#------------------------------------------------------------------------------ #$Date: 2018-11-09 02:04:44 +0200 (Fri, 09 Nov 2018) $ #$Revision: 211865 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/80/7048009.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_7048009 loop_ _publ_author_name 'LaPierre, Etienne A.' 'Piers, Warren' 'Gendy, Chris' _publ_section_title ; Redox--state Dependent Activation of Silanes and Ammonia with Reverse Polarity (PCcarbeneP)Ni Complexes: Electrophilic vs. Nucleophilic Carbenes ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C8DT04409K _journal_year 2018 _chemical_formula_moiety 'C31 H49 Br Ni P3, F6 Sb [+ solvent]' _chemical_formula_sum 'C31 H49 Br F6 Ni P3 Sb' _chemical_formula_weight 888.98 _space_group_crystal_system orthorhombic _space_group_IT_number 43 _space_group_name_Hall 'F 2 -2d' _space_group_name_H-M_alt 'F d d 2' _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2018-08-22 deposited with the CCDC. 2018-11-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 38.776(8) _cell_length_b 51.519(10) _cell_length_c 9.2266(18) _cell_measurement_reflns_used 9988 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 25.71 _cell_measurement_theta_min 2.56 _cell_volume 18432(6) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'LinXTL v. 5.9.1 (Spasyuk, 2009)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.986 _diffrn_measured_fraction_theta_max 0.986 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0774 _diffrn_reflns_av_unetI/netI 0.0726 _diffrn_reflns_Laue_measured_fraction_full 0.986 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 46 _diffrn_reflns_limit_h_min -46 _diffrn_reflns_limit_k_max 60 _diffrn_reflns_limit_k_min -47 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 32766 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 2.594 _exptl_absorpt_coefficient_mu 2.007 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6296 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Sadabs (Sheldrick, 1996)' _exptl_crystal_colour Orange _exptl_crystal_density_diffrn 1.281 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Needle _exptl_crystal_F_000 7168 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.642 _refine_diff_density_min -0.364 _refine_diff_density_rms 0.079 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.010(16) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 402 _refine_ls_number_reflns 7965 _refine_ls_number_restraints 400 _refine_ls_restrained_S_all 1.017 _refine_ls_R_factor_all 0.0552 _refine_ls_R_factor_gt 0.0400 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.7997P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0825 _refine_ls_wR_factor_ref 0.0961 _reflns_Friedel_coverage 0.877 _reflns_Friedel_fraction_full 0.993 _reflns_Friedel_fraction_max 0.993 _reflns_number_gt 6611 _reflns_number_total 7965 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8dt04409k2.cif _cod_data_source_block new_a _cod_database_code 7048009 _shelx_shelxl_version_number 2014/7 _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_res_file ; new_a.res created by SHELXL-2014/7 TITL new_a.res in Fdd2 CELL 0.71073 38.7757 51.5188 9.2266 90.000 90.000 90.000 ZERR 16.000 0.0078 0.0103 0.0018 0.000 0.000 0.000 LATT -4 SYMM -X, -Y, Z SYMM 1/4+X, 1/4-Y, 1/4+Z SYMM 1/4-X, 1/4+Y, 1/4+Z SFAC C H F P NI BR SB UNIT 496 784 96 48 16 16 16 OMIT 3 13 1 OMIT 30 22 4 OMIT 2 12 0 OMIT 6 2 -8 OMIT 7 1 -3 OMIT 1 21 -1 OMIT 4 26 2 OMIT 1 27 -3 OMIT 5 13 -3 OMIT 3 47 3 OMIT 5 37 -1 OMIT 4 36 -6 OMIT 26 40 4 OMIT 22 10 0 OMIT 5 37 1 OMIT 5 3 -3 OMIT 1 51 -1 OMIT 12 22 -2 OMIT 10 8 -4 OMIT 6 20 -2 OMIT 6 12 10 OMIT 4 22 -2 OMIT 6 8 2 OMIT 2 24 0 OMIT 31 13 5 OMIT 2 16 2 OMIT 12 10 0 OMIT 6 20 10 OMIT 1 9 1 OMIT 1 27 3 OMIT 4 16 0 OMIT 10 16 0 OMIT 2 14 2 OMIT 2 16 -2 OMIT 6 6 0 OMIT 0 16 0 OMIT 1 19 -1 OMIT 1 13 1 OMIT 2 18 -2 OMIT 3 13 -1 OMIT 4 18 0 OMIT 2 14 -2 OMIT 2 10 0 OMIT 2 18 0 OMIT 2 2 0 OMIT 3 5 1 OMIT 4 12 0 OMIT 0 4 0 OMIT 2 4 0 OMIT 10 2 0 OMIT -10 8 4 OMIT 4 -10 2 OMIT 6 -8 2 OMIT -5 5 3 OMIT 14 18 4 OMIT 1 13 -1 OMIT -2 16 -2 OMIT -6 -8 -2 OMIT -1 -9 -3 OMIT 5 -13 5 OMIT -10 -8 -4 OMIT 19 3 3 OMIT 2 -4 -2 OMIT 4 14 2 OMIT -4 10 2 OMIT 9 -5 -1 OMIT 4 10 2 OMIT -4 -16 0 OMIT -2 4 -2 OMIT 6 -8 -2 OMIT -6 -10 0 OMIT -1 -13 -1 OMIT -1 11 1 OMIT 12 14 -2 OMIT -10 -8 4 OMIT -4 -10 2 OMIT -2 -18 0 OMIT -4 -16 0 OMIT -4 -12 0 OMIT 10 -2 0 OMIT -3 5 1 OMIT 1 -3 -1 OMIT -1 -3 1 OMIT -1 3 -1 OMIT -1 3 1 OMIT -1 -3 -1 OMIT 1 -3 1 OMIT -4 -2 0 OMIT -1 1 1 OMIT 3 -1 1 OMIT -1 -1 1 OMIT 1 -1 -1 OMIT -3 -1 -1 OMIT -3 1 -1 OMIT 3 -1 -1 OMIT 1 -1 1 OMIT -1 1 -1 OMIT 4 4 0 OMIT 10 6 0 OMIT 9 17 -3 OMIT 4 22 2 OMIT 6 8 -2 OMIT 5 11 -3 OMIT 12 4 0 OMIT 10 14 -2 OMIT 5 11 -1 OMIT 11 19 -3 OMIT 5 11 1 OMIT 18 6 0 OMIT 7 17 1 OMIT 9 17 3 OMIT 7 1 -1 OMIT 7 1 1 OMIT 7 17 -1 OMIT 7 3 1 OMIT 5 9 -1 OMIT 3 17 1 OMIT 5 9 1 OMIT 8 16 -2 OMIT 10 14 2 OMIT 5 11 3 OMIT 2 10 -2 OMIT 6 16 4 OMIT 6 10 0 OMIT 20 6 0 OMIT 8 0 0 OMIT 7 3 -1 OMIT 8 16 2 OMIT 3 17 -1 OMIT 2 10 2 OMIT 6 2 2 OMIT 5 1 1 OMIT 12 8 0 OMIT 2 4 2 OMIT 6 2 -2 OMIT 20 2 0 OMIT 6 6 2 OMIT 8 8 0 OMIT 6 6 -2 OMIT 1 3 1 OMIT 4 0 0 OMIT 1 3 -1 OMIT 3 1 -1 OMIT 3 1 1 OMIT 1 1 -1 OMIT 4 2 0 OMIT 1 1 1 OMIT -4.00 50.00 