#------------------------------------------------------------------------------ #$Date: 2020-09-05 02:46:25 +0300 (Sat, 05 Sep 2020) $ #$Revision: 255905 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705354.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_7705354 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 'C55 H78 B Cl Ga N4 O Sb' _chemical_formula_weight 1048.94 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _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 90 _cell_angle_beta 99.737(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 19.112(3) _cell_length_b 13.617(2) _cell_length_c 21.170(4) _cell_measurement_reflns_used 9393 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 29.06 _cell_measurement_theta_min 2.39 _cell_volume 5430.1(16) _computing_cell_refinement 'BRUKER APEX3(v2019.1-0)' _computing_data_collection 'BRUKER APEX3(v2019.1-0)' _computing_data_reduction 'BRUKER APEX3(v2019.1-0)' _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 APEX3(v2019.1-0)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 512 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.995 _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 0.0773 _diffrn_reflns_av_unetI/netI 0.0413 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 170987 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.774 _diffrn_reflns_theta_min 2.000 _exptl_absorpt_coefficient_mu 1.083 _exptl_absorpt_correction_T_max 0.75 _exptl_absorpt_correction_T_min 0.65 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS R.H. Blessing, Acta Cryst. (1995) A51 33-38 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.283 _exptl_crystal_description needle _exptl_crystal_F_000 2192 _exptl_crystal_size_max 0.420 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.982 _refine_diff_density_min -0.739 _refine_diff_density_rms 0.086 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 599 _refine_ls_number_reflns 16905 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.053 _refine_ls_R_factor_all 0.0639 _refine_ls_R_factor_gt 0.0367 _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^)+(0.0297P)^2^+3.5586P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0690 _refine_ls_wR_factor_ref 0.0782 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12697 _reflns_number_total 16905 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt01937b2.cif _cod_data_source_block ch_392m _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_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7705354 _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 0.659 _shelx_estimated_absorpt_t_max 0.899 _shelx_res_file ; TITL ch_392m in P2(1)/c ch_392m.res created by SHELXL-2017/1 at 10:32:48 on 21-Feb-2020 CELL 0.71073 19.11220 13.61720 21.16970 90.0000 99.7368 90.0000 ZERR 4.00000 0.00320 0.00230 0.00350 0.0000 0.0026 0.0000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H B Cl Ga N O Sb UNIT 220 312 4 4 4 16 4 4 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.140 SIZE 0.42 0.12 0.10 L.S. 16 ACTA FMAP 2 PLAN 20 OMIT 0 0 2 OMIT 1 0 0 DFIX 1.7 sb1 h1 ! 1.63 ohne WGHT 0.029700 3.558600 FVAR 0.06847 SB1 8 0.314387 0.655035 0.065085 11.00000 0.01680 0.01344 = 0.02812 -0.00517 0.00543 -0.00363 GA1 5 0.203375 0.542893 0.066425 11.00000 0.01343 0.01211 = 0.01281 -0.00158 0.00176 -0.00082 CL1 4 0.112534 0.612001 0.100738 11.00000 0.02662 0.02748 = 0.02301 0.00081 0.00956 0.01068 O1 7 0.267830 0.777913 0.087952 11.00000 0.01756 0.01360 = 0.02612 -0.00383 -0.00386 0.00083 N1 6 0.216817 0.418923 0.113299 11.00000 0.01412 0.01274 = 0.01345 -0.00044 0.00069 -0.00034 N2 6 0.169868 0.487410 -0.017533 11.00000 0.01313 0.01440 = 0.01222 -0.00094 0.00158 -0.00245 N3 6 0.359794 0.862232 0.171902 11.00000 0.01324 0.01188 = 0.01518 -0.00127 0.00078 0.00031 N4 6 0.258102 0.945273 0.131358 11.00000 0.01368 0.01510 = 0.01445 -0.00149 0.00076 0.00070 C1 1 0.181397 0.339201 0.089295 11.00000 0.01511 0.01574 = 0.01664 -0.00085 0.00393 0.00051 C2 1 0.139786 0.334707 0.027851 11.00000 0.01605 0.01544 = 0.01971 -0.00190 0.00118 -0.00508 AFIX 43 H2 2 0.109335 0.279325 0.019948 11.00000 -1.20000 AFIX 0 C3 1 0.137074 0.400320 -0.023040 11.00000 