#------------------------------------------------------------------------------ #$Date: 2019-12-09 10:58:49 +0200 (Mon, 09 Dec 2019) $ #$Revision: 244955 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556469.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_1556469 loop_ _publ_author_name 'Casey, W.H.' 'Olmstead, M.M.' 'Hazlett, C.R.' 'Lamar, C.' 'Forbes, T.Z.' _publ_section_title ; A New Nanometer-Sized Ga(III)-Oxyhydroxide Cation ; _journal_name_full Inorganics _journal_page_first 21 _journal_page_last 26 _journal_paper_doi 10.3390/inorganics3010021 _journal_volume 3 _journal_year 2015 _chemical_formula_moiety 'C23 H43 Br2 Co1 N1 P2 O1' _chemical_formula_sum 'C23 H43 Br2 Co N O P2' _chemical_formula_weight 630.27 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 94.088(7) _cell_angle_beta 91.371(6) _cell_angle_gamma 99.490(7) _cell_formula_units_Z 4 _cell_length_a 12.3039(14) _cell_length_b 15.2593(17) _cell_length_c 15.8150(18) _cell_measurement_reflns_used 27933 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.6 _cell_measurement_theta_min 3 _cell_measurement_wavelength 0.71073 _cell_volume 2919.2(6) _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 2012)' _computing_publication_material 'WinGX publication routines (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _computing_structure_solution 'SIR-92 (Altomare et al., 1994)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.987 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0721 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 27933 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.484 _diffrn_reflns_theta_min 3.01 _exptl_absorpt_coefficient_mu 3.449 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.495 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.434 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1292 _exptl_crystal_size_max 0.68 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.13 _refine_diff_density_max 1.677 _refine_diff_density_min -1.475 _refine_diff_density_rms 0.126 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 578 _refine_ls_number_reflns 13229 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.088 _refine_ls_R_factor_all 0.1348 _refine_ls_R_factor_gt 0.0881 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+21.2847P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1972 _refine_ls_wR_factor_ref 0.2209 _reflns_number_gt 8592 _reflns_number_total 13229 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL _G37_2_LT CELL 0.71075 12.3039 15.2593 15.8150 94.088 91.371 99.490 ZERR 4.00 0.0014 0.0017 0.0018 0.007 0.006 0.007 LATT 1 SFAC C H BR CO N P O UNIT 92 172 8 4 4 8 4 MERG 2 SHEL 99999.000000 0.765780 HTAB C6 Br1 EQIV $1 -x+1, -y+1, -z HTAB C7 Br3_$1 HTAB C9 Br1 EQIV $2 -x, -y+2, -z+1 HTAB C9 Br2_$2 HTAB C9 Br2 HTAB C17 Br1 EQIV $3 x, y+1, z HTAB C18 Br3_$3 HTAB C21 Br2 HTAB C22 Br4"_$1 HTAB C22 Br4'_$1 HTAB C23 Br2 EQIV $4 -x+1, -y+1, -z+1 HTAB C27 Br2_$4 HTAB C30 Br2_$4 HTAB C32 BR4" HTAB C33 BR4" HTAB C37 BR4 HTAB C40 BR4 HTAB C40 BR4' HTAB C42 BR4 FMAP 2 SIZE 0.130 0.280 0.680 ACTA HTAB 2.00000 BOND $H CONF LIST 4 WPDB -2 L.S. 25 TEMP 20.00 WGHT 0.048100 21.284700 FVAR 0.62075 BR1 3 0.135034 1.057199 0.250343 11.00000 0.04587 0.03294 = 0.04365 0.00304 -0.00298 0.00542 BR2 3 0.185556 0.881532 0.401663 11.00000 0.10241 0.09439 = 0.03139 0.01733 0.00936 0.05959 BR3 3 0.658514 0.159880 0.146153 11.00000 0.05181 0.05368 = 0.04034 -0.00408 0.00908 0.00446 PART 1 BR4 3 0.734250 0.428628 0.158140 0.66273 0.04808 0.05365 = 0.07377 0.03101 0.00638 -0.00533 PART 3 BR4" 3 0.717110 0.403987 0.104378 0.24655 0.06031 PART 2 BR4' 3 0.776508 0.386136 0.098199 0.08699 0.08110 PART 0 CO1 4 0.116844 0.894152 0.256231 11.00000 0.05098 0.03438 = 0.03008 0.00637 0.00687 0.01008 CO2 4 0.647552 0.302152 0.229570 11.00000 0.04574 0.03377 = 0.08171 0.00666 0.01336 0.00248 P1 6 -0.095630 0.850158 0.272941 11.00000 0.06007 0.05563 = 0.03861 0.01030 0.00693 0.02256 P2 6 0.263465 0.839340 0.173723 11.00000 0.05022 0.03271 = 0.02971 0.00384 0.00606 0.00976 P3 6 0.455319 0.331978 0.222177 11.00000 0.04202 0.02945 = 0.05193 0.00730 0.01030 0.00780 P4 6 0.796648 0.310748 0.356423 11.00000 0.04417 0.03574 = 0.04326 0.00664 0.00954 0.00897 O1 7 0.738344 0.359741 0.305987 0.34704 0.04906 0.04383 = 0.03039 0.00292 0.00084 0.00853 O2 7 -0.007522 0.821764 0.294633 0.27386 0.05526 0.06945 = 0.05266 -0.01810 -0.00580 0.01353 N1 5 0.038679 0.873509 0.122375 11.00000 0.04523 0.03827 = 0.03308 0.00791 -0.00215 0.00391 N2 5 0.563146 0.211639 0.327479 11.00000 0.03517 0.02420 = 0.02956 -0.00030 0.00630 -0.00386 C1 1 -0.060204 0.896668 0.109269 11.00000 0.04967 0.03819 = 0.04474 0.00965 -0.00286 0.00481 C2 1 -0.101211 0.901938 0.026768 11.00000 0.05056 0.06182 = 0.05909 0.00863 -0.02824 -0.00381 AFIX 43 H2 2 -0.170516 0.917189 0.018002 11.00000 -1.20000 AFIX 0 C3 1 -0.038464 0.884443 -0.041206 11.00000 0.08887 0.06381 = 0.03933 0.00641 -0.01312 -0.01240 AFIX 43 H3 2 -0.062983 0.890707 -0.096182 11.00000 -1.20000 AFIX 0 C4 1 0.059924 0.857862 -0.026740 11.00000 0.06139 0.06474 = 0.03079 -0.01126 -0.00136 -0.00716 AFIX 43 H4 2 0.102755 0.844577 -0.072050 11.00000 -1.20000 AFIX 0 C5 1 0.096084 0.850627 0.054908 11.00000 0.05181 0.03902 = 0.02506 0.00332 0.00340 -0.00853 C6 1 -0.126579 0.912552 0.185000 11.00000 0.03657 0.04563 = 0.05267 0.00765 -0.00215 0.00379 AFIX 23 H6A 2 -0.204295 0.896244 0.169058 11.00000 -1.20000 H6B 2 -0.112599 0.975605 0.203078 11.00000 -1.20000 AFIX 0 C7 1 0.193992 0.805185 0.069162 11.00000 0.07522 0.03884 = 0.03248 -0.00124 0.01541 -0.00027 AFIX 23 H7A 2 0.246236 0.819218 0.025146 11.00000 -1.20000 H7B 2 0.169802 0.741175 0.064696 11.00000 -1.20000 AFIX 0 C8 1 -0.157730 0.906988 0.366493 11.00000 0.06132 0.08767 = 0.04994 0.00778 0.01947 0.02225 C9 1 -0.083017 0.995563 0.387087 11.00000 0.10640 0.08580 = 0.05153 -0.00403 0.02128 0.03750 AFIX 33 H9A 2 -0.083079 1.031255 0.339498 11.00000 -1.20000 H9B 2 -0.109213 1.026017 0.435716 11.00000 -1.20000 H9C 2 -0.009375 0.985596 0.399107 11.00000 -1.20000 AFIX 0 C10 1 -0.274947 0.924142 0.347611 11.00000 0.07725 0.12030 = 0.09799 -0.01091 0.02308 0.03777 AFIX 33 H10A 2 -0.274984 0.958505 0.299075 11.00000 -1.20000 H10B 2 -0.323534 0.868275 0.336178 11.00000 -1.20000 H10C 2 -0.299685 0.956381 0.395761 11.00000 -1.20000 AFIX 0 C11 1 -0.155377 0.852757 0.442987 11.00000 0.10918 0.11305 = 0.06217 0.00476 0.03843 0.02268 AFIX 33 H11A 2 -0.202265 0.796091 0.431497 11.00000 -1.20000 H11B 2 -0.081268 0.843708 0.454648 11.00000 -1.20000 H11C 2 -0.181107 0.884129 0.491257 11.00000 -1.20000 AFIX 0 C12 1 -0.166286 0.733269 0.246812 11.00000 0.07482 0.05809 = 0.07617 0.01982 0.02153 0.00356 C13 1 -0.129738 0.698911 0.161031 11.00000 0.09344 0.05886 = 0.07272 -0.00058 0.00990 -0.01476 AFIX 33 H13A 2 -0.154870 0.732183 0.117374 11.00000 -1.20000 H13B 2 -0.050735 0.705903 0.161574 11.00000 -1.20000 H13C 2 -0.160590 0.637005 0.150114 11.00000 -1.20000 AFIX 0 C14 1 -0.121152 0.674879 0.310708 11.00000 0.23224 0.06580 = 0.08058 0.03386 0.03013 0.03558 AFIX 33 H14A 2 -0.042055 0.684969 0.310529 11.00000 -1.20000 H14B 2 -0.144559 0.690196 0.366519 11.00000 -1.20000 H14C 2 -0.148802 0.613199 0.294769 11.00000 -1.20000 AFIX 0 C15 1 -0.290756 0.721480 0.243014 11.00000 0.06265 0.07625 = 0.28218 -0.02184 0.03251 -0.03008 AFIX 33 H15A 2 -0.314196 0.759131 0.202521 11.00000 -1.20000 H15B 2 -0.320685 0.660413 0.226179 11.00000 -1.20000 H15C 2 -0.316442 0.737410 0.297929 11.00000 -1.20000 AFIX 0 C16 1 0.385491 0.925728 0.153094 11.00000 0.05501 0.03378 = 0.04515 -0.00104 0.01087 0.00713 C17 1 0.342987 0.990820 0.095987 11.00000 0.05848 0.04711 = 0.05540 0.00512 0.01914 0.00581 AFIX 33 H17A 2 0.316256 0.959920 0.042623 11.00000 -1.20000 H17B 2 0.284175 1.014911 0.123018 11.00000 -1.20000 H17C 2 0.401925 1.038374 0.086577 11.00000 -1.20000 AFIX 0 C18 1 0.427933 0.975788 0.238064 11.00000 0.05797 0.04643 = 0.05043 -0.00451 -0.00265 -0.00020 AFIX 33 H18A 2 0.454693 0.935436 0.274169 11.00000 -1.20000 H18B 2 0.486715 1.023369 0.228394 11.00000 -1.20000 H18C 2 0.368966 0.999906 0.264834 11.00000 -1.20000 AFIX 0 C19 1 0.478631 0.889206 0.106560 11.00000 0.05936 0.06435 = 0.07112 0.00299 0.01744 0.01636 AFIX 33 H19A 2 0.507402 0.848026 0.140553 11.00000 -1.20000 H19B 2 0.450333 0.859193 0.053191 11.00000 -1.20000 H19C 2 0.536386 0.937565 0.096844 11.00000 -1.20000 AFIX 0 C20 1 0.306580 0.734376 0.206965 11.00000 0.07272 0.04165 = 0.05883 0.01483 0.02375 0.02694 C21 1 0.390859 0.755407 0.280881 11.00000 0.10211 0.07270 = 0.06150 0.02603 0.02989 0.05074 AFIX 33 H21A 2 0.456532 0.791236 0.262770 11.00000 -1.20000 H21B 2 0.360631 0.787372 0.326608 11.00000 -1.20000 H21C 2 0.408492 0.700858 0.299818 11.00000 -1.20000 AFIX 0 C22 1 0.353786 0.681203 0.133697 11.00000 0.10245 0.04078 = 0.08231 0.01071 0.03670 0.03475 AFIX 33 H22A 2 0.419585 0.716161 0.114765 11.00000 -1.20000 H22B 2 0.370897 0.626782 0.153328 11.00000 -1.20000 H22C 2 0.300177 0.667660 0.087519 11.00000 -1.20000 AFIX 0 C23 1 0.201333 0.676932 0.236081 11.00000 0.09087 0.03417 = 0.08205 0.02233 0.02392 0.01423 AFIX 33 H23A 2 0.148211 0.663658 0.189561 11.00000 -1.20000 H23B 2 0.219003 0.622398 0.255026 11.00000 -1.20000 H23C 2 0.171142 0.708912 0.281816 11.00000 -1.20000 AFIX 0 C24 1 0.452438 0.193621 0.329349 11.00000 0.04374 0.02698 = 0.03562 -0.00277 -0.00121 -0.01160 C25 1 0.399631 0.142876 0.389763 11.00000 0.03956 0.04552 = 0.04947 0.00861 0.00924 0.00027 AFIX 43 H25 2 0.323138 0.133022 0.391793 11.00000 -1.20000 AFIX 0 C26 1 0.463087 0.106996 0.447245 11.00000 0.06590 0.05861 = 0.03632 0.01179 0.01184 0.00287 AFIX 43 H26 2 0.429219 0.072732 0.488608 11.00000 -1.20000 AFIX 0 C27 1 0.575784 0.121815 0.443399 11.00000 0.06330 0.04384 = 0.03325 0.01083 0.00505 0.00809 AFIX 43 H27 2 0.618872 0.096047 0.480406 11.00000 -1.20000 AFIX 0 C28 1 0.624118 0.175978 0.383232 11.00000 0.05233 0.03244 = 0.03026 -0.00014 0.00526 0.01016 C29 1 0.386065 0.229566 0.263042 11.00000 0.03449 0.04443 = 0.06178 0.01282 -0.00381 -0.00752 AFIX 23 H29A 2 0.317302 0.240511 0.287059 11.00000 -1.20000 H29B 2 0.368088 0.184543 0.216121 11.00000 -1.20000 AFIX 0 C30 1 0.747781 0.195227 0.378011 11.00000 0.04419 0.03493 = 0.03307 -0.00037 -0.00069 0.00531 AFIX 23 H30A 2 0.770517 0.155898 0.333386 11.00000 -1.20000 H30B 2 0.781318 0.183153 0.431146 11.00000 -1.20000 AFIX 0 C31 1 0.386775 0.332243 0.114779 11.00000 0.06139 0.03710 = 0.04666 0.00718 0.00042 0.01611 C32 1 0.438356 0.268256 0.056715 11.00000 0.12746 0.09546 = 0.04665 0.01354 0.01341 0.05631 