0.2491(4) 0.6423(3) 0.0685(11) Uani 1 1 d . . . . . H14A H 0.523199 0.244672 0.692767 0.103 Uiso 1 1 calc R U . . . H14B H 0.557288 0.181036 0.629427 0.103 Uiso 1 1 calc R U . . . H14C H 0.568165 0.305519 0.641188 0.103 Uiso 1 1 calc R U . . . C15 C 0.52599(19) 0.4770(3) 0.3386(2) 0.0611(10) Uani 1 1 d . . . . . H15A H 0.540551 0.538545 0.368462 0.073 Uiso 1 1 calc R U . . . C16 C 0.4662(2) 0.5019(5) 0.3187(4) 0.0948(18) Uani 1 1 d . . . . . H16A H 0.443350 0.504499 0.364579 0.142 Uiso 1 1 calc R U . . . H16B H 0.464522 0.570851 0.293154 0.142 Uiso 1 1 calc R U . . . H16C H 0.451456 0.446512 0.285206 0.142 Uiso 1 1 calc R U . . . C17 C 0.5596(2) 0.4737(6) 0.2663(4) 0.100(2) Uani 1 1 d . . . . . H17A H 0.599165 0.457535 0.277726 0.150 Uiso 1 1 calc R U . . . H17B H 0.544186 0.418597 0.233242 0.150 Uiso 1 1 calc R U . . . H17C H 0.557252 0.542936 0.241191 0.150 Uiso 1 1 calc R U . . . C18 C 0.55021(14) 0.7931(2) 0.5444(2) 0.0440(8) Uani 1 1 d . . . . . C19 C 0.56980(15) 0.8413(3) 0.6105(2) 0.0504(10) Uani 1 1 d . . . . . C20 C 0.6078(2) 0.9254(3) 0.6018(3) 0.0648(13) Uani 1 1 d . . . . . H20A H 0.622961 0.958356 0.645458 0.078 Uiso 1 1 calc R U . . . C21 C 0.62374(19) 0.9617(3) 0.5328(4) 0.0738(13) Uani 1 1 d . . . . . H21A H 0.651159 1.016614 0.529061 0.089 Uiso 1 1 calc R U . . . C22 C 0.6004(2) 0.9194(3) 0.4684(3) 0.0671(13) Uani 1 1 d . . . . . H22A H 0.609569 0.949165 0.420811 0.081 Uiso 1 1 calc R U . . . C23 C 0.56311(16) 0.8326(3) 0.4724(3) 0.0519(10) Uani 1 1 d . . . . . C24 C 0.5359(2) 0.7927(4) 0.4018(3) 0.0702(12) Uani 1 1 d . . . . . H24A H 0.523478 0.717960 0.411428 0.084 Uiso 1 1 calc R U . . . C25 C 0.4828(3) 0.8581(6) 0.3849(4) 0.111(2) Uani 1 1 d . . . . . H25A H 0.465161 0.831784 0.338692 0.166 Uiso 1 1 calc R U . . . H25B H 0.456174 0.851403 0.426798 0.166 Uiso 1 1 calc R U . . . H25C H 0.493199 0.932994 0.378451 0.166 Uiso 1 1 calc R U . . . C26 C 0.5739(3) 0.7910(5) 0.3321(3) 0.0919(18) Uani 1 1 d . . . . . H26A H 0.552475 0.763853 0.289005 0.138 Uiso 1 1 calc R U . . . H26B H 0.587077 0.863211 0.321211 0.138 Uiso 1 1 calc R U . . . H26C H 0.606439 0.744704 0.341443 0.138 Uiso 1 1 calc R U . . . C27 C 0.54948(19) 0.8123(3) 0.6889(2) 0.0554(10) Uani 1 1 d . . . . . H27A H 0.519395 0.757023 0.683525 0.067 Uiso 1 1 calc R U . . . C28 C 0.5955(2) 0.7667(4) 0.7377(3) 0.0760(13) Uani 1 1 d . . . . . H28A H 0.580138 0.749468 0.787340 0.114 Uiso 1 1 calc R U . . . H28B H 0.610474 0.701924 0.714295 0.114 Uiso 1 1 calc R U . . . H28C H 0.625976 0.818906 0.743067 0.114 Uiso 1 1 calc R U . . . C29 C 0.5229(2) 0.9099(4) 0.7267(3) 0.0779(14) Uani 1 1 d . . . . . H29A H 0.493097 0.938588 0.694317 0.117 Uiso 1 1 calc R U . . . H29B H 0.506736 0.889090 0.775207 0.117 Uiso 1 1 calc R U . . . H29C H 0.551964 0.964206 0.734610 0.117 Uiso 1 1 calc R U . . . C30 C 0.67661(14) 0.6070(3) 0.60142(17) 0.0384(7) Uani 1 1 d . . . . . C31 C 0.68012(12) 0.6487(2) 0.5311(2) 0.0387(6) Uani 1 1 d . . . . . C32 C 0.66503(13) 0.4525(3) 0.47494(18) 0.0369(7) Uani 1 1 d . . . . . C33 C 0.65928(13) 0.4134(2) 0.54537(17) 0.0363(7) Uani 1 1 d . . . . . C34 C 0.69529(14) 0.2829(3) 0.4721(2) 0.0424(7) Uani 1 1 d . . . . . C35 C 0.73498(15) 