TWIN RIGU L.S. 50 ACTA BOND $H FMAP 2 PLAN 20 ABIN WGHT 0.042800 0.799700 BASF 0.00968 FVAR 0.06744 BR1 6 0.561261 0.221541 0.211069 11.00000 0.05141 0.03475 = 0.05738 -0.00048 -0.02048 -0.01152 C1 1 0.635241 0.278559 0.353514 11.00000 0.01932 0.01700 = 0.01932 0.00011 0.00165 0.00131 C2 1 0.656993 0.273115 0.481633 11.00000 0.01455 0.03020 = 0.02086 0.00141 0.00298 0.00219 C3 1 0.674985 0.292330 0.557086 11.00000 0.02067 0.03084 = 0.02373 -0.00312 -0.00343 0.00237 C4 1 0.670486 0.321534 0.527328 11.00000 0.03573 0.03132 = 0.04002 -0.00445 -0.00883 -0.00544 C5 1 0.639783 0.326250 0.423418 11.00000 0.02496 0.02011 = 0.03116 -0.00617 0.00477 0.00177 C6 1 0.621956 0.306910 0.355501 11.00000 0.02234 0.01639 = 0.02148 0.00099 0.00540 0.00095 C7 1 0.660402 0.247429 0.531515 11.00000 0.02285 0.02794 = 0.02445 0.00285 0.00271 0.00197 C8 1 0.682768 0.240674 0.639430 11.00000 0.03056 0.03277 = 0.03482 0.00611 -0.00339 0.01000 AFIX 43 H8 2 0.684583 0.223359 0.666877 11.00000 -1.20000 AFIX 0 C9 1 0.702371 0.258757 0.707261 11.00000 0.02708 0.04493 = 0.03973 0.00099 -0.00894 0.00718 AFIX 43 H9 2 0.718181 0.253939 0.778124 11.00000 -1.20000 AFIX 0 C10 1 0.698365 0.284448 0.668928 11.00000 0.03172 0.04861 = 0.02192 -0.00166 -0.01059 0.00309 AFIX 43 H10 2 0.711212 0.297019 0.717068 11.00000 -1.20000 AFIX 0 C11 1 0.591515 0.312803 0.281719 11.00000 0.02465 0.02348 = 0.02019 -0.00057 0.00034 0.00268 C12 1 0.581192 0.337944 0.261376 11.00000 0.03351 0.02432 = 0.03700 -0.00170 -0.00669 0.00782 AFIX 43 H12 2 0.561401 0.341711 0.208462 11.00000 -1.20000 AFIX 0 C13 1 0.601215 0.358016 0.322391 11.00000 0.03894 0.02784 = 0.05157 -0.00138 -0.00999 0.01274 AFIX 43 H13 2 0.594941 0.375222 0.307073 11.00000 -1.20000 AFIX 0 C14 1 0.629335 0.352554 0.402631 11.00000 0.03588 0.02596 = 0.04540 -0.00213 -0.00940 -0.00328 AFIX 43 H14 2 0.641954 0.365946 0.444532 11.00000 -1.20000 AFIX 0 C15 1 0.703755 0.332811 0.462032 11.00000 0.02961 0.04822 = 0.05404 -0.00261 -0.01038 -0.01071 AFIX 137 H15A 2 0.721127 0.333937 0.535897 11.00000 -1.50000 H15B 2 0.699196 0.349815 0.424039 11.00000 -1.50000 H15C 2 0.711712 0.321721 0.385396 11.00000 -1.50000 AFIX 0 C16 1 0.662418 0.335038 0.671362 11.00000 0.05903 0.04123 = 0.04156 -0.00931 -0.00927 0.00552 AFIX 137 H16A 2 0.639217 0.331051 0.700050 11.00000 -1.50000 H16B 2 0.664829 0.353468 0.659864 11.00000 -1.50000 H16C 2 0.678154 0.329053 0.744410 11.00000 -1.50000 AFIX 0 C17 1 0.606757 0.211293 0.602704 11.00000 0.04032 0.03346 = 0.03019 0.00749 0.00768 0.00554 AFIX 13 H17 2 0.623358 0.199569 0.648843 11.00000 -1.20000 AFIX 0 C18 1 0.597143 0.231303 0.717005 11.00000 0.07839 0.04766 = 0.04534 -0.00191 0.02600 -0.00135 AFIX 137 H18A 2 0.578824 0.242062 0.681095 11.00000 -1.50000 H18B 2 0.616867 0.241882 0.738589 11.00000 -1.50000 H18C 2 0.589672 0.222595 0.803466 11.00000 -1.50000 AFIX 0 C19 1 0.575658 0.194654 0.562990 11.00000 0.05302 0.07794 = 0.05029 -0.00411 0.01682 -0.01523 AFIX 137 H19A 2 0.566405 0.186821 0.649016 11.00000 -1.50000 H19B 2 0.582628 0.181325 0.496440 11.00000 -1.50000 H19C 2 0.558354 0.205337 0.518499 11.00000 -1.50000 AFIX 0 C20 1 0.654907 0.199174 0.360664 11.00000 0.04396 0.02687 = 0.02433 -0.00028 0.00424 0.01012 AFIX 13 H20 2 0.664092 0.206513 0.270595 11.00000 -1.20000 AFIX 0 C21 1 0.631139 0.175426 0.312038 11.00000 0.07808 0.04632 = 0.12797 -0.03237 -0.01218 0.00771 AFIX 137 H21A 2 0.644812 0.162980 0.260125 11.00000 -1.50000 H21B 2 0.612980 0.181661 0.250477 11.00000 -1.50000 H21C 2 0.621330 0.167352 0.396265 11.00000 -1.50000 AFIX 0 C22 1 0.684653 0.189485 0.439169 11.00000 0.06946 0.06042 = 0.05942 -0.01596 -0.00299 0.03608 AFIX 137 H22A 2 0.677225 0.181721 0.528455 11.00000 -1.50000 H22B 2 0.700080 0.203590 0.459658 11.00000 -1.50000 H22C 2 0.696339 0.176733 0.381348 11.00000 -1.50000 AFIX 0 C23 1 0.529581 0.284402 0.349945 11.00000 0.02324 0.04365 = 0.04627 -0.00132 0.00189 -0.00358 AFIX 13 H23 2 0.516663 0.268429 0.330450 11.00000 -1.20000 AFIX 0 C24 1 0.503993 0.307722 0.329797 11.00000 0.03109 0.06383 = 0.06330 -0.00640 0.00024 0.01812 AFIX 137 H24A 2 0.483278 0.304455 0.383780 11.00000 -1.50000 H24B 2 0.498451 0.309596 0.228930 11.00000 -1.50000 H24C 2 0.514595 0.323383 0.364354 11.00000 -1.50000 AFIX 0 C25 1 0.541003 0.283386 0.503381 11.00000 0.03298 0.11625 = 0.04358 0.01525 0.00801 0.01765 AFIX 137 H25A 2 0.555407 0.298093 0.523840 11.00000 -1.50000 H25B 2 0.553784 0.267697 0.519702 11.00000 -1.50000 H25C 2 0.521207 0.283712 0.565839 11.00000 -1.50000 AFIX 0 C26 1 0.549408 0.292956 0.045178 11.00000 0.03507 0.05087 = 0.03067 0.00058 -0.01109 0.00156 AFIX 13 H26 2 0.535846 0.308809 0.059210 11.00000 -1.20000 AFIX 0 C27 1 0.524441 0.272888 -0.010340 11.00000 0.06499 0.04253 = 0.05143 0.00241 -0.02693 0.00784 AFIX 137 H27A 2 0.512223 0.279729 -0.092376 11.00000 -1.50000 H27B 2 0.508312 0.268541 0.064774 11.00000 -1.50000 H27C 2 0.536875 0.257602 -0.038804 11.00000 -1.50000 AFIX 0 C28 1 0.576133 0.299557 -0.067556 11.00000 0.06287 0.05795 = 0.02691 0.00607 -0.01385 0.00559 AFIX 137 H28A 2 0.587260 0.283940 -0.099729 11.00000 -1.50000 H28B 2 0.592978 0.311042 -0.026312 11.00000 -1.50000 H28C 2 0.565183 0.307893 -0.148437 11.00000 -1.50000 AFIX 0 C29 1 0.668946 0.305261 0.099415 11.00000 0.04361 