Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'C. E. Housecroft' 'E. Constable' 'Egbert Figgemeier' 'Inger Annette Hougen' 'Markus Neuburger' 'Sylvia Schaffner' 'Louise A. Whall' _publ_contact_author_name 'Prof C E Housecroft' _publ_contact_author_address ; Departement Chemie University of Basel Spitalstrasse 51 Basel CH-4056 SWITZERLAND ; _publ_contact_author_email CATHERINE.HOUSECROFT@UNIBAS.CH _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Hairpin helicates: a missing link between double-helicates and trefoil knots ; data_iah022_601 _database_code_depnum_ccdc_archive 'CCDC 241100' _audit_creation_date 03-04-12 _audit_creation_method CRYSTALS_ver_12-03-99 # 12021540 iah022_601_173k #========================================================================== _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point 'not measured' # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; #============================================================= _cell_length_a 15.6921(2) _cell_angle_alpha 103.9732(7) _cell_length_b 16.0207(2) _cell_angle_beta 102.0324(8) _cell_length_c 21.2804(3) _cell_angle_gamma 109.0858(7) _cell_volume 4659.0 _symmetry_cell_setting 'Triclinic ' _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'Cu ' 0.2630 1.2660 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B 'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B 'F ' 0.0140 0.0100 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C93.50 H87 Cu2 F18 N10 O9.50 P3 ' _chemical_formula_moiety ' [Cu(I)Cu(II)(C86 H72 N10 O7)]3+ 3 PF6- . 2.5 C3H6O ' _chemical_compound_source ; ? ; _chemical_formula_weight 2064.76 _cell_measurement_reflns_used 20906 _cell_measurement_theta_min 3 _cell_measurement_theta_max 27 _cell_measurement_temperature 173 _cell_formula_units_Z 2 _exptl_crystal_description ' prism ' _exptl_crystal_colour ' brown ' _exptl_crystal_size_min 0.20 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_max 0.30 _exptl_crystal_density_diffrn 1.472 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 2120.683 _exptl_absorpt_coefficient_mu 0.607 # Sheldrick geometric definitions 0.84 0.89 _diffrn_measurement_device_type ; Enraf Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_structure_solution ; SIR92 (Altomare et al, 1994) ; _diffrn_measurement_method '\f & \w scans' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.84 _exptl_absorpt_correction_T_max 0.89 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 173 _diffrn_reflns_number 41046 _reflns_number_total 21247 _diffrn_reflns_av_R_equivalents 0.02 # Number of reflections with Friedels Law is 21247 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 21360 _diffrn_measured_fraction_theta_max 0.995 _reflns_number_gt 12623 _diffrn_reflns_theta_min 5.02 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _reflns_limit_h_min -20 _reflns_limit_h_max 19 _reflns_limit_k_min -20 _reflns_limit_k_max 20 _reflns_limit_l_min 0 _reflns_limit_l_max 27 _refine_diff_density_min -0.82 _refine_diff_density_max 1.06 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 12623 _refine_ls_number_parameters 1355 _refine_ls_R_factor_gt 0.0588 _refine_ls_wR_factor_ref 0.0514 _refine_ls_goodness_of_fit_ref 1.1599 _refine_ls_shift/su_max 0.021400 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 0.154 -.633 -.345 -.409 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 ## -------------------REFERENCES ----------------------## ## Insert your own references - in alphabetic order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435 COLLECT Software, Nonius BV 1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper R.I. (2001) CRYSTALS Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type CU1 CU 0.33693(3) 0.13084(3) 0.72256(2) 0.0348 1.0000 Uani CU2 CU 0.37943(3) -0.04188(3) 0.82193(2) 0.0440 1.0000 Uani P1 P -0.22483(8) 0.04297(9) 0.61022(6) 0.0613 1.0000 Uani P2 P 0.55289(11) 0.43389(9) 1.13068(7) 0.0689 1.0000 Uani P3 P 0.0000 -0.5000 0.5000 0.0616 0.5000 Uani P4 P 0.0000 0.0000 1.0000 0.1153 0.5000 Uani N1 N 0.4176(2) 0.1775(2) 0.66020(14) 0.0386 1.0000 Uani N2 N 0.44578(19) 0.23761(19) 0.79066(14) 0.0375 1.0000 Uani N3 N 0.31142(19) 0.12245(19) 0.82101(14) 0.0366 1.0000 Uani N4 N 0.2410(2) -0.08064(19) 0.77009(14) 0.0378 1.0000 Uani N5 N 0.3541(2) -0.1703(2) 0.76137(16) 0.0453 1.0000 Uani N6 N 0.2387(2) 0.2024(2) 0.71837(14) 0.0395 1.0000 Uani N7 N 0.22162(18) 0.03300(19) 0.65102(13) 0.0340 1.0000 Uani N8 N 0.37828(19) 0.00239(19) 0.68781(14) 0.0370 1.0000 Uani N9 N 0.4978(2) 0.0611(2) 0.82269(14) 0.0391 1.0000 Uani N10 N 0.4291(2) 0.0297(2) 0.92202(15) 0.0454 1.0000 Uani O1 O -0.3463(2) -0.3385(2) 0.55426(17) 0.0640 1.0000 Uani O2 O -0.5760(2) -0.3347(2) 0.52622(19) 0.0675 1.0000 Uani O3 O -0.7363(3) -0.3118(3) 0.4474(2) 0.0889 1.0000 Uani O5 O -0.7307(2) -0.5284(3) 0.2445(2) 0.0738 1.0000 Uani O6 O -0.54225(19) -0.4867(2) 0.33006(16) 0.0607 1.0000 Uani O7 O -0.28952(19) -0.39706(19) 0.37562(15) 0.0556 1.0000 Uani O8 O 0.2102(3) -0.1771(5) 0.9696(3) 0.1459 1.0000 Uani O9 O -0.3657(5) -0.1715(7) 0.7546(4) 0.1988 1.0000 Uani O10 O 0.1056(7) -0.5099(9) 0.8195(7) 0.1405 0.5000 Uani C1 C 0.4002(3) 0.1368(3) 0.59320(19) 0.0478 1.0000 Uani C2 C 0.4659(3) 0.1638(4) 0.5612(2) 0.0643 1.0000 Uani C3 C 0.5525(3) 0.2378(4) 0.5983(2) 0.0744 1.0000 Uani C4 C 0.5701(3) 0.2822(3) 0.6670(2) 0.0611 1.0000 Uani C5 C 0.5021(2) 0.2489(3) 0.69663(18) 0.0424 1.0000 Uani C6 C 0.5145(2) 0.2880(2) 0.76978(17) 0.0409 1.0000 Uani C7 C 0.5890(3) 0.3698(3) 0.81530(19) 0.0466 1.0000 Uani C8 C 0.5929(3) 0.4010(3) 0.88328(18) 0.0453 1.0000 Uani C9 C 0.5200(3) 0.3476(3) 0.90342(18) 0.0442 1.0000 Uani C10 C 0.4472(2) 0.2665(2) 0.85597(17) 0.0380 1.0000 Uani C11 C 0.3651(2) 0.2058(2) 0.87052(17) 0.0370 1.0000 Uani C12 C 0.3445(3) 0.2330(3) 0.93076(18) 0.0474 1.0000 Uani C13 C 0.2648(3) 0.1737(3) 0.9394(2) 0.0523 1.0000 Uani C14 C 0.2095(3) 0.0872(3) 0.8889(2) 0.0491 1.0000 Uani C15 C 0.2364(2) 0.0633(2) 0.83110(18) 0.0389 1.0000 Uani C16 C 0.1860(2) -0.0330(2) 0.78019(17) 0.0383 1.0000 Uani C17 C 0.0887(3) -0.0718(2) 0.74782(18) 0.0415 1.0000 Uani C18 C 0.0438(3) -0.1645(2) 0.70216(18) 0.0417 1.0000 Uani C19 C 0.1023(3) -0.2130(2) 0.69319(19) 0.0447 1.0000 Uani C20 C 0.1991(3) -0.1702(2) 0.72672(18) 0.0408 1.0000 Uani C21 C 0.2648(3) -0.2180(3) 0.71882(19) 0.0442 1.0000 Uani C22 C 0.2368(3) -0.3063(3) 0.6707(2) 0.0580 1.0000 Uani C23 C 0.3033(4) -0.3458(3) 0.6675(3) 0.0676 1.0000 Uani C24 C 0.3948(3) -0.2961(3) 0.7098(2) 0.0623 1.0000 Uani C25 C 0.4181(3) -0.2082(3) 0.7555(2) 0.0519 1.0000 Uani C26 C 0.6728(3) 0.4879(3) 0.9324(2) 0.0522 1.0000 Uani C27 C 0.7038(3) 0.4991(3) 0.9999(2) 0.0672 1.0000 Uani C28 C 0.7814(4) 0.5794(4) 1.0451(3) 0.0828 1.0000 Uani C29 C 0.8266(4) 0.6489(4) 1.0227(3) 0.0791 1.0000 Uani C30 C 0.7938(4) 0.6420(3) 0.9562(3) 0.0721 1.0000 Uani C31 C 0.7164(3) 0.5614(3) 0.9105(2) 0.0634 1.0000 Uani C32 C -0.0588(3) -0.2085(3) 0.66531(19) 0.0437 1.0000 Uani C33 C -0.0983(3) -0.2951(3) 0.6131(2) 0.0538 1.0000 Uani C34 C -0.1939(3) -0.3359(3) 0.5767(2) 0.0562 1.0000 Uani C35 C -0.2531(3) -0.2919(3) 0.5921(2) 0.0506 1.0000 Uani C36 C -0.2160(3) -0.2053(3) 0.6432(3) 0.0650 1.0000 Uani C37 C -0.1192(3) -0.1648(3) 0.6790(3) 0.0626 1.0000 Uani C38 C -0.4107(3) -0.2960(3) 0.5647(3) 0.0608 1.0000 Uani C39 C -0.5063(3) -0.3703(3) 0.5193(3) 0.0652 1.0000 Uani C40 C -0.6671(4) -0.4058(4) 0.4924(5) 0.1126 1.0000 Uani C41 C -0.7421(4) -0.3741(5) 0.4813(5) 0.1037 1.0000 Uani C42 C -0.8233(4) -0.3205(5) 0.4055(3) 0.0877 1.0000 Uani C43 C -0.8238(5) -0.3309(4) 0.3344(3) 0.0895 1.0000 Uani C45 C -0.8282(4) -0.5432(4) 0.2215(3) 0.0932 1.0000 Uani C46 C -0.7097(4) -0.5766(4) 0.2874(3) 0.0786 1.0000 Uani C47 C -0.6147(3) -0.5772(3) 0.2932(3) 0.0739 1.0000 Uani C48 C -0.4519(3) -0.4885(3) 0.3374(2) 0.0516 1.0000 Uani