0.01226 0.01827 = 0.01757 -0.00290 0.00223 -0.00180 C4 1 0.183796 0.246340 0.128403 11.00000 0.02287 0.01625 = 0.02277 0.00169 -0.00092 -0.00359 AFIX 137 H4A 2 0.190591 0.189823 0.101427 11.00000 -1.50000 H4B 2 0.139068 0.238865 0.144723 11.00000 -1.50000 H4C 2 0.223289 0.249982 0.164477 11.00000 -1.50000 AFIX 0 C5 1 0.095431 0.369784 -0.087199 11.00000 0.02398 0.02735 = 0.01756 -0.00270 -0.00031 -0.00928 AFIX 137 H5A 2 0.123833 0.382124 -0.120826 11.00000 -1.50000 H5B 2 0.051315 0.407777 -0.096140 11.00000 -1.50000 H5C 2 0.084148 0.299654 -0.086220 11.00000 -1.50000 AFIX 0 C6 1 0.260223 0.415775 0.176509 11.00000 0.01493 0.01246 = 0.01503 0.00005 -0.00052 -0.00128 C7 1 0.334461 0.404353 0.180832 11.00000 0.01686 0.01385 = 0.01953 -0.00108 0.00183 0.00044 C8 1 0.375851 0.398477 0.241809 11.00000 0.01600 0.02207 = 0.02419 -0.00047 -0.00377 0.00327 AFIX 43 H8 2 0.425755 0.390103 0.245823 11.00000 -1.20000 AFIX 0 C9 1 0.345285 0.404662 0.296365 11.00000 0.02455 0.02665 = 0.01728 0.00065 -0.00511 0.00246 AFIX 43 H9 2 0.374072 0.399311 0.337446 11.00000 -1.20000 AFIX 0 C10 1 0.273060 0.418591 0.291272 11.00000 0.02388 0.02519 = 0.01461 0.00098 0.00154 -0.00073 AFIX 43 H10 2 0.252897 0.424256 0.329164 11.00000 -1.20000 AFIX 0 C11 1 0.228844 0.424561 0.231595 11.00000 0.01814 0.01747 = 0.01612 0.00080 0.00099 -0.00222 C12 1 0.369161 0.392166 0.121613 11.00000 0.01492 0.02365 = 0.02148 -0.00085 0.00152 0.00318 AFIX 13 H12 2 0.339046 0.427501 0.085444 11.00000 -1.20000 AFIX 0 C13 1 0.370631 0.283772 0.103291 11.00000 0.02645 0.03228 = 0.03833 -0.01672 0.00896 -0.00174 AFIX 137 H13A 2 0.322006 0.258277 0.094429 11.00000 -1.50000 H13B 2 0.398166 0.246744 0.138727 11.00000 -1.50000 H13C 2 0.392664 0.276758 0.064962 11.00000 -1.50000 AFIX 0 C14 1 0.444089 0.435488 0.129375 11.00000 0.01810 0.03083 = 0.03381 -0.00199 0.00484 0.00008 AFIX 137 H14A 2 0.460297 0.435107 0.087862 11.00000 -1.50000 H14B 2 0.476456 0.395953 0.160140 11.00000 -1.50000 H14C 2 0.443454 0.503122 0.145089 11.00000 -1.50000 AFIX 0 C15 1 0.149602 0.438230 0.230469 11.00000 0.01720 0.03634 = 0.01467 -0.00031 0.00289 -0.00219 AFIX 13 H15 2 0.125202 0.436886 0.184801 11.00000 -1.20000 AFIX 0 C16 1 0.119096 0.354625 0.266618 11.00000 0.02950 0.05551 = 0.02378 0.00416 0.00715 -0.01342 AFIX 137 H16A 2 0.067433 0.361739 0.261695 11.00000 -1.50000 H16B 2 0.139855 0.357693 0.312189 11.00000 -1.50000 H16C 2 0.130592 0.291250 0.248967 11.00000 -1.50000 AFIX 0 C17 1 0.134198 0.537401 0.259403 11.00000 0.02412 0.04874 = 0.02280 -0.00555 0.00290 0.00926 AFIX 137 H17A 2 0.155050 0.590187 0.237172 11.00000 -1.50000 H17B 2 0.154938 0.538411 0.305019 11.00000 -1.50000 H17C 2 0.082751 0.547050 0.254526 11.00000 -1.50000 AFIX 0 C18 1 0.184285 0.539077 -0.073497 11.00000 0.01626 0.01738 = 0.01387 -0.00170 0.00269 -0.00395 C19 1 0.242318 0.508061 -0.101772 11.00000 0.02191 0.02208 = 0.01903 -0.00156 0.00667 0.00080 C20 1 0.258143 0.561007 -0.153804 11.00000 0.02540 0.03183 = 0.02278 0.00154 0.01115 -0.00169 AFIX 43 H20 2 0.296338 0.540286 -0.174071 11.00000 -1.20000 AFIX 0 C21 1 0.219418 0.643095 -0.176570 11.00000 0.02958 0.03169 = 0.02176 0.00773 0.00739 -0.00596 AFIX 43 H21 2 0.231303 0.678658 -0.211886 11.00000 -1.20000 AFIX 0 C22 1 0.163366 0.673280 -0.147811 11.00000 0.02392 0.02505 = 0.02500 0.00762 0.00170 -0.00088 AFIX 43 H22 2 0.137218 0.730108 -0.163477 11.00000 -1.20000 AFIX 0 C23 1 0.144366 0.621960 -0.096184 11.00000 0.01500 0.02146 = 0.01834 0.00063 0.00052 -0.00224 C24 1 0.288322 0.420104 -0.077726 11.00000 0.02991 0.03064 = 0.02814 0.00413 0.01664 0.00867 AFIX 13 H24 2 0.271316 0.393699 -0.038924 11.00000 -1.20000 AFIX 0 C25 1 0.281736 0.338106 -0.127966 11.00000 0.03261 0.02521 = 0.06192 -0.00880 0.01748 -0.00074 AFIX 137 H25A 2 0.231973 0.317794 -0.138985 11.00000 -1.50000 H25B 2 0.310733 0.281871 -0.110546 11.00000 -1.50000 H25C 2 0.298289 0.362215 -0.166494 11.00000 -1.50000 AFIX 0 C26 1 0.366481 0.449332 -0.058131 11.00000 0.03389 0.03926 = 0.03339 -0.01134 0.00185 0.01423 AFIX 137 H26A 2 0.385304 0.471294 -0.096035 11.00000 -1.50000 H26B 2 0.393794 0.392601 -0.039103 11.00000 -1.50000 H26C 2 0.370287 0.502776 -0.026732 11.00000 -1.50000 AFIX 0 C27 1 0.080066 