0.04604 = 0.03218 0.00854 0.01261 -0.00168 AFIX 137 H29A 2 0.680881 0.317145 0.161924 11.00000 -1.50000 H29B 2 0.646897 0.312387 0.073803 11.00000 -1.50000 H29C 2 0.682295 0.302476 0.013179 11.00000 -1.50000 AFIX 0 C30 1 0.647210 0.253403 0.055190 11.00000 0.04901 0.04078 = 0.02856 -0.00456 0.00608 0.00748 AFIX 137 H30A 2 0.624907 0.259067 0.022935 11.00000 -1.50000 H30B 2 0.645404 0.236261 0.095267 11.00000 -1.50000 H30C 2 0.662869 0.253178 -0.025392 11.00000 -1.50000 AFIX 0 C31 1 0.705173 0.263255 0.239844 11.00000 0.03134 0.04090 = 0.03724 0.00385 0.01547 0.00499 AFIX 137 H31A 2 0.719122 0.261685 0.154332 11.00000 -1.50000 H31B 2 0.702953 0.246568 0.285198 11.00000 -1.50000 H31C 2 0.715877 0.275157 0.306068 11.00000 -1.50000 AFIX 0 F1 3 0.767555 0.169873 0.924721 11.00000 0.04113 0.07735 = 0.08741 0.00121 0.00668 0.00628 F2 3 0.711950 0.183516 0.787107 11.00000 0.09510 0.06829 = 0.04140 -0.00482 -0.01894 0.00824 F3 3 0.744709 0.217767 0.946222 11.00000 0.09955 0.04478 = 0.05260 -0.00270 0.00579 -0.01619 F4 3 0.706509 0.152176 1.011862 11.00000 0.07225 0.06335 = 0.08639 0.01287 0.00341 -0.03405 F5 3 0.739534 0.187414 1.170517 11.00000 0.12372 0.12693 = 0.03796 0.00902 -0.01663 -0.04270 F6 3 0.684722 0.201111 1.019595 11.00000 0.06736 0.11856 = 0.09440 -0.02514 0.01431 0.02337 NI1 5 0.599910 0.252267 0.303372 11.00000 0.02231 0.01982 = 0.02229 -0.00088 -0.00200 -0.00086 P1 4 0.629218 0.225529 0.444647 11.00000 0.02647 0.02054 = 0.02427 0.00163 0.00305 0.00222 P3 4 0.662957 0.275214 0.190792 11.00000 0.02573 0.02797 = 0.02543 -0.00004 0.00435 0.00304 P2 4 0.567358 0.284673 0.226951 11.00000 0.01986 0.02655 = 0.03045 -0.00081 -0.00608 0.00042 SB1 7 0.725685 0.184681 0.977495 11.00000 0.02559 0.03712 = 0.02979 0.00271 0.00182 -0.00571 HKLF 4 REM new_a.res in Fdd2 REM R1 = 0.0400 for 6611 Fo > 4sig(Fo) and 0.0552 for all 7965 data REM 402 parameters refined using 400 restraints END WGHT 0.0430 3.9177 REM Highest difference peak 0.642, deepest hole -0.364, 1-sigma level 0.079 Q1 1 0.7266 0.1668 0.9800 11.00000 0.05 0.64 Q2 1 0.7277 0.2043 1.0136 11.00000 0.05 0.52 Q3 1 0.7230 0.2055 0.9502 11.00000 0.05 0.51 Q4 1 0.5620 0.2015 0.2083 11.00000 0.05 0.38 Q5 1 0.5020 0.2996 0.3373 11.00000 0.05 0.36 Q6 1 0.5572 0.2040 0.2673 11.00000 0.05 0.36 Q7 1 0.5598 0.2419 0.2335 11.00000 0.05 0.36 Q8 1 0.7038 0.1860 0.9967 11.00000 0.05 0.35 Q9 1 0.5592 0.2400 0.1524 11.00000 0.05 0.34 Q10 1 0.5410 0.2775 0.4903 11.00000 0.05 0.33 Q11 1 0.6274 0.1868 0.2214 11.00000 0.05 0.33 Q12 1 0.6404 0.3253 0.7146 11.00000 0.05 0.32 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40 6 6 -1.30 -7.02 42 6 6 1.53 7.60 40 8 6 7.58 3.23 42 8 6 7.95 4.06 38 10 6 -0.53 -8.54 40 10 6 -6.02 -0.43 42 10 6 -1.52 -8.90 38 12 6 -11.56 -8.95 40 12 6 -3.43 0.59 42 12 6 -0.92 -4.12 38 14 6 8.31 2.64 40 14 6 8.37 6.19 42 14 6 0.61 5.13 38 16 6 2.31 1.37 40 16 6 -3.74 -0.95 42 16 6 -3.01 2.69 38 18 6 -8.03 5.29 40 18 6 -5.96 -9.74 36 20 6 5.00 13.24 38 20 6 6.49 5.35 40 20 6 5.95 -3.18 36 22 6 14.19 7.00 38 22 6 3.11 -3.76 40 22 6 3.89 9.38 36 24 6 -7.54 -11.47 38 24 6 -9.01 -5.60 40 24 6 -3.23 4.94 34 26 6 -16.06 0.09 36 26 6 -4.23 -4.76 38 26 6 -0.31 -0.79 34 28 6 17.98 0.20 36 28 6 4.43 6.14 38 28 6 6.16 2.18 32 30 6 -4.53 12.17 34 30 6 20.22 4.44 36 30 6 -2.59 6.00 32 32 6 10.75 11.61 34 32 6 -10.83 -3.44 36 32 6 -2.69 -0.28 30 34 6 -3.13 -4.18 32 34 6 2.72 -11.17 34 34 6 -16.73 -8.59 28 36 6 9.17 -12.74 30 36 6 -3.67 4.49 32 36 6 -3.65 -4.48 34 36 6 5.18 4.32 26 38 6 5.82 8.04 28 38 6 -8.13 8.78 30 38 6 1.72 12.55 32 38 6 0.24 3.14 26 40 6 -4.78 9.24 28 40 6 -7.36 0.06 30 40 6 3.40 -7.12 32 40 6 2.35 -1.59 24 42 6 1.47 -7.17 26 42 6 0.11 -8.71 28 42 6 6.43 -8.96 30 42 6 -3.09 -7.67 20 44 6 9.91 9.00 22 44 6 2.00 -0.56 24 44 6 15.39 2.26 26 44 6 0.40 -2.33 28 44 6 3.72 6.14 18 46 6 -7.48 2.41 20 46 6 -11.18 -6.79 22 46 6 8.05 -1.78 24 46 6 -1.48 5.51 26 46 6 -2.02 2.00 14 48 6 1.64 -7.71 16 48 6 9.61 2.84 18 48 6 -8.88 6.35 20 48 6 -8.28 -8.04 22 48 6 0.33 1.05 24 48 6 -7.96 -0.23 10 50 6 12.41 -3.26 12 50 6 0.31 1.79 14 50 6 -6.82 -5.26 16 50 6 -3.76 -3.77 18 50 6 2.72 2.05 20 50 6 6.13 1.97 22 50 6 -4.75 3.94 2 52 6 5.39 -1.97 4 52 6 -7.48 -1.25 6 52 6 10.29 -7.73 8 52 6 -4.56 -1.25 10 52 6 7.29 -2.03 12 52 6 -9.54 12.18 14 52 6 -1.00 5.84 16 52 6 -5.19 -3.13 18 52 6 5.41 -1.44 20 52 6 6.34 0.64 0 54 6 14.37 -4.16 2 54 6 -8.27 -4.22 4 54 6 16.52 -7.15 6 54 6 5.50 14.64 8 54 6 -10.31 11.09 10 54 6 -2.31 -0.80 12 54 6 1.15 2.15 14 54 6 2.11 5.09 16 54 6 0.53 1.11 2 56 6 -8.42 7.39 4 56 6 3.96 -3.84 6 56 6 -7.39 2.04 8 56 6 3.38 -2.92 10 56 6 -1.91 -0.83 12 56 6 6.96 -6.58 0 58 6 -8.77 -0.26 2 58 6 -0.34 1.60 4 58 6 -2.94 2.01 37 1 7 4.13 12.54 39 1 7 -4.90 4.08 41 1 7 -6.03 6.54 37 3 7 -7.10 1.32 39 3 7 5.40 -3.64 41 3 7 -7.13 -6.11 37 5 7 -3.97 -4.52 39 5 7 10.04 3.88 41 5 7 1.06 -2.83 37 7 7 1.84 -3.53 39 7 7 -0.03 4.43 35 9 7 -5.19 9.19 37 9 7 -1.00 -8.32 39 9 7 -7.50 -3.85 35 11 7 -14.99 -17.67 37 11 7 -1.38 10.80 39 11 7 -3.12 -2.97 35 13 7 3.76 -5.45 37 13 7 4.45 11.35 39 13 7 4.22 -3.06 35 15 7 1.55 9.26 37 15 7 2.35 -13.17 39 15 7 3.42 2.28 35 17 7 -0.41 8.91 37 17 7 -4.25 -9.41 39 17 7 -2.44 6.03 33 19 7 7.90 6.25 35 19 7 8.96 -1.82 37 19 7 -4.40 9.54 33 21 7 -0.66 