C49 C -0.3789(3) -0.3903(3) 0.3698(2) 0.0557 1.0000 Uani C50 C -0.2091(3) -0.3201(3) 0.41497(19) 0.0458 1.0000 Uani C51 C -0.1249(3) -0.3333(3) 0.4205(2) 0.0550 1.0000 Uani C52 C -0.0400(3) -0.2624(3) 0.4630(2) 0.0521 1.0000 Uani C53 C -0.0360(2) -0.1763(2) 0.50099(17) 0.0380 1.0000 Uani C54 C -0.1206(2) -0.1635(2) 0.49224(19) 0.0439 1.0000 Uani C55 C -0.2061(3) -0.2339(3) 0.4490(2) 0.0480 1.0000 Uani C56 C 0.2534(3) 0.2889(3) 0.75527(19) 0.0481 1.0000 Uani C57 C 0.1806(3) 0.3191(3) 0.7552(2) 0.0557 1.0000 Uani C58 C 0.0899(3) 0.2582(3) 0.7156(2) 0.0592 1.0000 Uani C59 C 0.0735(3) 0.1677(3) 0.6771(2) 0.0486 1.0000 Uani C60 C 0.1502(2) 0.1428(2) 0.67913(16) 0.0371 1.0000 Uani C61 C 0.1414(2) 0.0497(2) 0.63789(16) 0.0346 1.0000 Uani C62 C 0.0583(2) -0.0165(2) 0.58862(17) 0.0365 1.0000 Uani C63 C 0.0538(2) -0.1029(2) 0.55111(16) 0.0358 1.0000 Uani C64 C 0.1382(2) -0.1171(2) 0.56450(17) 0.0370 1.0000 Uani C65 C 0.2198(2) -0.0489(2) 0.61362(16) 0.0348 1.0000 Uani C66 C 0.3127(2) -0.0581(2) 0.62848(16) 0.0365 1.0000 Uani C67 C 0.3324(3) -0.1217(3) 0.58292(18) 0.0453 1.0000 Uani C68 C 0.4226(3) -0.1221(3) 0.5983(2) 0.0527 1.0000 Uani C69 C 0.4907(3) -0.0584(3) 0.65817(19) 0.0481 1.0000 Uani C70 C 0.4656(2) 0.0018(2) 0.70257(17) 0.0399 1.0000 Uani C71 C 0.5323(2) 0.0669(3) 0.77111(18) 0.0429 1.0000 Uani C72 C 0.6234(3) 0.1289(3) 0.77929(19) 0.0463 1.0000 Uani C73 C 0.6805(3) 0.1903(3) 0.8451(2) 0.0498 1.0000 Uani C74 C 0.6446(3) 0.1838(3) 0.89853(19) 0.0475 1.0000 Uani C75 C 0.5535(3) 0.1191(2) 0.88636(18) 0.0422 1.0000 Uani C76 C 0.5096(3) 0.1068(3) 0.94081(18) 0.0450 1.0000 Uani C77 C 0.5486(3) 0.1709(3) 1.0067(2) 0.0529 1.0000 Uani C78 C 0.5019(4) 0.1544(3) 1.0540(2) 0.0619 1.0000 Uani C79 C 0.4208(4) 0.0753(3) 1.0355(2) 0.0606 1.0000 Uani C80 C 0.3859(3) 0.0143(3) 0.9689(2) 0.0534 1.0000 Uani C81 C 0.7763(3) 0.2614(3) 0.8581(2) 0.0610 1.0000 Uani C82 C 0.8082(3) 0.3505(4) 0.9079(2) 0.0676 1.0000 Uani C83 C 0.8981(4) 0.4176(4) 0.9220(3) 0.0844 1.0000 Uani C84 C 0.9583(4) 0.3964(5) 0.8887(3) 0.1039 1.0000 Uani C85 C 0.9275(5) 0.3126(6) 0.8392(4) 0.1123 1.0000 Uani C86 C 0.8364(4) 0.2434(5) 0.8227(3) 0.0859 1.0000 Uani F51 F 0.0982(2) -0.5090(2) 0.5240(2) 0.0985 1.0000 Uani F53 F 0.0568(2) -0.3908(2) 0.51658(19) 0.0870 1.0000 Uani F55 F -0.0051(3) -0.4805(3) 0.57551(18) 0.1111 1.0000 Uani F61 F 0.0943(3) -0.0174(4) 1.0099(3) 0.1465 1.0000 Uani F63 F -0.0166(4) -0.0267(6) 0.9207(3) 0.1716 1.0000 Uani F65 F -0.0603(4) -0.1045(5) 0.9884(5) 0.1968 1.0000 Uani C87 C 0.1253(4) -0.2059(6) 0.9437(4) 0.1117 1.0000 Uani C88 C 0.0843(6) -0.1942(7) 0.8804(4) 0.1234 1.0000 Uani C89 C 0.0611(5) -0.2553(7) 0.9750(5) 0.1306 1.0000 Uani C90 C -0.2969(6) -0.1249(6) 0.8070(4) 0.1274 1.0000 Uani C91 C -0.2740(7) -0.1738(7) 0.8524(5) 0.1475 1.0000 Uani C92 C -0.2329(7) -0.0291(7) 0.8191(6) 0.1547 1.0000 Uani C93 C 0.1391(8) -0.4457(8) 0.7994(6) 0.0938 0.5000 Uani C94 C 0.1131(12) -0.4828(11) 0.7271(7) 0.1244 0.5000 Uani C95 C 0.2185(8) -0.3551(9) 0.8361(7) 0.1028 0.5000 Uani F1 F -0.1446(5) 0.1429(4) 0.6215(4) 0.0901 0.5000 Uani F2 F -0.3096(5) -0.0513(4) 0.5969(4) 0.0875 0.5000 Uani F3 F -0.1655(6) 0.0343(6) 0.6731(4) 0.1155 0.5000 Uani F4 F -0.2860(6) 0.0571(5) 0.5456(3) 0.0904 0.5000 Uani F5 F -0.2723(5) 0.0976(4) 0.6549(4) 0.1008 0.5000 Uani F6 F -0.1810(6) -0.0045(5) 0.5622(4) 0.1280 0.5000 Uani F11 F -0.1537(5) 0.1458(4) 0.6562(3) 0.0895 0.5000 Uani F12 F -0.2841(6) -0.0659(4) 0.5675(4) 0.1070 0.5000 Uani F13 F -0.1467(5) 0.0082(5) 0.6463(4) 0.0889 0.5000 Uani F14 F -0.2966(6) 0.0712(6) 0.5720(4) 0.1263 0.5000 Uani F15 F -0.2720(6) 0.0315(7) 0.6664(4) 0.1520 0.5000 Uani F16 F -0.1673(6) 0.0498(6) 0.5567(4) 0.1363 0.5000 Uani F21 F 0.5196(2) 0.5000(2) 1.17850(14) 0.0887 1.0000 Uani F22 F 0.5840(3) 0.3671(2) 1.08070(18) 0.1032 1.0000 Uani F23 F 0.5766(7) 0.3883(5) 1.1836(3) 0.0949 0.5000 Uani F24 F 0.5141(5) 0.4663(5) 1.0679(3) 0.0872 0.5000 Uani F25 F 0.6507(4) 0.5089(5) 1.1483(4) 0.1033 0.5000 Uani F26 F 0.4447(4) 0.3516(5) 1.1026(4) 0.1153 0.5000 Uani F33 F 0.6433(4) 0.4604(5) 1.1974(3) 0.0993 0.5000 Uani F34 F 0.4707(5) 0.4145(6) 1.0698(3) 0.1133 0.5000 Uani F35 F 0.6197(6) 0.5239(4) 1.1189(4) 0.0990 0.5000 Uani F36 F 0.4994(6) 0.3505(4) 1.1530(4) 0.0959 0.5000 Uani C44 C -0.8606(9) -0.4899(9) 0.2673(8) 0.1146 0.5000 Uani O4 O -0.7944(7) -0.3947(7) 0.2961(6) 0.1098 0.5000 Uani C440 C -0.8413(8) -0.4564(7) 0.2389(4) 0.0664 0.5000 Uani O40 O -0.8266(6) -0.4244(5) 0.3111(4) 0.0611 0.5000 Uani H11 H 0.3395 0.0871 0.5670 0.0517 1.0000 Uiso H21 H 0.4524 0.1321 0.5136 0.0685 1.0000 Uiso H31 H 0.5996 0.2580 0.5767 0.0794 1.0000 Uiso H41 H 0.6286 0.3351 0.6934 0.0631 1.0000 Uiso H71 H 0.6379 0.4047 0.7998 0.0499 1.0000 Uiso H91 H 0.5205 0.3670 0.9499 0.0468 1.0000 Uiso H121 H 0.3850 0.2920 0.9657 0.0515 1.0000 Uiso H131 H 0.2477 0.1919 0.9797 0.0600 1.0000 Uiso H141 H 0.1538 0.0448 0.8938 0.0561 1.0000 Uiso H171 H 0.0520 -0.0353 0.7566 0.0491 1.0000 Uiso H191 H 0.0750 -0.2769 0.6634 0.0482 1.0000 Uiso H221 H 0.1729 -0.3392 0.6403 0.0630 1.0000 Uiso H231 H 0.2853 -0.4073 0.6358 0.0756 1.0000 Uiso H241 H 0.4419 -0.3217 0.7078 0.0752 1.0000 Uiso H251 H 0.4827 -0.1729 0.7843 0.0597 1.0000 Uiso H271 H 0.6718 0.4512 1.0166 0.0663 1.0000 Uiso H281 H 0.8030 0.5855 1.0922 0.0790 1.0000 Uiso H291 H 0.8815 0.7027 1.0535 0.0737 1.0000 Uiso H301 H 0.8237 0.6923 0.9408 0.0754 1.0000 Uiso H311 H 0.6933 0.5567 0.8637 0.0664 1.0000 Uiso H331 H -0.0582 -0.3270 0.6024 0.0585 1.0000 Uiso H341 H -0.2194 -0.3951 0.5406 0.0584 1.0000 Uiso H361 H -0.2564 -0.1738 0.6538 0.0712 1.0000 Uiso H371 H -0.0935 -0.1047 0.7142 0.0659 1.0000 Uiso H381 H -0.4088 -0.2796 0.6115 0.0667 1.0000 Uiso H382 H -0.3963 -0.2410 0.5516 0.0667 1.0000 Uiso H391 H -0.5190 -0.4252 0.5325 0.0705 1.0000 Uiso H392 H -0.5067 -0.3863 0.4727 0.0705 1.0000 Uiso H401 H -0.6796 -0.4461 0.5191 0.1199 1.0000 Uiso H402 H -0.6673 -0.4407 0.4488 0.1199 1.0000 Uiso H411 H -0.7458 -0.3453 0.5253 0.1225 1.0000 Uiso H412 H -0.7998 -0.4284 0.4560 0.1225 1.0000 Uiso H421 H -0.8731 -0.3747 0.4055 0.1028 1.0000 Uiso H422 H -0.8344 -0.2655 0.4238 0.1028 1.0000 Uiso H431 H -0.8883 -0.3466 0.3088 0.1036 1.0000 Uiso H432 H -0.7843 -0.2701 0.3355 0.1036 1.0000 Uiso H441 H -0.8675 -0.5157 0.3031 0.1196 0.5000 Uiso H442 H -0.9209 -0.4927 0.2430 0.1196 0.5000 Uiso H4401 H -0.9046 -0.4666 0.2144 0.0766 0.5000 Uiso H4402 H -0.7963 -0.4104 0.2274 0.0766 0.5000 Uiso H451 H -0.8655 -0.6084 0.2119 0.0978 1.0000 Uiso H452 H -0.8389 -0.5284 0.1802 0.0978 1.0000 Uiso H461 H -0.7562 -0.6400 0.2694 0.0822 1.0000 Uiso H462 H -0.7112 -0.5467 0.3318 0.0822 1.0000 Uiso H471 H -0.6064 -0.6198 0.3164 0.0785 1.0000 Uiso H472 H -0.6100 -0.5978 0.2482 0.0785 1.0000 Uiso H481 H -0.4416 -0.5250 0.3657 0.0552 1.0000 Uiso H482 H -0.4474 -0.5158 0.2934 0.0552 1.0000 Uiso H491 H -0.3823 -0.3625 0.4140 0.0576 1.0000 Uiso H492 H -0.3882 -0.3533 0.3417 0.0576 1.0000 Uiso H511 H -0.1259 -0.3920 0.3947 0.0571 1.0000 Uiso H521 H 0.0176 -0.2724 0.4665 0.0544 1.0000 Uiso H541 H -0.1196 -0.1043 0.5168 0.0463 1.0000 Uiso H551 H -0.2632 -0.2226 0.4427 0.0529 1.0000 Uiso H561 H 0.3169 0.3316 0.7828 0.0496 1.0000 Uiso H571 H 0.1931 0.3817 0.7825 0.0614 1.0000 Uiso H581 H 0.0382 0.2780 0.7144 0.0671 1.0000 Uiso H591 H 0.0104 0.1235 0.6498 0.0523 1.0000 Uiso H621 H 0.0027 -0.0026 0.5802 0.0407 1.0000 Uiso H641 H 0.1393 -0.1749 0.5393 0.0406 1.0000 Uiso H671 H 0.2840 -0.1650 0.5412 0.0482 1.0000 Uiso H681 H 0.4374 -0.1661 0.5677 0.0596 1.0000 Uiso H691 H 0.5544 -0.0555 0.6691 0.0535 1.0000 Uiso H721 H 0.6463 0.1296 0.7409 0.0521 1.0000 Uiso H741 H 0.6827 0.2241 0.9442 0.0497 1.0000 Uiso H771 H 0.6063 0.2253 1.0192 0.0605 1.0000 Uiso H781 H 0.5264 0.1983 1.0996 0.0724 1.0000 Uiso H791 H 0.3887 0.0623 1.0680 0.0749 1.0000 Uiso H801 H 0.3289 -0.0410 0.9557 0.0632 1.0000 Uiso H821 H 0.7668 0.3647 