AFIX 33 H32A 2 0.424271 0.209818 0.077080 11.00000 -1.20000 H32B 2 0.406933 0.266236 0.000318 11.00000 -1.20000 H32C 2 0.516489 0.288244 0.056023 11.00000 -1.20000 AFIX 0 C33 1 0.412265 0.423499 0.078787 11.00000 0.10252 0.07200 = 0.06852 0.03825 0.01474 0.03242 AFIX 33 H33A 2 0.380971 0.466248 0.113781 11.00000 -1.20000 H33B 2 0.490689 0.441769 0.077847 11.00000 -1.20000 H33C 2 0.381134 0.419761 0.022142 11.00000 -1.20000 AFIX 0 C34 1 0.261227 0.301677 0.112920 11.00000 0.08280 0.05645 = 0.06878 0.00690 -0.01134 0.00703 AFIX 33 H34A 2 0.228153 0.341932 0.149557 11.00000 -1.20000 H34B 2 0.232019 0.301251 0.056030 11.00000 -1.20000 H34C 2 0.245101 0.242758 0.132012 11.00000 -1.20000 AFIX 0 C35 1 0.421813 0.424755 0.295950 11.00000 0.04700 0.03717 = 0.07375 -0.00923 -0.01012 0.01255 C36 1 0.450144 0.403196 0.385736 11.00000 0.10848 0.05777 = 0.06587 -0.01647 -0.01571 0.03048 AFIX 33 H36A 2 0.525129 0.393284 0.388999 11.00000 -1.20000 H36B 2 0.441324 0.452199 0.425073 11.00000 -1.20000 H36C 2 0.401809 0.350537 0.399642 11.00000 -1.20000 AFIX 0 C37 1 0.502123 0.512003 0.278939 11.00000 0.08033 0.03176 = 0.16328 0.00098 -0.02022 0.01332 AFIX 33 H37A 2 0.576843 0.501448 0.282246 11.00000 -1.20000 H37B 2 0.486047 0.529336 0.223437 11.00000 -1.20000 H37C 2 0.492723 0.558723 0.320704 11.00000 -1.20000 AFIX 0 C38 1 0.303713 0.440337 0.290953 11.00000 0.06787 0.06776 = 0.07542 -0.01475 0.00267 0.03089 AFIX 33 H38A 2 0.285770 0.453913 0.234471 11.00000 -1.20000 H38B 2 0.255428 0.387665 0.304892 11.00000 -1.20000 H38C 2 0.294943 0.489326 0.330323 11.00000 -1.20000 AFIX 0 C39 1 0.940720 0.313242 0.319221 11.00000 0.04077 0.05244 = 0.05015 -0.00149 0.00731 0.00495 C40 1 0.929802 0.261791 0.230581 11.00000 0.05461 0.07786 = 0.05701 -0.00591 0.01555 0.00093 AFIX 33 H40A 2 0.897520 0.200785 0.235771 11.00000 -1.20000 H40B 2 0.883648 0.288474 0.193760 11.00000 -1.20000 H40C 2 1.001472 0.264222 0.207271 11.00000 -1.20000 AFIX 0 C41 1 1.013157 0.265935 0.377196 11.00000 0.04778 0.06606 = 0.07164 0.00128 -0.00358 0.01889 AFIX 33 H41A 2 0.977685 0.205626 0.381858 11.00000 -1.20000 H41B 2 1.083968 0.265955 0.352983 11.00000 -1.20000 H41C 2 1.022489 0.297053 0.432499 11.00000 -1.20000 AFIX 0 C42 1 0.992072 0.409576 0.308897 11.00000 0.04929 0.05972 = 0.07984 0.01506 0.01421 0.00628 AFIX 33 H42A 2 0.999536 0.442631 0.363278 11.00000 -1.20000 H42B 2 1.063436 0.411284 0.285209 11.00000 -1.20000 H42C 2 0.945611 0.435535 0.271698 11.00000 -1.20000 AFIX 0 C43 1 0.796972 0.379387 0.460484 11.00000 0.05108 0.03256 = 0.05397 -0.00586 0.00502 0.00564 C44 1 0.895554 0.374728 0.520716 11.00000 0.08177 0.04652 = 0.06128 -0.01263 0.00140 0.00279 AFIX 33 H44A 2 0.896163 0.313871 0.532187 11.00000 -1.20000 H44B 2 0.962852 0.397989 0.494665 11.00000 -1.20000 H44C 2 0.889168 0.409418 0.572884 11.00000 -1.20000 AFIX 0 C45 1 0.793390 0.475929 0.440710 11.00000 0.09249 0.03682 = 0.08334 0.00287 0.03081 0.02274 AFIX 33 H45A 2 0.731360 0.477242 0.403106 11.00000 -1.20000 H45B 2 0.786443 0.511175 0.492439 11.00000 -1.20000 H45C 2 0.860127 0.499746 0.414220 11.00000 -1.20000 AFIX 0 C46 1 0.693447 0.341931 0.507938 11.00000 0.06635 0.04002 = 0.04651 -0.00799 0.00891 0.00251 AFIX 33 H46A 2 0.696508 0.281591 0.519985 11.00000 -1.20000 H46B 2 0.690655 0.377572 0.560123 11.00000 -1.20000 H46C 2 0.628746 0.343320 0.473241 11.00000 -1.20000 AFIX 0 C47 1 0.000000 0.500000 0.000000 10.25000 0.13977 0.11049 = 0.21229 0.02140 -0.02751 0.06750 C48 1 0.026827 0.412561 0.029775 11.00000 0.10907 0.11610 = 0.08906 0.02747 0.04061 0.06303 C49 1 0.079063 0.488640 0.068987 11.00000 0.07645 0.13806 = 0.10115 0.05308 -0.01713 -0.00185 HKLF 4 REM _G37_2_LT REM R1 = 0.0881 for 8592 Fo > 4sig(Fo) and 0.1348 for all 13229 data REM 578 parameters refined using 0 restraints END ; _cod_data_source_file Inorganics-205-3-21-_3_.cif _cod_data_source_block shelx-2 _cod_database_code 1556469 _shelx_estimated_absorpt_t_min 0.203 _shelx_estimated_absorpt_t_max 0.663 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.13503(7) 1.05720(5) 0.25034(5) 0.0410(2) Uani 1 d . . Br2 Br 0.18556(10) 0.88153(8) 0.40166(6) 0.0705(4) Uani 1 d . . Br3 Br 0.65851(8) 0.15988(6) 0.14615(6) 0.0494(2) Uani 1 d . . Br4 Br 0.73425(13) 0.42863(12) 0.15814(15) 0.0587(8) Uani 0.663(6) d A 1 Br4" Br 0.7171(5) 0.4040(3) 0.1044(4) 0.060(2) Uiso 0.247(8) d A 3 Br4' Br 0.7765(18) 0.3861(11) 0.0982(10) 0.081(7) Uiso 0.087(6) d B 2 Co1 Co 0.11684(9) 0.89415(7) 0.25623(6) 0.0379(3) Uani 1 d . . Co2 Co 0.64755(10) 0.30215(8) 0.22957(9) 0.0539(4) Uani 1 d . . P1 P -0.0956(2) 0.85016(17) 0.27294(15) 0.0496(6) Uani 1 d . . P2 P 0.26347(18) 0.83934(14) 0.17372(13) 0.0371(5) Uani 1 d . . P3 P 0.45532(18) 0.33198(14) 0.22218(15) 0.0406(5) Uani 1 d . . P4 P 0.79665(19) 0.31075(15) 0.35642(14) 0.0405(5) Uani 1 d . . O1 O 0.7383(13) 0.3597(11) 0.3060(9) 0.041(6) Uani 0.347(19) d A . O2 O -0.008(2) 0.8218(17) 0.2946(15) 0.060(10) Uani 0.27(2) d . . N1 N 0.0387(6) 0.8735(4) 0.1224(4) 0.0390(15) Uani 1 d . . N2 N 0.5631(5) 0.2116(4) 0.3275(4) 0.0307(13) Uani 1 d . . C1 C -0.0602(7) 0.8967(6) 0.1093(5) 0.044(2) Uani 1 d . . C2 C -0.1012(8) 0.9019(7) 0.0268(6) 0.059(3) Uani 1 d . . H2 H -0.1705 0.9172 0.018 0.071 Uiso 1 calc . . C3 C -0.0385(10) 0.8844(7) -0.0412(6) 0.067(3) Uani 1 d . . H3 