4.79 35 21 7 -1.30 -9.50 37 21 7 0.42 7.46 33 23 7 -9.74 0.19 35 23 7 -8.30 -3.07 37 23 7 4.68 -4.76 31 25 7 -4.91 14.14 33 25 7 6.93 -1.28 35 25 7 2.05 4.61 31 27 7 11.89 0.05 33 27 7 3.92 -4.10 35 27 7 3.71 4.22 29 29 7 -6.26 -2.87 31 29 7 4.57 -11.80 33 29 7 -7.58 1.55 35 29 7 -2.28 -2.01 27 31 7 -1.46 -1.58 29 31 7 -2.54 7.67 31 31 7 -1.87 -5.75 33 31 7 -0.64 5.75 27 33 7 -8.79 -3.25 29 33 7 7.51 2.35 31 33 7 -4.22 4.13 25 35 7 -1.15 1.89 27 35 7 -0.74 -1.55 29 35 7 4.60 -2.97 31 35 7 -4.71 6.36 23 37 7 13.04 2.98 25 37 7 -6.32 0.51 27 37 7 6.47 3.18 29 37 7 -4.75 -2.39 21 39 7 3.76 10.96 23 39 7 0.35 5.21 25 39 7 -2.11 -3.26 27 39 7 1.75 1.29 29 39 7 -5.08 -0.76 19 41 7 5.60 -3.59 21 41 7 -3.07 -6.21 23 41 7 -13.21 -3.91 25 41 7 1.22 -1.10 27 41 7 -1.10 0.12 15 43 7 0.11 -4.75 17 43 7 -2.71 -8.13 19 43 7 9.32 17.37 21 43 7 -1.21 -5.35 23 43 7 0.08 -1.81 25 43 7 2.87 2.91 11 45 7 -6.78 -12.41 13 45 7 2.61 -2.85 15 45 7 4.10 10.42 17 45 7 -2.59 0.52 19 45 7 -4.25 5.55 21 45 7 1.64 1.20 23 45 7 8.65 2.13 5 47 7 -7.60 8.73 7 47 7 -22.21 -1.88 9 47 7 7.08 -8.72 11 47 7 -11.17 -15.31 13 47 7 -2.28 -3.20 15 47 7 -2.93 1.59 17 47 7 1.17 1.00 19 47 7 -7.59 -12.63 21 47 7 -2.15 -0.66 1 49 7 1.56 13.23 3 49 7 -5.51 9.74 5 49 7 -15.67 -13.13 7 49 7 9.06 -7.57 9 49 7 19.43 8.41 11 49 7 1.55 7.71 13 49 7 3.41 1.43 15 49 7 0.32 -2.81 17 49 7 3.80 4.82 1 51 7 4.88 2.61 3 51 7 1.95 12.55 5 51 7 1.58 -6.61 7 51 7 6.30 1.53 9 51 7 -8.67 9.00 11 51 7 5.99 4.95 13 51 7 -0.19 -1.17 15 51 7 0.64 -0.05 1 53 7 4.49 -7.07 3 53 7 2.06 -1.65 5 53 7 8.07 4.21 7 53 7 -1.98 -0.48 9 53 7 -10.99 -5.03 32 0 8 6.31 13.81 36 0 8 -0.11 13.18 32 2 8 0.86 24.64 34 2 8 -6.22 -8.08 36 2 8 -5.59 -6.89 32 4 8 -1.86 -14.69 34 4 8 3.68 -8.52 36 4 8 -0.42 -7.11 32 6 8 -0.10 -9.10 34 6 8 16.49 13.36 36 6 8 3.06 2.45 32 8 8 -6.60 9.58 34 8 8 -1.55 4.46 36 8 8 0.82 0.67 32 10 8 -5.29 2.04 34 10 8 -17.77 -8.11 36 10 8 -0.63 0.60 32 12 8 10.75 2.03 34 12 8 -1.15 -1.96 36 12 8 0.50 -1.57 30 14 8 11.35 11.97 32 14 8 8.24 -0.78 34 14 8 10.90 3.15 36 14 8 0.49 -0.73 30 16 8 -5.41 13.24 32 16 8 -11.22 -7.10 34 16 8 -1.51 3.61 30 18 8 -5.56 -8.41 32 18 8 -2.82 -4.02 34 18 8 -2.99 -0.23 28 20 8 7.69 5.80 30 20 8 2.68 -6.39 32 20 8 10.96 6.78 34 20 8 3.19 -0.32 28 22 8 2.33 12.48 30 22 8 -5.51 6.28 32 22 8 -1.81 3.57 34 22 8 -1.25 -1.35 26 24 8 0.55 4.88 28 24 8 6.92 -6.87 30 24 8 -0.28 -2.16 32 24 8 -7.28 -5.78 26 26 8 4.56 7.42 28 26 8 1.43 -6.23 30 26 8 7.38 -0.25 32 26 8 -0.66 0.98 24 28 8 -3.69 -6.57 26 28 8 -10.70 -9.24 28 28 8 -10.93 8.79 30 28 8 -0.94 3.14 24 30 8 -6.08 -6.50 26 30 8 4.39 -4.88 28 30 8 -2.54 -0.72 30 30 8 -2.04 -4.34 22 32 8 6.70 7.15 24 32 8 2.52 4.72 26 32 8 11.34 10.01 28 32 8 4.95 -6.43 20 34 8 8.39 -3.90 22 34 8 -3.92 -9.41 24 34 8 0.31 1.59 26 34 8 -5.21 6.08 18 36 8 -3.49 11.36 20 36 8 -8.72 5.79 22 36 8 0.32 -2.07 24 36 8 -1.14 -0.42 26 36 8 -6.76 -6.27 14 38 8 8.16 -3.87 16 38 8 6.28 3.60 18 38 8 7.06 -15.58 20 38 8 -3.16 -1.06 22 38 8 5.27 7.61 24 38 8 0.50 -1.43 10 40 8 -7.89 10.84 12 40 8 -8.72 -0.53 14 40 8 -7.31 -9.90 16 40 8 -3.86 4.37 18 40 8 3.40 -7.50 20 40 8 1.98 -3.26 22 40 8 -3.46 2.15 2 42 8 8.63 -7.78 4 42 8 -3.04 -5.65 6 42 8 13.11 10.33 8 42 8 6.76 -0.57 10 42 8 -12.60 9.58 12 42 8 -12.66 -0.56 14 42 8 2.41 -3.12 16 42 8 -3.34 5.11 18 42 8 -3.16 9.86 20 42 8 1.45 3.39 0 44 8 -7.59 -32.76 2 44 8 4.92 -15.12 4 44 8 6.12 -12.84 6 44 8 3.92 5.36 8 44 8 -18.41 -16.63 10 44 8 13.29 -9.29 12 44 8 9.52 1.41 14 44 8 5.96 2.04 16 44 8 1.11 -5.04 18 44 8 -2.42 2.15 2 46 8 -6.10 17.51 4 46 8 3.13 4.85 6 46 8 -3.85 -1.62 8 46 8 -4.55 3.87 10 46 8 11.02 -2.14 12 46 8 -1.43 7.54 14 46 8 -4.79 4.74 0 48 8 3.05 14.20 2 48 8 -3.10 4.14 4 48 8 -0.26 3.28 6 48 8 -1.33 -7.32 8 48 8 3.64 10.13 10 48 8 -5.36 -0.81 2 50 8 3.14 -10.78 4 50 8 -5.09 1.13 27 1 9 -4.86 7.88 29 1 9 -7.23 8.17 31 1 9 4.78 6.57 33 1 9 3.55 3.10 27 3 9 -2.21 -9.60 29 3 9 3.93 -0.11 31 3 9 -3.17 1.19 33 3 9 5.56 0.48 27 5 9 2.80 -4.06 29 5 9 6.62 -5.67 31 5 9 -8.43 -7.02 33 5 9 -2.50 -0.03 27 7 9 -7.51 11.28 29 7 9 1.76 2.41 31 7 9 -1.18 -4.86 33 7 9 -3.48 -0.30 27 9 9 0.56 -3.39 29 9 9 -2.48 4.51 31 9 9 3.66 6.13 33 9 9 0.39 0.17 27 11 9 13.23 -4.12 29 11 9 -1.66 2.90 31 11 9 0.89 4.40 25 13 9 10.51 11.07 27 13 9 -2.58 1.87 29 13 9 5.16 -5.31 31 13 9 0.10 -4.52 25 15 9 -0.66 -13.18 27 15 9 -13.56 1.11 29 15 9 1.62 -2.11 31 15 9 1.60 2.65 25 17 9 -0.07 -3.17 27 17 9 -1.87 1.38 29 17 9 -9.26 0.28 31 17 9 1.08 4.63 23 19 9 -2.99 -9.19 25 19 9 4.42 12.85 27 19 9 11.22 -6.32 29 19 9 -2.18 -3.75 23 21 9 -7.16 -4.50 25 21 9 -1.88 8.86 27 21 9 5.90 1.46 29 21 9 6.78 4.81 21 23 9 20.92 18.02 23 23 9 1.88 2.80 25 23 9 -7.73 -4.67 27 23 9 -8.55 6.89 19 25 9 5.81 -21.46 21 25 9 7.24 1.14 23 25 9 5.62 -1.14 25 25 9 2.07 -14.03 27 25 9 -3.42 -2.66 17 27 9 -15.88 -2.81 19 27 9 -9.76 5.53 21 27 9 -22.55 -15.00 23 27 9 -3.33 6.49 25 27 9 6.88 -0.05 15 29 9 17.23 9.44 17 29 9 -3.99 3.71 19 29 9 5.74 17.09 21 29 9 -5.23 -2.58 23 29 9 -0.66 8.75 25 29 9 -1.66 6.06 13 31 9 -11.81 -1.18 15 31 9 4.99 10.91 17 31 9 5.90 -6.33 19 31 9 7.77 -6.10 21 31 9 15.04 6.06 23 31 9 4.34 -6.85 9 33 9 -8.15 -2.84 11 33 9 -11.34 9.66 13 33 9 -19.11 -2.87 15 33 9 -5.87 -4.61 17 33 9 -5.64 -1.60 19 33 9 -9.61 -7.27 21 33 9 1.06 