0.9323 0.0710 1.0000 Uiso H831 H 0.9183 0.4787 0.9549 0.0842 1.0000 Uiso H841 H 1.0223 0.4411 0.9005 0.1013 1.0000 Uiso H851 H 0.9692 0.3002 0.8147 0.1180 1.0000 Uiso H861 H 0.8160 0.1844 0.7873 0.0880 1.0000 Uiso H881 H 0.0163 -0.2216 0.8682 0.1506 1.0000 Uiso H882 H 0.1053 -0.1287 0.8862 0.1506 1.0000 Uiso H883 H 0.1040 -0.2247 0.8450 0.1506 1.0000 Uiso H891 H -0.0033 -0.2732 0.9480 0.1589 1.0000 Uiso H892 H 0.0725 -0.2151 1.0201 0.1589 1.0000 Uiso H893 H 0.0715 -0.3103 0.9776 0.1589 1.0000 Uiso H911 H -0.2199 -0.1310 0.8910 0.1609 1.0000 Uiso H912 H -0.3273 -0.1989 0.8677 0.1609 1.0000 Uiso H913 H -0.2597 -0.2240 0.8288 0.1609 1.0000 Uiso H921 H -0.1847 -0.0060 0.8625 0.1784 1.0000 Uiso H922 H -0.2681 0.0099 0.8191 0.1784 1.0000 Uiso H923 H -0.2036 -0.0281 0.7838 0.1784 1.0000 Uiso H941 H 0.1388 -0.4333 0.7098 0.1358 0.5000 Uiso H942 H 0.1378 -0.5297 0.7146 0.1358 0.5000 Uiso H943 H 0.0451 -0.5105 0.7081 0.1358 0.5000 Uiso H951 H 0.2277 -0.3195 0.8059 0.1255 0.5000 Uiso H952 H 0.2751 -0.3648 0.8525 0.1255 0.5000 Uiso H953 H 0.2049 -0.3216 0.8740 0.1255 0.5000 Uiso 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 Cu1 0.03052(19) 0.0323(2) 0.0308(2) 0.00323(15) 0.00328(15) 0.00838(15) Cu2 0.0402(2) 0.0387(2) 0.0389(2) 0.00134(18) 0.00272(18) 0.01269(19) P1 0.0535(6) 0.0580(7) 0.0585(6) 0.0083(5) 0.0108(5) 0.0175(5) P2 0.0829(8) 0.0578(7) 0.0706(8) 0.0152(6) 0.0312(7) 0.0340(6) P3 0.0612(9) 0.0488(9) 0.0603(9) 0.0064(7) 0.0057(7) 0.0208(7) P4 0.0751(16) 0.140(3) 0.115(2) 0.0312(19) 0.0205(15) 0.0384(17) N1 0.0352(14) 0.0348(14) 0.0345(14) 0.0062(11) 0.0035(11) 0.0087(11) N2 0.0340(13) 0.0340(14) 0.0337(14) 0.0062(11) 0.0009(11) 0.0099(11) N3 0.0350(14) 0.0330(14) 0.0340(13) 0.0050(11) 0.0033(11) 0.0130(11) N4 0.0387(14) 0.0326(14) 0.0351(14) 0.0069(11) 0.0077(11) 0.0113(11) N5 0.0493(17) 0.0378(16) 0.0439(16) 0.0079(13) 0.0074(13) 0.0198(14) N6 0.0355(14) 0.0370(15) 0.0326(14) 0.0022(11) -0.0003(11) 0.0116(12) N7 0.0325(13) 0.0322(14) 0.0293(13) 0.005(1) 0.004(1) 0.0105(11) N8 0.0337(13) 0.0355(14) 0.0325(13) 0.0038(11) 0.0033(11) 0.0121(11) N9 0.0336(14) 0.0379(15) 0.0357(14) 0.0026(12) 0.0007(11) 0.0149(12) N10 0.0471(17) 0.0436(17) 0.0394(16) 0.0079(13) 0.0053(13) 0.0201(14) O1 0.0426(15) 0.0516(17) 0.074(2) 0.0069(15) 0.0013(14) 0.0106(13) O2 0.0424(15) 0.0496(17) 0.092(2) 0.0075(16) 0.0162(15) 0.0104(13) O3 0.062(2) 0.111(3) 0.078(2) 0.042(2) 0.0147(18) 0.013(2) O5 0.0483(17) 0.072(2) 0.091(2) 0.0210(19) 0.0153(16) 0.0200(16) O6 0.0407(14) 0.0521(17) 0.0628(18) 0.0022(14) 0.0057(13) 0.0050(12) O7 0.0380(13) 0.0402(14) 0.0617(17) -0.0045(12) 0.0003(12) 0.0075(11) O8 0.067(3) 0.201(6) 0.168(5) 0.108(5) 0.018(3) 0.030(3) O9 0.097(4) 0.283(11) 0.167(7) 0.066(7) 0.009(4) 0.043(5) O10 0.119(8) 0.216(12) 0.213(12) 0.167(11) 0.117(9) 0.112(9) C1 0.0423(19) 0.048(2) 0.0390(18) 0.0108(16) 0.0027(15) 0.0096(16) C2 0.057(2) 0.076(3) 0.038(2) 0.012(2) 0.0102(18) 0.008(2) C3 0.057(3) 0.090(4) 0.051(2) 0.018(2) 0.022(2) 0.000(2) C4 0.043(2) 0.066(3) 0.049(2) 0.013(2) 0.0080(17) -0.0010(19) C5 0.0379(17) 0.0419(19) 0.0371(17) 0.0106(14) 0.0041(14) 0.0098(14) C6 0.0332(16) 0.0409(18) 0.0378(17) 0.0097(14) 0.0012(13) 0.0104(14) C7 0.0379(18) 0.044(2) 0.0432(19) 0.0095(16) 0.0036(15) 0.0071(15) C8 0.0380(18) 0.0393(18) 0.0409(18) 0.0053(15) -0.0018(14) 0.0084(15) C9 0.0429(18) 0.0393(19) 0.0348(17) 0.0032(14) 0.0004(14) 0.0109(15) C10 0.0354(16) 0.0352(17) 0.0344(16) 0.0055(13) 0.0010(13) 0.0136(13) C11 0.0371(16) 0.0317(16) 0.0332(16) 0.0037(13) 0.0027(13) 0.0131(13) C12 0.054(2) 0.0388(19) 0.0363(17) -0.0005(15) 0.0091(15) 0.0142(16) C13 0.062(2) 0.045(2) 0.043(2) 0.0042(16) 0.0213(18) 0.0172(18) C14 0.050(2) 0.041(2) 0.049(2) 0.0083(16) 0.0181(17) 0.0128(17) C15 0.0381(17) 0.0344(17) 0.0406(17) 0.0087(14) 0.0080(14) 0.0155(14) C16 0.0418(17) 0.0306(16) 0.0374(17) 0.0099(13) 0.0102(14) 0.0105(14) C17 0.0415(18) 0.0373(18) 0.0440(19) 0.0126(15) 0.0125(15) 0.0146(15) C18 0.0410(18) 0.0343(17) 0.0414(18) 0.0115(14) 0.0060(14) 0.0097(14) C19 0.0455(19) 0.0310(17) 0.0442(19) 0.0066(14) 0.0046(15) 0.0090(14) C20 0.0445(18) 0.0328(17) 0.0383(17) 0.0101(14) 0.0072(14) 0.0120(14) C21 0.048(2) 0.0368(18) 0.0412(18) 0.0085(15) 0.0073(15) 0.0162(15) C22 0.058(2) 0.040(2) 0.060(2) -0.0009(18) 0.0047(19) 0.0203(18) C23 0.073(3) 0.046(2) 0.070(3) -0.001(2) 0.008(2) 0.031(2) C24 0.068(3) 0.054(2) 0.066(3) 0.010(2) 0.013(2) 0.037(2) C25 0.050(2) 0.051(2) 0.048(2) 0.0082(17) 0.0061(17) 0.0241(18) C26 0.0410(19) 0.045(2) 0.049(2) 0.0037(17) 0.0013(16) 0.0076(16) C27 0.055(2) 0.061(3) 0.050(2) -0.002(2) 0.006(2) 0.000(2) C28 0.067(3) 0.077(4) 0.053(3) -0.010(2) 0.003(2) -0.000(3) C29 0.052(3) 0.063(3) 0.069(3) -0.010(2) -0.001(2) -0.007(2) C30 0.059(3) 0.046(2) 0.083(3) 0.007(2) 0.010(2) 0.005(2) C31 0.056(2) 0.048(2) 0.063(3) 0.006(2) 0.003(2) 0.0095(19) C32 0.0414(18) 0.0366(18) 0.0440(19) 0.0136(15) 0.0050(15) 0.0096(15) C33 0.042(2) 0.041(2) 0.064(2) 0.0090(18) 0.0069(18) 0.0099(16) C34 0.045(2) 0.037(2) 0.064(3) 0.0035(18) 0.0056(18) 0.0058(16) C35 0.0411(19) 0.041(2) 0.056(2) 0.0156(17) 0.0047(16) 0.0071(16) C36 0.044(2) 0.053(2) 0.081(3) 0.006(2) 0.005(2) 0.0197(19) C37 0.046(2) 0.044(2) 0.075(3) -0.001(2) -0.000(2) 0.0164(18) C38 0.045(2) 0.050(2) 0.072(3) 0.013(2) 0.006(2) 0.0132(18) C39 0.045(2) 0.050(2) 0.081(3) 0.006(2) 0.016(2) 0.0089(19) C40 0.045(3) 0.068(4) 0.186(8) 0.020(4) 0.018(4) 0.004(2) C41 0.053(3) 0.087(4) 0.167(7) 0.053(5) 0.032(4) 0.016(3) C42 0.064(3) 0.119(5) 0.073(3) 0.022(3) 0.019(3) 0.038(3) C43 0.084(3) 0.088(4) 0.087(4) 0.011(3) 0.010(3) 0.045(3) C45 0.059(3) 0.082(3) 0.103(4) -0.006(3) 0.003(3) 0.025(3) C46 0.050(3) 0.093(4) 0.063(3) 0.024(3) 0.009(2) -0.002(2) C47 0.053(3) 0.053(3) 0.091(4) 0.027(3) -0.001(2) 0.002(2) C48 0.046(2) 0.044(2) 0.048(2) 0.0056(17) 0.0058(16) 0.0099(16) C49 0.0399(19) 0.042(2) 0.062(2) -0.0005(18) 0.0043(17) 0.0082(16) C50 0.0381(18) 0.0360(18) 0.0449(19) 0.0035(15) 0.0018(15) 0.0067(14) C51 0.045(2) 0.040(2) 0.057(2) -0.0073(17) 0.0029(17) 0.0147(16) C52 0.0372(18) 0.044(2) 0.054(2) -0.0038(17) 0.0002(16) 0.0148(16) C53 0.0340(16) 0.0330(16) 0.0346(16) 0.0051(13) 0.0020(13) 0.0083(13) C54 0.0368(17) 0.0300(17) 0.049(2) 0.0027(14) 0.0003(15) 0.0094(14) C55 0.0389(18) 0.0391(19) 0.054(2) 0.0084(16) 0.0028(16) 0.0136(15) C56 0.0451(19) 0.0395(19) 0.0395(18) -0.0032(15) -0.0007(15) 0.0126(16) C57 0.058(2) 0.043(2) 0.052(2) -0.0030(17) 0.0037(18) 0.0254(18) C58 0.052(2) 0.052(2) 0.064(3) -0.0011(19) 0.0078(19) 0.0295(19) C59 0.0355(17) 0.045(2) 0.050(2) -0.0002(16) 0.0034(15) 0.0154(15) C60 0.0356(16) 0.0353(17) 0.0331(16) 0.0069(13) 0.0058(13) 0.0117(13) C61 0.0339(15) 0.0318(16) 0.0309(15) 0.0066(12) 0.0052(12) 0.0100(13) C62 0.0308(15) 0.0349(17) 0.0361(16) 0.0080(13) 0.0047(13) 0.0103(13) C63 0.0354(16) 0.0335(16) 0.0286(15) 0.0066(12) 0.0017(12) 0.0095(13) C64 0.0381(16) 0.0296(16) 0.0339(16) 0.0037(13) 0.0052(13) 0.0107(13) C65 0.0352(16) 0.0323(16) 0.0301(15) 0.0058(12) 0.0063(12) 0.0107(13) C66 0.0335(16) 0.0326(16) 0.0347(16) 0.0049(13) 0.0048(13) 0.0110(13) C67 0.0387(17) 0.0439(19) 0.0378(17) -0.0014(15) 0.0017(14) 0.0146(15) C68 0.047(2) 0.058(2) 0.044(2) -0.0014(17) 0.0107(16) 0.0251(18) C69 0.0387(18) 0.055(2) 0.0403(19) -0.0006(16) 0.0042(15) 0.0226(17) C70 0.0337(16) 0.0411(18) 0.0355(17) 0.0052(14) 0.0029(13) 0.0138(14) C71 0.0373(17) 0.0439(19) 0.0383(18) 0.0042(15) -0.0014(14) 0.0198(15) C72 0.0352(17) 0.055(2) 0.0403(18) 0.0086(16) 0.0048(14) 0.0171(16) C73 0.0354(18) 0.050(2) 0.048(2) 0.0041(17) -0.0028(15) 0.0151(16) C74 0.0403(18) 0.044(2) 0.0398(18) 0.0026(15) -0.0038(15) 0.0129(16) C75 0.0415(18) 0.0392(18) 0.0368(17) 0.0027(14) -0.0007(14) 0.0199(15) C76 0.0475(19) 0.0406(19) 0.0400(18) 0.0064(15) 0.0016(15) 0.0219(16) C77 0.065(2) 0.044(2) 0.042(2) 0.0073(16) 0.0074(18) 0.0233(19) C78 