0.7480(3) 0.6078(2) 0.0483(8) Uani 1 1 d . . . . . N3 N 0.71088(13) 0.6675(2) 0.64836(16) 0.0457(7) Uani 1 1 d D . . . . C36 C 0.72561(19) 0.6410(4) 0.7262(2) 0.0586(10) Uani 1 1 d D . . . . H36A H 0.690479 0.623714 0.753759 0.070 Uiso 0.586(14) 1 calc R U P A 1 H36B H 0.742383 0.704606 0.750130 0.070 Uiso 0.586(14) 1 calc R U P A 1 H36C H 0.690626 0.629341 0.755506 0.070 Uiso 0.414(14) 1 calc R U P A 2 H36D H 0.746238 0.701262 0.749099 0.070 Uiso 0.414(14) 1 calc R U P A 2 C37 C 0.7660(10) 0.550(2) 0.7348(19) 0.099(3) Uani 0.586(14) 1 d D . P A 1 H37A H 0.772208 0.535246 0.788889 0.119 Uiso 0.586(14) 1 calc R U P A 1 H37B H 0.749777 0.485275 0.711481 0.119 Uiso 0.586(14) 1 calc R U P A 1 C38 C 0.8197(6) 0.5759(14) 0.6988(11) 0.124(6) Uani 0.586(14) 1 d D . P A 1 H38A H 0.813009 0.593351 0.645258 0.149 Uiso 0.586(14) 1 calc R U P A 1 H38B H 0.836236 0.639353 0.723341 0.149 Uiso 0.586(14) 1 calc R U P A 1 C39 C 0.8595(5) 0.4876(14) 0.7039(14) 0.198(11) Uani 0.586(14) 1 d D . P A 1 H39A H 0.894980 0.507397 0.679282 0.297 Uiso 0.586(14) 1 calc R U P A 1 H39B H 0.866661 0.471043 0.756838 0.297 Uiso 0.586(14) 1 calc R U P A 1 H39C H 0.843453 0.425080 0.678822 0.297 Uiso 0.586(14) 1 calc R U P A 1 C37A C 0.7617(16) 0.543(3) 0.730(3) 0.099(3) Uani 0.414(14) 1 d D . P A 2 H37C H 0.768343 0.530717 0.784095 0.119 Uiso 0.414(14) 1 calc R U P A 2 H37D H 0.736593 0.484188 0.713281 0.119 Uiso 0.414(14) 1 calc R U P A 2 C38A C 0.8153(10) 0.5206(17) 0.6944(9) 0.107(8) Uani 0.414(14) 1 d D . P A 2 H38C H 0.829223 0.452994 0.716129 0.129 Uiso 0.414(14) 1 calc R U P A 2 H38D H 0.841744 0.576783 0.711197 0.129 Uiso 0.414(14) 1 calc R U P A 2 C39A C 0.8221(6) 0.5115(12) 0.6111(7) 0.093(5) Uani 0.414(14) 1 d D . P A 2 H39D H 0.794994 0.459603 0.591479 0.140 Uiso 0.414(14) 1 calc R U P A 2 H39E H 0.860582 0.488079 0.599380 0.140 Uiso 0.414(14) 1 calc R U P A 2 H39F H 0.815199 0.580917 0.587789 0.140 Uiso 0.414(14) 1 calc R U P A 2 C40 C 0.73179(17) 0.8051(3) 0.4737(2) 0.0510(9) Uani 1 1 d . . . . . H40A H 0.736721 0.878639 0.492474 0.061 Uiso 1 1 calc R U . . . H40B H 0.700967 0.805835 0.436083 0.061 Uiso 1 1 calc R U . . . C41 C 0.78576(17) 0.7694(3) 0.4361(2) 0.0565(9) Uani 1 1 d . . . . . H41A H 0.781529 0.694798 0.419191 0.068 Uiso 1 1 calc R U . . . H41B H 0.817062 0.772037 0.472909 0.068 Uiso 1 1 calc R U . . . C42 C 0.8005(2) 0.8398(5) 0.3681(3) 0.0838(15) Uani 1 1 d . . . . . H42A H 0.768985 0.837068 0.331598 0.101 Uiso 1 1 calc R U . . . H42B H 0.804314 0.914365 0.385268 0.101 Uiso 1 1 calc R U . . . C43 C 0.8530(3) 0.8082(7) 0.3296(4) 0.122(3) Uani 1 1 d . . . . . H43A H 0.859930 0.855981 0.287088 0.183 Uiso 1 1 calc R U . . . H43B H 0.884683 0.812407 0.364947 0.183 Uiso 1 1 calc R U . . . H43C H 0.849320 0.735034 0.311225 0.183 Uiso 1 1 calc R U . . . C44 C 0.70828(16) 0.3845(3) 0.35276(19) 0.0497(8) Uani 1 1 d D . . . . H44A H 0.680085 0.423268 0.322129 0.060 Uiso 0.721(14) 1 calc R U P B 1 H44B H 0.713828 0.313315 0.330204 0.060 Uiso 0.721(14) 1 calc R U P B 1 H44C H 0.691119 0.448873 0.330276 0.060 Uiso 0.279(14) 1 calc R U P B 2 H44D H 0.695394 0.322502 0.323078 0.060 Uiso 0.279(14) 1 calc R U P B 2 C45 C 0.7640(3) 0.4451(6) 