#------------------------------------------------------------------------------ #$Date: 2014-04-07 06:50:37 +0200 (Mon, 07 Apr 2014) $ #$Revision: 108972 $ #$URL: svn://www.crystallography.net/cod/cif/7/11/22/7112245.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_7112245 loop_ _publ_author_name 'Chia-Cheng Tai' 'Ming-Shiuan Yu' 'Yi-Lin Chen' 'Wen-Hang Chuang' 'Ting-Hua Lin' 'Glenn P. A. Yap' 'Tiow-Gan Ong' _publ_section_title ; Synthesis of a guanidine NHC complex and its application in borylation reactions ; _journal_name_full Chem.Commun. _journal_page_first 4344 _journal_paper_doi 10.1039/C4CC00550C _journal_volume 50 _journal_year 2014 _chemical_absolute_configuration ad _chemical_formula_moiety 'C44 H72 Ag Br N10' _chemical_formula_sum 'C44 H72 Ag Br N10' _chemical_formula_weight 928.90 _chemical_name_systematic ; ? ; _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_date 2012-05-23 _audit_creation_method ; Olex2 1.1 (compiled 2011.11.01 svn.r2039, GUI svn.r3906) ; _cell_angle_alpha 90.00 _cell_angle_beta 93.283(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 13.0229(14) _cell_length_b 11.9754(12) _cell_length_c 15.1540(15) _cell_measurement_temperature 100(2) _cell_volume 2359.5(4) _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution ; XM, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _diffrn_ambient_temperature 100.15 _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.986 _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0542 _diffrn_reflns_av_unetI/netI 0.0818 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 19035 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 27.10 _diffrn_reflns_theta_min 1.35 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.314 _exptl_absorpt_correction_T_max 0.9703 _exptl_absorpt_correction_T_min 0.8041 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2008/1 (Bruker,2008) was used for absorption correction. R(int) was 0.0741 before and 0.0607 after correction. The Ratio of minimum to maximum transmission is 0.8287. The \l/2 correction factor is 0.0015. ; _exptl_crystal_density_diffrn 1.307 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 976 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.12 _refine_diff_density_max 8.888 _refine_diff_density_min -1.740 _refine_diff_density_rms 0.209 