H -0.063 0.8907 -0.0962 0.08 Uiso 1 calc . . C4 C 0.0599(8) 0.8579(7) -0.0267(5) 0.055(2) Uani 1 d . . H4 H 0.1028 0.8446 -0.072 0.066 Uiso 1 calc . . C5 C 0.0961(7) 0.8506(5) 0.0549(5) 0.0404(19) Uani 1 d . . C6 C -0.1266(7) 0.9126(6) 0.1850(5) 0.045(2) Uani 1 d . . H6A H -0.2043 0.8962 0.1691 0.054 Uiso 1 calc . . H6B H -0.1126 0.9756 0.2031 0.054 Uiso 1 calc . . C7 C 0.1940(8) 0.8052(6) 0.0692(5) 0.050(2) Uani 1 d . . H7A H 0.2462 0.8192 0.0251 0.06 Uiso 1 calc . . H7B H 0.1698 0.7412 0.0647 0.06 Uiso 1 calc . . C8 C -0.1577(9) 0.9070(8) 0.3665(6) 0.065(3) Uani 1 d . . C9 C -0.0830(11) 0.9956(8) 0.3871(7) 0.079(4) Uani 1 d . . H9A H -0.0831 1.0313 0.3395 0.095 Uiso 1 calc . . H9B H -0.1092 1.026 0.4357 0.095 Uiso 1 calc . . H9C H -0.0094 0.9856 0.3991 0.095 Uiso 1 calc . . C10 C -0.2749(10) 0.9241(10) 0.3476(9) 0.097(4) Uani 1 d . . H10A H -0.275 0.9585 0.2991 0.116 Uiso 1 calc . . H10B H -0.3235 0.8683 0.3362 0.116 Uiso 1 calc . . H10C H -0.2997 0.9564 0.3958 0.116 Uiso 1 calc . . C11 C -0.1554(12) 0.8528(10) 0.4430(7) 0.094(4) Uani 1 d . . H11A H -0.2023 0.7961 0.4315 0.113 Uiso 1 calc . . H11B H -0.0813 0.8437 0.4546 0.113 Uiso 1 calc . . H11C H -0.1811 0.8841 0.4913 0.113 Uiso 1 calc . . C12 C -0.1663(10) 0.7333(7) 0.2468(7) 0.070(3) Uani 1 d . . C13 C -0.1297(10) 0.6989(8) 0.1610(7) 0.078(3) Uani 1 d . . H13A H -0.1549 0.7322 0.1174 0.094 Uiso 1 calc . . H13B H -0.0507 0.7059 0.1616 0.094 Uiso 1 calc . . H13C H -0.1606 0.637 0.1501 0.094 Uiso 1 calc . . C14 C -0.1212(16) 0.6749(9) 0.3107(9) 0.123(6) Uani 1 d . . H14A H -0.0421 0.685 0.3105 0.148 Uiso 1 calc . . H14B H -0.1446 0.6902 0.3665 0.148 Uiso 1 calc . . H14C H -0.1488 0.6132 0.2948 0.148 Uiso 1 calc . . C15 C -0.2908(11) 0.7215(10) 0.2430(14) 0.146(8) Uani 1 d . . H15A H -0.3142 0.7591 0.2025 0.176 Uiso 1 calc . . H15B H -0.3207 0.6604 0.2262 0.176 Uiso 1 calc . . H15C H -0.3164 0.7374 0.2979 0.176 Uiso 1 calc . . C16 C 0.3855(7) 0.9257(5) 0.1531(5) 0.045(2) Uani 1 d . . C17 C 0.3430(8) 0.9908(6) 0.0960(6) 0.054(2) Uani 1 d . . H17A H 0.3163 0.9599 0.0426 0.064 Uiso 1 calc . . H17B H 0.2842 1.0149 0.123 0.064 Uiso 1 calc . . H17C H 0.4019 1.0384 0.0866 0.064 Uiso 1 calc . . C18 C 0.4279(8) 0.9758(6) 0.2381(6) 0.053(2) Uani 1 d . . H18A H 0.4547 0.9354 0.2742 0.064 Uiso 1 calc . . H18B H 0.4867 1.0234 0.2284 0.064 Uiso 1 calc . . H18C H 0.369 0.9999 0.2648 0.064 Uiso 1 calc . . C19 C 0.4786(8) 0.8892(7) 0.1066(7) 0.064(3) Uani 1 d . . H19A H 0.5074 0.848 0.1406 0.077 Uiso 1 calc . . H19B H 0.4503 0.8592 0.0532 0.077 Uiso 1 calc . . H19C H 0.5364 0.9376 0.0968 0.077 Uiso 1 calc . . C20 C 0.3066(9) 0.7344(6) 0.2070(6) 0.055(2) Uani 1 d . . C21 C 0.3909(10) 0.7554(8) 0.2809(7) 0.073(3) Uani 1 d . . H21A H 0.4565 0.7912 0.2628 0.088 Uiso 1 calc . . H21B H 0.3606 0.7874 0.3266 0.088 Uiso 1 calc . . H21C H 0.4085 0.7009 0.2998 0.088 Uiso 1 calc . . C22 C 0.3538(10) 0.6812(6) 0.1337(7) 0.072(3) Uani 1 d . . H22A H 0.4196 0.7162 0.1148 0.086 Uiso 1 calc . . H22B H 0.3709 0.6268 0.1533 0.086 Uiso 1 calc . . H22C H 0.3002 0.6677 0.0875 0.086 Uiso 1 calc . . C23 C 0.2013(9) 0.6769(6) 0.2361(7) 0.067(3) Uani 1 d . . H23A H 0.1482 0.6637 0.1896 0.081 Uiso 1 calc . . H23B H 0.219 0.6224 0.255 0.081 Uiso 1 calc . . H23C H 0.1711 0.7089 0.2818 0.081 Uiso 1 calc . . C24 C 0.4524(7) 0.1936(5) 0.3293(5) 0.0377(18) Uani 1 d . . C25 C 0.3996(7) 0.1429(6) 0.3898(6) 0.045(2) Uani 1 d . . H25 H 0.3231 0.133 0.3918 0.054 Uiso 1 calc . . C26 C 0.4631(8) 0.1070(7) 0.4472(6) 0.054(2) Uani 1 d . . H26 H 0.4292 0.0727 0.4886 0.065 Uiso 1 calc . . C27 C 0.5758(8) 0.1218(6) 0.4434(5) 0.046(2) Uani 1 d . . H27 H 0.6189 0.096 0.4804 0.056 Uiso 1 calc . . C28 C 0.6241(7) 0.1760(5) 0.3832(5) 0.0381(18) Uani 1 d . . C29 C 0.3861(7) 0.2296(6) 0.2630(6) 0.048(2) Uani 1 d . . H29A H 0.3173 0.2405 0.2871 0.058 Uiso 1 calc . . H29B H 0.3681 0.1845 0.2161 0.058 Uiso 1 calc . . C30 C 0.7478(6) 0.1952(5) 0.3780(5) 0.0377(18) Uani 1 d . . H30A H 0.7705 0.1559 0.3334 0.045 Uiso 1 calc . . H30B H 0.7813 0.1832 0.4311 0.045 Uiso 1 calc . . C31 C 0.3868(8) 0.3322(6) 0.1148(6) 0.047(2) Uani 1 d . . C32 C 0.4384(11) 0.2683(9) 0.0567(7) 0.085(4) Uani 1 d . . H32A H 0.4243 0.2098 0.0771 0.102 Uiso 1 calc . . H32B H 0.4069 0.2662 0.0003 0.102 Uiso 1 calc . . H32C H 0.5165 0.2882 0.056 0.102 Uiso 1 calc . . C33 C 0.4123(10) 0.4235(8) 0.0788(7) 0.077(3) Uani 1 d . . H33A H 0.381 0.4662 0.1138 0.093 Uiso 1 calc . . H33B H 0.4907 0.4418 0.0778 0.093 Uiso 1 calc . . H33C H 0.3811 0.4198 0.0221 0.093 Uiso 1 calc . . C34 C 0.2612(9) 0.3017(7) 0.1129(7) 0.070(3) Uani 1 d . . H34A H 0.2282 0.3419 0.1496 0.084 Uiso 1 calc . . H34B H 0.232 0.3013 0.056 0.084 Uiso 1 calc . . H34C H 0.2451 0.2428 0.132 0.084 Uiso 1 calc . . C35 C 0.4218(8) 0.4248(6) 0.2960(7) 0.053(2) Uani 1 d . . C36 C 0.4501(11) 0.4032(7) 0.3857(7) 0.077(3) Uani 1 d . . H36A H 0.5251 0.3933 0.389 0.092 Uiso 1 calc . . H36B H 0.4413 0.4522 0.4251 0.092 Uiso 1 calc . . H36C H 0.4018 0.3505 0.3996 0.092 Uiso 1 calc . . C37 C 0.5021(10) 0.5120(7) 0.2789(10) 0.092(4) Uani 1 d . . H37A H 0.5768 0.5014 0.2822 0.11 Uiso 1 calc . . H37B H 0.486 0.5293 0.2234 0.11 Uiso 1 calc . . H37C H 0.4927 0.5587 0.3207 0.11 Uiso 1 calc . . C38 C 0.3037(9) 0.4403(8) 0.2910(7) 0.069(3) Uani 1 d . . H38A H 0.2858 