0.3526(4) 0.0535(17) Uani 0.721(14) 1 d D . P B 1 H45A H 0.776878 0.452264 0.299874 0.064 Uiso 0.721(14) 1 calc R U P B 1 H45B H 0.756967 0.517621 0.372103 0.064 Uiso 0.721(14) 1 calc R U P B 1 C46 C 0.8111(3) 0.3956(7) 0.3980(5) 0.075(3) Uani 0.721(14) 1 d D . P B 1 H46A H 0.821188 0.325732 0.376199 0.090 Uiso 0.721(14) 1 calc R U P B 1 H46B H 0.798137 0.383903 0.450290 0.090 Uiso 0.721(14) 1 calc R U P B 1 C47 C 0.8631(3) 0.4682(7) 0.3982(5) 0.127(3) Uani 1 1 d D . . . . H47A H 0.893242 0.435002 0.427880 0.190 Uiso 0.721(14) 1 calc R U P B 1 H47B H 0.876207 0.478878 0.346511 0.190 Uiso 0.721(14) 1 calc R U P B 1 H47C H 0.853193 0.536956 0.420484 0.190 Uiso 0.721(14) 1 calc R U P B 1 H47D H 0.878116 0.524367 0.430774 0.190 Uiso 0.279(14) 1 calc R U P B 2 H47E H 0.873896 0.398566 0.418461 0.190 Uiso 0.279(14) 1 calc R U P B 2 H47F H 0.878626 0.476253 0.347466 0.190 Uiso 0.279(14) 1 calc R U P B 2 C45A C 0.7713(6) 0.3928(17) 0.3462(10) 0.058(5) Uani 0.279(14) 1 d D . P B 2 H45C H 0.780939 0.408171 0.293098 0.069 Uiso 0.279(14) 1 calc R U P B 2 H45D H 0.788007 0.323068 0.359104 0.069 Uiso 0.279(14) 1 calc R U P B 2 C46A C 0.7978(6) 0.477(2) 0.3951(17) 0.116(11) Uani 0.279(14) 1 d D . P B 2 H46C H 0.782485 0.469972 0.446716 0.139 Uiso 0.279(14) 1 calc R U P B 2 H46D H 0.787213 0.547627 0.375750 0.139 Uiso 0.279(14) 1 calc R U P B 2 C48 C 0.68695(15) 0.2380(3) 0.6076(2) 0.0488(9) Uani 1 1 d . . . . . H48A H 0.673569 0.165760 0.594442 0.059 Uiso 1 1 calc R U . . . H48B H 0.664178 0.263546 0.650668 0.059 Uiso 1 1 calc R U . . . C49 C 0.74798(17) 0.2322(3) 0.6307(3) 0.0618(10) Uani 1 1 d . . . . . H49A H 0.760468 0.302911 0.648678 0.074 Uiso 1 1 calc R U . . . H49B H 0.771316 0.212919 0.586593 0.074 Uiso 1 1 calc R U . . . C50 C 0.7568(2) 0.1507(4) 0.6926(3) 0.0800(14) Uani 1 1 d . . . . . H50A H 0.734394 0.171776 0.737120 0.096 Uiso 1 1 calc R U . . . H50B H 0.742536 0.080914 0.675149 0.096 Uiso 1 1 calc R U . . . C51 C 0.8171(3) 0.1389(7) 0.7153(4) 0.122(3) Uani 1 1 d . . . . . H51A H 0.820077 0.085438 0.755151 0.184 Uiso 1 1 calc R U . . . H51B H 0.839465 0.116289 0.671750 0.184 Uiso 1 1 calc R U . . . H51C H 0.831317 0.207214 0.733765 0.184 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 0.03559(14) 0.03124(15) 0.03739(16) -0.00329(16) 0.00017(16) 0.00043(12) P1 0.0428(4) 0.0385(4) 0.0299(4) -0.0023(3) 0.0031(3) -0.0028(3) P2 0.0433(4) 0.0379(4) 0.0307(4) -0.0008(3) 0.0001(3) -0.0021(3) S1 0.0799(7) 0.0647(7) 0.0650(7) -0.0165(5) -0.0022(6) -0.0355(6) S2 0.0768(7) 0.0388(5) 0.0678(7) -0.0078(4) 0.0185(5) 0.0052(4) N1 0.0399(14) 0.0380(15) 0.0485(16) -0.0019(12) -0.0054(11) -0.0001(12) N2 0.0412(13) 0.0329(14) 0.055(2) -0.0044(12) 0.0030(12) 0.0010(11) N4 0.0458(13) 0.0398(13) 0.0441(15) -0.0035(14) 0.0054(14) -0.0087(11) N5 0.0460(14) 0.0398(15) 0.0351(14) -0.0095(11) 0.0042(11) 0.0010(12) N6 0.0458(13) 0.0364(13) 0.0399(16) 0.0018(11) 0.0061(12) 0.0001(11) C1 0.057(2) 0.052(3) 0.100(4) -0.010(2) 0.008(2) 0.0183(19) C2 0.0468(18) 0.045(2) 0.057(2) 0.0000(15) 0.0028(15) 0.0076(16) C3 0.0370(15) 0.053(2) 0.065(3) -0.0014(18) 0.0012(16) 0.0026(14) C4 0.0392(16) 0.046(2) 0.062(3) 0.0034(16) -0.0022(15) -0.0019(14) C5 