0.95 3 35 9 -6.06 -16.75 5 35 9 -4.05 12.05 7 35 9 2.70 -2.29 9 35 9 7.23 -9.69 11 35 9 7.31 5.16 13 35 9 13.34 0.92 15 35 9 -1.62 -7.40 17 35 9 2.01 3.44 19 35 9 0.01 5.61 21 35 9 -4.47 -2.07 1 37 9 -15.31 3.86 3 37 9 -16.04 10.01 5 37 9 -3.80 5.57 7 37 9 -18.27 -1.68 9 37 9 8.07 -7.33 11 37 9 5.95 -3.31 13 37 9 10.12 5.28 15 37 9 -5.00 1.02 17 37 9 7.64 0.02 19 37 9 4.27 2.76 1 39 9 4.65 13.51 3 39 9 9.53 4.02 5 39 9 13.66 -14.99 7 39 9 0.67 6.53 9 39 9 -7.14 10.70 11 39 9 -10.23 -6.62 13 39 9 -6.59 0.75 15 39 9 -1.94 2.38 1 41 9 6.39 -3.96 3 41 9 10.98 -7.05 5 41 9 3.15 -1.76 7 41 9 7.77 3.24 9 41 9 -3.73 9.76 11 41 9 0.53 -2.78 13 41 9 -0.39 -2.21 1 43 9 -7.25 -8.11 3 43 9 -9.13 3.07 5 43 9 -12.36 7.88 7 43 9 -0.57 -8.09 9 43 9 3.22 -5.20 22 0 10 9.98 23.38 26 0 10 11.35 1.24 20 2 10 -1.54 -2.71 22 2 10 18.79 -12.84 24 2 10 -3.16 -3.96 26 2 10 20.07 6.28 28 2 10 1.61 -1.79 20 4 10 -1.57 5.54 22 4 10 -1.83 -22.88 24 4 10 -4.18 -5.84 26 4 10 -11.28 3.74 28 4 10 -5.06 4.72 20 6 10 1.13 6.87 22 6 10 -17.76 12.83 24 6 10 6.95 7.57 26 6 10 -15.67 -4.12 20 8 10 0.12 -4.56 22 8 10 -7.49 17.34 24 8 10 11.23 2.96 26 8 10 7.80 -6.79 18 10 10 6.98 -3.64 20 10 10 5.18 -8.33 22 10 10 13.68 -11.34 24 10 10 -1.62 -6.33 26 10 10 9.50 0.54 18 12 10 -9.90 1.80 20 12 10 -3.17 6.30 22 12 10 2.30 -8.58 24 12 10 -13.04 1.88 26 12 10 -1.07 1.79 16 14 10 12.34 6.81 18 14 10 -4.72 0.34 20 14 10 -4.65 6.41 22 14 10 -7.92 6.23 24 14 10 -4.35 5.00 26 14 10 -4.00 1.79 16 16 10 6.66 -0.36 18 16 10 7.71 -5.49 20 16 10 10.81 -7.86 22 16 10 5.80 5.05 24 16 10 7.78 -3.24 14 18 10 3.80 -2.34 16 18 10 -12.84 0.53 18 18 10 -2.25 6.41 20 18 10 -3.49 -5.11 22 18 10 1.60 -1.34 24 18 10 3.88 -4.39 12 20 10 -20.08 -22.28 14 20 10 -3.19 10.84 16 20 10 -0.25 -1.29 18 20 10 -6.52 6.81 20 20 10 -10.81 2.09 22 20 10 -3.94 -3.84 24 20 10 -3.10 3.79 10 22 10 4.34 7.27 12 22 10 0.69 6.06 14 22 10 3.00 9.44 16 22 10 9.39 -12.38 18 22 10 7.69 -5.75 20 22 10 8.98 5.68 22 22 10 3.04 -0.12 6 24 10 3.25 0.49 8 24 10 3.40 10.89 10 24 10 10.84 10.06 12 24 10 8.44 13.96 14 24 10 1.79 -11.00 16 24 10 -4.45 1.74 18 24 10 3.89 -3.51 20 24 10 2.46 1.94 0 26 10 -3.83 1.95 2 26 10 8.13 -3.70 4 26 10 -11.70 -14.64 6 26 10 8.88 7.68 8 26 10 2.90 -2.57 10 26 10 -3.12 -12.75 12 26 10 -8.92 -3.37 14 26 10 -2.58 -7.65 16 26 10 -5.09 14.71 18 26 10 -5.68 -0.44 20 26 10 -7.05 -3.57 2 28 10 10.47 -5.68 4 28 10 -1.13 -3.56 6 28 10 -1.91 1.16 8 28 10 -4.10 -8.44 10 28 10 -6.26 -8.59 12 28 10 0.27 -2.94 14 28 10 -2.43 5.27 16 28 10 4.35 -0.54 18 28 10 -1.80 0.93 0 30 10 2.87 2.19 2 30 10 -2.96 6.06 4 30 10 7.54 10.66 6 30 10 -4.53 -5.06 8 30 10 -0.92 9.61 10 30 10 -1.13 8.24 12 30 10 12.88 -1.01 14 30 10 -0.63 3.20 16 30 10 3.19 -7.10 2 32 10 -8.42 1.37 4 32 10 1.42 1.50 6 32 10 0.85 -3.19 8 32 10 5.72 7.20 10 32 10 -0.51 3.38 12 32 10 -1.56 -1.29 14 32 10 1.25 -0.10 0 34 10 -2.59 0.41 2 34 10 3.73 -1.53 4 34 10 -5.02 -4.83 6 34 10 -3.56 -1.41 8 34 10 3.65 -9.38 10 34 10 2.22 -1.91 12 34 10 -10.93 1.59 2 36 10 6.68 0.41 4 36 10 0.15 -0.45 6 36 10 -0.72 2.58 8 36 10 -3.42 -3.76 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 21116) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.008 0.125 0.513 1328 716 ' ' 2 0.000 0.375 0.120 1327 716 ' ' 3 -0.008 0.625 0.018 1328 716 ' ' 4 0.000 0.875 0.620 1327 716 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 8 0 0 4.205 4 2 0 2.245 10 2 0 5.318 4 4 0 2.630 6 4 0 3.527 12 4 0 6.510 10 6 0 5.771 18 6 0 9.792 0 8 0 3.163 4 8 0 3.799 6 10 0 5.061 4 12 0 5.194 4 16 0 6.678 2 18 0 7.210 1 1 1 2.303 3 1 1 2.741 7 1 1 4.309 1 3 1 2.560 3 3 1 2.961 7 3 1 4.453 1 5 1 3.010 3 5 1 3.357 1 7 1 3.580 5 9 1 4.947 5 11 1 5.546 3 17 1 7.265 7 17 1 7.996 6 8 2 6.290 2 10 2 6.028 10 14 2 8.848 8 16 2 8.816 5 11 3 8.374 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL new_a.res in Fdd2 CELL 38.7760 51.5190 9.2266 90.00 90.00 90.00 SPGR Fdd2 # Solvent Accessible Volume = 5162 # Electrons Found in S.A.V. = 2856 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.425 0.340 0.471 ! 6.35 eA-3 C102 0.124 0.153 0.317 ! 5.95 eA-3 C103 0.825 0.125 0.026 ! 5.75 eA-3 C104 0.059 0.139 0.401 ! 5.71 eA-3 C105 0.858 0.084 0.164 ! 5.56 eA-3 C106 0.006 0.340 0.217 ! 5.49 eA-3 C107 0.107 0.133 0.251 ! 5.06 eA-3 C108 0.262 0.088 0.100 ! 4.91 eA-3 C109 0.284 0.379 0.151 ! 4.85 eA-3 C110 0.125 0.370 0.402 ! 4.40 eA-3 C111 0.452 0.133 0.293 ! 4.23 eA-3 C112 0.784 0.398 0.444 ! 3.68 eA-3 C113 0.493 0.144 0.432 ! 3.43 eA-3 C114 0.259 0.382 0.260 ! 3.26 eA-3 C115 0.240 0.399 0.188 ! 3.04 eA-3 C116 0.244 0.394 0.316 ! 2.86 eA-3 C117 0.079 0.375 0.219 ! 2.54 eA-3 C118 0.034 0.134 0.420 ! 2.11 eA-3 C119 0.759 0.391 0.445 ! 1.92 eA-3 C120 0.736 0.399 0.407 ! 1.87 eA-3 C121 0.035 0.381 0.254 ! 1.83 eA-3 Q122 0.398 0.378 0.341 ! 1.82 eA-3 C123 0.985 0.328 0.225 ! 1.76 eA-3 C124 0.797 0.388 0.356 ! 1.75 eA-3 C125 0.024 0.347 0.064 ! 1.75 eA-3 Q126 0.427 0.379 0.462 ! 1.72 eA-3 C127 0.428 0.337 0.346 ! 1.69 eA-3 C128 0.237 0.087 0.099 ! 1.65 eA-3 Q129 0.933 0.327 0.060 ! 1.56 eA-3 C130 0.461 0.152 0.402 ! 1.55 eA-3 Q131 0.877 0.319-0.002 ! 1.55 eA-3 C132 0.258 0.070 0.099 ! 1.53 eA-3 Q133 0.836 0.084 0.067 ! 1.44 eA-3 Q134 0.809 0.140 0.004 ! 1.42 eA-3 C135 0.111 0.154 0.213 ! 1.40 eA-3 C136 0.611 0.154 0.713 ! 