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.01(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 521 _refine_ls_number_reflns 7824 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.021 _refine_ls_R_factor_all 0.1092 _refine_ls_R_factor_gt 0.0824 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1584P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1964 _refine_ls_wR_factor_ref 0.2196 _reflns_number_gt 5938 _reflns_number_total 7824 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file c4cc00550c2.cif _[local]_cod_data_source_block i13438 _cod_database_code 7112245 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, y+1/2, -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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Ag1 Ag -0.33112(5) 0.59438(4) -0.24099(3) 0.01526(18) Uani 1 1 d . Br1 Br -0.55197(6) 0.59533(16) -0.25174(4) 0.0200(2) Uani 1 1 d . N1 N -0.2532(6) 0.8245(7) -0.1715(4) 0.0154(17) Uani 1 1 d . N2 N -0.3314(6) 0.8437(7) -0.2997(4) 0.0152(17) Uani 1 1 d . N3 N -0.2361(7) 0.8116(8) -0.4797(5) 0.023(2) Uani 1 1 d . N4 N -0.3382(6) 0.8936(7) -0.5917(4) 0.0158(17) Uani 1 1 d . H4 H -0.3914 0.9389 -0.5963 0.019 Uiso 1 1 calc R N5 N -0.2202(7) 1.0037(7) -0.5034(5) 0.0191(18) Uani 1 1 d . H5 H -0.1756 1.0074 -0.4576 0.023 Uiso 1 1 calc R N6 N -0.2581(6) 0.3620(7) -0.3034(5) 0.0169(17) Uani 1 1 d . N7 N -0.3363(6) 0.3441(7) -0.1830(4) 0.0169(17) Uani 1 1 d . N8 N -0.2434(6) 0.3847(7) 0.0041(5) 0.0201(18) Uani 1 1 d . N9 N -0.3380(7) 0.2976(8) 0.1093(4) 0.0203(19) Uani 1 1 d . H9 H -0.3901 0.2509 0.1092 0.024 Uiso 1 1 calc R N10 N -0.2175(7) 0.1928(7) 0.0303(5) 0.0186(18) Uani 1 1 d . H10 H -0.1738 0.1908 -0.0118 0.022 Uiso 1 1 calc R C1 C -0.2735(8) 0.7383(9) -0.0279(5) 0.014(2) Uani 1 1 d . C2 C -0.2282(9) 0.6887(9) 0.0479(6) 0.024(2) Uani 1 1 d . H2 H -0.2703 0.6677 0.0943 0.028 Uiso 1 1 calc R C3 C -0.1234(8) 0.6693(9) 0.0571(6) 0.023(2) Uani 1 1 d . C4 C -0.0605(8) 0.7038(9) -0.0099(6) 0.021(2) Uani 1 1 d . H4A H 0.0117 0.6924 -0.0031 0.026 Uiso 1 1 calc R C5 C -0.1023(8) 0.7538(9) -0.0852(6) 0.021(2) Uani 1 1 d . C6 C -0.2095(7) 0.7734(8) -0.0930(5) 0.0122(18) Uani 1 1 d . C7 C -0.3892(8) 0.7523(9) -0.0374(6) 0.021(2) Uani 1 1 d . H7A H -0.4058 0.8292 -0.0552 0.032 Uiso 1 1 calc R H7B H -0.4188 0.7364 0.0193 0.032 Uiso 1 1 calc R H7C H -0.4179 0.7005 -0.0824 0.032 Uiso 1 1 calc R C8 C -0.0752(8) 