#------------------------------------------------------------------------------ #$Date: 2016-03-25 13:44:41 +0200 (Fri, 25 Mar 2016) $ #$Revision: 179861 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/01/57/7015726.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_7015726 loop_ _publ_author_name 'Burrows, Andrew D.' 'Kelly, David J.' 'Mahon, Mary F.' 'Raithby, Paul R.' 'Richardson, Christopher' 'Stevenson, Anna J.' _publ_section_title ; Silver coordination networks and cages based on a semi-rigid bis(isoxazolyl) ligand. ; _journal_issue 20 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 5483 _journal_page_last 5493 _journal_paper_doi 10.1039/c1dt10029g _journal_volume 40 _journal_year 2011 _chemical_formula_sum 'C45 H50 Ag F6 N5 O5 P' _chemical_formula_weight 993.74 _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 103.616(1) _cell_angle_beta 113.747(1) _cell_angle_gamma 103.917(1) _cell_formula_units_Z 2 _cell_length_a 13.5620(1) _cell_length_b 14.2000(1) _cell_length_c 14.2460(2) _cell_measurement_reflns_used 58879 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.485 _cell_measurement_theta_min 2.910 _cell_volume 2260.62(5) _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_data_reduction 'Denzo & Scalepack (Otwinowski & Minor, 1997)' _computing_molecular_graphics 'ORTEX (P.McArdle, 1995)' _computing_publication_material 'SHELXL-97/2 (Sheldrick,1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type '95mm CCD camera on \k-goniostat' _diffrn_measurement_method CCD _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0734 _diffrn_reflns_av_sigmaI/netI 0.0705 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 38548 _diffrn_reflns_theta_full 27.46 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_theta_min 3.67 _exptl_absorpt_coefficient_mu 0.556 _exptl_absorpt_correction_T_max 0.93 _exptl_absorpt_correction_T_min 0.84 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.460 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 1022 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.554 _refine_diff_density_min -0.736 _refine_diff_density_rms 0.152 _refine_ls_extinction_coef 0.0047(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 633 _refine_ls_number_reflns 10256 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.014 _refine_ls_R_factor_all 0.0770 _refine_ls_R_factor_gt 0.0413 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0833 _refine_ls_wR_factor_ref 0.0944 _reflns_number_gt 7231 _reflns_number_total 10256 _reflns_threshold_expression >2sigma(I) _cod_data_source_file c1dt10029g.txt _cod_data_source_block Compound-7-h08adb08 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Multi-Scan' changed to 'multi-scan' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius ; _cod_original_cell_volume 2260.62(4) _cod_original_sg_symbol_H-M P-1 _cod_database_code 7015726 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.962142(17) 0.264587(14) 0.172180(15) 