0.0428(19) 0.058(3) 0.102(3) -0.007(2) -0.011(2) -0.0086(18) C6 0.0423(16) 0.0378(18) 0.054(2) -0.0038(14) -0.0122(15) -0.0028(14) C7 0.0517(19) 0.048(2) 0.050(2) -0.0083(16) -0.0141(16) -0.0054(16) C8 0.078(3) 0.061(3) 0.055(2) -0.020(2) -0.009(2) -0.003(2) C9 0.092(3) 0.054(3) 0.071(3) -0.018(2) -0.018(2) 0.018(2) C10 0.077(3) 0.041(2) 0.071(3) -0.0035(18) -0.016(2) 0.004(2) C11 0.0503(19) 0.0382(18) 0.063(2) -0.0006(15) -0.0106(16) -0.0012(15) C12 0.058(2) 0.049(2) 0.068(3) 0.0073(19) -0.0016(19) -0.0075(18) C13 0.077(3) 0.072(3) 0.106(5) 0.015(3) -0.005(3) -0.029(3) C14 0.077(3) 0.060(3) 0.068(3) 0.012(2) -0.005(2) -0.011(2) C15 0.082(3) 0.051(2) 0.049(2) -0.0043(18) -0.018(2) -0.009(2) C16 0.089(4) 0.092(4) 0.103(5) 0.032(3) -0.010(3) 0.022(3) C17 0.090(4) 0.133(5) 0.076(4) 0.040(4) 0.000(3) 0.012(4) C18 0.0471(16) 0.0269(14) 0.058(2) 0.0015(14) 0.0081(16) 0.0040(12) C19 0.054(2) 0.0317(18) 0.065(3) -0.0094(16) 0.0155(18) -0.0045(15) C20 0.070(3) 0.040(2) 0.085(3) -0.022(2) 0.023(2) -0.0143(19) C21 0.082(3) 0.0338(18) 0.106(4) -0.004(3) 0.036(3) -0.0080(18) C22 0.086(3) 0.035(2) 0.081(3) 0.014(2) 0.031(3) 0.011(2) C23 0.059(2) 0.035(2) 0.061(2) 0.0080(17) 0.0060(18) 0.0139(16) C24 0.089(3) 0.064(3) 0.058(3) 0.011(2) -0.004(2) 0.022(2) C25 0.106(4) 0.139(6) 0.088(4) 0.005(4) -0.020(4) 0.047(4) C26 0.122(5) 0.104(4) 0.050(3) 0.016(3) 0.003(3) 0.029(3) C27 0.067(2) 0.045(2) 0.055(2) -0.0130(17) 0.012(2) -0.0076(18) C28 0.099(4) 0.071(3) 0.058(3) -0.009(2) 0.004(3) -0.002(3) C29 0.094(3) 0.063(3) 0.077(3) -0.023(2) 0.029(3) 0.000(3) C30 0.0429(16) 0.0412(17) 0.0311(16) -0.0065(12) 0.0005(12) -0.0071(14) C31 0.0415(14) 0.0362(14) 0.0384(14) -0.0016(16) 0.0007(16) -0.0063(11) C32 0.0410(16) 0.0384(17) 0.0312(15) -0.0043(12) -0.0009(13) 0.0025(13) C33 0.0418(14) 0.0348(15) 0.0323(18) -0.0012(11) 0.0021(12) 0.0018(12) C34 0.0451(17) 0.0388(18) 0.0433(19) -0.0046(14) 0.0037(14) 0.0004(14) C35 0.0536(19) 0.048(2) 0.044(2) -0.0108(15) 0.0012(15) -0.0107(17) N3 0.0535(16) 0.0479(17) 0.0359(14) -0.0097(12) 0.0013(12) -0.0151(13) C36 0.071(2) 0.071(3) 0.0332(18) -0.0121(17) -0.0017(16) -0.020(2) C37 0.089(5) 0.154(6) 0.054(5) 0.018(5) -0.014(4) 0.013(4) C38 0.080(6) 0.141(14) 0.151(13) 0.062(11) -0.025(7) -0.014(7) C39 0.069(8) 0.178(16) 0.35(3) 0.108(19) 0.004(11) 0.027(8) C37A 0.089(5) 0.154(6) 0.054(5) 0.018(5) -0.014(4) 0.013(4) C38A 0.158(16) 0.096(14) 0.067(8) 0.006(9) 0.016(10) 0.060(14) C39A 0.103(10) 0.091(10) 0.086(9) -0.006(7) 0.017(7) 0.013(8) C40 0.057(2) 0.0389(19) 0.057(2) 0.0043(16) -0.0006(17) -0.0077(16) C41 0.057(2) 0.063(2) 0.050(2) 0.0093(18) 0.0039(17) -0.0110(18) C42 0.091(3) 0.104(4) 0.056(3) 0.016(3) 0.006(2) -0.029(3) C43 0.103(4) 0.197(8) 0.066(3) 0.016(4) 0.020(3) -0.057(5) C44 0.064(2) 0.052(2) 0.0339(17) -0.0070(15) 0.0064(15) 0.0039(17) C45 0.064(3) 0.054(4) 0.043(3) 0.003(3) 0.019(3) -0.002(3) C46 0.060(4) 0.088(6) 0.079(5) 0.010(4) 0.007(3) -0.016(4) C47 0.081(4) 0.139(6) 0.161(7) -0.008(6) 0.014(4) -0.039(4) C45A 0.073(8) 0.051(11) 0.049(9) -0.006(8) 0.025(7) 0.004(8) C46A 0.079(9) 0.096(19) 0.17(3) -0.080(18) 0.047(12) -0.025(11) C48 0.062(2) 0.0402(19) 0.044(2) 0.0076(14) 0.0046(16) 0.0052(17) C49 