0.088(3) 0.056(3) 0.037(2) 0.0062(18) 0.011(2) 0.035(2) C79 0.077(3) 0.064(3) 0.046(2) 0.019(2) 0.020(2) 0.034(2) C80 0.058(2) 0.053(2) 0.048(2) 0.0136(18) 0.0131(18) 0.0237(19) C81 0.042(2) 0.070(3) 0.051(2) 0.012(2) -0.0006(17) 0.013(2) C82 0.050(2) 0.066(3) 0.061(3) 0.010(2) -0.006(2) 0.015(2) C83 0.059(3) 0.074(3) 0.077(3) 0.015(3) -0.011(3) 0.002(3) C84 0.050(3) 0.123(6) 0.081(4) 0.021(4) -0.000(3) -0.015(3) C85 0.068(4) 0.144(7) 0.083(4) 0.017(4) 0.027(3) 0.004(4) C86 0.057(3) 0.099(4) 0.064(3) 0.003(3) 0.015(2) 0.005(3) F51 0.0653(19) 0.079(2) 0.150(3) 0.045(2) 0.021(2) 0.0292(16) F53 0.0747(19) 0.0562(16) 0.112(3) 0.0191(16) 0.0121(17) 0.0210(14) F55 0.101(3) 0.118(3) 0.067(2) 0.0118(19) 0.0197(18) 0.003(2) F61 0.086(3) 0.178(5) 0.154(4) 0.032(4) 0.025(3) 0.051(3) F63 0.126(4) 0.258(7) 0.129(4) 0.052(5) 0.030(3) 0.092(5) F65 0.106(4) 0.146(5) 0.309(9) 0.069(6) 0.046(5) 0.030(4) C87 0.080(4) 0.140(5) 0.125(5) 0.074(4) 0.025(3) 0.038(4) C88 0.110(5) 0.141(6) 0.125(6) 0.065(5) 0.020(4) 0.054(5) C89 0.088(4) 0.161(6) 0.149(6) 0.094(5) 0.030(4) 0.030(4) C90 0.086(4) 0.161(7) 0.125(5) 0.042(5) 0.023(4) 0.048(4) C91 0.109(6) 0.142(7) 0.151(7) 0.026(6) 0.011(5) 0.036(5) C92 0.139(7) 0.162(8) 0.145(7) 0.055(6) 0.009(6) 0.058(6) C93 0.080(6) 0.109(7) 0.108(7) 0.053(6) 0.045(6) 0.035(5) C94 0.111(8) 0.102(8) 0.126(9) 0.040(8) 0.031(8) 0.004(7) C95 0.078(6) 0.143(9) 0.093(7) 0.039(7) 0.020(6) 0.055(6) F1 0.060(3) 0.071(4) 0.133(6) 0.027(4) 0.030(4) 0.023(3) F2 0.071(4) 0.065(4) 0.101(6) 0.024(4) 0.008(4) 0.010(3) F3 0.107(6) 0.094(6) 0.096(5) 0.018(4) -0.033(5) 0.030(4) F4 0.132(6) 0.075(4) 0.046(3) 0.007(3) 0.003(3) 0.043(4) F5 0.114(5) 0.075(4) 0.105(5) 0.001(4) 0.066(4) 0.028(4) F6 0.144(6) 0.093(5) 0.170(7) 0.012(5) 0.089(5) 0.074(5) F11 0.089(5) 0.064(4) 0.088(5) -0.011(3) 0.012(4) 0.032(3) F12 0.101(6) 0.070(4) 0.079(5) 0.010(4) -0.029(4) -0.006(4) F13 0.059(3) 0.057(4) 0.125(6) 0.018(4) -0.000(4) 0.018(3) F14 0.100(5) 0.105(6) 0.127(7) 0.003(6) -0.026(5) 0.048(4) F15 0.117(6) 0.159(7) 0.116(6) 0.004(6) 0.061(5) -0.008(6) F16 0.154(7) 0.113(6) 0.103(5) 0.032(5) 0.055(5) -0.002(6) F21 0.119(3) 0.101(2) 0.0630(17) 0.0164(16) 0.0264(17) 0.073(2) F22 0.143(3) 0.0669(19) 0.126(3) 0.0290(19) 0.080(3) 0.054(2) F23 0.142(6) 0.090(5) 0.071(4) 0.029(3) 0.034(4) 0.066(4) F24 0.107(5) 0.107(5) 0.074(4) 0.031(4) 0.037(4) 0.070(4) F25 0.082(4) 0.082(5) 0.079(5) -0.018(4) 0.006(4) -0.004(3) F26 0.091(5) 0.111(5) 0.105(5) 0.010(5) 0.033(4) 0.010(4) F33 0.077(4) 0.110(5) 0.101(5) 0.021(4) 0.015(3) 0.044(4) F34 0.099(5) 0.110(6) 0.066(4) -0.021(4) -0.020(4) 0.026(4) F35 0.137(6) 0.059(4) 0.064(4) -0.005(3) 0.038(4) 0.006(4) F36 0.114(5) 0.056(3) 0.110(5) 0.020(3) 0.055(4) 0.018(4) C44 0.070(6) 0.116(7) 0.113(7) -0.008(6) 0.009(6) 0.028(5) O4 0.080(6) 0.108(6) 0.103(6) -0.011(5) 0.002(5) 0.039(4) C440 0.053(4) 0.079(5) 0.059(4) 0.011(4) 0.010(4) 0.030(4) O40 0.062(4) 0.075(4) 0.051(3) 0.016(3) 0.021(3) 0.035(3) _refine_ls_extinction_coef 218.5(312) _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 . N1 . 2.117(3) yes Cu1 . N2 . 1.950(3) yes Cu1 . N3 . 2.240(3) yes Cu1 . N6 . 2.202(3) yes Cu1 . N7 . 1.973(3) yes Cu1 . N8 . 2.354(3) yes Cu2 . N4 . 2.027(3) yes Cu2 . N5 . 2.005(3) yes Cu2 . N9 . 2.035(3) yes Cu2 . N10 . 2.001(3) yes P1 . F1 . 1.604(5) yes P1 . F2 . 1.566(5) yes P1 . F3 . 1.527(6) yes P1 . F4 . 1.615(6) yes P1 . F5 . 1.595(5) yes P1 . F6 . 1.535(5) yes P1 . F11 . 1.576(5) yes P1 . F12 . 1.598(6) yes P1 . F13 . 1.631(6) yes P1 . F14 . 1.504(6) yes P1 . F15 . 1.549(6) yes P1 . F16 . 1.596(6) yes P2 . F21 . 1.579(3) yes P2 . F22 . 1.588(3) yes P2 . F23 . 1.529(5) yes P2 . F24 . 1.620(5) yes P2 . F25 . 1.509(5) yes P2 . F26 . 1.647(5) yes P2 . F33 . 1.638(5) yes P2 . F34 . 1.512(5) yes P2 . F35 . 1.592(6) yes P2 . F36 . 1.566(5) yes P3 . F51 . 1.584(3) yes P3 . F51 2_546 1.584(3) yes P3 . F53 . 1.590(3) yes P3 . F53 2_546 1.590(3) yes P3 . F55 . 1.586(4) yes P3 . F55 2_546 1.586(4) yes P4 . F61 . 1.575(5) yes P4 . F61 2_557 1.575(5) yes P4 . F63 . 1.579(6) yes P4 . F63 2_557 1.579(6) yes P4 . F65 . 1.557(6) yes P4 . F65 2_557 1.557(6) yes N1 . C1 . 1.343(5) yes N1 . C5 . 1.349(4) yes N2 . C6 . 1.347(5) yes N2 . C10 . 1.348(4) yes N3 . C11 . 1.349(4) yes N3 . C15 . 1.342(5) yes N4 . C16 . 1.342(4) yes N4 . C20 . 1.354(4) yes N5 . C21 . 1.343(5) yes N5 . C25 . 1.346(5) yes N6 . C56 . 1.334(5) yes N6 . C60 . 1.343(4) yes N7 . C61 . 1.358(4) yes N7 . C65 . 1.348(4) yes N8 . C66 . 1.344(4) yes N8 . C70 . 1.344(4) yes N9 . C71 . 1.331(5) yes N9 . C75 . 1.353(4) yes N10 . C76 . 1.347(5) yes N10 . C80 . 1.343(5) yes O1 . C35 . 1.360(5) yes O1 . C38 . 1.415(5) yes O2 . C39 . 1.408(6) yes O2 . C40 . 1.403(6) yes O3 . C41 . 1.358(8) yes O3 . C42 . 1.408(7) yes O5 . C45 . 1.425(6) yes O5 . C46 . 1.385(7) yes O6 . C47 . 1.419(5) yes O6 . C48 . 1.405(5) yes O7 . C49 . 1.424(5) yes O7 . C50 . 1.363(4) yes O8 . C87 . 1.208(6) yes O9 . C90 . 1.239(8) yes O10 . C93 . 1.212(9) yes C1 . C2 . 1.363(6) yes C1 . H11 . 0.960 no C2 . C3 . 1.387(6) yes C2 . H21 . 0.960 no C3 . C4 . 1.385(6) yes C3 . H31 . 0.960 no C4 . C5 . 1.376(6) yes C4 . H41 . 0.960 no C5 . C6 . 1.475(5) yes C6 . C7 . 1.391(5) yes C7 . C8 . 1.393(5) yes C7 . H71 . 0.960 no C8 . C9 . 1.402(6) yes C8 . C26 . 1.486(5) yes C9 . C10 . 1.388(5) yes C9 . H91 . 0.960 no C10 . C11 . 1.480(5) yes C11 . C12 . 1.390(5) yes C12 . C13 . 1.380(6) yes C12 . H121 . 0.960 no C13 . C14 . 1.391(5) yes C13 . H131 . 0.960 no C14 . C15 . 1.389(5) yes C14 . H141 . 0.960 no C15 . C16 . 1.490(5) yes C16 . C17 . 1.388(5) yes C17 . C18 . 1.406(5) yes C17 . H171 . 0.960 no C18 . C19 . 1.396(5) yes C18 . C32 . 1.473(5) yes C19 . C20 . 1.385(5) yes C19 . H191 . 0.960 no C20 . C21 . 1.486(5) yes C21 . C22 . 1.397(5) yes C22 . C23 . 1.391(6) yes C22 . H221 . 0.960 no C23 . C24 . 1.368(7) yes C23 . H231 . 0.960 no C24 . C25 . 1.383(6) yes C24 . H241 . 0.960 no C25 . H251 . 0.960 no C26 . C27 . 1.364(6) yes C26 . C31 . 1.394(7) yes C27 . C28 . 1.397(6) yes C27 . H271 . 0.960 no C28 . C29 . 1.361(8) yes C28 . H281 . 0.960 no C29 . C30 . 1.363(8) yes C29 . H291 . 0.960 no C30 . C31 . 1.402(6) yes C30 . H301 . 0.960 no C31 . H311 . 0.960 no C32 . C33 . 1.397(5) yes C32 . C37 . 1.386(6) yes C33 . C34 . 1.382(6) yes C33 . H331 . 0.960 no C34 . C35 . 1.383(6) yes C34 . H341 . 0.960 no C35 . C36 . 1.387(6) yes C36 . C37 . 1.394(6) yes C36 . H361 . 0.960 no C37 . H371 . 0.960 no C38 . C39 . 1.508(6) yes C38 . H381 . 0.960 no C38 . H382 . 0.960 no C39 . H391 . 0.960 no C39 . H392 . 0.960 no C40 . C41 . 1.425(9) yes C40 . H401 . 0.960 no C40 . H402 . 0.960 no C41 . H411 . 0.960 no C41 . H412 . 0.960 no C42 . C43 . 1.480(9) yes C42 . H421 . 0.960 no C42 . H422 . 0.960 no C43 . O4 . 1.410(8) yes C43 . O40 . 1.443(8) yes C43 . H431 . 0.960 no C43 . H432 . 0.960 no C45 . C44 . 1.423(9) yes C45 . C440 . 1.444(8) yes C45 . H451 . 0.960 no C45 . H452 . 0.960 no C46 . C47 . 1.473(8) yes C46 . H461 . 0.960 no C46 . H462 . 0.960 no C47 . H471 . 0.960 no C47 . H472 . 0.960 no C48 . C49 . 1.494(5) yes C48 . H481 . 0.960 no C48 . H482 . 0.960 no C49 . H491 . 0.960 no C49 . H492 . 0.960 no C50 . C51 . 1.391(6) yes C50 . C55 . 1.378(5) yes C51 . C52 . 1.376(5) yes C51 . H511 . 0.960 no C52 . C53 . 1.395(5) yes C52 . H521 . 0.960 no C53 . C54 . 1.389(5) yes C53 . C63 . 1.480(4) yes C54 . C55 . 1.383(5) yes C54 . H541 . 0.960 no C55 . H551 . 0.960 no C56 . C57 . 1.379(6) yes C56 . H561 . 0.960 no C57 . C58 . 1.373(6) yes C57 . H571 . 0.960 no C58 . C59 . 1.391(5) yes C58 . H581 . 0.960 no C59 . C60 . 1.381(5) yes C59 . H591 . 0.960 no C60 . C61 . 1.483(5) yes C61 . C62 . 1.384(4) yes C62 . C63 . 1.392(5) yes C62 . H621 . 0.960 no C63 . C64 . 1.399(5) yes C64 . C65 . 1.379(4) yes C64 . H641 . 0.960 no C65 . C66 . 1.490(5) yes C66 . C67 . 1.388(5) yes C67 . C68 . 