0.03621(9) Uani 1 1 d . . . P1 P 1.15510(6) 0.87060(5) 0.40355(6) 0.04133(18) Uani 1 1 d . . . F1 F 1.0211(4) 0.8310(6) 0.3514(5) 0.107(2) Uani 0.60 1 d P A 1 F2 F 1.1194(10) 0.7740(8) 0.4327(9) 0.110(4) Uani 0.60 1 d P A 1 F3 F 1.1425(6) 0.7952(5) 0.2938(4) 0.071(2) Uani 0.60 1 d P A 1 F4 F 1.1660(10) 0.9627(7) 0.3600(10) 0.107(4) Uani 0.60 1 d P A 1 F5 F 1.1718(6) 0.9413(4) 0.5136(4) 0.0793(17) Uani 0.60 1 d P A 1 F6 F 1.2909(4) 0.9039(5) 0.4547(5) 0.0966(15) Uani 0.60 1 d P A 1 F1A F 1.0403(9) 0.8360(7) 0.2957(8) 0.145(4) Uani 0.40 1 d P A 2 F2A F 1.1521(15) 0.7815(14) 0.4512(13) 0.096(5) Uani 0.40 1 d P A 2 F3A F 1.1971(14) 0.8059(10) 0.3405(12) 0.152(7) Uani 0.40 1 d P A 2 F4A F 1.2027(15) 0.9671(8) 0.3802(13) 0.110(6) Uani 0.40 1 d P A 2 F5A F 1.1041(10) 0.9409(7) 0.4659(9) 0.102(3) Uani 0.40 1 d P A 2 F6A F 1.2681(10) 0.9152(9) 0.5193(9) 0.168(5) Uani 0.40 1 d P A 2 O1 O 1.03805(14) 0.35175(11) 0.01259(13) 0.0318(4) Uani 1 1 d . . . O2 O 1.77952(15) 0.66415(12) 0.62791(14) 0.0385(4) Uani 1 1 d . . . O3 O 0.90824(15) 0.02499(12) 0.09732(14) 0.0369(4) Uani 1 1 d . . . O4 O 0.10894(16) -0.43661(13) -0.28218(16) 0.0475(5) Uani 1 1 d . . . O5 O 0.4128(2) 0.37437(17) -0.0124(2) 0.0695(6) Uani 1 1 d . . . N1 N 1.05489(17) 0.38270(15) 0.12148(16) 0.0329(5) Uani 1 1 d . . . N2 N 1.89280(17) 0.73435(15) 0.66568(16) 0.0352(5) Uani 1 1 d . . . N3 N 0.87844(18) 0.09794(14) 0.05089(17) 0.0346(5) Uani 1 1 d . . . N4 N 0.14731(18) -0.32624(15) -0.23992(17) 0.0387(5) Uani 1 1 d . . . N5 N 0.3048(2) 0.29127(19) -0.1001(2) 0.0543(7) Uani 1 1 d . . . C1 C 1.1633(2) 0.53900(19) 0.2898(2) 0.0408(6) Uani 1 1 d . . . H1A H 1.1161 0.4977 0.3138 0.061 Uiso 1 1 calc R . . H1 H 1.1541 0.6064 0.2984 0.061 Uiso 1 1 calc R . . H1C H 1.2453 0.5510 0.3350 0.061 Uiso 1 1 calc R . . C2 C 1.1246(2) 0.48130(17) 0.17183(19) 0.0303(5) Uani 1 1 d . . . C3 C 1.1552(2) 0.51935(18) 0.09885(19) 0.0296(5) Uani 1 1 d . . . C4 C 1.1007(2) 0.43629(18) 0.00315(19) 0.0299(5) Uani 1 1 d . . . C5 C 1.0972(2) 0.4174(2) -0.1054(2) 0.0401(6) Uani 1 1 d . . . H5A H 1.1156 0.4838 -0.1161 0.060 Uiso 1 1 calc R . . H5B H 1.0192 0.3690 -0.1646 0.060 Uiso 1 1 calc R . . H5C H 1.1543 0.3869 -0.1071 0.060 Uiso 1 1 calc R . . C6 C 1.2264(2) 0.63081(18) 0.1256(2) 0.0347(6) Uani 1 1 d . . . H6A H 1.1943 0.6772 0.1569 0.042 Uiso 1 1 calc R . . H6B H 1.2174 0.6389 0.0558 0.042 Uiso 1 1 calc R . . C7 C 1.3556(2) 0.66771(18) 0.20598(19) 0.0311(5) Uani 1 1 d . . . C8 C 1.4221(2) 0.61157(19) 0.1892(2) 0.0348(6) Uani 1 1 d . . . H8 H 1.3854 0.5456 0.1300 0.042 Uiso 1 1 calc R . . C9 C 1.5409(2) 0.6509(2) 0.2576(2) 0.0381(6) Uani 1 1 d . . . H9 H 1.5850 0.6118 0.2445 0.046 Uiso 1 1 calc R . . C10 C 1.5974(2) 0.74723(19) 0.3460(2) 0.0352(6) Uani 1 1 d . . . C11 C 1.5310(2) 0.80205(19) 0.3634(2) 0.0379(6) Uani 1 1 d . . . H11 H 1.5676 0.8675 0.4233 0.046 Uiso 1 1 calc R . . C12 C 1.4115(2) 0.76292(19) 0.2947(2) 0.0353(6) Uani 1 1 d . . . H12 H 1.3673 0.8017 0.3085 0.042 Uiso 1 