0.655807 -0.068445 11.00000 0.01827 0.03145 = 0.02325 0.00571 0.00357 0.00627 AFIX 13 H27 2 0.073579 0.609607 -0.033173 11.00000 -1.20000 AFIX 0 C28 1 0.013103 0.651083 -0.119703 11.00000 0.01934 0.06895 = 0.03261 0.01252 0.00110 0.00874 AFIX 137 H28A 2 0.017491 0.697585 -0.154148 11.00000 -1.50000 H28B 2 -0.028428 0.668205 -0.100429 11.00000 -1.50000 H28C 2 0.007435 0.584441 -0.137301 11.00000 -1.50000 AFIX 0 C29 1 0.090865 0.759244 -0.039811 11.00000 0.04582 0.02974 = 0.03827 0.00487 0.01390 0.01581 AFIX 137 H29A 2 0.096816 0.806082 -0.073648 11.00000 -1.50000 H29B 2 0.133324 0.760015 -0.006581 11.00000 -1.50000 H29C 2 0.049355 0.777738 -0.020905 11.00000 -1.50000 AFIX 0 C30 1 0.360507 0.955121 0.200932 11.00000 0.01935 0.01606 = 0.01508 -0.00456 -0.00032 -0.00055 AFIX 43 H30 2 0.397577 0.979554 0.232646 11.00000 -1.20000 AFIX 0 C31 1 0.300663 1.004354 0.177003 11.00000 0.02129 0.01455 = 0.01614 -0.00343 0.00230 0.00160 AFIX 43 H31 2 0.289093 1.068760 0.189074 11.00000 -1.20000 AFIX 0 C32 1 0.420068 0.798244 0.183544 11.00000 0.01189 0.01361 = 0.01580 -0.00099 -0.00118 -0.00140 C33 1 0.430823 0.740522 0.239258 11.00000 0.01588 0.01421 = 0.01727 -0.00019 0.00109 -0.00351 C34 1 0.489855 0.678185 0.249608 11.00000 0.02163 0.01791 = 0.02119 0.00518 -0.00071 0.00088 AFIX 43 H34 2 0.498501 0.638870 0.287193 11.00000 -1.20000 AFIX 0 C35 1 0.535680 0.673176 0.205802 11.00000 0.01631 0.01825 = 0.03134 0.00188 -0.00034 0.00329 AFIX 43 H35 2 0.575805 0.631006 0.213741 11.00000 -1.20000 AFIX 0 C36 1 0.523602 0.729300 0.150196 11.00000 0.01528 0.01958 = 0.02164 -0.00183 0.00341 -0.00035 AFIX 43 H36 2 0.555124 0.724155 0.120136 11.00000 -1.20000 AFIX 0 C37 1 0.465767 0.793119 0.137945 11.00000 0.01458 0.01378 = 0.01532 -0.00171 0.00020 -0.00316 C38 1 0.376961 0.740816 0.284628 11.00000 0.01977 0.01772 = 0.01919 0.00395 0.00378 -0.00184 AFIX 13 H38 2 0.356624 0.808482 0.284593 11.00000 -1.20000 AFIX 0 C39 1 0.316076 0.670081 0.259694 11.00000 0.02339 0.02272 = 0.03831 -0.00064 0.00889 -0.00571 AFIX 137 H39A 2 0.290333 0.694124 0.218627 11.00000 -1.50000 H39B 2 0.283551 0.666192 0.290772 11.00000 -1.50000 H39C 2 0.335443 0.604735 0.253752 11.00000 -1.50000 AFIX 0 C40 1 0.408607 0.714558 0.353947 11.00000 0.03020 0.04440 = 0.02179 0.01005 0.00558 -0.00286 AFIX 137 H40A 2 0.423012 0.645404 0.356214 11.00000 -1.50000 H40B 2 0.372963 0.725394 0.381496 11.00000 -1.50000 H40C 2 0.450092 0.756079 0.368473 11.00000 -1.50000 AFIX 0 C41 1 0.451466 0.853447 0.076544 11.00000 0.01484 0.01966 = 0.01590 0.00155 0.00111 -0.00424 AFIX 13 H41 2 0.399031 0.851973 0.061214 11.00000 -1.20000 AFIX 0 C42 1 0.472514 0.961888 0.088134 11.00000 0.02442 0.01969 = 0.02550 0.00437 0.00269 -0.00321 AFIX 137 H42A 2 0.458440 0.999136 0.048407 11.00000 -1.50000 H42B 2 0.524026 0.966696 0.101704 11.00000 -1.50000 H42C 2 0.448478 0.988876 0.121669 11.00000 -1.50000 AFIX 0 C43 1 0.486567 0.811682 0.022439 11.00000 0.02942 0.03043 = 0.02019 -0.00023 0.00826 -0.00322 AFIX 137 H43A 2 0.474046 0.742169 0.016103 11.00000 -1.50000 H43B 2 0.538232 0.818175 0.033814 11.00000 -1.50000 H43C 2 0.469884 0.847977 -0.017225 11.00000 -1.50000 AFIX 0 C44 1 0.196704 0.983994 0.090772 11.00000 0.01579 0.01128 = 0.01839 -0.00136 0.00031 0.00059 C45 1 0.132316 0.992256 0.113839 11.00000 0.01742 0.01326 = 0.02357 -0.00238 0.00351 -0.00120 C46 1 0.074640 1.034635 0.073936 11.00000 0.01490 0.01907 = 0.03603 -0.00544 0.00168 0.00060 AFIX 43 H46 2 0.030981 1.042522 0.089154 11.00000 -1.20000 AFIX 0 C47 1 0.079846 1.065315 0.012756 11.00000 0.02071 0.01748 = 0.03149 -0.00214 -0.00774 0.00162 AFIX 43 H47 2 0.039950 1.093827 -0.013762 11.00000 -1.20000 AFIX 0 C48 1 0.143078 1.054549 -0.009898 11.00000 0.02595 0.02041 = 0.01949 0.00146 -0.00400 -0.00185 AFIX 43 H48 2 0.145893 1.074631 -0.052372 11.00000 -1.20000 AFIX 0 C49 1 0.202880 1.014717 0.028468 11.00000 0.01918 0.01934 = 0.01698 -0.00104 0.00005 -0.00238 C50 1 0.124083 0.954729 0.179733 11.00000 0.02125 0.02192 = 0.02688 -0.00065 0.01061 0.00052 AFIX 13 H50 2 0.171438 0.929483 0.200826 11.00000 -1.20000 AFIX 0 C51 1 0.072181 0.868731 0.173864 11.00000 0.06234 0.04156 = 0.04038 0.00471 0.01494 -0.02319 AFIX 137 H51A 2 0.025040 