1.40 eA-3 Q137 0.362 0.591 0.972 ! 1.40 eA-3 C138 0.483 0.141 0.091 ! 1.39 eA-3 C139 0.354 0.343 0.281 ! 1.38 eA-3 Q140 0.228 0.086 0.220 ! 1.37 eA-3 Q141 0.728 0.086 0.720 ! 1.37 eA-3 C142 0.804 0.133 0.119 ! 1.37 eA-3 C143 0.745 0.399 0.273 ! 1.37 eA-3 C144 0.069 0.140 0.091 ! 1.36 eA-3 C145 0.188 0.399 0.061 ! 1.32 eA-3 Q146 0.008 0.324 0.472 ! 1.32 eA-3 Q147 0.407 0.177 0.088 ! 1.30 eA-3 C148 0.334 0.376 0.067 ! 1.30 eA-3 C149 0.689 0.383 0.250 ! 1.30 eA-3 C150 0.092 0.147 0.382 ! 1.30 eA-3 Q151 0.478 0.659 0.972 ! 1.29 eA-3 C152 0.538 0.149 0.284 ! 1.29 eA-3 Q153 0.050 0.335 0.284 ! 1.28 eA-3 C154 0.732 0.379 0.099 ! 1.28 eA-3 Q155 0.961 0.314 0.219 ! 1.27 eA-3 Q156 0.661 0.382 0.183 ! 1.27 eA-3 Q157 0.842 0.141 0.038 ! 1.25 eA-3 C158 0.361 0.344 0.194 ! 1.24 eA-3 Q159 0.557 0.132 0.070 ! 1.23 eA-3 C160 0.717 0.390 0.002 ! 1.22 eA-3 Q161 0.492 0.327 0.035 ! 1.21 eA-3 C162 0.826 0.402 0.438 ! 1.21 eA-3 C163 0.039 0.145 0.120 ! 1.20 eA-3 C164 0.328 0.394 0.065 ! 1.19 eA-3 Q165 0.744 0.068 0.443 ! 1.18 eA-3 Q166 0.733 0.080 0.275 ! 1.18 eA-3 Q167 0.311 0.410 0.156 ! 1.18 eA-3 Q168 0.017 0.325 0.076 ! 1.18 eA-3 Q169 0.713 0.077 0.465 ! 1.14 eA-3 Q170 0.171 0.408 0.466 ! 1.13 eA-3 Q171 0.789 0.149 0.054 ! 1.13 eA-3 C172 0.290 0.106 0.378 ! 1.12 eA-3 Q173 0.401 0.154 0.247 ! 1.12 eA-3 Q174 0.795 0.073 0.094 ! 1.11 eA-3 Q175 0.414 0.158 0.404 ! 1.10 eA-3 C176 0.224 0.140 0.127 ! 1.09 eA-3 Q177 0.663 0.380 0.318 ! 1.09 eA-3 C178 0.775 0.121 0.282 ! 1.09 eA-3 Q179 0.779 0.069 0.307 ! 1.09 eA-3 Q180 0.279 0.569 0.307 ! 1.09 eA-3 Q181 0.228 0.087 0.312 ! 1.09 eA-3 Q182 0.952 0.329 0.156 ! 1.08 eA-3 Q183 0.985 0.129 0.126 ! 1.08 eA-3 C184 0.158 0.132 0.278 ! 1.07 eA-3 Q185 0.370 0.397 0.286 ! 1.06 eA-3 C186 0.070 0.385 0.404 ! 1.06 eA-3 Q187 0.766 0.398 0.233 ! 1.06 eA-3 Q188 0.361 0.411 0.097 ! 1.05 eA-3 Q189 0.957 0.386-0.008 ! 1.05 eA-3 Q190 0.442 0.328 0.442 ! 1.05 eA-3 C191 0.550 0.141 0.186 ! 1.04 eA-3 C192 0.757 0.383 0.258 ! 1.04 eA-3 C193 0.033 0.646 0.648 ! 1.04 eA-3 C194 0.351 0.394 0.123 ! 1.03 eA-3 Q195 0.718 0.142 0.400 ! 1.03 eA-3 Q196 0.785 0.145 0.124 ! 1.02 eA-3 Q197 0.477 0.316 0.625 ! 1.02 eA-3 C198 0.089 0.141 0.002 ! 1.01 eA-3 Q199 0.084 0.387 0.125 ! 1.01 eA-3 ) ; _shelx_fab_checksum 94988 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' 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 Br1 Br 0.56126(2) 0.22154(2) 0.21107(13) 0.0478(3) Uani 1 1 d . U C1 C 0.63524(18) 0.27856(13) 0.3535(9) 0.0185(16) Uani 1 1 d . U C2 C 0.65699(17) 0.27312(14) 0.4816(10) 0.0219(15) Uani 1 1 d . U C3 C 0.67498(19) 0.29233(14) 0.5571(9) 0.0251(17) Uani 1 1 d . U C4 C 0.6705(2) 0.32153(16) 0.5273(11) 0.036(2) Uani 1 1 d . U C5 C 0.63978(19) 0.32625(14) 0.4234(9) 0.0254(18) Uani 1 1 d . U C6 C 0.62196(19) 0.30691(13) 0.3555(9) 0.0201(16) Uani 1 1 d . U C7 C 0.66040(19) 0.24743(15) 0.5315(9) 0.0251(18) Uani 1 1 d . U C8 C 0.6828(2) 0.24067(17) 0.6394(10) 0.033(2) Uani 1 1 d . U H8 H 0.6846 0.2234 0.6669 0.039 Uiso 1 1 calc R U C9 C 0.7024(2) 0.25876(16) 0.7073(12) 0.037(2) Uani 1 1 d . U H9 H 0.7182 0.2539 0.7781 0.045 Uiso 1 1 calc R U C10 C 0.6984(2) 0.28445(17) 0.6689(10) 0.034(2) Uani 1 1 d . U H10 H 0.7112 0.2970 0.7171 0.041 Uiso 1 1 calc R U C11 C 0.59152(19) 0.31280(14) 0.2817(9) 0.0228(17) Uani 1 1 d . U C12 C 0.5812(2) 0.33794(14) 0.2614(10) 0.032(2) Uani 1 1 d . U H12 H 0.5614 0.3417 0.2085 0.038 Uiso 1 1 calc R U C13 C 0.6012(2) 0.35802(16) 0.3224(11) 0.039(2) Uani 1 1 d . U H13 H 0.5949 0.3752 0.3071 0.047 Uiso 1 1 calc R U C14 C 0.6293(2) 0.35255(16) 0.4026(11) 0.036(2) Uani 1 1 d . U H14 H 0.6420 0.3659 0.4445 0.043 Uiso 1 1 calc R U C15 C 0.7038(2) 0.33281(17) 0.4620(13) 0.044(2) Uani 1 1 d . U H15A H 0.7211 0.3339 0.5359 0.066 Uiso 1 1 calc R U H15B H 0.6992 0.3498 0.4240 0.066 Uiso 1 1 calc R U H15C H 0.7117 0.3217 0.3854 0.066 Uiso 1 1 calc R U C16 C 0.6624(3) 0.33504(18) 0.6714(12) 0.047(3) Uani 1 1 d . U H16A H 0.6392 0.3311 0.7000 0.071 Uiso 1 1 calc R U H16B H 0.6648 0.3535 0.6599 0.071 Uiso 1 1 calc R U H16C H 0.6782 0.3291 0.7444 0.071 Uiso 1 1 calc R U C17 C 0.6068(2) 0.21129(16) 0.6027(10) 0.035(2) Uani 1 1 d . U H17 H 0.6234 0.1996 0.6488 0.042 Uiso 1 1 calc R U C18 C 0.5971(3) 0.23130(18) 0.7170(13) 0.057(3) Uani 1 1 d . U H18A H 0.5788 0.2421 0.6811 0.086 Uiso 1 1 calc R U H18B H 0.6169 0.2419 0.7386 0.086 Uiso 1 1 calc R U H18C H 0.5897 0.2226 0.8035 0.086 Uiso 1 1 calc R U C19 C 0.5757(3) 0.1947(2) 0.5630(14) 0.060(3) Uani 1 1 d . U H19A H 0.5664 0.1868 0.6490 0.091 Uiso 1 1 calc R U H19B H 0.5826 0.1813 0.4964 0.091 Uiso 1 1 calc R U H19C H 0.5584 0.2053 0.5185 0.091 Uiso 1 1 calc R U C20 C 0.6549(2) 0.19917(15) 0.3607(10) 0.032(2) Uani 1 1 d . U H20 H 0.6641 0.2065 0.2706 0.038 Uiso 1 1 calc R U C21 C 0.6311(3) 0.1754(2) 0.3120(18) 0.084(4) Uani 1 1 d . U H21A H 0.6448 0.1630 0.2601 0.126 Uiso 1 1 calc R U H21B H 0.6130 0.1817 0.2505 0.126 Uiso 1 1 calc R U H21C H 0.6213 0.1674 0.3963 0.126 Uiso 1 1 calc R U C22 C 0.6847(3) 0.1895(2) 0.4392(14) 0.063(3) Uani 1 1 d . U H22A H 0.6772 0.1817 0.5285 0.095 Uiso 1 1 calc R U H22B H 0.7001 0.2036 0.4597 0.095 Uiso 1 1 calc R U H22C H 0.6963 0.1767 0.3813 0.095 Uiso 1 1 calc R U C23 C 0.5296(2) 0.28440(18) 0.3499(11) 0.038(2) Uani 1 1 d . U