0.067(2) 0.056(2) 0.063(3) 0.016(2) 0.000(2) 0.008(2) C50 0.092(4) 0.071(3) 0.076(3) 0.024(3) -0.003(3) 0.019(3) C51 0.097(4) 0.141(6) 0.130(6) 0.062(5) -0.031(4) 0.009(4) 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' P P 0.1023 0.0942 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 N2 Ga1 N1 95.32(11) N2 Ga1 P2 114.77(9) N1 Ga1 P2 120.73(9) N2 Ga1 P1 123.92(9) N1 Ga1 P1 118.55(9) P2 Ga1 P1 86.08(3) C33 P1 C30 93.26(14) C33 P1 Ga1 86.07(10) C30 P1 Ga1 86.88(11) C31 P2 C32 94.30(14) C31 P2 Ga1 86.32(10) C32 P2 Ga1 86.44(11) C4 N1 C6 121.4(3) C4 N1 Ga1 122.7(2) C6 N1 Ga1 115.8(2) C2 N2 C18 121.8(3) C2 N2 Ga1 122.4(2) C18 N2 Ga1 115.6(2) C35 N4 C31 110.0(3) C35 N4 C40 124.4(3) C31 N4 C40 125.6(3) C34 N5 C32 109.7(3) C34 N5 C44 122.9(3) C32 N5 C44 126.8(3) C34 N6 C33 110.2(3) C34 N6 C48 122.3(3) C33 N6 C48 127.0(3) C2 C1 H1A 109.5 C2 C1 H1B 109.5 H1A C1 H1B 109.5 C2 C1 H1C 109.5 H1A C1 H1C 109.5 H1B C1 H1C 109.5 N2 C2 C3 124.0(3) N2 C2 C1 119.4(3) C3 C2 C1 116.6(3) C2 C3 C4 128.7(3) C2 C3 H3A 115.6 C4 C3 H3A 115.6 N1 C4 C3 123.1(3) N1 C4 C5 120.1(3) C3 C4 C5 116.8(3) C4 C5 H5A 109.5 C4 C5 H5B 109.5 H5A C5 H5B 109.5 C4 C5 H5C 109.5 H5A C5 H5C 109.5 H5B C5 H5C 109.5 C7 C6 C11 121.6(3) C7 C6 N1 118.7(3) C11 C6 N1 119.5(3) C8 C7 C6 117.6(4) C8 C7 C15 119.9(4) C6 C7 C15 122.5(4) C9 C8 C7 120.9(4) C9 C8 H8A 119.5 C7 C8 H8A 119.5 C10 C9 C8 120.5(4) C10 C9 H9A 119.8 C8 C9 H9A 119.8 C9 C10 C11 121.7(4) C9 C10 H10A 119.1 C11 C10 H10A 119.1 C10 C11 C6 117.4(4) C10 C11 C12 119.0(4) C6 C11 C12 123.6(3) C14 C12 C11 112.4(3) C14 C12 C13 109.7(4) C11 C12 C13 111.0(4) C14 C12 H12A 107.8 C11 C12 H12A 107.8 C13 C12 H12A 107.8 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 C16 C15 C17 107.7(4) C16 C15 C7 113.3(4) C17 C15 C7 114.6(4) C16 C15 H15A 106.9 C17 C15 H15A 106.9 C7 C15 H15A 106.9 C15 C16 H16A 109.5 C15 C16 H16B 109.5 H16A C16 H16B 109.5 C15 C16 H16C 109.5 H16A C16 H16C 109.5 H16B C16 H16C 109.5 C15 C17 H17A 109.5 C15 C17 H17B 109.5 H17A C17 H17B 109.5 C15 C17 H17C 109.5 H17A C17 H17C 109.5 H17B C17 H17C 109.5 C19 C18 C23 122.6(3) C19 C18 N2 120.3(3) C23 C18 N2 116.9(3) C20 C19 C18 116.6(4) C20 C19 C27 119.1(4) C18 C19 C27 124.1(3) C21 C20 C19 122.1(5) C21 C20 H20A 118.9 C19 C20 H20A 118.9 C20 C21 C22 120.5(4) C20 C21 H21A 119.7 C22 C21 H21A 119.7 C21 C22 C23 120.6(4) C21 C22 H22A 119.7 C23 C22 H22A 119.7 C22 C23 C18 117.2(4) C22 C23 C24 119.1(4) C18 C23 C24 123.4(4) C23 C24 C25 109.7(4) C23 C24 C26 115.5(5) C25 C24 C26 109.3(4) C23 C24 H24A 107.3 C25 C24 H24A 107.3 C26 C24 H24A 107.3 C24 C25 H25A 109.5 C24 C25 H25B 109.5 H25A C25 H25B 109.5 C24 C25 H25C 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 C24 C26 H26A 109.5 C24 C26 H26B 109.5 H26A C26 H26B 109.5 C24 C26 H26C 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 C28 C27 C19 113.0(4) C28 C27 C29 110.4(4) C19 C27 C29 109.9(4) C28 C27 H27A 107.8 C19 C27 H27A 107.8 C29 C27 H27A 107.8 C27 C28 H28A 109.5 C27 C28 H28B 109.5 H28A C28 H28B 109.5 C27 C28 H28C 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 C27 C29 H29A 109.5 C27 C29 H29B 109.5 H29A C29 H29B 109.5 C27 C29 H29C 109.5 H29A C29 H29C 109.5 H29B C29 H29C 109.5 C31 C30 N3 107.8(3) C31 