0.6109(12) 0.1392(6) 0.033(3) Uani 1 1 d . H8A H -0.0911 0.5310 0.1363 0.049 Uiso 1 1 calc R H8B H -0.1032 0.6430 0.1923 0.049 Uiso 1 1 calc R H8C H -0.0004 0.6214 0.1417 0.049 Uiso 1 1 calc R C9 C -0.0355(8) 0.7885(10) -0.1592(6) 0.027(2) Uani 1 1 d . H9A H -0.0632 0.7564 -0.2151 0.041 Uiso 1 1 calc R H9B H 0.0348 0.7614 -0.1465 0.041 Uiso 1 1 calc R H9C H -0.0349 0.8701 -0.1639 0.041 Uiso 1 1 calc R C10 C -0.3045(9) 0.7658(10) -0.2378(6) 0.017(3) Uani 1 1 d . C11 C -0.2503(8) 0.9392(9) -0.1923(6) 0.019(2) Uani 1 1 d . H11 H -0.2202 0.9972 -0.1567 0.023 Uiso 1 1 calc R C12 C -0.2981(9) 0.9500(9) -0.2719(6) 0.024(3) Uani 1 1 d . H12 H -0.3079 1.0176 -0.3041 0.028 Uiso 1 1 calc R C13 C -0.3866(8) 0.8167(8) -0.3832(5) 0.017(2) Uani 1 1 d . H13A H -0.4093 0.8868 -0.4130 0.020 Uiso 1 1 calc R H13B H -0.4489 0.7730 -0.3713 0.020 Uiso 1 1 calc R C14 C -0.3211(9) 0.7503(9) -0.4444(6) 0.020(2) Uani 1 1 d . H14A H -0.2929 0.6844 -0.4118 0.024 Uiso 1 1 calc R H14B H -0.3660 0.7224 -0.4945 0.024 Uiso 1 1 calc R C15 C -0.1431(8) 0.8124(10) -0.4221(6) 0.024(2) Uani 1 1 d . H15A H -0.0842 0.8319 -0.4566 0.036 Uiso 1 1 calc R H15B H -0.1323 0.7382 -0.3959 0.036 Uiso 1 1 calc R H15C H -0.1499 0.8676 -0.3751 0.036 Uiso 1 1 calc R C16 C -0.2626(8) 0.9106(9) -0.5253(6) 0.018(2) Uani 1 1 d . C17 C -0.3307(8) 0.8003(10) -0.6550(6) 0.023(2) Uani 1 1 d . H17 H -0.3011 0.7343 -0.6222 0.028 Uiso 1 1 calc R C18 C -0.4370(9) 0.7692(11) -0.6927(7) 0.037(3) Uani 1 1 d . H18A H -0.4802 0.7483 -0.6444 0.055 Uiso 1 1 calc R H18B H -0.4319 0.7059 -0.7333 0.055 Uiso 1 1 calc R H18C H -0.4678 0.8331 -0.7247 0.055 Uiso 1 1 calc R C19 C -0.2578(10) 0.8318(12) -0.7267(7) 0.032(3) Uani 1 1 d . H19A H -0.2840 0.8983 -0.7583 0.048 Uiso 1 1 calc R H19B H -0.2532 0.7698 -0.7684 0.048 Uiso 1 1 calc R H19C H -0.1893 0.8477 -0.6993 0.048 Uiso 1 1 calc R C20 C -0.2462(7) 1.1036(12) -0.5547(6) 0.023(2) Uani 1 1 d . H20 H -0.2580 1.0826 -0.6183 0.027 Uiso 1 1 calc R C21 C -0.3430(9) 1.1585(9) -0.5231(6) 0.026(2) Uani 1 1 d . H21A H -0.4018 1.1087 -0.5348 0.039 Uiso 1 1 calc R H21B H -0.3552 1.2291 -0.5548 0.039 Uiso 1 1 calc R H21C H -0.3341 1.1732 -0.4595 0.039 Uiso 1 1 calc R C22 C -0.1556(9) 1.1852(11) -0.5451(7) 0.032(3) Uani 1 1 d . H22A H -0.1365 1.1968 -0.4823 0.047 Uiso 1 1 calc R H22B H -0.1756 1.2567 -0.5725 0.047 Uiso 1 1 calc R H22C H -0.0968 1.1542 -0.5745 