H23 H 0.5167 0.2684 0.3305 0.045 Uiso 1 1 calc R U C24 C 0.5040(2) 0.3077(2) 0.3298(13) 0.053(3) Uani 1 1 d . U H24A H 0.4833 0.3045 0.3838 0.079 Uiso 1 1 calc R U H24B H 0.4985 0.3096 0.2289 0.079 Uiso 1 1 calc R U H24C H 0.5146 0.3234 0.3644 0.079 Uiso 1 1 calc R U C25 C 0.5410(2) 0.2834(2) 0.5034(13) 0.064(3) Uani 1 1 d . U H25A H 0.5554 0.2981 0.5238 0.096 Uiso 1 1 calc R U H25B H 0.5538 0.2677 0.5197 0.096 Uiso 1 1 calc R U H25C H 0.5212 0.2837 0.5658 0.096 Uiso 1 1 calc R U C26 C 0.5494(2) 0.29296(18) 0.0452(11) 0.039(2) Uani 1 1 d . U H26 H 0.5358 0.3088 0.0592 0.047 Uiso 1 1 calc R U C27 C 0.5244(3) 0.27289(18) -0.0103(13) 0.053(3) Uani 1 1 d . U H27A H 0.5122 0.2797 -0.0924 0.079 Uiso 1 1 calc R U H27B H 0.5083 0.2685 0.0648 0.079 Uiso 1 1 calc R U H27C H 0.5369 0.2576 -0.0388 0.079 Uiso 1 1 calc R U C28 C 0.5761(3) 0.29956(19) -0.0676(11) 0.049(3) Uani 1 1 d . U H28A H 0.5873 0.2839 -0.0997 0.074 Uiso 1 1 calc R U H28B H 0.5930 0.3110 -0.0263 0.074 Uiso 1 1 calc R U H28C H 0.5652 0.3079 -0.1484 0.074 Uiso 1 1 calc R U C29 C 0.6689(2) 0.30526(17) 0.0994(11) 0.041(2) Uani 1 1 d . U H29A H 0.6809 0.3171 0.1619 0.061 Uiso 1 1 calc R U H29B H 0.6469 0.3124 0.0738 0.061 Uiso 1 1 calc R U H29C H 0.6823 0.3025 0.0132 0.061 Uiso 1 1 calc R U C30 C 0.6472(2) 0.25340(16) 0.0552(11) 0.039(2) Uani 1 1 d . U H30A H 0.6249 0.2591 0.0229 0.059 Uiso 1 1 calc R U H30B H 0.6454 0.2363 0.0953 0.059 Uiso 1 1 calc R U H30C H 0.6629 0.2532 -0.0254 0.059 Uiso 1 1 calc R U C31 C 0.7052(2) 0.26326(17) 0.2398(12) 0.036(2) Uani 1 1 d . U H31A H 0.7191 0.2617 0.1543 0.055 Uiso 1 1 calc R U H31B H 0.7030 0.2466 0.2852 0.055 Uiso 1 1 calc R U H31C H 0.7159 0.2752 0.3061 0.055 Uiso 1 1 calc R U F1 F 0.76755(14) 0.16987(12) 0.9247(8) 0.069(2) Uani 1 1 d . U F2 F 0.71195(19) 0.18352(11) 0.7871(7) 0.0683(18) Uani 1 1 d . U F3 F 0.74471(16) 0.21777(10) 0.9462(8) 0.0656(18) Uani 1 1 d . U F4 F 0.70651(15) 0.15218(11) 1.0119(9) 0.074(2) Uani 1 1 d . U F5 F 0.7395(2) 0.18741(16) 1.1705(8) 0.096(2) Uani 1 1 d . U F6 F 0.68472(17) 0.20111(15) 1.0196(10) 0.093(2) Uani 1 1 d . U Ni1 Ni 0.59991(2) 0.25227(2) 0.30337(12) 0.0215(2) Uani 1 1 d . U P1 P 0.62922(5) 0.22553(4) 0.4446(2) 0.0238(5) Uani 1 1 d . U P3 P 0.66296(5) 0.27521(4) 0.1908(3) 0.0264(5) Uani 1 1 d . U P2 P 0.56736(5) 0.28467(4) 0.2270(3) 0.0256(5) Uani 1 1 d . U Sb1 Sb 0.72569(2) 0.18468(2) 0.97750(7) 0.03083(16) Uani 1 1 d . 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 Br1 0.0514(5) 0.0347(5) 0.0574(8) -0.0005(5) -0.0205(6) -0.0115(4) C1 0.019(3) 0.017(3) 0.019(4) 0.000(3) 0.002(3) 0.001(3) C2 0.015(3) 0.030(3) 0.021(4) 0.001(3) 0.003(3) 0.002(3) C3 0.021(4) 0.031(4) 0.024(4) -0.003(3) -0.003(3) 0.002(3) C4 0.036(4) 0.031(4) 0.040(5) -0.004(3) -0.009(4) -0.005(3) C5 0.025(4) 0.020(3) 0.031(5) -0.006(3) 0.005(3) 0.002(3) C6 0.022(3) 0.016(3) 0.021(4) 0.001(3) 0.005(3) 0.001(3) C7 0.023(4) 0.028(4) 0.024(5) 0.003(3) 0.003(3) 0.002(3) C8 0.031(4) 0.033(4) 0.035(5) 0.006(4) -0.003(4) 0.010(3) C9 0.027(4) 0.045(4) 0.040(6) 0.001(4) -0.009(4) 0.007(3) C10 0.032(4) 0.049(5) 0.022(5) -0.002(3) -0.011(4) 0.003(4) C11 0.025(4) 0.023(3) 0.020(5) -0.001(3) 0.000(3) 0.003(3) C12 0.034(4) 0.024(4) 0.037(6) -0.002(3) -0.007(4) 0.008(3) C13 0.039(5) 0.028(4) 0.052(6) -0.001(4) -0.010(4) 0.013(3) C14 0.036(4) 0.026(4) 0.045(6) -0.002(4) -0.009(4) -0.003(3) C15 0.030(4) 0.048(5) 0.054(7) -0.003(5) -0.010(4) -0.011(4) C16 0.059(6) 0.041(5) 0.042(6) -0.009(4) -0.009(4) 0.006(5) C17 0.040(5) 0.033(4) 0.030(5) 0.007(4) 0.008(4) 0.006(4) C18 0.078(7) 0.048(5) 0.045(7) -0.002(5) 0.026(6) -0.001(5) C19 0.053(6) 0.078(7) 0.050(8) -0.004(6) 0.017(5) -0.015(5) C20 0.044(5) 0.027(4) 0.024(5) 0.000(3) 0.004(4) 0.010(4) C21 0.078(7) 0.046(6) 0.128(13) -0.032(7) -0.012(8) 0.008(5) C22 0.069(6) 0.060(7) 0.059(9) -0.016(6) -0.003(6) 0.036(5) C23 0.023(4) 0.044(5) 0.046(6) -0.001(4) 0.002(4) -0.004(4) C24 0.031(5) 0.064(6) 0.063(8) -0.006(5) 0.000(5) 0.018(4) C25 0.033(5) 0.116(9) 0.044(6) 0.015(6) 0.008(5) 0.018(5) C26 0.035(4) 0.051(5) 0.031(5) 0.001(4) -0.011(4) 0.002(4) C27 0.065(6) 0.043(5) 0.051(7) 0.002(5) -0.027(6) 0.008(4) C28 0.063(6) 0.058(6) 0.027(6) 0.006(4) -0.014(4) 0.006(5) C29 0.044(5) 0.046(5) 0.032(6) 0.009(4) 0.013(4) -0.002(4) C30 0.049(5) 0.041(5) 0.029(5) -0.005(4) 0.006(4) 0.007(4) C31 0.031(4) 0.041(5) 0.037(6) 0.004(5) 0.015(4) 0.005(4) F1 0.041(3) 0.077(4) 0.087(6) 0.001(4) 0.007(3) 0.006(3) F2 0.095(5) 0.068(4) 0.041(4) -0.005(3) -0.019(3) 0.008(3) F3 0.100(4) 0.045(3) 0.053(5) -0.003(3) 0.006(4) -0.016(3) F4 0.072(4) 0.063(4) 0.086(6) 0.013(3) 0.003(4) -0.034(3) F5 0.124(6) 0.127(6) 0.038(4) 0.009(4) -0.017(4) -0.043(5) F6 0.067(4) 0.119(6) 0.094(7) -0.025(5) 0.014(4) 0.023(4) Ni1 0.0223(5) 0.0198(5) 0.0223(6) -0.0009(4) -0.0020(5) -0.0009(4) P1 0.0265(10) 0.0205(10) 0.0243(14) 0.0016(9) 0.0031(9) 0.0022(8) P3 0.0257(11) 0.0280(11) 0.0254(14) 0.0000(9) 0.0044(9) 0.0030(9) P2 0.0199(9) 0.0265(10) 0.0304(13) -0.0008(10) -0.0061(11) 0.0004(8) Sb1 0.0256(3) 0.0371(3) 0.0298(3) 0.0027(3) 0.0018(3) -0.0057(2) 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' F F 0.0171 0.0103 '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' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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 