C30 P1 122.3(2) N3 C30 P1 130.0(2) C30 C31 N4 106.7(3) C30 C31 P2 123.0(2) N4 C31 P2 130.2(3) C33 C32 N5 108.0(3) C33 C32 P2 122.7(2) N5 C32 P2 129.3(2) C32 C33 N6 106.8(3) C32 C33 P1 122.6(2) N6 C33 P1 130.6(2) N6 C34 N5 105.4(3) N6 C34 S2 127.4(3) N5 C34 S2 127.3(3) N4 C35 N3 106.1(3) N4 C35 S1 126.4(3) N3 C35 S1 127.5(3) C35 N3 C30 109.4(3) C35 N3 C36 124.6(3) C30 N3 C36 125.5(3) N3 C36 C37 115.0(14) N3 C36 C37A 111(2) N3 C36 H36A 108.5 C37 C36 H36A 108.5 N3 C36 H36B 108.5 C37 C36 H36B 108.5 H36A C36 H36B 107.5 N3 C36 H36C 109.4 C37A C36 H36C 109.4 N3 C36 H36D 109.4 C37A C36 H36D 109.4 H36C C36 H36D 108.0 C38 C37 C36 109.8(13) C38 C37 H37A 109.7 C36 C37 H37A 109.7 C38 C37 H37B 109.7 C36 C37 H37B 109.7 H37A C37 H37B 108.2 C39 C38 C37 111.4(12) C39 C38 H38A 109.4 C37 C38 H38A 109.3 C39 C38 H38B 109.3 C37 C38 H38B 109.4 H38A C38 H38B 108.0 C38 C39 H39A 109.5 C38 C39 H39B 109.5 H39A C39 H39B 109.5 C38 C39 H39C 109.5 H39A C39 H39C 109.5 H39B C39 H39C 109.5 C38A C37A C36 129.7(19) C38A C37A H37C 104.9 C36 C37A H37C 104.9 C38A C37A H37D 104.9 C36 C37A H37D 104.9 H37C C37A H37D 105.8 C37A C38A C39A 123(3) C37A C38A H38C 106.6 C39A C38A H38C 106.6 C37A C38A H38D 106.6 C39A C38A H38D 106.6 H38C C38A H38D 106.6 C38A C39A H39D 109.5 C38A C39A H39E 109.5 H39D C39A H39E 109.5 C38A C39A H39F 109.5 H39D C39A H39F 109.5 H39E C39A H39F 109.5 N4 C40 C41 112.4(3) N4 C40 H40A 109.1 C41 C40 H40A 109.1 N4 C40 H40B 109.1 C41 C40 H40B 109.1 H40A C40 H40B 107.9 C40 C41 C42 111.6(4) C40 C41 H41A 109.3 C42 C41 H41A 109.3 C40 C41 H41B 109.3 C42 C41 H41B 109.3 H41A C41 H41B 108.0 C43 C42 C41 113.6(5) C43 C42 H42A 108.8 C41 C42 H42A 108.8 C43 C42 H42B 108.8 C41 C42 H42B 108.8 H42A C42 H42B 107.7 C42 C43 H43A 109.5 C42 C43 H43B 109.5 H43A C43 H43B 109.5 C42 C43 H43C 109.5 H43A C43 H43C 109.5 H43B C43 H43C 109.5 N5 C44 C45A 114.5(7) N5 C44 C45 110.0(4) N5 C44 H44A 109.7 C45 C44 H44A 109.7 N5 C44 H44B 109.7 C45 C44 H44B 109.7 H44A C44 H44B 108.2 N5 C44 H44C 108.6 C45A C44 H44C 108.6 N5 C44 H44D 108.6 C45A C44 H44D 108.6 H44C C44 H44D 107.6 C46 C45 C44 115.6(5) C46 C45 H45A 108.4 C44 C45 H45A 108.4 C46 C45 H45B 108.4 C44 C45 H45B 108.4 H45A C45 H45B 107.4 C45 C46 C47 110.5(6) C45 C46 H46A 109.6 C47 C46 H46A 109.6 C45 C46 H46B 109.6 C47 C46 H46B 109.6 H46A C46 H46B 108.1 C46 C47 H47A 109.5 C46 C47 H47B 109.5 H47A C47 H47B 109.5 C46 C47 H47C 109.5 H47A C47 H47C 109.5 H47B C47 H47C 109.5 C46A C47 H47D 109.5 C46A C47 H47E 109.5 H47D C47 H47E 109.5 C46A C47 H47F 109.5 H47D C47 H47F 109.5 H47E C47 H47F 109.5 C44 C45A C46A 114.8(12) C44 C45A H45C 108.6 C46A C45A H45C 108.6 C44 C45A H45D 108.6 C46A C45A H45D 108.6 H45C C45A H45D 107.6 C45A C46A C47 112.9(13) C45A C46A H46C 109.0 C47 C46A H46C 109.0 C45A C46A H46D 109.0 C47 C46A H46D 109.0 H46C C46A H46D 107.8 N6 C48 C49 112.3(3) N6 C48 H48A 109.1 C49 C48 H48A 109.1 N6 C48 H48B 109.1 C49 C48 H48B 109.1 H48A C48 H48B 107.9 C48 C49 C50 111.3(4) C48 C49 H49A 109.4 C50 C49 H49A 109.4 C48 C49 H49B 109.4 C50 C49 H49B 109.4 H49A C49 H49B 108.0 C51 C50 C49 113.3(5) C51 C50 H50A 108.9 C49 C50 H50A 108.9 C51 C50 H50B 108.9 C49 C50 H50B 108.9 H50A C50 H50B 107.7 C50 C51 H51A 109.5 C50 C51 H51B 109.5 H51A C51 H51B 109.5 