0.891145 0.153413 11.00000 -1.50000 H51B 2 0.069590 0.842952 0.216627 11.00000 -1.50000 H51C 2 0.088585 0.816872 0.147781 11.00000 -1.50000 AFIX 0 C52 1 0.102141 1.034741 0.222671 11.00000 0.07878 0.03916 = 0.03593 -0.00270 0.02586 0.01221 AFIX 137 H52A 2 0.136890 1.088266 0.226713 11.00000 -1.50000 H52B 2 0.100153 1.007399 0.265153 11.00000 -1.50000 H52C 2 0.055258 1.060059 0.203786 11.00000 -1.50000 AFIX 0 C53 1 0.272071 1.005487 0.002287 11.00000 0.01947 0.04289 = 0.01671 0.00469 0.00358 -0.00089 AFIX 13 H53 2 0.310409 0.988198 0.038865 11.00000 -1.20000 AFIX 0 C54 1 0.267811 0.923440 -0.046977 11.00000 0.04222 0.03316 = 0.03154 0.00692 0.01720 0.01050 AFIX 137 H54A 2 0.229804 0.937838 -0.083005 11.00000 -1.50000 H54B 2 0.257736 0.861153 -0.027128 11.00000 -1.50000 H54C 2 0.313147 0.918468 -0.062537 11.00000 -1.50000 AFIX 0 C55 1 0.292658 1.102633 -0.026281 11.00000 0.04267 0.04735 = 0.02507 -0.00869 0.01382 -0.02191 AFIX 137 H55A 2 0.339212 1.095647 -0.039344 11.00000 -1.50000 H55B 2 0.294813 1.154722 0.005934 11.00000 -1.50000 H55C 2 0.257108 1.119622 -0.063692 11.00000 -1.50000 AFIX 0 B1 3 0.293938 0.852626 0.126788 11.00000 0.01316 0.01584 = 0.01369 0.00097 0.00173 -0.00139 H1 2 0.348276 0.615572 0.139773 11.00000 0.18517 HKLF 4 REM ch_392m in P2(1)/c REM R1 = 0.0367 for 12697 Fo > 4sig(Fo) and 0.0639 for all 16905 data REM 599 parameters refined using 1 restraints END WGHT 0.0297 3.5586 REM Highest difference peak 0.982, deepest hole -0.739, 1-sigma level 0.086 Q1 1 0.3131 0.6523 0.0962 11.00000 0.05 0.98 Q2 1 0.3224 0.5934 0.0658 11.00000 0.05 0.83 Q3 1 0.3112 0.7143 0.0612 11.00000 0.05 0.83 Q4 1 0.3348 0.7055 0.0645 11.00000 0.05 0.77 Q5 1 0.2836 0.6121 0.0744 11.00000 0.05 0.76 Q6 1 0.3362 0.6108 0.0600 11.00000 0.05 0.75 Q7 1 0.2209 0.4838 0.0985 11.00000 0.05 0.59 Q8 1 0.2026 0.6034 0.0615 11.00000 0.05 0.57 Q9 1 0.2708 0.8953 0.1292 11.00000 0.05 0.49 Q10 1 0.3293 0.7130 0.0977 11.00000 0.05 0.48 Q11 1 0.2897 0.8159 0.0978 11.00000 0.05 0.48 Q12 1 0.3181 0.6591 0.0134 11.00000 0.05 0.48 Q13 1 0.1976 0.4966 0.0188 11.00000 0.05 0.48 Q14 1 0.2432 0.5852 0.0584 11.00000 0.05 0.48 Q15 1 0.1105 0.8471 0.1706 11.00000 0.05 0.47 Q16 1 0.2120 0.7668 0.0660 11.00000 0.05 0.47 Q17 1 0.2001 0.9998 0.0585 11.00000 0.05 0.46 Q18 1 0.2301 0.5886 -0.1708 11.00000 0.05 0.45 Q19 1 0.2012 0.4820 0.0675 11.00000 0.05 0.45 Q20 1 0.2272 0.6021 0.0938 11.00000 0.05 0.44 ; _shelx_res_checksum 92285 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sb1 Sb 0.31439(2) 0.65503(2) 0.06509(2) 0.01926(4) Uani 1 1 d D . . . . Ga1 Ga 0.20338(2) 0.54289(2) 0.06643(2) 0.01284(5) Uani 1 1 d . . . . . Cl1 Cl 0.11253(3) 0.61200(4) 0.10074(2) 0.02508(11) Uani 1 1 d . . . . . O1 O 0.26783(7) 0.77791(10) 0.08795(7) 0.0200(3) Uani 1 1 d . . . . . N1 N 0.21682(8) 0.41892(11) 0.11330(7) 0.0136(3) Uani 1 1 d . . . . . N2 N 0.16987(8) 0.48741(11) -0.01753(7) 0.0133(3) Uani 1 1 d . . . . . N3 N 0.35979(8) 0.86223(11) 0.17190(7) 0.0136(3) Uani 1 1 d . . . . . N4 N 0.25810(8) 0.94527(11) 0.13136(7) 0.0146(3) Uani 1 1 d . . . . . C1 C 0.18140(10) 0.33920(14) 0.08929(9) 0.0157(4) Uani 1 1 d . . . . . C2 C 0.13979(10) 0.33471(14) 0.02785(9) 0.0173(4) Uani 1 1 d . . . . . H2 H 0.109335 0.279325 0.019948 0.021 Uiso 1 1 calc R U . . . C3 C 0.13707(10) 0.40032(14) -0.02304(9) 0.0161(4) Uani 1 1 d . . . . . C4 C 0.18380(11) 0.24634(14) 0.12840(10) 0.0212(4) Uani 1 1 d . . . . . H4A H 0.190591 0.189823 0.101427 0.032 Uiso 1 1 calc R U . . . H4B H 0.139068 0.238865 0.144723 0.032 Uiso 1 1 calc R U . . . H4C H 0.223289 0.249982 0.164477 0.032 Uiso 1 1 calc R U . . . C5 C 0.09543(11) 0.36978(16) -0.08720(10) 0.0234(4) Uani 1 1 d . . . . . H5A H 0.123833 0.382124 -0.120826 0.035 Uiso 1 1 calc R U . . . H5B H 0.051315 0.407777 -0.096140 0.035 Uiso 1 1 calc R U . . . H5C H 0.084148 0.299654 -0.086220 0.035 Uiso 1 1 calc R U . . . C6 C 0.26022(10) 0.41578(13) 0.17651(9) 0.0145(3) Uani 1 1 d . . . . . C7 C 0.33446(10) 0.40435(14) 0.18083(9) 0.0169(4) Uani 1 1 d . . . . . C8 C 0.37585(11) 0.39848(15) 0.24181(10) 0.0216(4) Uani 1 1 d . . . . . H8 H 0.425755 0.390103 0.245823 0.026 Uiso 1 1 calc R U . . . C9 C 0.34528(11) 0.40466(16) 0.29636(10) 0.0238(4) Uani 