0.4539 0.2345 0.083 Uiso 1 calc . . H38B H 0.2554 0.3877 0.3049 0.083 Uiso 1 calc . . H38C H 0.2949 0.4893 0.3303 0.083 Uiso 1 calc . . C39 C 0.9407(7) 0.3132(6) 0.3192(6) 0.048(2) Uani 1 d . . C40 C 0.9298(8) 0.2618(8) 0.2306(6) 0.065(3) Uani 1 d . . H40A H 0.8975 0.2008 0.2358 0.078 Uiso 1 calc . . H40B H 0.8836 0.2885 0.1938 0.078 Uiso 1 calc . . H40C H 1.0015 0.2642 0.2073 0.078 Uiso 1 calc . . C41 C 1.0132(8) 0.2659(7) 0.3772(7) 0.061(3) Uani 1 d . . H41A H 0.9777 0.2056 0.3819 0.073 Uiso 1 calc . . H41B H 1.084 0.266 0.353 0.073 Uiso 1 calc . . H41C H 1.0225 0.2971 0.4325 0.073 Uiso 1 calc . . C42 C 0.9921(8) 0.4096(7) 0.3089(7) 0.063(3) Uani 1 d . . H42A H 0.9995 0.4426 0.3633 0.075 Uiso 1 calc . . H42B H 1.0634 0.4113 0.2852 0.075 Uiso 1 calc . . H42C H 0.9456 0.4355 0.2717 0.075 Uiso 1 calc . . C43 C 0.7970(7) 0.3794(6) 0.4605(6) 0.046(2) Uani 1 d . . C44 C 0.8956(9) 0.3747(7) 0.5207(6) 0.065(3) Uani 1 d . . H44A H 0.8962 0.3139 0.5322 0.078 Uiso 1 calc . . H44B H 0.9629 0.398 0.4947 0.078 Uiso 1 calc . . H44C H 0.8892 0.4094 0.5729 0.078 Uiso 1 calc . . C45 C 0.7934(10) 0.4759(6) 0.4407(7) 0.069(3) Uani 1 d . . H45A H 0.7314 0.4772 0.4031 0.083 Uiso 1 calc . . H45B H 0.7864 0.5112 0.4924 0.083 Uiso 1 calc . . H45C H 0.8601 0.4997 0.4142 0.083 Uiso 1 calc . . C46 C 0.6934(8) 0.3419(6) 0.5079(6) 0.052(2) Uani 1 d . . H46A H 0.6965 0.2816 0.52 0.063 Uiso 1 calc . . H46B H 0.6907 0.3776 0.5601 0.063 Uiso 1 calc . . H46C H 0.6287 0.3433 0.4732 0.063 Uiso 1 calc . . C47 C 0 0.5 0 0.15(2) Uani 0.5 d . . C48 C 0.0268(14) 0.4126(11) 0.0298(9) 0.098(5) Uani 1 d . . C49 C 0.0791(12) 0.4886(13) 0.0690(10) 0.106(5) Uani 1 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 Br1 0.0459(5) 0.0329(4) 0.0436(5) 0.0030(3) -0.0030(3) 0.0054(4) Br2 0.1024(9) 0.0944(8) 0.0314(5) 0.0173(5) 0.0094(5) 0.0596(7) Br3 0.0518(5) 0.0537(5) 0.0403(5) -0.0041(4) 0.0091(4) 0.0045(4) Br4 0.0481(9) 0.0536(11) 0.0738(16) 0.0310(10) 0.0064(8) -0.0053(7) Co1 0.0510(7) 0.0344(6) 0.0301(5) 0.0064(4) 0.0069(5) 0.0101(5) Co2 0.0457(7) 0.0338(6) 0.0817(10) 0.0067(6) 0.0134(6) 0.0025(5) P1 0.0601(15) 0.0556(15) 0.0386(12) 0.0103(10) 0.0069(11) 0.0226(12) P2 0.0502(12) 0.0327(11) 0.0297(10) 0.0038(8) 0.0061(9) 0.0098(10) P3 0.0420(12) 0.0295(11) 0.0519(13) 0.0073(9) 0.0103(10) 0.0078(9) P4 0.0442(12) 0.0357(11) 0.0433(12) 0.0066(9) 0.0095(9) 0.0090(10) O1 0.049(11) 0.044(10) 0.030(9) 0.003(7) 0.001(7) 0.009(8) O2 0.055(17) 0.069(19) 0.053(16) -0.018(12) -0.006(11) 0.014(13) N1 0.045(4) 0.038(4) 0.033(3) 0.008(3) -0.002(3) 0.004(3) N2 0.035(3) 0.024(3) 0.030(3) 0.000(2) 0.006(3) -0.004(3) C1 0.050(5) 0.038(5) 0.045(5) 0.010(4) -0.003(4) 0.005(4) C2 0.051(6) 0.062(6) 0.059(6) 0.009(5) -0.028(5) -0.004(5) C3 0.089(8) 0.064(7) 0.039(5) 0.006(5) -0.013(5) -0.012(6) C4 0.061(6) 0.065(6) 0.031(4) -0.011(4) -0.001(4) -0.007(5) C5 0.052(5) 0.039(4) 0.025(4) 0.003(3) 0.003(3) -0.009(4) C6 0.037(4) 0.046(5) 0.053(5) 0.008(4) -0.002(4) 0.004(4) C7 0.075(6) 0.039(5) 0.032(4) -0.001(4) 0.015(4) 0.000(5) C8 0.061(6) 0.088(8) 0.050(6) 0.008(5) 0.019(5) 0.022(6) C9 0.106(10) 0.086(9) 0.052(6) -0.004(6) 0.021(6) 0.037(8) C10 0.077(9) 0.120(12) 0.098(10) -0.011(9) 0.023(7) 0.038(8) C11 0.109(10) 0.113(11) 0.062(8) 0.005(7) 0.038(7) 0.023(9) C12 0.075(7) 0.058(7) 0.076(8) 0.020(6) 0.022(6) 0.004(6) C13 0.093(9) 0.059(7) 0.073(8) -0.001(6) 0.010(7) -0.015(6) C14 0.23(2) 0.066(8) 0.081(10) 0.034(7) 0.030(11) 0.036(11) C15 0.063(9) 0.076(10) 0.28(3) -0.022(13) 0.033(12) -0.030(8) C16 0.055(5) 0.034(4) 0.045(5) -0.001(4) 0.011(4) 0.007(4) C17 0.058(6) 0.047(5) 0.055(6) 0.005(4) 0.019(5) 0.006(5) C18 0.058(6) 0.046(5) 0.050(5) -0.005(4) -0.003(4) 0.000(5) C19 0.059(6) 0.064(7) 0.071(7) 0.003(5) 0.017(5) 0.016(5) C20 0.073(6) 0.042(5) 0.059(6) 0.015(4) 0.024(5) 0.027(5) C21 0.102(9) 0.073(7) 0.061(7) 0.026(6) 0.030(6) 0.051(7) C22 0.102(9) 0.041(5) 0.082(8) 0.011(5) 0.037(7) 0.035(6) C23 0.091(8) 0.034(5) 0.082(8) 0.022(5) 0.024(6) 0.014(5) C24 0.044(5) 0.027(4) 0.036(4) -0.003(3) -0.001(3) -0.012(3) C25 0.040(5) 0.046(5) 0.049(5) 0.009(4) 0.009(4) 0.000(4) C26 0.066(6) 0.059(6) 0.036(5) 0.012(4) 0.012(4) 0.003(5) C27 0.063(6) 0.044(5) 0.033(4) 0.011(4) 0.005(4) 0.008(4) C28 0.052(5) 0.032(4) 0.030(4) 0.000(3) 0.005(3) 0.010(4) C29 0.034(4) 0.044(5) 0.062(6) 0.013(4) -0.004(4) -0.008(4) C30 0.044(5) 0.035(4) 0.033(4) 0.000(3) -0.001(3) 0.005(4) C31 0.061(6) 0.037(5) 0.047(5) 0.007(4) 0.000(4) 0.016(4) C32 0.127(11) 0.095(9) 0.047(6) 0.014(6) 0.013(6) 0.056(8) C33 0.103(9) 0.072(8) 0.069(7) 0.038(6) 0.015(6) 0.032(7) C34 0.083(8) 0.056(6) 0.069(7) 0.007(5) -0.011(6) 0.007(6) C35 0.047(5) 0.037(5) 0.074(7) -0.009(4) -0.010(5) 0.013(4) C36 0.108(10) 0.058(7) 0.066(7) -0.016(5) -0.016(7) 0.030(7) C37 0.080(8) 0.032(5) 0.163(14) 0.001(7) -0.020(8) 0.013(6) C38 0.068(7) 0.068(7) 0.075(7) -0.015(6) 0.003(6) 0.031(6) C39 0.041(5) 0.052(5) 0.050(5) -0.001(4) 0.007(4) 0.005(4) C40 0.055(6) 0.078(7) 0.057(6) -0.006(5) 0.016(5) 0.001(5) C41 0.048(5) 0.066(7) 0.072(7) 0.001(5) -0.004(5) 0.019(5) C42 0.049(6) 0.060(6) 0.080(7) 0.015(5) 0.014(5) 0.006(5) C43 0.051(5) 0.033(4) 0.054(5) -0.006(4) 0.005(4) 0.006(4) C44 0.082(7) 0.047(6) 0.061(6) -0.013(5) 0.001(5) 0.003(5) C45 0.092(8) 0.037(5) 0.083(8) 0.003(5) 0.031(6) 0.023(5) C46 0.066(6) 