1.388(5) yes C67 . H671 . 0.960 no C68 . C69 . 1.378(5) yes C68 . H681 . 0.960 no C69 . C70 . 1.393(5) yes C69 . H691 . 0.960 no C70 . C71 . 1.492(4) yes C71 . C72 . 1.395(5) yes C72 . C73 . 1.402(5) yes C72 . H721 . 0.960 no C73 . C74 . 1.381(6) yes C73 . C81 . 1.480(6) yes C74 . C75 . 1.390(5) yes C74 . H741 . 0.960 no C75 . C76 . 1.487(6) yes C76 . C77 . 1.390(5) yes C77 . C78 . 1.390(7) yes C77 . H771 . 0.960 no C78 . C79 . 1.370(7) yes C78 . H781 . 0.960 no C79 . C80 . 1.387(6) yes C79 . H791 . 0.960 no C80 . H801 . 0.960 no C81 . C82 . 1.411(7) yes C81 . C86 . 1.381(7) yes C82 . C83 . 1.384(7) yes C82 . H821 . 0.960 no C83 . C84 . 1.37(1) yes C83 . H831 . 0.960 no C84 . C85 . 1.35(1) yes C84 . H841 . 0.960 no C85 . C86 . 1.401(8) yes C85 . H851 . 0.960 no C86 . H861 . 0.960 no C87 . C88 . 1.448(7) yes C87 . C89 . 1.449(7) yes C88 . H881 . 0.960 no C88 . H882 . 0.960 no C88 . H883 . 0.960 no C89 . H891 . 0.960 no C89 . H892 . 0.960 no C89 . H893 . 0.960 no C90 . C91 . 1.443(9) yes C90 . C92 . 1.457(9) yes C91 . H911 . 0.960 no C91 . H912 . 0.960 no C91 . H913 . 0.960 no C92 . H921 . 0.960 no C92 . H922 . 0.960 no C92 . H923 . 0.960 no C93 . C94 . 1.42(1) yes C93 . C95 . 1.46(1) yes C94 . H941 . 0.960 no C94 . H942 . 0.960 no C94 . H943 . 0.960 no C95 . H951 . 0.960 no C95 . H952 . 0.960 no C95 . H953 . 0.960 no F1 . F11 . 0.775(9) yes F1 . F16 . 1.64(1) yes F2 . F12 . 0.84(1) yes F2 . F15 . 1.57(1) yes F3 . F13 . 0.79(1) yes F3 . F15 . 1.632(12) yes F4 . F14 . 0.630(12) yes F5 . F14 . 1.640(11) yes F5 . F15 . 1.145(11) yes F6 . F12 . 1.639(11) yes F6 . F16 . 0.87(1) yes F23 . F33 . 1.197(9) yes F23 . F36 . 1.122(9) yes F24 . F34 . 0.901(9) yes F24 . F35 . 1.594(9) yes F25 . F33 . 1.446(9) yes F25 . F35 . 0.841(9) yes F26 . F34 . 1.36(1) yes F26 . F36 . 1.234(9) yes C44 . O4 . 1.42(1) yes C44 . C440 . 0.934(18) yes C44 . O40 . 1.101(12) yes C44 . H441 . 0.960 no C44 . H442 . 0.960 no O4 . C440 . 1.253(13) yes O4 . O40 . 0.752(13) yes C440 . O40 . 1.439(8) yes C440 . H442 . 1.225 no C440 . H4401 . 0.960 no C440 . H4402 . 0.960 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 . Cu1 . N2 . 79.28(11) yes N1 . Cu1 . N3 . 155.6(1) yes N2 . Cu1 . N3 . 77.07(11) yes N1 . Cu1 . N6 . 103.55(11) yes N2 . Cu1 . N6 . 95.96(11) yes N3 . Cu1 . N6 . 84.9(1) yes N1 . Cu1 . N7 . 99.32(11) yes N2 . Cu1 . N7 . 173.66(11) yes N3 . Cu1 . N7 . 104.84(11) yes N6 . Cu1 . N7 . 78.3(1) yes N1 . Cu1 . N8 . 80.69(11) yes N2 . Cu1 . N8 . 110.46(11) yes N3 . Cu1 . N8 . 102.1(1) yes N6 . Cu1 . N8 . 153.5(1) yes N7 . Cu1 . N8 . 75.2(1) yes N4 . Cu2 . N5 . 81.43(12) yes N4 . Cu2 . N9 . 129.99(11) yes N5 . Cu2 . N9 . 114.14(13) yes N4 . Cu2 . N10 . 119.75(12) yes N5 . Cu2 . N10 . 137.12(13) yes N9 . Cu2 . N10 . 81.86(13) yes F1 . P1 . F2 . 175.1(4) yes F1 . P1 . F3 . 91.6(4) yes F2 . P1 . F3 . 92.5(4) yes F1 . P1 . F4 . 86.4(4) yes F2 . P1 . F4 . 89.4(4) yes F3 . P1 . F4 . 177.4(4) yes F1 . P1 . F5 . 88.0(3) yes F2 . P1 . F5 . 89.2(3) yes F3 . P1 . F5 . 91.7(4) yes F4 . P1 . F5 . 86.6(4) yes F1 . P1 . F6 . 89.3(4) yes F2 . P1 . F6 . 93.2(4) yes F3 . P1 . F6 . 93.4(4) yes F4 . P1 . F6 . 88.2(4) yes F5 . P1 . F6 . 174.3(4) yes F1 . P1 . F11 . 28.2(3) yes F2 . P1 . F11 . 151.9(4) yes F3 . P1 . F11 . 73.9(5) yes F4 . P1 . F11 . 103.7(4) yes F5 . P1 . F11 . 67.3(4) yes F1 . P1 . F12 . 150.8(4) yes F2 . P1 . F12 . 30.6(4) yes F3 . P1 . F12 . 99.0(4) yes F4 . P1 . F12 . 83.5(4) yes F5 . P1 . F12 . 118.6(4) yes F1 . P1 . F13 . 92.3(4) yes F2 . P1 . F13 . 92.6(4) yes F3 . P1 . F13 . 28.7(4) yes F4 . P1 . F13 . 152.9(4) yes F5 . P1 . F13 . 120.4(4) yes F1 . P1 . F14 . 88.3(5) yes F2 . P1 . F14 . 86.9(5) yes F3 . P1 . F14 . 155.5(5) yes F4 . P1 . F14 . 23.0(5) yes F5 . P1 . F14 . 63.8(5) yes F1 . P1 . F15 . 119.0(4) yes F2 . P1 . F15 . 60.7(4) yes F3 . P1 . F15 . 64.1(5) yes F4 . P1 . F15 . 115.6(5) yes F5 . P1 . F15 . 42.7(4) yes F1 . P1 . F16 . 61.9(4) yes F2 . P1 . F16 . 119.2(4) yes F3 . P1 . F16 . 109.0(5) yes F4 . P1 . F16 . 71.4(5) yes F5 . P1 . F16 . 142.9(4) yes F6 . P1 . F11 . 111.7(4) yes F6 . P1 . F12 . 63.1(4) yes F11 . P1 . F12 . 171.3(4) yes F6 . P1 . F13 . 64.8(4) yes F11 . P1 . F13 . 86.8(3) yes F12 . P1 . F13 . 84.6(3) yes F6 . P1 . F14 . 111.1(5) yes F11 . P1 . F14 . 95.6(4) yes F12 . P1 . F14 . 92.9(4) yes F13 . P1 . F14 . 175.8(4) yes F6 . P1 . F15 . 142.6(5) yes F11 . P1 . F15 . 91.2(4) yes F12 . P1 . F15 . 90.0(4) yes F13 . P1 . F15 . 88.6(4) yes F14 . P1 . F15 . 94.7(5) yes F6 . P1 . F16 . 32.1(4) yes F11 . P1 . F16 . 88.7(4) yes F12 . P1 . F16 . 88.9(4) yes F13 . P1 . F16 . 84.2(4) yes F14 . P1 . F16 . 92.4(4) yes F15 . P1 . F16 . 172.8(5) yes F21 . P2 . F22 . 178.3(2) yes F21 . P2 . F23 . 93.4(3) yes F22 . P2 . F23 . 88.0(3) yes F21 . P2 . F24 . 89.9(2) yes F22 . P2 . F24 . 88.6(3) yes F23 . P2 . F24 . 171.0(4) yes F21 . P2 . F25 . 93.6(3) yes F22 . P2 . F25 . 87.2(3) yes F23 . P2 . F25 . 97.8(4) yes F24 . P2 . F25 . 90.4(4) yes F21 . P2 . F26 . 89.6(3) yes F22 . P2 . F26 . 89.5(3) yes F23 . P2 . F26 . 87.5(4) yes F24 . P2 . F26 . 84.1(4) yes F25 . P2 . F26 . 173.6(4) yes F21 . P2 . F33 . 87.3(3) yes F22 . P2 . F33 . 94.4(3) yes F23 . P2 . F33 . 44.3(3) yes F24 . P2 . F33 . 144.5(4) yes F25 . P2 . F33 . 54.5(4) yes F21 . P2 . F34 . 90.9(3) yes F22 . P2 . F34 . 87.4(3) yes F23 . P2 . F34 . 138.2(5) yes F24 . P2 . F34 . 33.2(3) yes F25 . P2 . F34 . 123.4(5) yes F21 . P2 . F35 . 88.4(3) yes F22 . P2 . F35 . 91.5(3) yes F23 . P2 . F35 . 129.0(4) yes F24 . P2 . F35 . 59.5(4) yes F25 . P2 . F35 . 31.3(4) yes F21 . P2 . F36 . 89.9(3) yes F22 . P2 . F36 . 90.5(3) yes F23 . P2 . F36 . 42.5(4) yes F24 . P2 . F36 . 129.2(4) yes F25 . P2 . F36 . 140.3(4) yes F26 . P2 . F33 . 131.3(4) yes F26 . P2 . F34 . 50.9(4) yes F33 . P2 . F34 . 177.2(4) yes F26 . P2 . F35 . 143.5(4) yes F33 . P2 . F35 . 85.0(3) yes F34 . P2 . F35 . 92.7(4) yes F26 . P2 . F36 . 45.1(4) yes F33 . P2 . F36 . 86.2(4) yes F34 . P2 . F36 . 96.0(4) yes F35 . P2 . F36 . 171.2(4) yes F51 . P3 . F51 2_546 179.993 yes F51 . P3 . F53 . 88.87(17) yes F51 2_546 P3 . F53 . 91.13(17) yes F51 . P3 . F53 2_546 91.13(17) yes F51 2_546 P3 . F53 2_546 88.87(17) yes F53 . P3 . F53 2_546 179.993 yes F51 . P3 . F55 . 90.0(2) yes F51 2_546 P3 . F55 . 90.0(2) yes F53 . P3 . F55 . 90.0(2) yes F53 2_546 P3 . F55 . 90.0(2) yes F51 . P3 . F55 2_546 90.0(2) yes F51 2_546 P3 . F55 2_546 90.0(2) yes F53 . P3 . F55 2_546 90.0(2) yes F53 2_546 P3 . F55 2_546 90.0(2) yes F55 . P3 . F55 2_546 179.993 yes F61 . P4 . F61 2_557 179.993 yes F61 . P4 . F63 . 90.0(3) yes F61 2_557 P4 . F63 . 90.0(3) yes F61 . P4 . F63 2_557 90.0(3) yes F61 2_557 P4 . F63 2_557 90.0(3) yes F63 . P4 . F63 2_557 179.993 yes F61 . P4 . F65 . 91.8(3) yes F61 2_557 P4 . F65 . 88.2(3) yes F63 . P4 . F65 . 88.8(4) yes F63 2_557 P4 . F65 . 91.2(4) yes F61 . P4 . F65 2_557 88.2(3) yes F61 2_557 P4 . F65 2_557 91.8(3) yes F63 . P4 . F65 2_557 91.2(4) yes F63 2_557 P4 . F65 2_557 88.8(4) yes F65 . P4 . F65 2_557 179.993 yes Cu1 . N1 . C1 . 127.9(2) yes Cu1 . N1 . C5 . 112.6(2) yes C1 . N1 . C5 . 118.8(3) yes Cu1 . N2 . C6 . 118.6(2) yes Cu1 . N2 . C10 . 120.5(2) yes C6 . N2 . C10 . 120.5(3) yes Cu1 . N3 . C11 . 108.9(2) yes Cu1 . N3 . C15 . 129.0(2) yes C11 . N3 . C15 . 118.5(3) yes Cu2 . N4 . C16 . 127.7(2) yes Cu2 . N4 . C20 . 113.6(2) yes C16 . N4 . C20 . 118.2(3) yes Cu2 . N5 . C21 . 114.5(2) yes Cu2 . N5 . C25 . 126.8(3) yes C21 . N5 . C25 . 118.4(3) yes Cu1 . N6 . C56 . 128.9(2) yes Cu1 . N6 . C60 . 111.4(2) yes C56 . N6 . C60 . 119.0(3) yes Cu1 . N7 . C61 . 118.6(2) yes Cu1 . N7 . C65 . 122.7(2) yes C61 . N7 . C65 . 118.7(3) yes Cu1 . N8 . C66 . 108.2(2) yes Cu1 . N8 . C70 . 127.4(2) yes C66 . N8 . C70 . 118.7(3) yes Cu2 . N9 . C71 . 127.6(2) yes Cu2 . N9 . C75 . 112.9(3) yes C71 . N9 . C75 . 118.4(3) yes Cu2 . N10 . C76 . 113.9(3) yes Cu2 . N10 . C80 . 