1 1 d . . . . . H9 H 0.374072 0.399311 0.337446 0.029 Uiso 1 1 calc R U . . . C10 C 0.27306(11) 0.41859(16) 0.29127(10) 0.0214(4) Uani 1 1 d . . . . . H10 H 0.252897 0.424256 0.329164 0.026 Uiso 1 1 calc R U . . . C11 C 0.22884(10) 0.42456(14) 0.23160(9) 0.0175(4) Uani 1 1 d . . . . . C12 C 0.36916(10) 0.39217(15) 0.12161(10) 0.0202(4) Uani 1 1 d . . . . . H12 H 0.339046 0.427501 0.085444 0.024 Uiso 1 1 calc R U . . . C13 C 0.37063(13) 0.28377(17) 0.10329(12) 0.0319(5) Uani 1 1 d . . . . . H13A H 0.322006 0.258277 0.094429 0.048 Uiso 1 1 calc R U . . . H13B H 0.398166 0.246744 0.138727 0.048 Uiso 1 1 calc R U . . . H13C H 0.392664 0.276758 0.064962 0.048 Uiso 1 1 calc R U . . . C14 C 0.44409(11) 0.43549(17) 0.12937(12) 0.0275(5) Uani 1 1 d . . . . . H14A H 0.460297 0.435107 0.087862 0.041 Uiso 1 1 calc R U . . . H14B H 0.476456 0.395953 0.160140 0.041 Uiso 1 1 calc R U . . . H14C H 0.443454 0.503122 0.145089 0.041 Uiso 1 1 calc R U . . . C15 C 0.14960(11) 0.43823(17) 0.23047(10) 0.0227(4) Uani 1 1 d . . . . . H15 H 0.125202 0.436886 0.184801 0.027 Uiso 1 1 calc R U . . . C16 C 0.11910(13) 0.3546(2) 0.26662(11) 0.0360(6) Uani 1 1 d . . . . . H16A H 0.067433 0.361739 0.261695 0.054 Uiso 1 1 calc R U . . . H16B H 0.139855 0.357693 0.312189 0.054 Uiso 1 1 calc R U . . . H16C H 0.130592 0.291250 0.248967 0.054 Uiso 1 1 calc R U . . . C17 C 0.13420(12) 0.53740(19) 0.25940(11) 0.0320(5) Uani 1 1 d . . . . . H17A H 0.155050 0.590187 0.237172 0.048 Uiso 1 1 calc R U . . . H17B H 0.154938 0.538411 0.305019 0.048 Uiso 1 1 calc R U . . . H17C H 0.082751 0.547050 0.254526 0.048 Uiso 1 1 calc R U . . . C18 C 0.18428(10) 0.53908(14) -0.07350(9) 0.0158(4) Uani 1 1 d . . . . . C19 C 0.24232(11) 0.50806(15) -0.10177(10) 0.0206(4) Uani 1 1 d . . . . . C20 C 0.25814(12) 0.56101(17) -0.15380(10) 0.0258(5) Uani 1 1 d . . . . . H20 H 0.296338 0.540286 -0.174071 0.031 Uiso 1 1 calc R U . . . C21 C 0.21942(12) 0.64309(17) -0.17657(10) 0.0273(5) Uani 1 1 d . . . . . H21 H 0.231303 0.678658 -0.211886 0.033 Uiso 1 1 calc R U . . . C22 C 0.16337(12) 0.67328(16) -0.14781(10) 0.0249(4) Uani 1 1 d . . . . . H22 H 0.137218 0.730108 -0.163477 0.030 Uiso 1 1 calc R U . . . C23 C 0.14437(10) 0.62196(15) -0.09618(9) 0.0185(4) Uani 1 1 d . . . . . C24 C 0.28832(12) 0.42010(17) -0.07773(11) 0.0282(5) Uani 1 1 d . . . . . H24 H 0.271316 0.393699 -0.038924 0.034 Uiso 1 1 calc R U . . . C25 C 0.28174(14) 0.33811(18) -0.12797(14) 0.0388(6) Uani 1 1 d . . . . . H25A H 0.231973 0.317794 -0.138985 0.058 Uiso 1 1 calc R U . . . H25B H 0.310733 0.281871 -0.110546 0.058 Uiso 1 1 calc R U . . . H25C H 0.298289 0.362215 -0.166494 0.058 Uiso 1 1 calc R U . . . C26 C 0.36648(13) 0.44933(19) -0.05813(12) 0.0360(6) Uani 1 1 d . . . . . H26A H 0.385304 0.471294 -0.096035 0.054 Uiso 1 1 calc R U . . . H26B H 0.393794 0.392601 -0.039103 0.054 Uiso 1 1 calc R U . . . H26C H 0.370287 0.502776 -0.026732 0.054 Uiso 1 1 calc R U . . . C27 C 0.08007(11) 0.65581(17) -0.06844(10) 0.0243(4) Uani 1 1 d . . . . . H27 H 0.073579 0.609607 -0.033173 0.029 Uiso 1 1 calc R U . . . C28 C 0.01310(12) 0.6511(2) -0.11970(12) 0.0407(6) Uani 1 1 d . . . . . H28A H 0.017491 0.697585 -0.154148 0.061 Uiso 1 1 calc R U . . . H28B H -0.028428 0.668205 -0.100429 0.061 Uiso 1 1 calc R U . . . H28C H 0.007435 0.584441 -0.137301 0.061 Uiso 1 1 calc R U . . . C29 C 0.09086(15) 0.75924(18) -0.03981(13) 0.0372(6) Uani 1 1 d . . . . . H29A H 0.096816 0.806082 -0.073648 0.056 Uiso 1 1 calc R U . . . H29B H 0.133324 0.760015 -0.006581 0.056 Uiso 1 1 calc R U . . . H29C H 0.049355 0.777738 -0.020905 0.056 Uiso 1 1 calc R U . . . C30 C 0.36051(10) 0.95512(14) 0.20093(9) 0.0172(4) Uani 1 1 d . . . . . H30 H 0.397577 0.979554 0.232646 0.021 Uiso 1 1 calc R U . . . C31 C 0.30066(10) 1.00435(14) 0.17700(9) 0.0174(4) Uani 1 1 d . . . . . H31 H 0.289093 1.068760 0.189074 0.021 Uiso 1 1 calc R U . . . C32 C 0.42007(10) 0.79824(13) 0.18354(9) 0.0142(3) Uani 1 1 d . . . . . C33 C 0.43082(10) 0.74052(14) 0.23926(9) 0.0160(4) Uani 1 1 d . . . . . C34 C 0.48986(11) 0.67818(14) 0.24961(10) 0.0207(4) Uani 1 1 d . . . . . H34 H 0.498501 0.638870 0.287193 0.025 Uiso 1 1 calc R U . . . C35 C 0.53568(11) 0.67318(15) 0.20580(11) 