0.047 Uiso 1 1 calc R C23 C -0.2740(8) 0.4520(9) -0.4496(6) 0.017(2) Uani 1 1 d . C24 C -0.2246(8) 0.5008(9) -0.5181(6) 0.023(2) Uani 1 1 d . H24 H -0.2653 0.5287 -0.5673 0.028 Uiso 1 1 calc R C25 C -0.1188(9) 0.5109(9) -0.5185(6) 0.025(2) Uani 1 1 d . C26 C -0.0601(8) 0.4735(9) -0.4448(6) 0.024(2) Uani 1 1 d . H26 H 0.0126 0.4813 -0.4434 0.028 Uiso 1 1 calc R C27 C -0.1046(8) 0.4251(9) -0.3735(6) 0.022(2) Uani 1 1 d . C28 C -0.2101(8) 0.4134(8) -0.3769(5) 0.017(2) Uani 1 1 d . C29 C -0.3897(8) 0.4422(10) -0.4504(6) 0.025(2) Uani 1 1 d . H29A H -0.4083 0.3669 -0.4315 0.037 Uiso 1 1 calc R H29B H -0.4193 0.4558 -0.5103 0.037 Uiso 1 1 calc R H29C H -0.4165 0.4973 -0.4098 0.037 Uiso 1 1 calc R C30 C -0.0679(9) 0.5678(11) -0.5943(6) 0.038(4) Uani 1 1 d . H30A H -0.0816 0.5247 -0.6487 0.058 Uiso 1 1 calc R H30B H 0.0064 0.5720 -0.5808 0.058 Uiso 1 1 calc R H30C H -0.0959 0.6433 -0.6024 0.058 Uiso 1 1 calc R C31 C -0.0384(8) 0.3891(12) -0.2935(6) 0.033(3) Uani 1 1 d . H31A H -0.0723 0.4095 -0.2396 0.049 Uiso 1 1 calc R H31B H 0.0285 0.4263 -0.2938 0.049 Uiso 1 1 calc R H31C H -0.0286 0.3080 -0.2950 0.049 Uiso 1 1 calc R C32 C -0.3064(9) 0.4209(10) -0.2416(6) 0.014(2) Uani 1 1 d . C33 C -0.2567(9) 0.2490(9) -0.2829(6) 0.023(2) Uani 1 1 d . H33 H -0.2285 0.1905 -0.3162 0.027 Uiso 1 1 calc R C34 C -0.3034(8) 0.2390(8) -0.2060(6) 0.019(2) Uani 1 1 d . H34 H -0.3120 0.1720 -0.1737 0.023 Uiso 1 1 calc R C35 C -0.3934(7) 0.3721(9) -0.1061(5) 0.019(2) Uani 1 1 d . H35A H -0.4157 0.3022 -0.0781 0.022 Uiso 1 1 calc R H35B H -0.4558 0.4144 -0.1257 0.022 Uiso 1 1 calc R C36 C -0.3312(9) 0.4407(9) -0.0379(6) 0.018(2) Uani 1 1 d . H36A H -0.3070 0.5091 -0.0669 0.021 Uiso 1 1 calc R H36B H -0.3772 0.4642 0.0085 0.021 Uiso 1 1 calc R C37 C -0.1481(8) 0.3857(10) -0.0450(6) 0.024(2) Uani 1 1 d . H37A H -0.1539 0.3305 -0.0928 0.037 Uiso 1 1 calc R H37B H -0.0891 0.3672 -0.0046 0.037 Uiso 1 1 calc R H37C H -0.1383 0.4601 -0.0701 0.037 Uiso 1 1 calc R C38 C -0.2638(8) 0.2846(8) 0.0491(5) 0.016(2) Uani 1 1 d . C39 C -0.3307(8) 0.3891(9) 0.1738(6) 0.022(2) Uani 1 1 d . H39 H -0.3021 0.4561 0.1445 0.027 Uiso 1 1 calc R C40 C -0.4359(8) 0.4188(11) 0.2045(7) 0.031(3) Uani 1 1 d . H40A H -0.4673 0.3525 0.2296 0.046 Uiso 1 1 calc R H40B H -0.4796 0.4459 0.1542 0.046 Uiso 1 1 calc R H40C H -0.4290 0.4774 0.2496 0.046 Uiso 1 1 calc R C41 C -0.2585(10) 