C50 C51 H51C 109.5 H51A C51 H51C 109.5 H51B C51 H51C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ga1 N2 1.949(3) Ga1 N1 1.954(3) Ga1 P2 2.4240(9) Ga1 P1 2.4585(9) P1 C33 1.830(3) P1 C30 1.833(3) P2 C31 1.824(4) P2 C32 1.841(3) S1 C35 1.688(4) S2 C34 1.686(4) N1 C4 1.341(4) N1 C6 1.455(4) N2 C2 1.341(5) N2 C18 1.457(4) N4 C35 1.364(5) N4 C31 1.394(4) N4 C40 1.452(5) N5 C34 1.371(5) N5 C32 1.382(4) N5 C44 1.469(4) N6 C34 1.371(4) N6 C33 1.389(4) N6 C48 1.464(4) C1 C2 1.517(5) C1 H1A 0.9800 C1 H1B 0.9800 C1 H1C 0.9800 C2 C3 1.377(5) C3 C4 1.395(5) C3 H3A 0.9500 C4 C5 1.520(5) C5 H5A 0.9800 C5 H5B 0.9800 C5 H5C 0.9800 C6 C7 1.403(5) C6 C11 1.414(5) C7 C8 1.397(6) C7 C15 1.523(6) C8 C9 1.379(7) C8 H8A 0.9500 C9 C10 1.363(7) C9 H9A 0.9500 C10 C11 1.387(6) C10 H10A 0.9500 C11 C12 1.521(6) C12 C14 1.507(6) C12 C13 1.533(6) 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 1.493(7) C15 C17 1.512(8) C15 H15A 1.0000 C16 H16A 0.9800 C16 H16B 0.9800 C16 H16C 0.9800 C17 H17A 0.9800 C17 H17B 0.9800 C17 H17C 0.9800 C18 C19 1.401(6) C18 C23 1.407(6) C19 C20 1.397(5) C19 C27 1.519(6) C20 C21 1.363(7) C20 H20A 0.9500 C21 C22 1.379(8) C21 H21A 0.9500 C22 C23 1.406(6) C22 H22A 0.9500 C23 C24 1.499(7) C24 C25 1.531(7) C24 C26 1.532(7) C24 H24A 1.0000 C25 H25A 0.9800 C25 H25B 0.9800 C25 H25C 0.9800 C26 H26A 0.9800 C26 H26B 0.9800 C26 H26C 0.9800 C27 C28 1.508(7) C27 C29 1.534(6) C27 H27A 1.0000 C28 H28A 0.9800 C28 H28B 0.9800 C28 H28C 0.9800 C29 H29A 0.9800 C29 H29B 0.9800 C29 H29C 0.9800 C30 C31 1.358(5) C30 N3 1.391(4) C32 C33 1.352(5) C35 N3 1.368(5) N3 C36 1.466(5) C36 C37 1.499(12) C36 C37A 1.504(15) C36 H36A 0.9900 C36 H36B 0.9900 C36 H36C 0.9900 C36 H36D 0.9900 C37 C38 1.462(15) C37 H37A 0.9900 C37 H37B 0.9900 C38 C39 1.459(16) C38 H38A 0.9900 C38 H38B 0.9900 C39 H39A 0.9800 C39 H39B 0.9800 C39 H39C 0.9800 C37A C38A 1.445(15) C37A H37C 0.9900 C37A H37D 0.9900 C38A C39A 1.494(17) C38A H38C 0.9900 C38A H38D 0.9900 C39A H39D 0.9800 C39A H39E 0.9800 C39A H39F 0.9800 C40 C41 1.511(6) C40 H40A 0.9900 C40 H40B 0.9900 C41 C42 1.539(6) C41 H41A 0.9900 C41 H41B 0.9900 C42 C43 1.474(9) C42 H42A 0.9900 C42 H42B 0.9900 C43 H43A 0.9800 C43 H43B 0.9800 C43 H43C 0.9800 C44 C45A 1.500(13) C44 C45 1.523(7) C44 H44A 0.9900 C44 H44B 0.9900 C44 H44C 0.9900 C44 H44D 0.9900 C45 C46 1.512(9) C45 H45A 0.9900 C45 H45B 0.9900 C46 C47 1.534(8) C46 H46A 0.9900 C46 H46B 0.9900 C47 C46A 1.553(16) C47 H47A 0.9800 C47 H47B 0.9800 C47 H47C 0.9800 C47 H47D 0.9800 C47 H47E 0.9800 C47 H47F 0.9800 C45A C46A 1.504(16) C45A H45C 0.9900 C45A H45D 0.9900 C46A H46C 0.9900 C46A H46D 0.9900 C48 C49 1.504(5) C48 H48A 0.9900 C48 H48B 0.9900 C49 C50 1.519(6) C49 H49A 0.9900 C49 H49B 0.9900 C50 C51 1.490(8) C50 H50A 0.9900 C50 H50B 0.9900 C51 H51A 0.9800 C51 H51B 0.9800 C51 H51C 0.9800 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C36 H36D^b S1 0.99 2.76 3.236(4) 110.2 yes C45A^b H45D^b S2 0.99 2.95 3.55(2) 119.7 yes C49 H49B S2 0.99 2.91 3.525(5) 121.3 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C18 N2 C2 C3 167.2(4) Ga1 N2 C2 C3 -7.0(5) C18 N2 C2 C1 -13.0(5) Ga1 N2 C2 C1 172.8(3) N2 C2 C3 C4 -11.1(7) C1 C2 C3 C4 169.1(4) C6 N1 C4 C3 -176.5(4) Ga1 N1 