0.0225(4) Uani 1 1 d . . . . . H35 H 0.575805 0.631006 0.213741 0.027 Uiso 1 1 calc R U . . . C36 C 0.52360(10) 0.72930(15) 0.15020(10) 0.0188(4) Uani 1 1 d . . . . . H36 H 0.555124 0.724155 0.120136 0.023 Uiso 1 1 calc R U . . . C37 C 0.46577(10) 0.79312(13) 0.13795(9) 0.0148(4) Uani 1 1 d . . . . . C38 C 0.37696(11) 0.74082(15) 0.28463(9) 0.0188(4) Uani 1 1 d . . . . . H38 H 0.356624 0.808482 0.284593 0.023 Uiso 1 1 calc R U . . . C39 C 0.31608(12) 0.67008(16) 0.25969(12) 0.0277(5) Uani 1 1 d . . . . . H39A H 0.290333 0.694124 0.218627 0.042 Uiso 1 1 calc R U . . . H39B H 0.283551 0.666192 0.290772 0.042 Uiso 1 1 calc R U . . . H39C H 0.335443 0.604735 0.253752 0.042 Uiso 1 1 calc R U . . . C40 C 0.40861(13) 0.71456(19) 0.35395(11) 0.0320(5) Uani 1 1 d . . . . . H40A H 0.423012 0.645404 0.356214 0.048 Uiso 1 1 calc R U . . . H40B H 0.372963 0.725394 0.381496 0.048 Uiso 1 1 calc R U . . . H40C H 0.450092 0.756079 0.368473 0.048 Uiso 1 1 calc R U . . . C41 C 0.45147(10) 0.85345(14) 0.07654(9) 0.0170(4) Uani 1 1 d . . . . . H41 H 0.399031 0.851973 0.061214 0.020 Uiso 1 1 calc R U . . . C42 C 0.47251(11) 0.96189(15) 0.08813(10) 0.0234(4) Uani 1 1 d . . . . . H42A H 0.458440 0.999136 0.048407 0.035 Uiso 1 1 calc R U . . . H42B H 0.524026 0.966696 0.101704 0.035 Uiso 1 1 calc R U . . . H42C H 0.448478 0.988876 0.121669 0.035 Uiso 1 1 calc R U . . . C43 C 0.48657(12) 0.81168(17) 0.02244(10) 0.0262(5) Uani 1 1 d . . . . . H43A H 0.474046 0.742169 0.016103 0.039 Uiso 1 1 calc R U . . . H43B H 0.538232 0.818175 0.033814 0.039 Uiso 1 1 calc R U . . . H43C H 0.469884 0.847977 -0.017225 0.039 Uiso 1 1 calc R U . . . C44 C 0.19670(10) 0.98399(13) 0.09077(9) 0.0155(4) Uani 1 1 d . . . . . C45 C 0.13232(10) 0.99226(14) 0.11384(10) 0.0181(4) Uani 1 1 d . . . . . C46 C 0.07464(11) 1.03464(15) 0.07394(11) 0.0236(4) Uani 1 1 d . . . . . H46 H 0.030981 1.042522 0.089154 0.028 Uiso 1 1 calc R U . . . C47 C 0.07985(11) 1.06532(15) 0.01276(11) 0.0246(5) Uani 1 1 d . . . . . H47 H 0.039950 1.093827 -0.013762 0.030 Uiso 1 1 calc R U . . . C48 C 0.14308(11) 1.05455(15) -0.00990(10) 0.0229(4) Uani 1 1 d . . . . . H48 H 0.145893 1.074631 -0.052372 0.027 Uiso 1 1 calc R U . . . C49 C 0.20288(11) 1.01472(15) 0.02847(9) 0.0188(4) Uani 1 1 d . . . . . C50 C 0.12408(11) 0.95473(15) 0.17973(10) 0.0226(4) Uani 1 1 d . . . . . H50 H 0.171438 0.929483 0.200826 0.027 Uiso 1 1 calc R U . . . C51 C 0.07218(17) 0.8687(2) 0.17386(14) 0.0474(7) Uani 1 1 d . . . . . H51A H 0.025040 0.891145 0.153413 0.071 Uiso 1 1 calc R U . . . H51B H 0.069590 0.842952 0.216627 0.071 Uiso 1 1 calc R U . . . H51C H 0.088585 0.816872 0.147781 0.071 Uiso 1 1 calc R U . . . C52 C 0.10214(18) 1.0347(2) 0.22267(13) 0.0494(8) Uani 1 1 d . . . . . H52A H 0.136890 1.088266 0.226713 0.074 Uiso 1 1 calc R U . . . H52B H 0.100153 1.007399 0.265153 0.074 Uiso 1 1 calc R U . . . H52C H 0.055258 1.060059 0.203786 0.074 Uiso 1 1 calc R U . . . C53 C 0.27207(11) 1.00549(18) 0.00229(10) 0.0263(5) Uani 1 1 d . . . . . H53 H 0.310409 0.988198 0.038865 0.032 Uiso 1 1 calc R U . . . C54 C 0.26781(14) 0.92344(18) -0.04698(12) 0.0344(6) Uani 1 1 d . . . . . H54A H 0.229804 0.937838 -0.083005 0.052 Uiso 1 1 calc R U . . . H54B H 0.257736 0.861153 -0.027128 0.052 Uiso 1 1 calc R U . . . H54C H 0.313147 0.918468 -0.062537 0.052 Uiso 1 1 calc R U . . . C55 C 0.29266(14) 1.1026(2) -0.02628(12) 0.0374(6) Uani 1 1 d . . . . . H55A H 0.339212 1.095647 -0.039344 0.056 Uiso 1 1 calc R U . . . H55B H 0.294813 1.154722 0.005934 0.056 Uiso 1 1 calc R U . . . H55C H 0.257108 1.119622 -0.063692 0.056 Uiso 1 1 calc R U . . . B1 B 0.29394(11) 0.85263(16) 0.12679(10) 0.0143(4) Uani 1 1 d . . . . . H1 H 0.348(3) 0.616(4) 0.1398(14) 0.19(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 0.01680(6) 0.01344(6) 0.02812(7) -0.00517(5) 0.00543(5) -0.00363(5) Ga1 0.01343(10) 0.01211(9) 0.01281(9) -0.00158(8) 0.00176(7) -0.00082(7) Cl1 0.0266(3) 0.0275(3) 0.0230(2) 0.0008(2) 0.0096(2) 0.0107(2) O1 0.0176(7) 0.0136(6) 0.0261(7) -0.0038(6) -0.0039(6) 0.0008(5) N1 0.0141(7) 0.0127(7) 0.0135(7) -0.0004(6) 0.0007(6) -0.0003(6) N2 0.0131(7) 0.0144(7) 0.0122(7) -0.0009(6) 0.0016(6) -0.0025(6) N3 0.0132(7) 0.0119(7) 