0.040(5) 0.047(5) -0.008(4) 0.009(4) 0.003(5) C47 0.14(4) 0.11(4) 0.21(6) 0.02(4) -0.03(4) 0.07(4) C48 0.109(11) 0.116(12) 0.089(10) 0.027(9) 0.041(9) 0.063(10) C49 0.076(9) 0.138(15) 0.101(11) 0.053(11) -0.017(8) -0.002(9) 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 0 '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' Co Co 0.3494 0.9721 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 '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 O2 Co1 N1 89.2(7) . . O2 Co1 Br2 81.5(7) . . N1 Co1 Br2 167.49(18) . . O2 Co1 Br1 124.2(7) . . N1 Co1 Br1 90.13(17) . . Br2 Co1 Br1 101.99(5) . . O2 Co1 P2 124.9(7) . . N1 Co1 P2 78.16(18) . . Br2 Co1 P2 100.36(7) . . Br1 Co1 P2 109.40(7) . . O2 Co1 P1 27.3(8) . . N1 Co1 P1 73.43(18) . . Br2 Co1 P1 100.83(7) . . Br1 Co1 P1 101.08(7) . . P2 Co1 P1 137.96(9) . . O1 Co2 N2 91.3(5) . . O1 Co2 Br4 77.2(5) . . N2 Co2 Br4 164.08(17) . . O1 Co2 P3 119.3(5) . . N2 Co2 P3 77.78(17) . . Br4 Co2 P3 98.14(8) . . O1 Co2 Br3 128.8(5) . . N2 Co2 Br3 84.51(15) . . Br4 Co2 Br3 111.25(8) . . P3 Co2 Br3 109.51(8) . . O1 Co2 P4 27.5(5) . . N2 Co2 P4 74.64(17) . . Br4 Co2 P4 98.31(8) . . P3 Co2 P4 133.35(9) . . Br3 Co2 P4 104.48(7) . . O1 Co2 Br4" 95.8(5) . . N2 Co2 Br4" 171.7(2) . . P3 Co2 Br4" 94.98(16) . . Br3 Co2 Br4" 94.33(14) . . P4 Co2 Br4" 113.51(16) . . O2 P1 C6 131.3(12) . . O2 P1 C12 90.1(12) . . C6 P1 C12 106.4(5) . . O2 P1 C8 112.0(11) . . C6 P1 C8 103.3(5) . . C12 P1 C8 112.5(5) . . O2 P1 Co1 42.2(12) . . C6 P1 Co1 92.3(3) . . C12 P1 Co1 120.7(4) . . C8 P1 Co1 116.9(4) . . C7 P2 C20 103.5(4) . . C7 P2 C16 105.4(4) . . C20 P2 C16 111.8(4) . . C7 P2 Co1 102.5(3) . . C20 P2 Co1 116.1(3) . . C16 P2 Co1 115.7(3) . . C29 P3 C35 105.6(5) . . C29 P3 C31 103.7(4) . . C35 P3 C31 110.8(4) . . C29 P3 Co2 98.7(3) . . C35 P3 Co2 116.9(3) . . C31 P3 Co2 118.4(3) . . O1 P4 C30 123.8(7) . . O1 P4 C43 98.9(7) . . C30 P4 C43 106.5(4) . . O1 P4 C39 110.8(7) . . C30 P4 C39 105.5(4) . . C43 P4 C39 110.8(4) . . O1 P4 Co2 34.7(7) . . C30 P4 Co2 91.9(3) . . C43 P4 Co2 125.1(3) . . C39 P4 Co2 113.1(3) . . P4 O1 Co2 117.8(10) . . P1 O2 Co1 110.5(17) . . C1 N1 C5 119.1(7) . . C1 N1 Co1 118.8(5) . . C5 N1 Co1 121.4(5) . . C28 N2 C24 119.4(6) . . C28 N2 Co2 120.2(5) . . C24 N2 Co2 120.4(5) . . N1 C1 C2 120.6(9) . . N1 C1 C6 117.8(7) . . C2 C1 C6 121.6(8) . . C3 C2 C1 119.6(9) . . C3 C2 H2 120.2 . . C1 C2 H2 120.2 . . C4 C3 C2 118.9(9) . . C4 C3 H3 120.6 . . C2 C3 H3 120.6 . . C3 C4 C5 119.9(9) . . C3 C4 H4 120 . . C5 C4 H4 120 . . N1 C5 C4 121.6(9) . . N1 C5 C7 118.9(7) . . C4 C5 C7 119.0(8) . . C1 C6 P1 113.0(6) . . C1 C6 H6A 109 . . P1 C6 H6A 109 . . C1 C6 H6B 109 . . P1 C6 H6B 109 . . H6A C6 H6B 107.8 . . C5 C7 P2 112.4(6) . . C5 C7 H7A 109.1 . . P2 C7 H7A 109.1 . . C5 C7 H7B 109.1 . . P2 C7 H7B 109.1 . . H7A C7 H7B 107.9 . . C11 C8 C9 107.8(10) . . C11 C8 C10 110.5(10) . . C9 C8 C10 108.8(10) . . C11 C8 P1 109.8(8) . . C9 C8 P1 106.2(7) . . C10 C8 P1 113.5(8) . . C8 C9 H9A 109.5 . . C8 C9 H9B 109.5 . . H9A C9 H9B 109.5 . . C8 C9 H9C 109.5 . . H9A C9 H9C 109.5 . . H9B C9 H9C 109.5 . . C8 C10 H10A 109.5 . . C8 C10 H10B 109.5 . . H10A C10 H10B 109.5 . . C8 C10 H10C 109.5 . . H10A C10 H10C 109.5 . . H10B C10 H10C 109.5 . . C8 C11 H11A 109.5 . . C8 C11 H11B 109.5 . . H11A C11 H11B 109.5 . . C8 C11 H11C 109.5 . . H11A C11 H11C 109.5 . . H11B C11 H11C 109.5 . . C14 C12 C15 113.0(12) . . C14 C12 C13 104.3(10) . . C15 C12 C13 107.7(12) . . C14 C12 P1 107.2(9) . . C15 C12 P1 114.6(9) . . C13 C12 P1 109.5(7) . . 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 . . C12 C15 H15A 109.5 . . C12 C15 H15B 109.5 . . H15A C15 H15B 109.5 . . C12 C15 H15C 109.5 . . H15A C15 H15C 109.5 . . H15B C15 H15C 109.5 . . C17 C16 C18 109.0(7) . . C17 C16 C19 107.1(7) . . C18 C16 C19 111.1(8) . . C17 C16 P2 106.6(6) . . C18 C16 P2 108.1(6) . . C19 C16 P2 114.7(6) . . C16 C17 H17A 109.5 . . C16 C17 H17B 109.5 . . H17A C17 H17B 109.5 . . C16 C17 H17C 109.5 . . H17A C17 H17C 109.5 . . H17B C17 H17C 109.5 . . C16 C18 H18A 109.5 . . C16 C18 H18B 109.5 . . H18A C18 H18B 109.5 . . C16 C18 H18C 109.5 . . H18A C18 H18C 109.5 . . H18B C18 H18C 109.5 . . C16 C19 H19A 109.5 . . C16 C19 H19B 109.5 . . H19A C19 H19B 109.5 . . C16 C19 H19C 109.5 . . H19A C19 H19C 109.5 . . H19B C19 H19C 109.5 . . C23 C20 C21 109.4(9) . . C23 C20 C22 108.4(9) . . C21 C20 C22 109.8(9) . . C23 C20 P2 105.9(6) . . C21 C20 P2 110.3(7) . . C22 C20 P2 112.9(7) . . 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 . . C20 C23 H23A 109.5 . . C20 C23 H23B 109.5 . . H23A C23 H23B 109.5 . . C20 C23 H23C 109.5 . . H23A C23 H23C 109.5 . . H23B C23 H23C 109.5 . . N2 C24 C25 121.7(8) . . N2 C24 C29 118.4(7) . . C25 C24 C29 119.9(7) . . C24 C25 C26 118.5(8) . . C24 C25 H25 120.8 . . C26 C25 H25 120.8 . . C27 C26 C25 120.2(8) . . C27 C26 H26 119.9 . . C25 C26 H26 119.9 . . C26 C27 C28 118.6(8) . . C26 C27 H27 120.7 . . C28 C27 H27 120.7 . . N2 C28 C27 121.6(8) . . N2 C28 C30 118.2(7) . . C27 C28 C30 120.2(7) . . C24 C29 P3 114.2(6) . . C24 C29 H29A 108.7 . . P3 C29 H29A 108.7 . . C24 C29 H29B 108.7 . . P3 C29 H29B 108.7 . . H29A C29 H29B 107.6 . . C28 C30 P4 111.8(5) . . C28 C30 H30A 109.3 . . P4 C30 H30A 109.3 . . C28 C30 H30B 109.3 . . P4 C30 H30B 109.3 . . H30A C30 H30B 107.9 . . C32 C31 C33 106.7(9) . . C32 