1 calc R . . C13 C 1.7273(2) 0.7892(2) 0.4218(2) 0.0405(6) Uani 1 1 d . . . H13A H 1.7647 0.7707 0.3771 0.049 Uiso 1 1 calc R . . H13B H 1.7559 0.8664 0.4542 0.049 Uiso 1 1 calc R . . C14 C 1.7650(2) 0.74975(18) 0.51409(19) 0.0313(5) Uani 1 1 d . . . C15 C 1.7048(2) 0.67607(18) 0.5372(2) 0.0330(5) Uani 1 1 d . . . C16 C 1.5814(2) 0.6078(2) 0.4904(2) 0.0449(7) Uani 1 1 d . . . H16A H 1.5307 0.6403 0.4514 0.067 Uiso 1 1 calc R . . H16B H 1.5670 0.5984 0.5504 0.067 Uiso 1 1 calc R . . H16C H 1.5649 0.5395 0.4386 0.067 Uiso 1 1 calc R . . C17 C 1.8822(2) 0.78450(18) 0.59844(19) 0.0304(5) Uani 1 1 d . . . C18 C 1.9845(2) 0.8660(2) 0.6129(2) 0.0428(6) Uani 1 1 d . . . H18A H 2.0536 0.8771 0.6803 0.064 Uiso 1 1 calc R . . H18B H 1.9712 0.9315 0.6188 0.064 Uiso 1 1 calc R . . H18C H 1.9962 0.8434 0.5490 0.064 Uiso 1 1 calc R . . C19 C 0.7885(3) 0.1077(2) -0.1300(2) 0.0460(7) Uani 1 1 d . . . H19A H 0.8068 0.1799 -0.0852 0.069 Uiso 1 1 calc R . . H19B H 0.7042 0.0728 -0.1788 0.069 Uiso 1 1 calc R . . H19C H 0.8276 0.1082 -0.1747 0.069 Uiso 1 1 calc R . . C20 C 0.8290(2) 0.05073(18) -0.0563(2) 0.0315(5) Uani 1 1 d . . . C21 C 0.8230(2) -0.05418(18) -0.0857(2) 0.0347(6) Uani 1 1 d . . . C22 C 0.8731(2) -0.06527(18) 0.0119(2) 0.0368(6) Uani 1 1 d . . . C23 C 0.8994(3) -0.1516(2) 0.0444(3) 0.0566(8) Uani 1 1 d . . . H23A H 0.9657 -0.1226 0.1193 0.085 Uiso 1 1 calc R . . H23B H 0.9183 -0.1919 -0.0073 0.085 Uiso 1 1 calc R . . H23C H 0.8314 -0.1975 0.0427 0.085 Uiso 1 1 calc R . . C24 C 0.7738(2) -0.1334(2) -0.2002(2) 0.0490(7) Uani 1 1 d . . . H24A H 0.8131 -0.1838 -0.1955 0.059 Uiso 1 1 calc R . . H24B H 0.7912 -0.0969 -0.2463 0.059 Uiso 1 1 calc R . . C25 C 0.6431(2) -0.1934(2) -0.2567(2) 0.0416(6) Uani 1 1 d . . . C26 C 0.5972(2) -0.2746(2) -0.2294(2) 0.0436(6) Uani 1 1 d . . . H26 H 0.6480 -0.2919 -0.1734 0.052 Uiso 1 1 calc R . . C27 C 0.4787(2) -0.3306(2) -0.2827(2) 0.0428(6) Uani 1 1 d . . . H27 H 0.4495 -0.3860 -0.2627 0.051 Uiso 1 1 calc R . . C28 C 0.4014(2) -0.3074(2) -0.3650(2) 0.0412(6) Uani 1 1 d . . . C29 C 0.4473(3) -0.2256(2) -0.3905(2) 0.0491(7) Uani 1 1 d . . . H29 H 0.3967 -0.2068 -0.4451 0.059 Uiso 1 1 calc R . . C30 C 0.5663(3) -0.1702(2) -0.3376(2) 0.0481(7) Uani 1 1 d . . . H30 H 0.5957 -0.1149 -0.3576 0.058 Uiso 1 1 calc R . . C31 C 0.2717(2) -0.3716(2) -0.4278(2) 0.0460(7) Uani 1 1 d . . . H31A H 0.2333 -0.3415 -0.4815 0.055 Uiso 1 1 calc R . . H31B H 0.2587 -0.4436 -0.4706 0.055 Uiso 1 1 calc R . . C32 C 0.2133(2) -0.3781(2) -0.3579(2) 0.0374(6) Uani 1 1 d . . . C33 C 0.2081(2) -0.29348(19) -0.2856(2) 0.0344(6) Uani 1 1 d . . . C34 C 0.2600(2) -0.1801(2) -0.2614(2) 0.0446(7) Uani 1 1 d . . . H34A H 0.2441 -0.1402 -0.2068 0.067 Uiso 1 1 calc R . . H34B H 0.2259 -0.1667 -0.3296 0.067 Uiso 1 1 calc R . . H34C H 0.3442 -0.1586 -0.2320 0.067 Uiso 1 1 calc R . . C35 C 0.1501(2) -0.4641(2) -0.3531(2) 0.0465(7) Uani 1 1 d . . . C36 C 0.1167(3) -0.5788(2) -0.4069(3) 0.0713(10) Uani 1 1 d . . . H36A H 0.1471 -0.5913 -0.4586 0.107 Uiso 1 1 calc R . . H36B H 0.0318 -0.6134 -0.4472 0.107 Uiso 1 1 calc R . . H36C H 0.1494 -0.6072 -0.3503 0.107 Uiso 1 1 calc R . . C37 C 0.2388(3) 0.1125(3) -0.2208(3) 0.0763(10) Uani 1 1 d . . . H37A H 0.2214 0.0614 -0.1884 0.114 Uiso 1 1 calc R . . H37B H 0.2635 0.0845 -0.2735 0.114 Uiso 1 1 calc R . . H37C H 0.1691 0.1267 -0.2593 0.114 Uiso 1 1 calc R . . C38 C 0.3339(3) 0.2115(2) -0.1315(3) 0.0567(8) Uani 1 1 d . . . C39 C 0.4531(3) 0.2356(2) -0.0714(3) 0.0516(8) Uani 1 1 d . . . C40 C 0.4970(3) 0.3369(2) 0.0007(3) 0.0530(8) Uani 1 1 d . . . C41 C 0.6166(3) 0.4098(3) 0.0841(3) 0.0674(9) Uani 1 1 d . . . H41A H 0.6197 0.4387 0.1553 0.101 Uiso 1 1 calc R . . H41B H 0.6400 0.4668 0.0605 0.101 Uiso 1 1 calc R . . H41C H 0.6696 0.3723 0.0919 0.101 Uiso 1 1 calc R . . C42 C 0.5182(3) 0.1676(2) -0.0854(3) 0.0638(9) Uani 1 1 d . . . H42A H 0.6018 0.2125 -0.0479 0.077 Uiso 1 1 calc R . . H42B H 0.4924 0.1361 -0.1653 0.077 Uiso 1 1 calc R . . C43 C 0.5058(2) 0.08021(19) -0.0420(2) 0.0378(6) Uani 1 1 d . . . C44 C 0.4530(2) 0.0727(2) 0.0229(2) 0.0412(6) Uani 1 1 d . . . H44 H 0.4202 0.1222 0.0393 0.049 Uiso 1 1 calc R . . C45 C 0.5522(2) 0.0060(2) -0.0640(2) 0.0407(6) Uani 1 1 d . . . H45 H 0.5885 0.0096 -0.1085 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 0.04769(15) 0.03016(12) 0.03447(13) 0.01106(9) 0.02309(10) 0.01602(9) P1 0.0512(5) 0.0371(4) 0.0398(4) 0.0154(3) 0.0246(4) 0.0179(3) F1 0.054(3) 0.179(6) 0.105(4) 0.066(5) 0.043(3) 0.052(3) F2 0.199(9) 0.044(3) 0.119(8) 0.034(4) 0.119(7) 0.016(4) F3 0.116(5) 0.040(2) 0.050(2) 0.0045(16) 0.053(2) 0.010(3) F4 0.227(9) 0.098(6) 0.117(6) 0.088(5) 0.130(6) 0.124(7) F5 0.149(6) 0.045(2) 0.065(3) 0.016(2) 0.075(4) 0.032(3) F6 0.051(2) 0.116(4) 0.088(4) 0.026(4) 0.022(3) 0.010(2) F1A 0.109(7) 0.117(6) 0.088(6) 0.024(6) -0.041(5) 0.026(6) F2A 0.155(9) 0.075(8) 0.061(5) 0.049(5) 0.031(5) 0.062(7) F3A 0.245(17) 0.104(10) 0.277(18) 0.098(12) 0.234(16) 0.122(12) F4A 0.209(12) 0.031(5) 0.103(8) 0.015(4) 0.118(9) 0.000(6) F5A 0.170(10) 0.083(5) 0.159(10) 0.073(7) 0.137(9) 0.088(7) F6A 0.135(9) 0.154(9) 0.104(7) 0.062(7) -0.029(6) 0.021(7) O1 0.0375(10) 0.0269(8) 0.0289(9) 0.0080(7) 0.0164(8) 0.0108(8) O2 0.0453(11) 0.0350(9) 0.0389(10) 0.0153(8) 0.0233(9) 0.0142(9) O3 0.0442(10) 0.0320(9) 0.0384(10) 0.0168(8) 0.0204(9) 0.0165(8) O4 0.0548(12) 0.0335(10) 0.0645(13) 0.0129(9) 0.0399(11) 0.0190(9) O5 0.0793(17) 0.0574(14) 0.0985(18) 0.0397(14) 0.0555(15) 0.0359(14) N1 0.0406(12) 0.0294(11) 0.0271(11) 0.0085(9) 0.0166(10) 0.0123(10) N2 0.0352(12) 0.0398(12) 0.0329(12) 0.0142(10) 0.0174(10) 0.0158(10) N3 0.0452(13) 0.0251(10) 0.0369(12) 0.0134(9) 0.0215(11) 0.0142(10) N4 0.0448(13) 0.0329(11) 0.0426(13) 0.0096(10) 0.0248(11) 0.0195(10) N5 0.0448(15) 0.0456(14) 0.0861(19) 0.0370(14) 0.0335(15) 0.0236(13) C1 0.0490(17) 0.0368(14) 0.0295(14) 0.0099(12) 0.0153(13) 0.0141(13) C2 0.0315(14) 0.0274(12) 0.0290(13) 0.0099(11) 0.0115(11) 0.0128(11) C3 0.0286(13) 