127.1(3) yes C76 . N10 . C80 . 118.6(3) yes C35 . O1 . C38 . 119.2(3) yes C39 . O2 . C40 . 110.3(4) yes C41 . O3 . C42 . 115.7(5) yes C45 . O5 . C46 . 115.3(5) yes C47 . O6 . C48 . 111.0(4) yes C49 . O7 . C50 . 118.6(3) yes N1 . C1 . C2 . 122.2(3) yes N1 . C1 . H11 . 118.880 no C2 . C1 . H11 . 118.885 no C1 . C2 . C3 . 119.1(4) yes C1 . C2 . H21 . 120.466 no C3 . C2 . H21 . 120.464 no C2 . C3 . C4 . 119.2(4) yes C2 . C3 . H31 . 120.379 no C4 . C3 . H31 . 120.374 no C3 . C4 . C5 . 118.5(4) yes C3 . C4 . H41 . 120.730 no C5 . C4 . H41 . 120.728 no N1 . C5 . C4 . 122.0(3) yes N1 . C5 . C6 . 114.6(3) yes C4 . C5 . C6 . 123.4(3) yes N2 . C6 . C5 . 114.2(3) yes N2 . C6 . C7 . 120.8(3) yes C5 . C6 . C7 . 124.9(3) yes C6 . C7 . C8 . 120.1(3) yes C6 . C7 . H71 . 119.976 no C8 . C7 . H71 . 119.974 no C7 . C8 . C9 . 117.9(3) yes C7 . C8 . C26 . 120.4(4) yes C9 . C8 . C26 . 121.7(3) yes C8 . C9 . C10 . 119.8(3) yes C8 . C9 . H91 . 120.088 no C10 . C9 . H91 . 120.088 no N2 . C10 . C9 . 121.0(3) yes N2 . C10 . C11 . 114.2(3) yes C9 . C10 . C11 . 124.8(3) yes N3 . C11 . C10 . 115.2(3) yes N3 . C11 . C12 . 122.3(3) yes C10 . C11 . C12 . 122.4(3) yes C11 . C12 . C13 . 118.8(3) yes C11 . C12 . H121 . 120.586 no C13 . C12 . H121 . 120.585 no C12 . C13 . C14 . 119.2(3) yes C12 . C13 . H131 . 120.403 no C14 . C13 . H131 . 120.403 no C13 . C14 . C15 . 118.8(4) yes C13 . C14 . H141 . 120.616 no C15 . C14 . H141 . 120.617 no N3 . C15 . C14 . 122.3(3) yes N3 . C15 . C16 . 117.5(3) yes C14 . C15 . C16 . 120.1(3) yes N4 . C16 . C15 . 115.0(3) yes N4 . C16 . C17 . 122.6(3) yes C15 . C16 . C17 . 122.3(3) yes C16 . C17 . C18 . 120.1(3) yes C16 . C17 . H171 . 119.940 no C18 . C17 . H171 . 119.939 no C17 . C18 . C19 . 116.2(3) yes C17 . C18 . C32 . 122.4(3) yes C19 . C18 . C32 . 121.4(3) yes C18 . C19 . C20 . 121.0(3) yes C18 . C19 . H191 . 119.522 no C20 . C19 . H191 . 119.525 no N4 . C20 . C19 . 121.9(3) yes N4 . C20 . C21 . 114.7(3) yes C19 . C20 . C21 . 123.3(3) yes N5 . C21 . C20 . 115.3(3) yes N5 . C21 . C22 . 121.8(4) yes C20 . C21 . C22 . 123.0(3) yes C21 . C22 . C23 . 118.8(4) yes C21 . C22 . H221 . 120.604 no C23 . C22 . H221 . 120.604 no C22 . C23 . C24 . 119.3(4) yes C22 . C23 . H231 . 120.339 no C24 . C23 . H231 . 120.339 no C23 . C24 . C25 . 118.9(4) yes C23 . C24 . H241 . 120.559 no C25 . C24 . H241 . 120.559 no N5 . C25 . C24 . 122.8(4) yes N5 . C25 . H251 . 118.604 no C24 . C25 . H251 . 118.605 no C8 . C26 . C27 . 121.4(4) yes C8 . C26 . C31 . 120.4(4) yes C27 . C26 . C31 . 118.2(4) yes C26 . C27 . C28 . 120.9(5) yes C26 . C27 . H271 . 119.551 no C28 . C27 . H271 . 119.551 no C27 . C28 . C29 . 120.5(5) yes C27 . C28 . H281 . 119.751 no C29 . C28 . H281 . 119.748 no C28 . C29 . C30 . 119.8(4) yes C28 . C29 . H291 . 120.092 no C30 . C29 . H291 . 120.086 no C29 . C30 . C31 . 120.0(5) yes C29 . C30 . H301 . 120.001 no C31 . C30 . H301 . 119.997 no C26 . C31 . C30 . 120.4(5) yes C26 . C31 . H311 . 119.809 no C30 . C31 . H311 . 119.808 no C18 . C32 . C33 . 120.6(3) yes C18 . C32 . C37 . 121.9(3) yes C33 . C32 . C37 . 117.4(3) yes C32 . C33 . C34 . 121.3(4) yes C32 . C33 . H331 . 119.354 no C34 . C33 . H331 . 119.355 no C33 . C34 . C35 . 120.3(4) yes C33 . C34 . H341 . 119.872 no C35 . C34 . H341 . 119.869 no O1 . C35 . C34 . 115.8(4) yes O1 . C35 . C36 . 124.3(4) yes C34 . C35 . C36 . 119.9(4) yes C35 . C36 . C37 . 119.1(4) yes C35 . C36 . H361 . 120.470 no C37 . C36 . H361 . 120.472 no C32 . C37 . C36 . 122.1(4) yes C32 . C37 . H371 . 118.968 no C36 . C37 . H371 . 118.966 no O1 . C38 . C39 . 104.1(4) yes O1 . C38 . H381 . 110.789 no C39 . C38 . H381 . 110.791 no O1 . C38 . H382 . 110.786 no C39 . C38 . H382 . 110.792 no H381 . C38 . H382 . 109.467 no O2 . C39 . C38 . 108.5(4) yes O2 . C39 . H391 . 109.705 no C38 . C39 . H391 . 109.710 no O2 . C39 . H392 . 109.702 no C38 . C39 . H392 . 109.706 no H391 . C39 . H392 . 109.465 no O2 . C40 . C41 . 115.1(5) yes O2 . C40 . H401 . 108.041 no C41 . C40 . H401 . 108.040 no O2 . C40 . H402 . 108.036 no C41 . C40 . H402 . 108.036 no H401 . C40 . H402 . 109.473 no O3 . C41 . C40 . 118.1(6) yes O3 . C41 . H411 . 107.286 no C40 . C41 . H411 . 107.290 no O3 . C41 . H412 . 107.281 no C40 . C41 . H412 . 107.285 no H411 . C41 . H412 . 109.466 no O3 . C42 . C43 . 112.3(5) yes O3 . C42 . H421 . 108.771 no C43 . C42 . H421 . 108.775 no O3 . C42 . H422 . 108.775 no C43 . C42 . H422 . 108.774 no H421 . C42 . H422 . 109.460 no C42 . C43 . O4 . 123.8(8) yes C42 . C43 . O40 . 101.1(6) yes O4 . C43 . O40 . 30.5(5) yes C42 . C43 . H431 . 105.787 no O4 . C43 . H431 . 105.784 no O40 . C43 . H431 . 95.944 no C42 . C43 . H432 . 105.793 no O4 . C43 . H432 . 105.791 no O40 . C43 . H432 . 135.652 no H431 . C43 . H432 . 109.471 no O5 . C45 . C44 . 116.4(7) yes O5 . C45 . C440 . 111.8(6) yes C44 . C45 . C440 . 38.0(7) yes O5 . C45 . H451 . 107.716 no C44 . C45 . H451 . 107.715 no C440 . C45 . H451 . 136.896 no O5 . C45 . H452 . 107.722 no C44 . C45 . H452 . 107.716 no C440 . C45 . H452 . 74.078 no H451 . C45 . H452 . 109.469 no O5 . C46 . C47 . 110.7(4) yes O5 . C46 . H461 . 109.162 no C47 . C46 . H461 . 109.164 no O5 . C46 . H462 . 109.160 no C47 . C46 . H462 . 109.163 no H461 . C46 . H462 . 109.466 no O6 . C47 . C46 . 111.3(5) yes O6 . C47 . H471 . 109.011 no C46 . C47 . H471 . 109.013 no O6 . C47 . H472 . 109.012 no C46 . C47 . H472 . 109.013 no H471 . C47 . H472 . 109.468 no O6 . C48 . C49 . 108.6(3) yes O6 . C48 . H481 . 109.683 no C49 . C48 . H481 . 109.681 no O6 . C48 . H482 . 109.681 no C49 . C48 . H482 . 109.681 no H481 . C48 . H482 . 109.466 no O7 . C49 . C48 . 105.8(3) yes O7 . C49 . H491 . 110.383 no C48 . C49 . H491 . 110.381 no O7 . C49 . H492 . 110.380 no C48 . C49 . H492 . 110.379 no H491 . C49 . H492 . 109.466 no O7 . C50 . C51 . 115.2(3) yes O7 . C50 . C55 . 125.3(3) yes C51 . C50 . C55 . 119.4(3) yes C50 . C51 . C52 . 120.1(3) yes C50 . C51 . H511 . 119.964 no C52 . C51 . H511 . 119.964 no C51 . C52 . C53 . 121.3(3) yes C51 . C52 . H521 . 119.326 no C53 . C52 . H521 . 119.326 no C52 . C53 . C54 . 117.4(3) yes C52 . C53 . C63 . 121.4(3) yes C54 . C53 . C63 . 121.1(3) yes C53 . C54 . C55 . 121.7(3) yes C53 . C54 . H541 . 119.142 no C55 . C54 . H541 . 119.141 no C50 . C55 . C54 . 119.8(3) yes C50 . C55 . H551 . 120.081 no C54 . C55 . H551 . 120.081 no N6 . C56 . C57 . 122.3(3) yes N6 . C56 . H561 . 118.838 no C57 . C56 . H561 . 118.838 no C56 . C57 . C58 . 118.8(3) yes C56 . C57 . H571 . 120.587 no C58 . C57 . H571 . 120.584 no C57 . C58 . C59 . 119.4(4) yes C57 . C58 . H581 . 120.280 no C59 . C58 . H581 . 120.278 no C58 . C59 . C60 . 118.4(3) yes C58 . C59 . H591 . 120.810 no C60 . C59 . H591 . 120.812 no N6 . C60 . C59 . 122.0(3) yes N6 . C60 . C61 . 115.1(3) yes C59 . C60 . C61 . 122.9(3) yes N7 . C61 . C60 . 115.5(3) yes N7 . C61 . C62 . 121.2(3) yes C60 . C61 . C62 . 123.3(3) yes C61 . C62 . C63 . 121.1(3) yes C61 . C62 . H621 . 119.470 no C63 . C62 . H621 . 119.470 no C53 . C63 . C62 . 121.6(3) yes C53 . C63 . C64 . 122.0(3) yes C62 . C63 . C64 . 116.4(3) yes C63 . C64 . C65 . 120.7(3) yes C63 . C64 . H641 . 119.665 no C65 . C64 . H641 . 119.667 no N7 . C65 . C64 . 121.9(3) yes N7 . C65 . C66 . 114.8(3) yes C64 . C65 . C66 . 123.3(3) yes N8 . C66 . C65 . 115.5(3) yes N8 . C66 . C67 . 121.9(3) yes C65 . C66 . C67 . 122.5(3) yes C66 . C67 . C68 . 119.3(3) yes C66 . C67 . H671 . 120.357 no C68 . C67 . H671 . 120.359 no C67 . C68 . C69 . 118.9(3) yes C67 . C68 . H681 . 120.533 no C69 . C68 . H681 . 120.529 no C68 . C69 . C70 . 118.9(3) yes C68 . C69 . H691 . 120.573 no C70 . C69 . H691 . 120.572 no N8 . C70 . C69 . 122.3(3) yes N8 . C70 . C71 . 115.3(3) yes C69 . C70 . C71 . 122.3(3) yes N9 . C71 . C70 . 114.9(3) yes N9 . C71 . C72 . 123.4(3) yes C70 . C71 . C72 . 121.7(3) yes C71 . C72 . C73 . 118.2(4) yes C71 . C72 . H721 . 