C31 C34 109.1(9) . . C33 C31 C34 109.3(8) . . C32 C31 P3 105.7(7) . . C33 C31 P3 111.9(7) . . C34 C31 P3 113.8(7) . . C31 C32 H32A 109.5 . . C31 C32 H32B 109.5 . . H32A C32 H32B 109.5 . . C31 C32 H32C 109.5 . . H32A C32 H32C 109.5 . . H32B C32 H32C 109.5 . . C31 C33 H33A 109.5 . . C31 C33 H33B 109.5 . . H33A C33 H33B 109.5 . . C31 C33 H33C 109.5 . . H33A C33 H33C 109.5 . . H33B C33 H33C 109.5 . . C31 C34 H34A 109.5 . . C31 C34 H34B 109.5 . . H34A C34 H34B 109.5 . . C31 C34 H34C 109.5 . . H34A C34 H34C 109.5 . . H34B C34 H34C 109.5 . . C38 C35 C36 109.4(9) . . C38 C35 C37 110.1(8) . . C36 C35 C37 106.3(9) . . C38 C35 P3 115.6(7) . . C36 C35 P3 106.9(6) . . C37 C35 P3 108.1(8) . . C35 C36 H36A 109.5 . . C35 C36 H36B 109.5 . . H36A C36 H36B 109.5 . . C35 C36 H36C 109.5 . . H36A C36 H36C 109.5 . . H36B C36 H36C 109.5 . . C35 C37 H37A 109.5 . . C35 C37 H37B 109.5 . . H37A C37 H37B 109.5 . . C35 C37 H37C 109.5 . . H37A C37 H37C 109.5 . . H37B C37 H37C 109.5 . . C35 C38 H38A 109.5 . . C35 C38 H38B 109.5 . . H38A C38 H38B 109.5 . . C35 C38 H38C 109.5 . . H38A C38 H38C 109.5 . . H38B C38 H38C 109.5 . . C42 C39 C40 108.2(8) . . C42 C39 C41 112.4(8) . . C40 C39 C41 107.5(8) . . C42 C39 P4 108.7(6) . . C40 C39 P4 106.3(6) . . C41 C39 P4 113.4(6) . . C39 C40 H40A 109.5 . . C39 C40 H40B 109.5 . . H40A C40 H40B 109.5 . . C39 C40 H40C 109.5 . . H40A C40 H40C 109.5 . . H40B C40 H40C 109.5 . . C39 C41 H41A 109.5 . . C39 C41 H41B 109.5 . . H41A C41 H41B 109.5 . . C39 C41 H41C 109.5 . . H41A C41 H41C 109.5 . . H41B C41 H41C 109.5 . . C39 C42 H42A 109.5 . . C39 C42 H42B 109.5 . . H42A C42 H42B 109.5 . . C39 C42 H42C 109.5 . . H42A C42 H42C 109.5 . . H42B C42 H42C 109.5 . . C45 C43 C44 110.9(8) . . C45 C43 C46 110.1(8) . . C44 C43 C46 105.7(8) . . C45 C43 P4 107.8(7) . . C44 C43 P4 114.0(6) . . C46 C43 P4 108.3(6) . . C43 C44 H44A 109.5 . . C43 C44 H44B 109.5 . . H44A C44 H44B 109.5 . . C43 C44 H44C 109.5 . . H44A C44 H44C 109.5 . . H44B C44 H44C 109.5 . . C43 C45 H45A 109.5 . . C43 C45 H45B 109.5 . . H45A C45 H45B 109.5 . . C43 C45 H45C 109.5 . . H45A C45 H45C 109.5 . . H45B C45 H45C 109.5 . . C43 C46 H46A 109.5 . . C43 C46 H46B 109.5 . . H46A C46 H46B 109.5 . . C43 C46 H46C 109.5 . . H46A C46 H46C 109.5 . . H46B C46 H46C 109.5 . . C49 C47 C49 180 . 2_565 C49 C47 C48 52.5(8) . . C49 C47 C48 127.5(8) 2_565 . C49 C47 C48 127.5(8) . 2_565 C49 C47 C48 52.5(8) 2_565 2_565 C48 C47 C48 180 . 2_565 C49 C48 C47 62.0(9) . . C48 C49 C47 65.5(9) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Br1 Co1 2.4697(14) . Br2 Co1 2.4629(14) . Br3 Co2 2.4836(16) . Br4 Co2 2.4142(18) . Br4" Co2 2.674(6) . Co1 O2 1.87(3) . Co1 N1 2.283(6) . Co1 P2 2.472(2) . Co1 P1 2.614(3) . Co2 O1 1.715(16) . Co2 N2 2.301(6) . Co2 P3 2.483(3) . Co2 P4 2.667(3) . P1 O2 1.28(2) . P1 C6 1.808(9) . P1 C12 1.864(11) . P1 C8 1.901(10) . P2 C7 1.844(9) . P2 C20 1.874(9) . P2 C16 1.879(9) . P3 C29 1.821(8) . P3 C35 1.875(9) . P3 C31 1.879(9) . P4 O1 1.394(16) . P4 C30 1.825(8) . P4 C43 1.886(9) . P4 C39 1.876(9) . N1 C1 1.337(11) . N1 C5 1.350(10) . N2 C28 1.345(10) . N2 C24 1.346(10) . C1 C2 1.400(12) . C1 C6 1.494(12) . C2 C3 1.375(15) . C2 H2 0.93 . C3 C4 1.358(15) . C3 H3 0.93 . C4 C5 1.374(11) . C4 H4 0.93 . C5 C7 1.506(13) . C6 H6A 0.97 . C6 H6B 0.97 . C7 H7A 0.97 . C7 H7B 0.97 . C8 C11 1.516(16) . C8 C9 1.514(16) . C8 C10 1.534(15) . C9 H9A 0.96 . C9 H9B 0.96 . C9 H9C 0.96 . C10 H10A 0.96 . C10 H10B 0.96 . C10 H10C 0.96 . C11 H11A 0.96 . C11 H11B 0.96 . C11 H11C 0.96 . C12 C14 1.545(17) . C12 C15 1.511(17) . C12 C13 1.524(15) . C13 H13A 0.96 . C13 H13B 0.96 . C13 H13C 0.96 . C14 H14A 0.96 . C14 H14B 0.96 . C14 H14C 0.96 . C15 H15A 0.96 . C15 H15B 0.96 . C15 H15C 0.96 . C16 C17 1.534(12) . C16 C18 1.533(12) . C16 C19 1.536(12) . C17 H17A 0.96 . C17 H17B 0.96 . C17 H17C 0.96 . C18 H18A 0.96 . C18 H18B 0.96 . C18 H18C 0.96 . C19 H19A 0.96 . C19 H19B 0.96 . C19 H19C 0.96 . C20 C23 1.539(13) . C20 C21 1.524(15) . C20 C22 1.547(12) . C21 H21A 0.96 . C21 H21B 0.96 . C21 H21C 0.96 . C22 H22A 0.96 . C22 H22B 0.96 . C22 H22C 0.96 . C23 H23A 0.96 . C23 H23B 0.96 . C23 H23C 0.96 . C24 C25 1.380(11) . C24 C29 1.502(11) . C25 C26 1.383(12) . C25 H25 0.93 . C26 C27 1.371(13) . C26 H26 0.93 . C27 C28 1.385(11) . C27 H27 0.93 . C28 C30 1.507(11) . C29 H29A 0.97 . C29 H29B 0.97 . C30 H30A 0.97 . C30 H30B 0.97 . C31 C32 1.518(13) . C31 C33 1.529(13) . C31 C34 1.537(14) . C32 H32A 0.96 . C32 H32B 0.96 . C32 H32C 0.96 . C33 H33A 0.96 . C33 H33B 0.96 . C33 H33C 0.96 . C34 H34A 0.96 . C34 H34B 0.96 . C34 H34C 0.96 . C35 C38 1.512(13) . C35 C36 1.525(14) . C35 C37 1.566(14) . C36 H36A 0.96 . C36 H36B 0.96 . C36 H36C 0.96 . C37 H37A 0.96 . C37 H37B 0.96 . C37 H37C 0.96 . C38 H38A 0.96 . C38 H38B 0.96 . C38 H38C 0.96 . C39 C42 1.523(13) . C39 C40 1.549(13) . C39 C41 1.557(13) . C40 H40A 0.96 . C40 H40B 0.96 . C40 H40C 0.96 . C41 H41A 0.96 . C41 H41B 0.96 . C41 H41C 0.96 . C42 H42A 0.96 . C42 H42B 0.96 . C42 H42C 0.96 . C43 C45 1.535(12) . C43 C44 1.538(13) . C43 C46 1.542(12) . C44 H44A 0.96 . C44 H44B 0.96 . C44 H44C 0.96 . C45 H45A 0.96 . C45 H45B 0.96 . C45 H45C 0.96 . C46 H46A 0.96 . C46 H46B 0.96 . C46 H46C 0.96 . C47 C49 1.483(14) . C47 C49 1.483(14) 2_565 C47 C48 1.529(14) . C47 C48 1.529(14) 2_565 C48 C49 1.33(2) . 