0.0301(12) 0.0308(13) 0.0133(11) 0.0125(11) 0.0135(11) C4 0.0277(13) 0.0323(13) 0.0329(14) 0.0155(11) 0.0137(11) 0.0151(11) C5 0.0437(16) 0.0421(15) 0.0336(14) 0.0136(12) 0.0190(13) 0.0150(13) C6 0.0362(15) 0.0315(13) 0.0335(14) 0.0151(11) 0.0133(12) 0.0116(11) C7 0.0315(14) 0.0283(12) 0.0287(13) 0.0120(11) 0.0119(11) 0.0073(11) C8 0.0362(15) 0.0324(13) 0.0278(13) 0.0061(11) 0.0133(12) 0.0097(12) C9 0.0364(16) 0.0430(15) 0.0377(15) 0.0159(13) 0.0188(13) 0.0171(13) C10 0.0332(15) 0.0350(14) 0.0335(14) 0.0160(12) 0.0134(12) 0.0084(12) C11 0.0400(16) 0.0309(13) 0.0298(14) 0.0078(11) 0.0112(12) 0.0063(12) C12 0.0390(16) 0.0321(13) 0.0351(14) 0.0129(12) 0.0179(13) 0.0137(12) C13 0.0325(15) 0.0407(15) 0.0380(15) 0.0166(12) 0.0108(12) 0.0071(12) C14 0.0331(14) 0.0284(12) 0.0303(13) 0.0085(11) 0.0155(12) 0.0106(11) C15 0.0372(14) 0.0307(13) 0.0316(14) 0.0084(11) 0.0192(12) 0.0121(11) C16 0.0463(17) 0.0356(15) 0.0454(17) 0.0115(13) 0.0248(14) 0.0032(13) C17 0.0344(14) 0.0313(12) 0.0271(13) 0.0087(11) 0.0158(11) 0.0155(11) C18 0.0325(15) 0.0480(16) 0.0424(16) 0.0169(13) 0.0155(13) 0.0115(13) C19 0.0518(18) 0.0465(16) 0.0425(16) 0.0219(14) 0.0234(14) 0.0168(14) C20 0.0324(14) 0.0314(13) 0.0337(14) 0.0114(11) 0.0194(12) 0.0116(11) C21 0.0322(14) 0.0301(13) 0.0414(15) 0.0063(11) 0.0230(12) 0.0090(11) C22 0.0345(15) 0.0266(13) 0.0556(17) 0.0144(12) 0.0273(14) 0.0126(11) C23 0.058(2) 0.0393(16) 0.089(2) 0.0312(17) 0.0423(19) 0.0260(15) C24 0.0487(18) 0.0415(15) 0.0500(17) -0.0011(13) 0.0331(15) 0.0083(14) C25 0.0455(17) 0.0361(14) 0.0395(16) 0.0002(12) 0.0279(14) 0.0101(13) C26 0.0414(17) 0.0468(16) 0.0383(15) 0.0092(13) 0.0204(14) 0.0148(14) C27 0.0432(17) 0.0472(16) 0.0397(16) 0.0155(13) 0.0244(14) 0.0129(14) C28 0.0383(16) 0.0493(16) 0.0334(15) 0.0054(13) 0.0212(13) 0.0157(13) C29 0.056(2) 0.0539(18) 0.0412(16) 0.0157(14) 0.0258(15) 0.0252(16) C30 0.059(2) 0.0421(16) 0.0467(17) 0.0137(14) 0.0328(16) 0.0157(15) C31 0.0414(16) 0.0555(17) 0.0339(15) 0.0054(13) 0.0186(13) 0.0173(14) C32 0.0322(14) 0.0400(15) 0.0300(14) 0.0028(11) 0.0121(12) 0.0130(12) C33 0.0268(13) 0.0400(14) 0.0339(14) 0.0118(12) 0.0126(12) 0.0144(11) C34 0.0450(17) 0.0420(15) 0.0512(17) 0.0163(13) 0.0259(14) 0.0199(13) C35 0.0438(17) 0.0407(16) 0.0469(17) 0.0027(13) 0.0229(14) 0.0146(14) C36 0.070(2) 0.0387(17) 0.097(3) -0.0001(17) 0.050(2) 0.0164(16) C37 0.088(3) 0.061(2) 0.083(3) 0.037(2) 0.046(2) 0.018(2) C38 0.068(2) 0.0504(19) 0.074(2) 0.0413(18) 0.0440(19) 0.0234(17) C39 0.069(2) 0.0572(19) 0.071(2) 0.0461(18) 0.0521(19) 0.0383(17) C40 0.069(2) 0.0521(19) 0.068(2) 0.0373(17) 0.0458(19) 0.0328(17) C41 0.070(2) 0.083(2) 0.057(2) 0.037(2) 0.0321(19) 0.028(2) C42 0.094(3) 0.069(2) 0.094(3) 0.060(2) 0.074(2) 0.056(2) C43 0.0424(16) 0.0377(14) 0.0456(16) 0.0209(13) 0.0271(13) 0.0194(13) C44 0.0489(17) 0.0401(15) 0.0538(17) 0.0245(13) 0.0334(15) 0.0257(13) C45 0.0462(16) 0.0449(15) 0.0455(16) 0.0226(13) 0.0303(14) 0.0207(13) 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' O O 0.0106 0.0060 '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' F F 0.0171 0.0103 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Ag1 N1 114.72(7) . . ? N3 Ag1 N4 117.09(7) . 