C4 C3 7.2(5) C6 N1 C4 C5 0.7(5) Ga1 N1 C4 C5 -175.7(3) C2 C3 C4 N1 11.0(7) C2 C3 C4 C5 -166.2(4) C4 N1 C6 C7 105.2(4) Ga1 N1 C6 C7 -78.2(3) C4 N1 C6 C11 -79.4(4) Ga1 N1 C6 C11 97.2(3) C11 C6 C7 C8 -4.3(5) N1 C6 C7 C8 171.0(3) C11 C6 C7 C15 174.0(3) N1 C6 C7 C15 -10.7(5) C6 C7 C8 C9 0.4(6) C15 C7 C8 C9 -177.9(4) C7 C8 C9 C10 3.1(7) C8 C9 C10 C11 -2.8(7) C9 C10 C11 C6 -1.0(6) C9 C10 C11 C12 178.1(4) C7 C6 C11 C10 4.6(5) N1 C6 C11 C10 -170.7(3) C7 C6 C11 C12 -174.4(3) N1 C6 C11 C12 10.3(5) C10 C11 C12 C14 65.4(5) C6 C11 C12 C14 -115.6(4) C10 C11 C12 C13 -57.9(5) C6 C11 C12 C13 121.1(4) C8 C7 C15 C16 107.0(5) C6 C7 C15 C16 -71.2(5) C8 C7 C15 C17 -17.1(6) C6 C7 C15 C17 164.7(4) C2 N2 C18 C19 89.2(4) Ga1 N2 C18 C19 -96.3(3) C2 N2 C18 C23 -96.1(4) Ga1 N2 C18 C23 78.4(3) C23 C18 C19 C20 -6.2(5) N2 C18 C19 C20 168.3(3) C23 C18 C19 C27 169.8(4) N2 C18 C19 C27 -15.8(5) C18 C19 C20 C21 2.2(6) C27 C19 C20 C21 -174.0(4) C19 C20 C21 C22 3.3(6) C20 C21 C22 C23 -5.0(6) C21 C22 C23 C18 1.2(6) C21 C22 C23 C24 176.4(4) C19 C18 C23 C22 4.5(5) N2 C18 C23 C22 -170.1(3) C19 C18 C23 C24 -170.5(4) N2 C18 C23 C24 14.9(5) C22 C23 C24 C25 -84.7(6) C18 C23 C24 C25 90.3(5) C22 C23 C24 C26 39.4(6) C18 C23 C24 C26 -145.6(4) C20 C19 C27 C28 -67.8(5) C18 C19 C27 C28 116.4(4) C20 C19 C27 C29 56.0(5) C18 C19 C27 C29 -119.8(4) C33 P1 C30 C31 50.4(3) Ga1 P1 C30 C31 -35.5(3) C33 P1 C30 N3 -131.4(3) Ga1 P1 C30 N3 142.7(3) N3 C30 C31 N4 -1.3(4) P1 C30 C31 N4 177.3(2) N3 C30 C31 P2 176.1(2) P1 C30 C31 P2 -5.3(4) C35 N4 C31 C30 1.1(4) C40 N4 C31 C30 179.6(3) C35 N4 C31 P2 -176.0(3) C40 N4 C31 P2 2.5(5) C32 P2 C31 C30 -43.1(3) Ga1 P2 C31 C30 43.0(3) C32 P2 C31 N4 133.7(3) Ga1 P2 C31 N4 -140.2(3) C34 N5 C32 C33 0.8(4) C44 N5 C32 C33 -170.6(3) C34 N5 C32 P2 -179.6(3) C44 N5 C32 P2 9.1(5) C31 P2 C32 C33 46.2(3) Ga1 P2 C32 C33 -39.8(3) C31 P2 C32 N5 -133.4(3) Ga1 P2 C32 N5 140.6(3) N5 C32 C33 N6 -0.3(4) P2 C32 C33 N6 -180.0(2) N5 C32 C33 P1 179.5(2) P2 C32 C33 P1 -0.2(4) C34 N6 C33 C32 -0.3(4) C48 N6 C33 C32 171.6(3) C34 N6 C33 P1 179.9(3) C48 N6 C33 P1 -8.2(5) C30 P1 C33 C32 -47.2(3) Ga1 P1 C33 C32 39.4(3) C30 P1 C33 N6 132.5(3) Ga1 P1 C33 N6 -140.8(3) C33 N6 C34 N5 0.7(4) C48 N6 C34 N5 -171.6(3) C33 N6 C34 S2 -178.7(3) C48 N6 C34 S2 9.0(5) C32 N5 C34 N6 -0.9(4) C44 N5 C34 N6 170.8(3) C32 N5 C34 S2 178.5(3) C44 N5 C34 S2 -9.8(5) C31 N4 C35 N3 -0.5(4) C40 N4 C35 N3 -179.0(3) C31 N4 C35 S1 -179.6(3) C40 N4 C35 S1 1.8(5) N4 C35 N3 C30 -0.3(4) S1 C35 N3 C30 178.8(3) N4 C35 N3 C36 171.6(3) S1 C35 N3 C36 -9.3(6) C31 C30 N3 C35 1.0(4) P1 C30 N3 C35 -177.4(3) C31 C30 N3 C36 -170.8(3) P1 C30 N3 C36 10.8(5) C35 N3 C36 C37 -98.7(15) C30 N3 C36 C37 71.8(15) C35 N3 C36 C37A -104(2) C30 N3 C36 C37A 66(2) N3 C36 C37 C38 62(3) C36 C37 C38 C39 -178(2) N3 C36 C37A C38A 57(6) C36 C37A C38A C39A -66(7) C35 N4 C40 C41 86.2(4) C31 N4 C40 C41 -92.1(4) N4 C40 C41 C42 177.4(4) C40 C41 C42 C43 179.8(5) C34 N5 C44 C45A -70.1(10) C32 N5 C44 C45A 100.2(9) C34 N5 C44 C45 -98.2(5) C32 N5 C44 C45 72.1(5) N5 C44 C45 C46 58.7(8) C44 C45 C46 C47 -175.6(6) N5 C44 C45A C46A -52(2) C44 C45A C46A C47 169.0(16) C34 N6 C48 C49 71.6(4) C33 N6 C48 C49 -99.3(4) N6 C48 C49 C50 -174.7(4) C48 C49 C50 C51 177.7(5)