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_site_symmetry_A C6 H6B Br1 0.97 3.15 3.671(9) 115.6 . C7 H7A Br3 0.97 2.99 3.925(8) 161.3 2_665 C9 H9A Br1 0.96 3.04 3.535(12) 113.4 . C9 H9B Br2 0.96 3.09 4.045(10) 176.8 2_576 C9 H9C Br2 0.96 3.09 3.990(12) 157.1 . C17 H17B Br1 0.96 2.87 3.786(9) 160.5 . C18 H18B Br3 0.96 3.09 4.025(10) 164.4 1_565 C21 H21B Br2 0.96 3 3.879(10) 152.4 . C22 H22C Br4" 0.96 3.14 3.924(14) 139.8 2_665 C22 H22C Br4' 0.96 3.08 3.96(2) 154.6 2_665 C23 H23C Br2 0.96 3.11 3.962(11) 148.6 . C27 H27 Br2 0.93 2.97 3.788(9) 147.9 2_666 C30 H30B Br2 0.97 2.93 3.866(8) 162.5 2_666 C32 H32C Br4" 0.96 2.84 3.733(16) 154.7 . C33 H33B Br4" 0.96 2.96 3.825(14) 150.2 . C37 H37A Br4 0.96 3.07 3.813(13) 135.4 . C40 H40B Br4 0.96 3.11 3.986(12) 152 . C40 H40B Br4' 0.96 2.67 3.62(2) 171.1 . C42 H42C Br4 0.96 3.11 3.984(11) 152.5 . 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C30 P4 O1 Co2 -25.9(13) . . . . C43 P4 O1 Co2 -142.7(9) . . . . C39 P4 O1 Co2 100.9(10) . . . . N2 Co2 O1 P4 52.0(10) . . . . Br4 Co2 O1 P4 -139.0(11) . . . . P3 Co2 O1 P4 128.7(9) . . . . Br3 Co2 O1 P4 -31.9(14) . . . . Br4" Co2 O1 P4 -132.2(10) . . . . C6 P1 O2 Co1 27(2) . . . . C12 P1 O2 Co1 139.3(11) . . . . C8 P1 O2 Co1 -106.2(12) . . . . N1 Co1 O2 P1 -53.6(13) . . . . Br2 Co1 O2 P1 134.8(14) . . . . Br1 Co1 O2 P1 36.0(17) . . . . P2 Co1 O2 P1 -128.5(11) . . . . C5 N1 C1 C2 -3.5(12) . . . . Co1 N1 C1 C2 167.2(7) . . . . C5 N1 C1 C6 173.9(7) . . . . Co1 N1 C1 C6 -15.4(10) . . . . N1 C1 C2 C3 -1.0(14) . . . . C6 C1 C2 C3 -178.2(9) . . . . C1 C2 C3 C4 3.4(15) . . . . C2 C3 C4 C5 -1.3(15) . . . . C1 N1 C5 C4 5.7(12) . . . . Co1 N1 C5 C4 -164.8(7) . . . . C1 N1 C5 C7 -166.3(7) . . . . Co1 N1 C5 C7 23.2(10) . . . . C3 C4 C5 N1 -3.3(14) . . . . C3 C4 C5 C7 168.7(9) . . . . N1 C1 C6 P1 -27.4(10) . . . . C2 C1 C6 P1 149.9(7) . . . . O2 P1 C6 C1 28.1(16) . . . . C12 P1 C6 C1 -77.0(7) . . . . C8 P1 C6 C1 164.3(7) . . . . Co1 P1 C6 C1 46.0(6) . . . . N1 C5 C7 P2 -30.5(10) . . . . C4 C5 C7 P2 157.3(7) . . . . C20 P2 C7 C5 143.2(6) . . . . C16 P2 C7 C5 -99.3(6) . . . . Co1 P2 C7 C5 22.1(6) . . . . O2 P1 C12 C14 34.5(14) . . . . C6 P1 C12 C14 168.0(8) . . . . C8 P1 C12 C14 -79.5(10) . . . . Co1 P1 C12 C14 65.1(9) . . . . O2 P1 C12 C15 160.8(16) . . . . C6 P1 C12 C15 -65.7(12) . . . . C8 P1 C12 C15 46.7(13) . . . . Co1 P1 C12 C15 -168.6(10) . . . . O2 P1 C12 C13 -78.1(14) . . . . C6 P1 C12 C13 55.4(9) . . . . C8 P1 C12 C13 167.9(8) . . . . Co1 P1 C12 C13 -47.5(10) . . . . C7 P2 C16 C17 47.2(7) . . . . C20 P2 C16 C17 158.9(6) . . . . Co1 P2 C16 C17 -65.3(6) . . . . C7 P2 C16 C18 164.2(6) . . . . C20 P2 C16 C18 -84.0(7) . . . . Co1 P2 C16 C18 51.8(7) . . . . C7 P2 C16 C19 -71.2(8) . . . . C20 P2 C16 C19 40.6(8) . . . . Co1 P2 C16 C19 176.4(6) . . . . C7 P2 C20 C23 -76.5(7) . . . . C16 P2 C20 C23 170.6(7) . . . . Co1 P2 C20 C23 34.9(8) . . . . C7 P2 C20 C21 165.2(7) . . . . C16 P2 C20 C21 52.3(7) . . . . Co1 P2 C20 C21 -83.3(7) . . . . C7 P2 C20 C22 42.0(9) . . . . C16 P2 C20 C22 -70.9(9) . . . . Co1 P2 C20 C22 153.4(7) . . . . C28 N2 C24 C25 3.2(11) . . . . Co2 N2 C24 C25 -177.0(6) . . . . C28 N2 C24 C29 -176.3(7) . . . . Co2 N2 C24 C29 3.5(9) . . . . N2 C24 C25 C26 -2.7(12) . . . . C29 C24 C25 C26 176.7(8) . . . . C24 C25 C26 C27 -0.2(14) . . . . C25 C26 C27 C28 2.5(14) . . . . C24 N2 C28 C27 -0.8(11) . . . . Co2 N2 C28 C27 179.5(6) . . . . C24 N2 C28 C30 178.3(7) . . . . Co2 N2 C28 C30 -1.5(9) . . . . C26 C27 C28 N2 -2.1(12) . . . . C26 C27 C28 C30 178.9(8) . . . . N2 C24 C29 P3 -28.0(10) . . . . C25 C24 C29 P3 152.5(7) . . . . C35 P3 C29 C24 -87.2(7) . . . . C31 P3 C29 C24 156.1(7) . . . . Co2 P3 C29 C24 34.0(7) . . . . N2 C28 C30 P4 40.2(8) . . . . C27 C28 C30 P4 -140.7(7) . . . . O1 P4 C30 C28 -33.9(10) . . . . C43 P4 C30 C28 79.2(6) . . . . C39 P4 C30 C28 -163.0(6) . . . . Co2 P4 C30 C28 -48.3(5) . . . . C29 P3 C31 C32 -78.6(8) . . . . C35 P3 C31 C32 168.4(7) . . . . Co2 P3 C31 C32 29.4(8) . . . . C29 P3 C31 C33 165.6(7) . . . . C35 P3 C31 C33 52.7(8) . . . . Co2 P3 C31 C33 -86.4(7) . . . . C29 P3 C31 C34 41.2(8) . . . . C35 P3 C31 C34 -71.8(8) . . . . Co2 P3 C31 C34 149.1(6) . . . . C29 P3 C35 C38 -70.5(9) . . . . C31 P3 C35 C38 41.2(9) . . . . Co2 P3 C35 C38 -179.1(7) . . . . C29 P3 C35 C36 51.5(8) . . . . C31 P3 C35 C36 163.3(7) . . . . Co2 P3 C35 C36 -57.0(8) . . . . C29 P3 C35 C37 165.6(7) . . . . C31 P3 C35 C37 -82.7(8) . . . . Co2 P3 C35 C37 57.1(8) . . . . O1 P4 C39 C42 49.7(10) . . . . C30 P4 C39 C42 -174.0(7) . . . . C43 P4 C39 C42 -59.1(8) . . . . Co2 P4 C39 C42 87.1(7) . . . . O1 P4 C39 C40 -66.6(10) . . . . C30 P4 C39 C40 69.8(7) . . . . C43 P4 C39 C40 -175.4(7) . . . . Co2 P4 C39 C40 -29.2(7) . . . . O1 P4 C39 C41 175.5(9) . . . . C30 P4 C39 C41 -48.2(7) . . . . C43 P4 C39 C41 66.7(8) . . . . Co2 P4 C39 C41 -147.1(6) . . . . O1 P4 C43 C45 -29.1(10) . . . . C30 P4 C43 C45 -158.5(7) . . . . C39 P4 C43 C45 87.3(7) . . . . Co2 P4 C43 C45 -54.0(8) . . . . O1 P4 C43 C44 -152.7(9) . . . . C30 P4 C43 C44 77.9(7) . . . . C39 P4 C43 C44 -36.3(8) . . . . Co2 P4 C43 C44 -177.6(5) . . . . O1 P4 C43 C46 90.0(9) . . . . C30 P4 C43 C46 -39.3(7) . . . . C39 P4 C43 C46 -153.5(6) . . . . Co2 P4 C43 C46 65.1(7) . . . . C49 C47 C48 C49 179.998(3) 2_565 . . . C48 C47 C49 C48 180.001(2) 2_565 . . .