120.906 no C73 . C72 . H721 . 120.904 no C72 . C73 . C74 . 118.2(4) yes C72 . C73 . C81 . 121.9(4) yes C74 . C73 . C81 . 119.9(3) yes C73 . C74 . C75 . 120.2(3) yes C73 . C74 . H741 . 119.903 no C75 . C74 . H741 . 119.902 no N9 . C75 . C74 . 121.6(4) yes N9 . C75 . C76 . 114.6(3) yes C74 . C75 . C76 . 123.8(3) yes N10 . C76 . C75 . 115.6(3) yes N10 . C76 . C77 . 122.0(4) yes C75 . C76 . C77 . 122.4(4) yes C76 . C77 . C78 . 118.4(4) yes C76 . C77 . H771 . 120.811 no C78 . C77 . H771 . 120.813 no C77 . C78 . C79 . 119.9(4) yes C77 . C78 . H781 . 120.066 no C79 . C78 . H781 . 120.064 no C78 . C79 . C80 . 118.6(4) yes C78 . C79 . H791 . 120.686 no C80 . C79 . H791 . 120.683 no N10 . C80 . C79 . 122.5(4) yes N10 . C80 . H801 . 118.762 no C79 . C80 . H801 . 118.766 no C73 . C81 . C82 . 119.7(4) yes C73 . C81 . C86 . 121.9(4) yes C82 . C81 . C86 . 118.4(4) yes C81 . C82 . C83 . 120.9(5) yes C81 . C82 . H821 . 119.544 no C83 . C82 . H821 . 119.545 no C82 . C83 . C84 . 119.6(6) yes C82 . C83 . H831 . 120.221 no C84 . C83 . H831 . 120.226 no C83 . C84 . C85 . 120.0(5) yes C83 . C84 . H841 . 119.995 no C85 . C84 . H841 . 119.982 no C84 . C85 . C86 . 122.0(6) yes C84 . C85 . H851 . 119.002 no C86 . C85 . H851 . 119.009 no C81 . C86 . C85 . 118.9(6) yes C81 . C86 . H861 . 120.529 no C85 . C86 . H861 . 120.522 no O8 . C87 . C88 . 122.0(6) yes O8 . C87 . C89 . 120.2(6) yes C88 . C87 . C89 . 117.8(6) yes C87 . C88 . H881 . 109.461 no C87 . C88 . H882 . 109.466 no H881 . C88 . H882 . 109.476 no C87 . C88 . H883 . 109.466 no H881 . C88 . H883 . 109.474 no H882 . C88 . H883 . 109.484 no C87 . C89 . H891 . 109.472 no C87 . C89 . H892 . 109.458 no H891 . C89 . H892 . 109.466 no C87 . C89 . H893 . 109.475 no H891 . C89 . H893 . 109.486 no H892 . C89 . H893 . 109.469 no O9 . C90 . C91 . 116.8(8) yes O9 . C90 . C92 . 122.9(9) yes C91 . C90 . C92 . 119.8(7) yes C90 . C91 . H911 . 109.463 no C90 . C91 . H912 . 109.472 no H911 . C91 . H912 . 109.473 no C90 . C91 . H913 . 109.468 no H911 . C91 . H913 . 109.469 no H912 . C91 . H913 . 109.482 no C90 . C92 . H921 . 109.461 no C90 . C92 . H922 . 109.467 no H921 . C92 . H922 . 109.489 no C90 . C92 . H923 . 109.454 no H921 . C92 . H923 . 109.471 no H922 . C92 . H923 . 109.486 no O10 . C93 . C94 . 107.7(10) yes O10 . C93 . C95 . 129.6(11) yes C94 . C93 . C95 . 119.4(9) yes C93 . C94 . H941 . 109.471 no C93 . C94 . H942 . 109.467 no H941 . C94 . H942 . 109.476 no C93 . C94 . H943 . 109.466 no H941 . C94 . H943 . 109.476 no H942 . C94 . H943 . 109.471 no C93 . C95 . H951 . 109.462 no C93 . C95 . H952 . 109.475 no H951 . C95 . H952 . 109.476 no C93 . C95 . H953 . 109.466 no H951 . C95 . H953 . 109.466 no H952 . C95 . H953 . 109.482 no P1 . F1 . F11 . 73.9(6) yes P1 . F1 . F16 . 58.8(3) yes F11 . F1 . F16 . 129.3(9) yes P1 . F2 . F12 . 76.8(6) yes P1 . F2 . F15 . 59.1(3) yes F12 . F2 . F15 . 132.6(8) yes P1 . F3 . F13 . 83.1(7) yes P1 . F3 . F15 . 58.6(4) yes F13 . F3 . F15 . 130.0(9) yes P1 . F4 . F14 . 68.6(8) yes P1 . F5 . F14 . 55.4(3) yes P1 . F5 . F15 . 66.5(4) yes F14 . F5 . F15 . 106.2(6) yes P1 . F6 . F12 . 60.3(3) yes P1 . F6 . F16 . 77.8(6) yes F12 . F6 . F16 . 123.3(10) yes P1 . F11 . F1 . 78.0(6) yes P1 . F12 . F2 . 72.6(6) yes P1 . F12 . F6 . 56.6(3) yes F2 . F12 . F6 . 128.1(7) yes P1 . F13 . F3 . 68.3(6) yes P1 . F14 . F4 . 88.4(10) yes P1 . F14 . F5 . 60.8(3) yes F4 . F14 . F5 . 148.6(12) yes P1 . F15 . F2 . 60.2(3) yes P1 . F15 . F3 . 57.3(3) yes F2 . F15 . F3 . 88.3(5) yes P1 . F15 . F5 . 70.8(4) yes F2 . F15 . F5 . 108.4(7) yes F3 . F15 . F5 . 106.3(6) yes P1 . F16 . F1 . 59.3(3) yes P1 . F16 . F6 . 70.1(5) yes F1 . F16 . F6 . 119.6(8) yes P2 . F23 . F33 . 72.7(4) yes P2 . F23 . F36 . 70.5(4) yes F33 . F23 . F36 . 141.6(6) yes P2 . F24 . F34 . 66.8(5) yes P2 . F24 . F35 . 59.4(3) yes F34 . F24 . F35 . 126.2(6) yes P2 . F25 . F33 . 67.3(3) yes P2 . F25 . F35 . 79.8(6) yes F33 . F25 . F35 . 144.0(8) yes P2 . F26 . F34 . 59.4(3) yes P2 . F26 . F36 . 64.0(3) yes F34 . F26 . F36 . 123.4(5) yes P2 . F33 . F23 . 63.1(3) yes P2 . F33 . F25 . 58.2(3) yes F23 . F33 . F25 . 119.8(5) yes P2 . F34 . F24 . 80.0(5) yes P2 . F34 . F26 . 69.7(4) yes F24 . F34 . F26 . 149.5(7) yes P2 . F35 . F24 . 61.1(3) yes P2 . F35 . F25 . 68.9(5) yes F24 . F35 . F25 . 129.0(7) yes P2 . F36 . F23 . 67.0(4) yes P2 . F36 . F26 . 70.9(4) yes F23 . F36 . F26 . 137.7(6) yes C45 . C44 . O4 . 110.3(9) yes C45 . C44 . C440 . 72.2(9) yes O4 . C44 . C440 . 60.0(9) yes C45 . C44 . O40 . 135.1(11) yes O4 . C44 . O40 . 31.5(6) yes C440 . C44 . O40 . 89.7(12) yes C45 . C44 . H441 . 109.253 no O4 . C44 . H441 . 109.252 no C440 . C44 . H441 . 167.908 no O40 . C44 . H441 . 81.014 no C45 . C44 . H442 . 109.263 no O4 . C44 . H442 . 109.264 no C440 . C44 . H442 . 80.616 no O40 . C44 . H442 . 107.566 no H441 . C44 . H442 . 109.466 no C43 . O4 . C44 . 116.5(9) yes C43 . O4 . C440 . 127.0(9) yes C44 . O4 . C440 . 40.2(8) yes C43 . O4 . O40 . 77.2(9) yes C44 . O4 . O40 . 49.8(9) yes C440 . O4 . O40 . 88.0(11) yes C45 . C440 . C44 . 69.8(8) yes C45 . C440 . O4 . 120.0(9) yes C44 . C440 . O4 . 79.8(10) yes C45 . C440 . O40 . 108.3(7) yes C44 . C440 . O40 . 49.9(8) yes O4 . C440 . O40 . 31.5(6) yes C45 . C440 . H442 . 94.259 no C44 . C440 . H442 . 50.629 no O4 . C440 . H442 . 104.757 no O40 . C440 . H442 . 76.863 no C45 . C440 . H4401 . 109.766 no C44 . C440 . H4401 . 94.398 no O4 . C440 . H4401 . 123.412 no O40 . C440 . H4401 . 109.768 no H442 . C440 . H4401 . 43.955 no C45 . C440 . H4402 . 109.777 no C44 . C440 . H4402 . 153.925 no O4 . C440 . H4402 . 78.304 no O40 . C440 . H4402 . 109.779 no H442 . C440 . H4402 . 150.510 no H4401 . C440 . H4402 . 109.475 no C43 . O40 . C44 . 142.3(12) yes C43 . O40 . O4 . 72.3(9) yes C44 . O40 . O4 . 98.8(11) yes C43 . O40 . C440 . 111.6(6) yes C44 . O40 . C440 . 40.4(9) yes O4 . O40 . C440 . 60.5(10) yes C44 . H442 . C440 . 48.755 no data_iah_78_173k _database_code_depnum_ccdc_archive 'CCDC 259911' _audit_creation_date 03-02-07 _audit_creation_method CRYSTALS_ver_12-03-99 # 7011342 iah078_173k # Check this file using the IUCr facility at: # http://www/iucr.ac.uk/iucr-top/journals/acta/c/services/checkcif.html #**************************************************************************** #========================================================================== _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point 'not measured' # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; #============================================================= _cell_length_a 11.7086(11) _cell_angle_alpha 92.837(7) _cell_length_b 17.378(3) _cell_angle_beta 92.355(6) _cell_length_c 19.3791(9) _cell_angle_gamma 98.490(12) _cell_volume 3890.5 _symmetry_cell_setting 'Triclinic ' _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'Cu ' 0.2630 1.2660 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910 International_Tables_Vol_IV_Table_2.2B 'F ' 0.0140 0.0100 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B 'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C80.50 H63 Cu2 F18 N10 O5.50 P3 ' _chemical_formula_moiety ' C80.50 H63 Cu2 F18 N10 O5.50 P3 ' _chemical_compound_source ; ? ; _chemical_formula_weight 1820.43 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 173 _cell_formula_units_Z 2 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' dark_red ' _exptl_crystal_size_min 0.08 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_max 0.22 _exptl_crystal_density_diffrn 1.554 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 1852.541 _exptl_absorpt_coefficient_mu 0.712 # Sheldrick geometric definitions 0.94 0.94 _diffrn_measurement_device_type ; Enraf Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; EvalCCD A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998 ; _computing_cell_refinement ; EvalCCD