0.3576(12) 0.2511(7) 0.034(3) Uani 1 1 d . H41A H -0.2903 0.2998 0.2862 0.050 Uiso 1 1 calc R H41B H -0.2440 0.4236 0.2880 0.050 Uiso 1 1 calc R H41C H -0.1941 0.3291 0.2293 0.050 Uiso 1 1 calc R C42 C -0.2397(7) 0.0929(13) 0.0806(5) 0.0233(18) Uani 1 1 d . H42 H -0.2523 0.1139 0.1429 0.028 Uiso 1 1 calc R C43 C -0.3343(9) 0.0335(9) 0.0390(7) 0.025(2) Uani 1 1 d . H43A H -0.3227 0.0151 -0.0226 0.038 Uiso 1 1 calc R H43B H -0.3943 0.0825 0.0413 0.038 Uiso 1 1 calc R H43C H -0.3464 -0.0354 0.0718 0.038 Uiso 1 1 calc R C44 C -0.1453(9) 0.0165(11) 0.0796(7) 0.033(3) Uani 1 1 d . H44A H -0.1279 0.0034 0.0184 0.049 Uiso 1 1 calc R H44B H -0.1607 -0.0550 0.1075 0.049 Uiso 1 1 calc R H44C H -0.0870 0.0521 0.1123 0.049 Uiso 1 1 calc R 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 Ag1 0.0224(3) 0.0100(3) 0.0134(3) -0.0001(4) 0.0018(2) -0.0007(4) Br1 0.0186(4) 0.0212(5) 0.0202(4) -0.0036(5) 0.0012(3) 0.0001(6) N1 0.021(5) 0.013(4) 0.011(3) 0.003(3) -0.004(3) 0.001(4) N2 0.021(5) 0.014(4) 0.010(3) -0.005(3) 0.003(3) 0.001(4) N3 0.028(5) 0.022(5) 0.020(4) 0.011(4) -0.001(3) -0.005(4) N4 0.012(4) 0.017(5) 0.018(3) 0.000(3) -0.001(3) 0.003(4) N5 0.029(5) 0.011(4) 0.016(4) -0.001(3) -0.005(3) 0.002(4) N6 0.021(5) 0.014(5) 0.015(3) 0.004(3) -0.001(3) 0.001(4) N7 0.027(5) 0.015(4) 0.010(3) 0.002(3) 0.010(3) -0.004(4) N8 0.023(5) 0.016(5) 0.021(4) 0.003(3) 0.002(3) -0.002(4) N9 0.024(5) 0.023(5) 0.014(3) -0.005(3) 0.007(3) -0.007(4) N10 0.025(5) 0.016(5) 0.016(4) 0.001(3) 0.008(3) -0.002(4) C1 0.019(5) 0.015(5) 0.009(4) -0.001(4) 0.000(4) -0.007(4) C2 0.036(6) 0.021(6) 0.013(4) 0.006(4) 0.000(4) 0.001(5) C3 0.032(6) 0.016(5) 0.018(4) 0.000(4) -0.007(4) 0.007(5) C4 0.022(6) 0.021(6) 0.021(4) -0.008(4) -0.001(4) -0.002(5) C5 0.027(6) 0.015(5) 0.019(4) -0.002(4) -0.005(4) -0.003(5) C6 0.016(5) 0.014(5) 0.007(3) -0.008(3) 0.002(3) -0.001(4) C7 0.027(6) 0.015(6) 0.023(5) -0.005(4) 0.006(4) -0.001(5) C8 0.036(6) 0.039(9) 0.022(4) 0.003(5) -0.007(4) -0.001(6) C9 0.025(6) 0.035(7) 0.023(5) 0.000(4) 0.007(4) 0.001(5) C10 0.021(6) 0.016(7) 0.014(5) 0.008(5) 0.006(4) 0.000(5) C11 0.025(6) 0.012(5) 0.020(4) 0.001(4) -0.003(4) -0.005(5) C12 0.048(8) 0.006(5) 0.017(5) -0.002(4) 0.003(5) -0.003(5) C13 0.027(5) 0.013(5) 0.010(4) 0.006(3) -0.003(4) 0.001(4) C14 0.029(7) 0.015(6) 0.014(4) -0.007(4) 0.004(4) 0.000(5) C15 0.022(6) 0.031(7) 0.018(4) 