C2 C1 C6 111.0(6) C2 C1 P3 107.4(5) C6 C1 P3 106.9(5) C2 C1 Ni1 116.8(5) C6 C1 Ni1 114.7(5) P3 C1 Ni1 98.5(4) C3 C2 C7 117.2(8) C3 C2 C1 123.3(7) C7 C2 C1 119.6(7) C2 C3 C10 118.3(7) C2 C3 C4 123.2(7) C10 C3 C4 118.5(7) C16 C4 C15 109.8(8) C16 C4 C3 108.2(8) C15 C4 C3 110.1(7) C16 C4 C5 108.0(7) C15 C4 C5 110.1(8) C3 C4 C5 110.6(6) C6 C5 C14 119.2(8) C6 C5 C4 124.0(7) C14 C5 C4 116.8(7) C5 C6 C11 119.6(7) C5 C6 C1 121.7(7) C11 C6 C1 118.7(7) C8 C7 C2 122.5(8) C8 C7 P1 125.4(6) C2 C7 P1 111.9(6) C9 C8 C7 121.2(8) C9 C8 H8 119.4 C7 C8 H8 119.4 C8 C9 C10 118.6(9) C8 C9 H9 120.7 C10 C9 H9 120.7 C9 C10 C3 121.9(8) C9 C10 H10 119.1 C3 C10 H10 119.1 C12 C11 C6 121.3(7) C12 C11 P2 124.9(6) C6 C11 P2 113.7(5) C11 C12 C13 118.6(8) C11 C12 H12 120.7 C13 C12 H12 120.7 C14 C13 C12 120.8(8) C14 C13 H13 119.6 C12 C13 H13 119.6 C13 C14 C5 120.1(8) C13 C14 H14 119.9 C5 C14 H14 119.9 C4 C15 H15A 109.5 C4 C15 H15B 109.5 H15A C15 H15B 109.5 C4 C15 H15C 109.5 H15A C15 H15C 109.5 H15B C15 H15C 109.5 C4 C16 H16A 109.5 C4 C16 H16B 109.5 H16A C16 H16B 109.5 C4 C16 H16C 109.5 H16A C16 H16C 109.5 H16B C16 H16C 109.5 C18 C17 C19 110.7(8) C18 C17 P1 113.2(6) C19 C17 P1 113.9(7) C18 C17 H17 106.1 C19 C17 H17 106.1 P1 C17 H17 106.1 C17 C18 H18A 109.5 C17 C18 H18B 109.5 H18A C18 H18B 109.5 C17 C18 H18C 109.5 H18A C18 H18C 109.5 H18B C18 H18C 109.5 C17 C19 H19A 109.5 C17 C19 H19B 109.5 H19A C19 H19B 109.5 C17 C19 H19C 109.5 H19A C19 H19C 109.5 H19B C19 H19C 109.5 C22 C20 C21 109.6(8) C22 C20 P1 118.1(7) C21 C20 P1 111.6(7) C22 C20 H20 105.5 C21 C20 H20 105.5 P1 C20 H20 105.5 C20 C21 H21A 109.5 C20 C21 H21B 109.5 H21A C21 H21B 109.5 C20 C21 H21C 109.5 H21A C21 H21C 109.5 H21B C21 H21C 109.5 C20 C22 H22A 109.5 C20 C22 H22B 109.5 H22A C22 H22B 109.5 C20 C22 H22C 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 C25 C23 C24 109.2(9) C25 C23 P2 110.4(6) C24 C23 P2 114.9(7) C25 C23 H23 107.3 C24 C23 H23 107.3 P2 C23 H23 107.3 C23 C24 H24A 109.5 C23 C24 H24B 109.5 H24A C24 H24B 109.5 C23 C24 H24C 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 C23 C25 H25A 109.5 C23 C25 H25B 109.5 H25A C25 H25B 109.5 C23 C25 H25C 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 C27 C26 C28 111.2(9) C27 C26 P2 112.9(7) C28 C26 P2 114.6(6) C27 C26 H26 105.8 C28 C26 H26 105.8 P2 C26 H26 105.8 C26 C27 H27A 109.5 C26 C27 H27B 109.5 H27A C27 H27B 109.5 C26 C27 H27C 109.5 H27A C27 H27C 109.5 H27B C27 H27C 109.5 C26 C28 H28A 109.5 C26 C28 H28B 109.5 H28A C28 H28B 109.5 C26 C28 H28C 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 P3 C29 H29A 109.5 P3 C29 H29B 109.5 H29A C29 H29B 109.5 P3 C29 H29C 109.5 H29A C29 H29C 109.5 H29B C29 H29C 109.5 P3 C30 H30A 109.5 P3 C30 H30B 109.5 H30A C30 H30B 109.5 P3 C30 H30C 109.5 H30A C30 H30C 109.5 H30B C30 H30C 109.5 P3 C31 H31A 109.5 P3 C31 H31B 109.5 H31A C31 H31B 109.5 P3 C31 H31C 109.5 H31A C31 H31C 109.5 H31B C31 H31C 109.5 C1 Ni1 P2 87.3(2) C1 Ni1 P1 86.2(2) P2 Ni1 P1 162.36(10) C1 Ni1 Br1 172.0(2) P2 Ni1 Br1 91.67(7) P1 Ni1 Br1 97.02(7) C7 P1 C17 102.1(4) C7 P1 C20 106.2(4) C17 P1 C20 107.0(4) C7 P1 Ni1 102.3(3) C17 P1 Ni1 118.0(3) C20 P1 Ni1 119.1(3) C29 P3 C30 105.1(5) C29 P3 C31 107.3(4) C30 P3 C31 105.7(4) C29 P3 C1 112.3(4) C30 P3 C1 115.3(4) C31 P3 C1 110.7(4) C11 P2 C23 104.2(4) C11 P2 C26 105.2(4) C23 P2 C26 104.9(4) C11 P2 Ni1 102.8(3) C23 P2 Ni1 104.5(3) C26 P2 Ni1 132.3(3) F2 Sb1 F6 88.1(4) F2 Sb1 F1 89.4(3) F6 Sb1 F1 175.9(4) F2 Sb1 F4 91.0(3) F6 Sb1 F4 91.9(3) F1 Sb1 F4 91.4(3) F2 Sb1 F5 177.5(3) F6 Sb1 F5 90.7(4) F1 Sb1 F5 91.7(4) F4 Sb1 F5 91.2(3) F2 Sb1 F3 89.8(3) F6 Sb1 F3 87.4(3) F1 Sb1 F3 89.4(3) F4 Sb1 F3 178.9(3) F5 Sb1 F3 88.0(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Br1 Ni1 2.3403(13) C1 C2 1.479(11) C1 C6 1.549(10) C1 P3 1.854(8) C1 Ni1 1.981(7) C2 C3 1.397(11) C2 C7 1.407(10) C3 C10 1.432(11) C3 C4 1.539(11) C4 C16 1.532(13) C4 C15 1.538(12) C4 C5 1.548(12) C5 C6 1.365(11) C5 C14 1.427(11) C6 C11 1.396(11) C7 C8 1.366(12) C7 P1 1.838(8) C8 C9 1.355(12) C8 H8 0.9300 C9 C10 1.379(12) C9 H9 0.9300 C10 H10 0.9300 C11 C12 1.369(10) C11 P2 1.798(8) C12 C13 1.410(12) C12 H12 0.9300 C13 C14 1.348(12) C13 H13 0.9300 C14 H14 0.9300 C15 H15A 0.9600 C15 H15B 0.9600 C15 H15C 0.9600 C16 H16A 0.9600 C16 H16B 0.9600 C16 H16C 0.9600 C17 C18 1.521(13) C17 C19 1.524(13) C17 P1 1.850(9) C17 H17 0.9800 C18 H18A 0.9600 C18 H18B 0.9600 C18 H18C 0.9600 C19 H19A 0.9600 C19 H19B 0.9600 C19 H19C 0.9600 C20 C22 1.451(13) C20 C21 1.596(14) C20 P1 1.854(8) C20 H20 0.9800 C21 H21A 0.9600 C21 H21B 0.9600 C21 H21C 0.9600 C22 H22A 0.9600 C22 H22B 0.9600 C22 H22C 0.9600 C23 C25 1.484(15) C23 C24 1.569(13) C23 P2 1.853(9) C23 H23 0.9800 C24 H24A 0.9600 C24 H24B 0.9600 C24 H24C 0.9600 C25 H25A 0.9600 C25 H25B 0.9600 C25 H25C 0.9600 C26 C27 1.506(13) C26 C28 1.507(14) C26 P2 1.865(10) C26 H26 0.9800 C27 H27A 0.9600 C27 H27B 0.9600 C27 H27C 0.9600 C28 H28A 0.9600 C28 H28B 0.9600 C28 H28C 0.9600 C29 P3 1.778(9) C29 H29A 0.9600 C29 H29B 0.9600 C29 H29C 0.9600 C30 P3 1.789(9) C30 H30A 0.9600 C30 H30B 0.9600 C30 H30C 0.9600 C31 P3 1.807(8) C31 H31A 0.9600 C31 H31B 0.9600 C31 H31C 0.9600 F1 Sb1 1.859(6) F2 Sb1 1.837(7) F3 Sb1 1.880(5) F4 Sb1 1.860(5) F5 Sb1 1.865(8) F6 Sb1 1.841(6) Ni1 P2 2.209(2) Ni1 P1 2.211(2)