0.0152(7) -0.0013(6) 0.0008(6) 0.0003(6) N4 0.0137(7) 0.0151(7) 0.0145(7) -0.0015(6) 0.0008(6) 0.0007(6) C1 0.0151(8) 0.0157(9) 0.0166(9) -0.0008(7) 0.0039(7) 0.0005(7) C2 0.0160(9) 0.0154(9) 0.0197(9) -0.0019(7) 0.0012(7) -0.0051(7) C3 0.0123(8) 0.0183(9) 0.0176(9) -0.0029(7) 0.0022(7) -0.0018(7) C4 0.0229(10) 0.0162(9) 0.0228(10) 0.0017(8) -0.0009(8) -0.0036(8) C5 0.0240(10) 0.0274(11) 0.0176(9) -0.0027(8) -0.0003(8) -0.0093(8) C6 0.0149(9) 0.0125(8) 0.0150(9) 0.0000(7) -0.0005(7) -0.0013(7) C7 0.0169(9) 0.0138(9) 0.0195(9) -0.0011(7) 0.0018(7) 0.0004(7) C8 0.0160(9) 0.0221(10) 0.0242(10) -0.0005(8) -0.0038(8) 0.0033(8) C9 0.0246(11) 0.0267(11) 0.0173(10) 0.0007(8) -0.0051(8) 0.0025(8) C10 0.0239(10) 0.0252(10) 0.0146(9) 0.0010(8) 0.0015(8) -0.0007(8) C11 0.0181(9) 0.0175(9) 0.0161(9) 0.0008(7) 0.0010(7) -0.0022(7) C12 0.0149(9) 0.0236(10) 0.0215(10) -0.0008(8) 0.0015(8) 0.0032(8) C13 0.0265(12) 0.0323(12) 0.0383(13) -0.0167(10) 0.0090(10) -0.0017(9) C14 0.0181(10) 0.0308(12) 0.0338(12) -0.0020(10) 0.0048(9) 0.0001(9) C15 0.0172(9) 0.0363(12) 0.0147(9) -0.0003(8) 0.0029(7) -0.0022(8) C16 0.0295(12) 0.0555(16) 0.0238(11) 0.0042(11) 0.0072(9) -0.0134(12) C17 0.0241(11) 0.0487(15) 0.0228(11) -0.0055(10) 0.0029(9) 0.0093(10) C18 0.0163(9) 0.0174(9) 0.0139(8) -0.0017(7) 0.0027(7) -0.0040(7) C19 0.0219(10) 0.0221(10) 0.0190(9) -0.0016(8) 0.0067(8) 0.0008(8) C20 0.0254(11) 0.0318(12) 0.0228(10) 0.0015(9) 0.0112(9) -0.0017(9) C21 0.0296(11) 0.0317(12) 0.0218(10) 0.0077(9) 0.0074(9) -0.0060(9) C22 0.0239(11) 0.0251(11) 0.0250(11) 0.0076(8) 0.0017(9) -0.0009(8) C23 0.0150(9) 0.0215(9) 0.0183(9) 0.0006(8) 0.0005(7) -0.0022(7) C24 0.0299(12) 0.0306(12) 0.0281(12) 0.0041(9) 0.0166(10) 0.0087(9) C25 0.0326(13) 0.0252(12) 0.0619(18) -0.0088(12) 0.0175(12) -0.0007(10) C26 0.0339(13) 0.0393(14) 0.0334(13) -0.0113(11) 0.0019(10) 0.0142(11) C27 0.0183(10) 0.0315(11) 0.0232(10) 0.0057(9) 0.0036(8) 0.0063(9) C28 0.0193(11) 0.0689(19) 0.0326(13) 0.0125(13) 0.0011(10) 0.0087(12) C29 0.0458(15) 0.0297(13) 0.0383(14) 0.0049(11) 0.0139(12) 0.0158(11) C30 0.0193(9) 0.0161(9) 0.0151(9) -0.0046(7) -0.0003(7) -0.0006(7) C31 0.0213(10) 0.0145(9) 0.0161(9) -0.0034(7) 0.0023(7) 0.0016(7) C32 0.0119(8) 0.0136(8) 0.0158(9) -0.0010(7) -0.0012(7) -0.0014(7) C33 0.0159(9) 0.0142(8) 0.0173(9) -0.0002(7) 0.0011(7) -0.0035(7) C34 0.0216(10) 0.0179(9) 0.0212(10) 0.0052(8) -0.0007(8) 0.0009(7) C35 0.0163(9) 0.0182(10) 0.0313(11) 0.0019(8) -0.0003(8) 0.0033(7) C36 0.0153(9) 0.0196(9) 0.0216(10) -0.0018(8) 0.0034(7) -0.0004(7) C37 0.0146(9) 0.0138(8) 0.0153(9) -0.0017(7) 0.0002(7) -0.0032(7) C38 0.0198(9) 0.0177(9) 0.0192(9) 0.0039(8) 0.0038(8) -0.0018(7) C39 0.0234(11) 0.0227(11) 0.0383(13) -0.0006(9) 0.0089(9) -0.0057(8) C40 0.0302(12) 0.0444(14) 0.0218(11) 0.0100(10) 0.0056(9) -0.0029(10) C41 0.0148(8) 0.0197(9) 0.0159(9) 0.0015(7) 0.0011(7) -0.0042(7) C42 0.0244(10) 0.0197(10) 0.0255(10) 0.0044(8) 0.0027(8) -0.0032(8) C43 0.0294(12) 0.0304(11) 0.0202(10) -0.0002(9) 0.0083(9) -0.0032(9) C44 0.0158(9) 0.0113(8) 0.0184(9) -0.0014(7) 0.0003(7) 0.0006(7) C45 0.0174(9) 0.0133(8) 0.0236(10) -0.0024(7) 0.0035(8) -0.0012(7) C46 0.0149(9) 0.0191(10) 0.0360(12) -0.0054(9) 0.0017(8) 0.0006(8) C47 0.0207(10) 0.0175(10) 0.0315(11) -0.0021(8) -0.0077(9) 0.0016(8) C48 0.0260(11) 0.0204(10) 0.0195(10) 0.0015(8) -0.0040(8) -0.0019(8) C49 0.0192(9) 0.0193(9) 0.0170(9) -0.0010(7) 0.0000(7) -0.0024(7) C50 0.0213(10) 0.0219(10) 0.0269(11) -0.0007(8) 0.0106(8) 0.0005(8) C51 0.0623(19) 0.0416(16) 0.0404(15) 0.0047(12) 0.0149(14) -0.0232(14) C52 0.079(2) 0.0392(15) 0.0359(14) -0.0027(12) 0.0259(15) 0.0122(15) C53 0.0195(10) 0.0429(13) 0.0167(9) 0.0047(9) 0.0036(8) -0.0009(9) C54 0.0422(14) 0.0332(13) 0.0315(12) 0.0069(10) 0.0172(11) 0.0105(11) C55 0.0427(15) 0.0473(15) 0.0251(12) -0.0087(11) 0.0138(11) -0.0219(12) B1 0.0132(9) 0.0158(9) 0.0137(9) 0.0010(8) 0.0017(7) -0.0014(8) 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' B B 0.0013 0.0007 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 O1 Sb1 Ga1 95.23(4) . . ? N2 Ga1 N1 97.10(6) . . ? N2 Ga1 Cl1 108.20(5) . . ? N1 Ga1 Cl1 104.18(5) . . ? N2 Ga1 Sb1 111.11(5) . . ? N1 Ga1 Sb1 118.19(5) . . ? Cl1 Ga1 Sb1 