0.008(4) -0.007(4) 0.006(5) C16 0.018(5) 0.017(5) 0.019(4) 0.007(4) 0.008(4) 0.002(4) C17 0.024(6) 0.025(6) 0.020(4) -0.010(4) 0.001(4) 0.004(5) C18 0.030(6) 0.041(8) 0.039(6) -0.025(6) -0.006(5) 0.002(6) C19 0.036(8) 0.036(8) 0.025(6) -0.012(5) 0.005(5) -0.005(6) C20 0.023(5) 0.017(6) 0.027(4) 0.007(5) -0.005(3) 0.000(6) C21 0.036(7) 0.018(6) 0.022(5) 0.001(4) -0.001(4) 0.013(5) C22 0.030(7) 0.035(7) 0.029(5) 0.001(5) -0.003(5) -0.003(6) C23 0.022(6) 0.017(6) 0.011(4) -0.005(4) 0.001(4) 0.002(5) C24 0.030(6) 0.023(6) 0.018(4) -0.001(4) 0.004(4) -0.006(5) C25 0.043(7) 0.011(5) 0.022(5) -0.009(4) 0.011(4) -0.014(5) C26 0.021(5) 0.024(6) 0.028(5) -0.005(4) 0.017(4) -0.001(5) C27 0.032(6) 0.015(5) 0.019(4) -0.006(4) 0.009(4) -0.001(5) C28 0.025(5) 0.012(5) 0.016(4) 0.001(4) 0.010(4) 0.005(4) C29 0.023(6) 0.029(6) 0.021(5) -0.002(4) 0.000(4) 0.002(5) C30 0.041(7) 0.048(10) 0.028(5) -0.006(5) 0.010(4) -0.019(6) C31 0.020(6) 0.054(8) 0.024(5) 0.007(5) -0.005(4) 0.003(6) C32 0.015(6) 0.014(7) 0.013(5) 0.006(4) 0.000(4) 0.008(5) C33 0.036(7) 0.011(6) 0.022(5) 0.004(4) 0.013(4) 0.000(5) C34 0.032(6) 0.005(5) 0.020(5) -0.003(4) -0.002(4) 0.003(5) C35 0.019(5) 0.022(6) 0.016(4) 0.002(4) 0.007(4) -0.008(4) C36 0.025(6) 0.012(5) 0.016(4) 0.003(4) 0.001(4) -0.004(5) C37 0.022(6) 0.025(6) 0.026(5) 0.006(5) 0.007(4) -0.005(5) C38 0.019(5) 0.013(5) 0.016(4) 0.005(4) -0.005(4) -0.001(4) C39 0.029(6) 0.019(6) 0.019(4) -0.008(4) 0.003(4) -0.004(5) C40 0.024(6) 0.039(7) 0.030(5) -0.010(5) 0.009(4) 0.006(5) C41 0.028(7) 0.055(10) 0.018(5) -0.013(6) -0.003(4) -0.010(6) C42 0.031(5) 0.013(4) 0.027(4) 0.004(6) 0.006(3) -0.005(7) C43 0.029(6) 0.017(6) 0.029(5) -0.005(4) 0.004(4) -0.004(5) C44 0.033(7) 0.031(7) 0.034(6) 0.005(5) 0.001(5) 0.006(6) 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' Ag Ag -0.8971 1.1015 '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' N N 0.0061 0.0033 '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 C10 Ag1 Br1 99.3(3) C10 Ag1 C32 161.6(3) C32 Ag1 Br1 99.0(3) C10 N1 C6 123.0(8) C10 N1 C11 110.8(8) C11 N1 C6 126.2(8) C10 N2 C12 110.7(8) C10 N2 C13 123.0(9) C12 N2 C13 126.3(8) C15 N3 C14 114.1(8) C16 N3 C14 115.8(8) C16 N3 C15 117.6(9) C16 N4 C17 120.9(8) C16 N5 C20 119.6(8) C32 N6 C28 123.3(9) C32 N6 C33 110.7(8) C33 N6 C28 125.9(8) C32 N7 C34 110.4(8) C32 N7 C35 123.3(9) C34 N7 C35 126.3(8) C36 