2_655 ? N1 Ag1 N4 111.42(7) . 2_655 ? N3 Ag1 N2 105.55(7) . 2_866 ? N1 Ag1 N2 105.97(7) . 2_866 ? N4 Ag1 N2 100.14(7) 2_655 2_866 ? F3A P1 F4A 92.7(8) . . ? F3A P1 F1A 89.5(7) . . ? F4A P1 F1A 88.3(7) . . ? F3A P1 F5 150.6(7) . . ? F4A P1 F5 90.8(6) . . ? F1A P1 F5 119.8(6) . . ? F3A P1 F1 113.9(6) . . ? F4A P1 F1 111.4(7) . . ? F1A P1 F1 35.5(4) . . ? F5 P1 F1 91.8(3) . . ? F3A P1 F2 84.6(7) . . ? F4A P1 F2 174.5(8) . . ? F1A P1 F2 96.5(6) . . ? F5 P1 F2 89.2(5) . . ? F1 P1 F2 74.2(5) . . ? F3A P1 F2A 80.2(9) . . ? F4A P1 F2A 160.4(9) . . ? F1A P1 F2A 109.7(7) . . ? F5 P1 F2A 86.8(7) . . ? F1 P1 F2A 88.2(7) . . ? F2 P1 F2A 14.2(9) . . ? F3A P1 F6A 96.6(9) . . ? F4A P1 F6A 90.0(7) . . ? F1A P1 F6A 173.7(8) . . ? F5 P1 F6A 54.1(6) . . ? F1 P1 F6A 140.8(7) . . ? F2 P1 F6A 85.5(6) . . ? F2A P1 F6A 72.9(7) . . ? F3A P1 F4 99.0(7) . . ? F4A P1 F4 16.3(10) . . ? F1A P1 F4 73.5(6) . . ? F5 P1 F4 92.5(5) . . ? F1 P1 F4 95.1(5) . . ? F2 P1 F4 169.2(6) . . ? F2A P1 F4 176.6(8) . . ? F6A P1 F4 104.1(6) . . ? F3A P1 F6 63.4(6) . . ? F4A P1 F6 71.4(7) . . ? F1A P1 F6 144.3(6) . . ? F5 P1 F6 90.3(3) . . ? F1 P1 F6 176.5(4) . . ? F2 P1 F6 103.1(5) . . ? F2A P1 F6 89.1(7) . . ? F6A P1 F6 39.9(6) . . ? F4 P1 F6 87.6(5) . . ? F3A P1 F3 26.6(7) . . ? F4A P1 F3 90.7(6) . . ? F1A P1 F3 62.9(5) . . ? F5 P1 F3 176.9(4) . . ? F1 P1 F3 90.2(3) . . ? F2 P1 F3 89.0(5) . . ? F2A P1 F3 90.8(7) . . ? F6A P1 F3 123.2(7) . . ? F4 P1 F3 89.7(5) . . ? F6 P1 F3 87.7(3) . . ? F3A P1 F5A 176.9(7) . . ? F4A P1 F5A 86.2(7) . . ? F1A P1 F5A 87.6(6) . . ? F5 P1 F5A 32.5(3) . . ? F1 P1 F5A 63.9(5) . . ? F2 P1 F5A 96.8(5) . . ? F2A P1 F5A 101.8(8) . . ? F6A P1 F5A 86.3(7) . . ? F4 P1 F5A 79.2(5) . . ? F6 P1 F5A 118.9(5) . . ? F3 P1 F5A 150.4(5) . . ? C4 O1 N1 107.69(16) . . ? C15 O2 N2 108.24(16) . . ? C22 O3 N3 107.08(17) . . ? C35 O4 N4 107.74(18) . . ? C40 O5 N5 106.9(2) . . ? C2 N1 O1 106.50(17) . . ? C2 N1 Ag1 134.18(16) . . ? O1 N1 Ag1 119.31(13) . . ? C17 N2 O2 105.84(18) . . ? C17 N2 Ag1 138.96(17) . 2_866 ? O2 N2 Ag1 115.08(12) . 2_866 ? C20 N3 O3 106.70(17) . . ? C20 N3 Ag1 136.44(15) . . ? O3 N3 Ag1 114.73(13) . . ? C33 N4 O4 105.93(18) . . ? C33 N4 Ag1 135.22(16) . 2_655 ? O4 N4 Ag1 113.73(13) . 2_655 ? C38 N5 O5 105.3(2) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1 109.5 . . ? H1A C1 H1 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1 C1 H1C 109.5 . . ? N1 C2 C3 110.9(2) . . ? N1 C2 C1 121.0(2) . . ? C3 C2 C1 128.1(2) . . ? C4 C3 C2 104.8(2) . . ? C4 C3 C6 129.5(2) . . ? C2 C3 C6 125.7(2) . . ? C3 C4 O1 110.16(19) . . ? C3 C4 C5 134.4(2) . . ? O1 C4 C5 115.4(2) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C3 C6 C7 115.37(19) . . ? C3 C6 H6A 108.4 . . ? C7 C6 H6A 108.4 . . ? C3 C6 H6B 108.4 . . ? C7 C6 H6B 108.4 . . ? H6A C6 H6B 107.5 . . ? C12 C7 C8 118.4(2) . . ? C12 C7 C6 120.0(2) . . ? C8 C7 C6 121.5(2) . . ? C9 C8 C7 120.6(2) . . ? C9 C8 H8 119.7 . . ? C7 C8 H8 119.7 . . ? C8 C9 C10 121.1(2) . . ? C8 C9 H9 119.4 . . ? C10 C9 H9 119.4 . . ? C11 C10 C9 118.1(2) . . ? C11 C10 C13 120.9(2) . . ? C9 C10 C13 120.9(2) . . ? C10 C11 C12 121.0(2) . . ? C10 C11 H11 119.5 . . ? C12 C11 H11 119.5 . . ? C11 C12 C7 120.8(2) . . ? C11 C12 H12 119.6 . . ? C7 C12 H12 119.6 . . ? C14 C13 C10 114.9(2) . . ? C14 C13 H13A 108.5 . . ? C10 C13 H13A 108.5 . . ? C14 C13 H13B 108.5 . . ? C10 C13 H13B 108.5 . . ? H13A C13 H13B 107.5 . . ? C15 C14 C17 104.4(2) . . ? C15 C14 C13 131.7(2) . . ? C17 C14 C13 123.8(2) . . ? C14 C15 O2 109.6(2) . . ? C14 C15 C16 136.7(2) . . ? O2 C15 C16 113.7(2) . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N2 C17 C14 111.9(2) . . ? N2 C17 C18 121.3(2) . . ? C14 C17 C18 126.9(2) . . ? 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 . . ? C20 C19 H19A 109.5 . . ? C20 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C20 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N3 C20 C21 111.3(2) . . ? N3 C20 C19 120.1(2) . . ? C21 C20 C19 128.5(2) . . ? C22 C21 C20 104.2(2) . . ? C22 C21 C24 128.3(2) . . ? C20 C21 C24 127.5(2) . . ? C21 C22 O3 110.7(2) . . ? C21 C22 C23 134.1(3) . . ? O3 C22 C23 115.2(2) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 C25 113.6(2) . . ? C21 C24 H24A 108.9 . . ? C25 C24 H24A 108.9 . . ? C21 C24 H24B 108.9 . . ? C25 C24 H24B 108.9 . . ? H24A C24 H24B 107.7 . . ? C30 C25 C26 117.7(3) . . ? C30 C25 C24 121.4(3) . . ? C26 C25 C24 121.0(3) . . ? C27 C26 C25 120.9(3) . . ? C27 C26 H26 119.5 . . ? C25 C26 H26 119.5 . . ? C26 C27 C28 121.2(2) . . ? C26 C27 H27 119.4 . . ? C28 C27 H27 119.4 . . ? C29 C28 C27 117.6(2) . . ? C29 C28 C31 120.7(2) . . ? C27 C28 C31 121.7(2) . . ? C28 C29 C30 121.0(3) . . ? C28 C29 H29 119.5 . . ? C30 C29 H29 119.5 . . ? C25 C30 C29 121.6(3) . . ? C25 C30 H30 119.2 . . ? C29 C30 H30 119.2 . . ? C32 C31 C28 115.6(2) . . ? C32 C31 H31A 108.4 . . ? C28 C31 H31A 108.4 . . ? C32 C31 H31B 108.4 . . ? C28 C31 H31B 108.4 . . ? H31A C31 H31B 107.4 . . ? C35 C32 C33 104.4(2) . . ? C35 C32 C31 128.3(2) . . ? C33 C32 C31 127.2(2) . . ? N4 C33 C32 111.7(2) . . ? N4 C33 C34 120.5(2) . . ? C32 C33 C34 127.7(2) . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C32 C35 O4 110.2(2) . . ? C32 C35 C36 134.6(3) . . ? O4 C35 C36 115.2(2) . . ? 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 . . ? C38 C37 H37A 109.5 . . ? C38 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C38 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? N5 C38 C39 112.1(3) . . ? N5 C38 C37 117.7(3) . . ? C39 C38 C37 130.3(3) . . ? C40 C39 C38 104.5(3) . . ? C40 C39 C42 127.9(3) . . ? C38 C39 C42 127.6(3) . . ? O5 C40 C39 111.2(3) . . ? O5 C40 C41 116.6(3) . . ? C39 C40 C41 132.1(3) . . ? C40 C41 H41A 109.5 . . ? C40 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C40 