116.08(2) . . ? B1 O1 Sb1 130.29(13) . . ? C1 N1 C6 120.10(15) . . ? C1 N1 Ga1 119.69(13) . . ? C6 N1 Ga1 119.98(12) . . ? C3 N2 C18 120.81(15) . . ? C3 N2 Ga1 120.20(13) . . ? C18 N2 Ga1 118.90(12) . . ? C30 N3 C32 121.62(15) . . ? C30 N3 B1 108.18(15) . . ? C32 N3 B1 129.88(16) . . ? C31 N4 C44 121.44(15) . . ? C31 N4 B1 108.64(15) . . ? C44 N4 B1 129.05(15) . . ? N1 C1 C2 123.98(17) . . ? N1 C1 C4 120.47(17) . . ? C2 C1 C4 115.55(17) . . ? C3 C2 C1 128.92(18) . . ? N2 C3 C2 123.06(17) . . ? N2 C3 C5 119.34(17) . . ? C2 C3 C5 117.60(17) . . ? C11 C6 C7 121.35(17) . . ? C11 C6 N1 120.38(16) . . ? C7 C6 N1 118.27(16) . . ? C8 C7 C6 118.09(18) . . ? C8 C7 C12 119.78(18) . . ? C6 C7 C12 122.02(17) . . ? C9 C8 C7 121.01(19) . . ? C10 C9 C8 120.12(19) . . ? C9 C10 C11 121.50(19) . . ? C10 C11 C6 117.89(18) . . ? C10 C11 C15 117.96(18) . . ? C6 C11 C15 124.14(17) . . ? C7 C12 C13 110.09(17) . . ? C7 C12 C14 113.52(17) . . ? C13 C12 C14 110.02(17) . . ? C11 C15 C17 111.07(18) . . ? C11 C15 C16 111.17(19) . . ? C17 C15 C16 109.78(19) . . ? C23 C18 C19 121.15(18) . . ? C23 C18 N2 120.36(17) . . ? C19 C18 N2 118.35(17) . . ? C20 C19 C18 118.18(19) . . ? C20 C19 C24 118.81(18) . . ? C18 C19 C24 123.01(18) . . ? C21 C20 C19 121.3(2) . . ? C22 C21 C20 119.8(2) . . ? C21 C22 C23 121.3(2) . . ? C22 C23 C18 118.23(19) . . ? C22 C23 C27 119.00(19) . . ? C18 C23 C27 122.73(18) . . ? C19 C24 C25 111.5(2) . . ? C19 C24 C26 111.6(2) . . ? C25 C24 C26 109.80(18) . . ? C23 C27 C28 110.27(18) . . ? C23 C27 C29 111.57(19) . . ? C28 C27 C29 111.0(2) . . ? C31 C30 N3 109.78(16) . . ? C30 C31 N4 109.21(16) . . ? C33 C32 C37 121.90(17) . . ? C33 C32 N3 118.99(17) . . ? C37 C32 N3 119.08(16) . . ? C34 C33 C32 118.10(18) . . ? C34 C33 C38 121.08(17) . . ? C32 C33 C38 120.69(17) . . ? C35 C34 C33 120.73(18) . . ? C34 C35 C36 120.56(19) . . ? C35 C36 C37 120.85(18) . . ? C36 C37 C32 117.83(17) . . ? C36 C37 C41 121.12(17) . . ? C32 C37 C41 121.04(17) . . ? C33 C38 C40 113.84(17) . . ? C33 C38 C39 109.63(17) . . ? C40 C38 C39 109.68(17) . . ? C37 C41 C43 113.58(17) . . ? C37 C41 C42 112.16(16) . . ? C43 C41 C42 109.86(17) . . ? C45 C44 C49 121.32(18) . . ? C45 C44 N4 119.90(17) . . ? C49 C44 N4 118.78(17) . . ? C46 C45 C44 118.17(19) . . ? C46 C45 C50 120.09(18) . . ? C44 C45 C50 121.73(18) . . ? C47 C46 C45 121.2(2) . . ? C46 C47 C48 119.98(19) . . ? C47 C48 C49 121.2(2) . . ? C48 C49 C44 118.09(19) . . ? C48 C49 C53 119.77(18) . . ? C44 C49 C53 122.14(18) . . ? C45 C50 C52 112.92(19) . . ? C45 C50 C51 110.51(19) . . ? C52 C50 C51 110.9(2) . . ? C54 C53 C49 111.16(19) . . ? C54 C53 C55 110.54(18) . . ? C49 C53 C55 111.6(2) . . ? O1 B1 N4 124.60(17) . . ? O1 B1 N3 131.22(18) . . ? N4 B1 N3 104.19(16) . . ? 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 O1 1.9929(14) . ? Sb1 Ga1 2.6181(4) . ? Ga1 N2 1.9378(15) . ? Ga1 N1 1.9530(16) . ? Ga1 Cl1 2.2032(6) . ? O1 B1 1.350(2) . ? N1 C1 1.334(2) . ? N1 C6 1.451(2) . ? N2 C3 1.337(2) . ? N2 C18 1.444(2) . ? N3 C30 1.405(2) . ? N3 C32 1.432(2) . ? N3 B1 1.451(3) . ? N4 C31 1.406(2) . ? N4 C44 1.433(2) . ? N4 B1 1.447(3) . ? C1 C2 1.407(3) . ? C1 C4 1.508(3) . ? C2 C3 1.394(3) . ? C3 C5 1.512(3) . ? C6 C11 1.404(3) . ? C6 C7 1.415(3) . ? C7 C8 1.398(3) . ? C7 C12 1.523(3) . ? C8 C9 1.382(3) . ? C9 C10 1.379(3) . ? C10 C11 1.398(3) . ? C11 C15 1.522(3) . ? C12 C13 1.528(3) . ? C12 C14 1.532(3) . ? C15 C17 1.532(3) . ? C15 C16 1.540(3) . ? C18 C23 1.401(3) . ? C18 C19 1.411(3) . ? C19 C20 1.392(3) . ? C19 C24 1.522(3) . ? C20 C21 1.382(3) . ? C21 C22 1.381(3) . ? C22 C23 1.396(3) . ? C23 C27 1.520(3) . ? C24 C25 1.532(3) . ? C24 C26 1.534(3) . ? C27 C28 1.533(3) . ? C27 C29 1.534(3) . ? C30 C31 1.348(3) . ? C32 C33 1.403(3) . ? C32 C37 1.409(3) . ? C33 C34 1.399(3) . ? C33 C38 1.522(3) . ? C34 C35 1.381(3) . ? C35 C36 1.390(3) . ? C36 C37 1.395(3) . ? C37 C41 1.523(3) . ? C38 C40 1.532(3) . ? C38 C39 1.534(3) . ? C41 C43 1.531(3) . ? C41 C42 1.539(3) . ? C44 C45 1.403(3) . ? C44 C49 1.408(3) . ? C45 C46 1.395(3) . ? C45 C50 1.519(3) . ? C46 C47 1.380(3) . ? C47 C48 1.381(3) . ? C48 C49 1.395(3) . ? C49 C53 1.523(3) . ? C50 C52 1.523(3) . ? C50 C51 1.526(3) . ? C53 C54 1.521(3) . ? C53 C55 1.533(3) . ?