N8 C37 116.1(8) C38 N8 C36 116.2(8) C38 N8 C37 115.9(8) C38 N9 C39 120.3(8) C38 N10 C42 118.3(8) C2 C1 C6 118.1(9) C2 C1 C7 119.9(9) C6 C1 C7 122.0(8) C3 C2 C1 121.5(9) C2 C3 C4 119.5(8) C2 C3 C8 121.0(9) C4 C3 C8 119.6(9) C5 C4 C3 120.6(10) C4 C5 C6 119.0(9) C4 C5 C9 121.2(9) C6 C5 C9 119.9(8) C1 C6 N1 119.7(8) C1 C6 C5 121.2(8) C5 C6 N1 119.0(8) N1 C10 Ag1 126.7(7) N2 C10 Ag1 128.8(8) N2 C10 N1 104.5(9) C12 C11 N1 106.2(9) C11 C12 N2 107.8(9) N2 C13 C14 112.3(8) N3 C14 C13 115.1(9) N4 C16 N3 112.2(9) N5 C16 N3 121.2(9) N5 C16 N4 126.6(9) N4 C17 C18 109.8(8) N4 C17 C19 109.9(9) C18 C17 C19 112.6(9) N5 C20 C21 111.0(8) N5 C20 C22 108.6(8) C21 C20 C22 110.0(11) C24 C23 C28 116.3(9) C24 C23 C29 122.3(9) C28 C23 C29 121.4(9) C23 C24 C25 123.1(10) C24 C25 C26 118.0(9) C24 C25 C30 121.3(10) C26 C25 C30 120.5(10) C27 C26 C25 121.8(10) C26 C27 C31 120.1(10) C28 C27 C26 118.3(9) C28 C27 C31 121.6(9) C23 C28 N6 118.4(8) C27 C28 N6 119.2(8) C27 C28 C23 122.4(8) N6 C32 Ag1 126.5(7) N7 C32 Ag1 128.3(7) N7 C32 N6 105.2(9) C34 C33 N6 106.2(9) C33 C34 N7 107.4(9) N7 C35 C36 113.1(8) N8 C36 C35 115.3(9) N9 C38 N8 112.6(8) N10 C38 N8 120.8(8) N10 C38 N9 126.6(9) N9 C39 C40 110.7(8) N9 C39 C41 110.2(9) C41 C39 C40 110.8(8) N10 C42 C43 110.3(8) N10 C42 C44 107.6(8) C43 C42 C44 110.3(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ag1 Br1 2.8714(10) Ag1 C10 2.082(12) Ag1 C32 2.102(12) N1 C6 1.427(11) N1 C10 1.369(13) N1 C11 1.410(12) N2 C10 1.355(13) N2 C12 1.401(13) N2 C13 1.455(11) N3 C14 1.456(13) N3 C15 1.452(13) N3 C16 1.405(13) N4 C16 1.382(12) N4 C17 1.480(12) N5 C16 1.279(13) N5 C20 1.456(15) N6 C28 1.447(11) N6 C32 1.356(13) N6 C33 1.388(13) N7 C32 1.351(13) N7 C34 1.381(12) N7 C35 1.457(11) N8 C36 1.442(13) N8 C37 1.483(12) N8 C38 1.412(12) N9 C38 1.375(12) N9 C39 1.467(12) N10 C38 1.293(13) N10 C42 1.456(15) C1 C2 1.392(13) C1 C6 1.393(12) C1 C7 1.516(15) C2 C3 1.383(15) C3 C4 1.402(14) C3 C8 1.531(13) C4 C5 1.374(13) C5 C6 1.414(14) C5 C9 1.516(13) C11 C12 1.332(14) C13 C14 1.521(14) C17 C18 1.513(15) C17 C19 1.530(15) C20 C21 1.523(15) C20 C22 1.531(16) C23 C24 1.381(14) C23 C28 1.420(13) C23 C29 1.511(15) C24 C25 1.384(15) C25 C26 1.391(15) C25 C30 1.520(14) C26 C27 1.382(13) C27 C28 1.378(14) C27 C31 1.510(14) C33 C34 1.350(13) C35 C36 1.517(13) C39 C40 1.515(14) C39 C41 1.507(15) C42 C43 1.527(15) C42 C44 1.533(16)