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C39 C42 C43 116.3(2) . . ? C39 C42 H42A 108.2 . . ? C43 C42 H42A 108.2 . . ? C39 C42 H42B 108.2 . . ? C43 C42 H42B 108.2 . . ? H42A C42 H42B 107.4 . . ? C44 C43 C45 117.8(2) . . ? C44 C43 C42 122.7(2) . . ? C45 C43 C42 119.5(2) . . ? C45 C44 C43 120.5(2) 2_655 . ? C45 C44 H44 119.8 2_655 . ? C43 C44 H44 119.8 . . ? C44 C45 C43 121.7(2) 2_655 . ? C44 C45 H45 119.1 2_655 . ? C43 C45 H45 119.1 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N3 2.2532(19) . ? Ag1 N1 2.2813(19) . ? Ag1 N4 2.2983(19) 2_655 ? Ag1 N2 2.348(2) 2_866 ? P1 F3A 1.500(11) . ? P1 F4A 1.538(11) . ? P1 F1A 1.542(7) . ? P1 F5 1.543(4) . ? P1 F1 1.547(5) . ? P1 F2 1.549(8) . ? P1 F2A 1.570(12) . ? P1 F6A 1.573(8) . ? P1 F4 1.574(8) . ? P1 F6 1.576(4) . ? P1 F3 1.590(6) . ? P1 F5A 1.634(8) . ? O1 C4 1.363(3) . ? O1 N1 1.413(2) . ? O2 C15 1.363(3) . ? O2 N2 1.410(3) . ? O3 C22 1.363(3) . ? O3 N3 1.408(2) . ? O4 C35 1.363(3) . ? O4 N4 1.414(2) . ? O5 C40 1.337(3) . ? O5 N5 1.449(3) . ? N1 C2 1.309(3) . ? N2 C17 1.306(3) . ? N2 Ag1 2.348(2) 2_866 ? N3 C20 1.306(3) . ? N4 C33 1.308(3) . ? N4 Ag1 2.2983(19) 2_655 ? N5 C38 1.325(4) . ? C1 C2 1.485(3) . ? C1 H1A 0.9800 . ? C1 H1 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.431(3) . ? C3 C4 1.345(3) . ? C3 C6 1.506(3) . ? C4 C5 1.485(3) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C7 1.522(3) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C12 1.389(3) . ? C7 C8 1.391(3) . ? C8 C9 1.379(3) . ? C8 H8 0.9500 . ? C9 C10 1.397(3) . ? C9 H9 0.9500 . ? C10 C11 1.380(3) . ? C10 C13 1.512(4) . ? C11 C12 1.388(4) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.498(3) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.354(3) . ? C14 C17 1.421(3) . ? C15 C16 1.485(3) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.481(3) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.487(3) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C21 1.422(3) . ? C21 C22 1.346(3) . ? C21 C24 1.506(3) . ? C22 C23 1.479(3) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.522(4) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C30 1.377(4) . ? C25 C26 1.389(4) . ? C26 C27 1.382(4) . ? C26 H26 0.9500 . ? C27 C28 1.394(4) . ? C27 H27 0.9500 . ? C28 C29 1.380(4) . ? C28 C31 1.518(4) . ? C29 C30 1.386(4) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.507(3) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C35 1.348(4) . ? C32 C33 1.423(3) . ? C33 C34 1.485(3) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.491(4) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.491(5) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 C39 1.394(4) . ? C39 C40 1.371(4) . ? C39 C42 1.488(4) . ? C40 C41 1.475(4) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 C43 1.516(3) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.386(3) . ? C43 C45 1.388(3) . ? C44 C45 1.378(3) 2_655 ? C44 H44 0.9500 . ? C45 C44 1.378(3) 2_655 ? C45 H45 0.9500 . ?