A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998 ; _computing_structure_solution ; SIR92 (Altomare et al, 1994) ; _diffrn_measurement_method '\f & \w scans' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.94 _exptl_absorpt_correction_T_max 0.94 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 173 _diffrn_reflns_number 85712 _reflns_number_total 28493 _diffrn_reflns_av_R_equivalents 0.21 # Number of reflections with Friedels Law is 85712 # Number of reflections without Friedels Law is 28493 # Theoretical number of reflections is about 15286 _diffrn_measured_fraction_theta_max 1.000 _reflns_number_gt 15370 _diffrn_reflns_theta_min 5.79 _diffrn_reflns_theta_max 25.99 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _reflns_limit_h_min -14 _reflns_limit_h_max 14 _reflns_limit_k_min -21 _reflns_limit_k_max 21 _reflns_limit_l_min -23 _reflns_limit_l_max 23 _refine_diff_density_min -1.64 _refine_diff_density_max 1.65 _reflns_threshold_expression >3.00\s(I) _refine_ls_number_reflns 15370 _refine_ls_number_parameters 1288 _refine_ls_R_factor_gt 0.0618 _refine_ls_wR_factor_ref 0.0674 _refine_ls_goodness_of_fit_ref 1.1440 _refine_ls_shift/su_max 0.020913 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 14.6 -21.6 16.8 -7.35 2.93 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 ## -------------------REFERENCES ----------------------## ## Insert your own references - in alphabetic order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435 COLLECT Software, Nonius BV 1997-2001) EvalCCD A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998 Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper R.I. (2001) CRYSTALS Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type CU1 CU -0.00650(4) 0.34185(3) 0.86981(3) 0.0376 1.0000 Uani CU2 CU 0.07523(4) 0.42279(3) 0.68885(2) 0.0315 1.0000 Uani N1 N 0.2347(3) 0.49342(19) 0.66010(16) 0.0372 1.0000 Uani N2 N 0.0452(3) 0.52901(17) 0.71188(15) 0.0308 1.0000 Uani N3 N -0.1087(3) 0.40519(18) 0.73578(15) 0.0332 1.0000 Uani N4 N -0.0555(3) 0.26359(17) 0.78840(16) 0.0338 1.0000 Uani N5 N 0.0969(3) 0.2645(2) 0.89160(17) 0.0401 1.0000 Uani N6 N -0.0216(3) 0.3949(2) 0.59472(17) 0.0399 1.0000 Uani N7 N 0.1135(3) 0.32086(18) 0.66418(15) 0.0317 1.0000 Uani N8 N 0.1851(2) 0.39834(17) 0.78040(15) 0.0296 1.0000 Uani N9 N 0.0440(3) 0.45779(18) 0.87838(15) 0.0325 1.0000 Uani N10 N -0.1471(3) 0.3745(2) 0.91212(17) 0.0412 1.0000 Uani P1 P -0.23943(12) 0.64901(9) 0.56793(7) 0.0658 1.0000 Uani P2 P -0.53040(14) 0.87754(12) 1.1837(1) 0.0855 1.0000 Uani P3 P -0.41145(11) 0.64693(8) 0.87648(7) 0.0568 1.0000 Uani C1 C 0.3307(4) 0.4707(3) 0.6356(2) 0.0460 1.0000 Uani C2 C 0.4317(4) 0.5201(3) 0.6342(3) 0.0592 1.0000 Uani C3 C 0.4383(4) 0.5942(3) 0.6581(3) 0.0692 1.0000 Uani C4 C 0.3405(4) 0.6206(3) 0.6824(3) 0.0552 1.0000 Uani C5 C 0.2398(3) 0.5682(2) 0.6822(2) 0.0372 1.0000 Uani C6 C 0.1297(3) 0.5889(2) 0.70670(19) 0.0353 1.0000 Uani C7 C 0.1137(4) 0.6653(2) 0.7231(2) 0.0400 1.0000 Uani C8 C 0.0076(4) 0.6802(2) 0.7475(2) 0.0401 1.0000 Uani C9 C -0.0765(3) 0.6162(2) 0.7530(2) 0.0378 1.0000 Uani C10 C -0.0571(3) 0.5427(2) 0.73416(18) 0.0344 1.0000 Uani C11 C -0.1470(3) 0.4734(2) 0.73743(18) 0.0336 1.0000 Uani C12 C -0.2630(3) 0.4803(3) 0.7398(2) 0.0459 1.0000 Uani C13 C -0.3420(3) 0.4116(3) 0.7390(3) 0.0527 1.0000 Uani C14 C -0.3045(3) 0.3421(3) 0.7380(2) 0.0468 1.0000 Uani C15 C -0.1862(3) 0.3399(2) 0.7369(2) 0.0377 1.0000 Uani C16 C -0.1419(3) 0.2650(2) 0.7401(2) 0.0391 1.0000 Uani C17 C -0.1856(4) 0.2004(3) 0.6978(2) 0.0459 1.0000 Uani C18 C -0.1415(4) 0.1310(3) 0.7040(2) 0.0497 1.0000 Uani C19 C -0.0539(4) 0.1312(2) 0.7536(2) 0.0456 1.0000 Uani C20 C -0.0145(3) 0.1970(2) 0.7947(2) 0.0392 1.0000 Uani C21 C 0.0785(3) 0.2003(2) 0.8491(2) 0.0393 1.0000 Uani C22 C 0.1464(4) 0.1407(3) 0.8568(3) 0.0584 1.0000 Uani C23 C 0.2325(5) 0.1489(3) 0.9077(3) 0.0671 1.0000 Uani C24 C 0.2516(4) 0.2148(3) 0.9503(3) 0.0606 1.0000 Uani C25 C 0.1805(4) 0.2699(3) 0.9405(2) 0.0477 1.0000 Uani C26 C -0.0120(4) 0.7599(2) 0.7680(2) 0.0476 1.0000 Uani C27 C 0.0786(6) 0.8217(3) 0.7755(3) 0.0782 1.0000 Uani C28 C 0.0597(7) 0.8947(3) 0.7990(4) 0.0874 1.0000 Uani C29 C -0.0544(6) 0.9061(3) 0.8156(3) 0.0794 1.0000 Uani O1 O -0.0551(4) 0.98159(19) 0.8407(2) 0.1033 1.0000 Uani C30 C -0.1762(8) 0.9916(4) 0.8579(6) 0.1440 1.0000 Uani C31 C -0.1379(6) 0.8471(3) 0.8089(4) 0.0859 1.0000 Uani C32 C -0.1187(5) 0.7754(3) 0.7849(3) 0.0740 1.0000 Uani C33 C -0.1863(4) 0.0596(3) 0.6604(3) 0.0615 1.0000 Uani O50 O 0.5470(5) 0.6903(5) 0.3625(3) 0.1530 1.0000 Uani C101 C -0.0854(4) 0.4398(3) 0.5603(2) 0.0518 1.0000 Uani C102 C -0.1488(5) 0.4129(3) 0.5001(3) 0.0625 1.0000 Uani C103 C -0.1454(5) 0.3379(3) 0.4746(3) 0.0653 1.0000 Uani C104 C -0.0811(4) 0.2914(3) 0.5097(2) 0.0515 1.0000 Uani C105 C -0.0181(3) 0.3224(3) 0.5692(2) 0.0400 1.0000 Uani C106 C 0.0593(3) 0.2791(2) 0.60883(19) 0.0369 1.0000 Uani C107 C 0.0784(4) 0.2043(3) 0.5928(2) 0.0430 1.0000 Uani C108 C 0.1556(3) 0.1706(2) 0.6331(2) 0.0433 1.0000 Uani C109 C 0.2172(3) 0.2171(2) 0.6870(2) 0.0380 1.0000 Uani C110 C 0.1926(3) 0.2906(2) 0.70184(18) 0.0318 1.0000 Uani C111 C 0.2468(3) 0.3426(2) 0.76086(18) 0.0316 1.0000 Uani C112 C 0.3520(3) 0.3347(2) 0.7919(2) 0.0409 1.0000 Uani C113 C 0.3978(3) 0.3895(3) 0.8435(2) 0.0475 1.0000 Uani C114 C 0.3352(4) 0.4466(3) 0.8654(2) 0.0458 1.0000 Uani C115 C 0.2272(3) 0.4471(2) 0.83432(19) 0.0329 1.0000 Uani C116 C 0.1467(3) 0.4977(2) 0.86413(18) 0.0339 1.0000 Uani C117 C 0.1782(3) 0.5763(2) 0.8776(2) 0.0373 1.0000 Uani C118 C 0.0994(4) 0.6195(2) 0.90763(19) 0.0409 1.0000 Uani C119 C -0.0076(4) 0.5777(2) 0.9234(2) 0.0407 1.0000 Uani C120 C -0.0324(3) 0.4985(2) 0.90874(18) 0.0347 1.0000 Uani C121 C -0.1432(3) 0.4509(2) 0.92406(19) 0.0385 1.0000 Uani C122 C -0.2361(4) 0.4829(3) 0.9477(2) 0.0474 1.0000 Uani C123 C -0.3368(4) 0.4327(3) 0.9599(2) 0.0555 1.0000 Uani C124 C -0.3408(4) 0.3558(3) 0.9483(2) 0.0520 1.0000 Uani C125 C -0.2446(4) 0.3273(3) 0.9236(2) 0.0486 1.0000 Uani C126 C 0.1266(5) 0.7037(3) 0.9243(2) 0.0523 1.0000 Uani C127 C 0.0439(6) 0.7482(3) 0.9448(3) 0.0754 1.0000 Uani C128 C 0.077(1) 0.8274(4) 0.9640(3) 0.1113 1.0000 Uani C129 C 0.1945(8) 0.8634(4) 0.9615(4) 0.1088 1.0000 Uani O101 O 0.2082(6) 0.9403(2) 0.9815(3) 0.1285 1.0000 Uani C131 C 0.2732(8) 0.8209(3) 0.9421(4) 0.1023 1.0000 Uani C132 C 0.2418(6) 0.7422(3) 0.9232(3) 0.0745 1.0000 Uani C133 C 0.1729(4) 0.0888(2) 0.6203(2) 0.0554 1.0000 Uani F51 F -0.2775(2) 0.6515(2) 0.8941(2) 0.0941 1.0000 Uani F52 F -0.5437(2) 0.6417(2) 0.8586(2) 0.1061 1.0000 Uani F53 F -0.4174(3) 0.5580(2) 0.8536(2) 0.1103 1.0000 Uani F54 F -0.4008(4) 0.7344(2) 0.8974(3) 0.1416 1.0000 Uani F55 F -0.4312(4) 0.6237(3) 0.95203(19) 0.1266 1.0000 Uani F56 F -0.3853(4) 0.6666(3) 0.79998(17) 0.1238 1.0000 Uani C34 C -0.1649(11) -0.0143(5) 0.6746(7) 0.0674 0.5000 Uani C35 C -0.1870(11) -0.0828(7) 0.6339(6) 0.0695 0.5000 Uani C36 C -0.2661(9) -0.0756(4) 0.5816(5) 0.1440 1.0000 Uani O2 O -0.3033(11) -0.1440(4) 0.5419(6) 0.2682 1.0000 Uani C37 C -0.2673(16) -0.0044(5) 0.5506(6) 0.0993 0.5000 Uani C38 C -0.2333(12) 0.0635(6) 0.5937(5) 0.0762 0.5000 Uani C84 C -0.1210(11) -0.0008(6) 0.6581(8) 0.0685 0.5000 Uani C85 C -0.1665(16) -0.0701(9) 0.6225(11) 0.1118 0.5000 Uani C87 C -0.341(1) -0.0209(7) 0.5974(9) 0.1056 0.5000 Uani C88 C -0.3006(8) 0.0503(7) 0.6343(8) 0.0856 0.5000 Uani C134 C 0.2239(14) 0.0509(6) 0.6704(5) 0.0734 0.5000 Uani C135 C 0.2352(14) -0.0263(6) 0.6614(6) 0.0808 0.5000 Uani C136 C 0.2013(6) -0.0666(3) 0.5998(4) 0.1071 1.0000 Uani O102 O 0.2144(6) -0.1442(3) 0.5890(4) 0.1619 1.0000 Uani C137 C 0.1527(12) -0.0264(6) 0.5463(6) 0.0989 0.5000 Uani C138 C 0.1363(12) 0.0520(6) 0.5553(5) 0.0712 0.5000 Uani C184 C 0.272(1) 0.0593(6) 0.6449(7) 0.0720 0.5000 Uani C185 C 0.289(1) -0.0180(6) 0.6383(8) 0.0751 0.5000 Uani C187 C 0.0937(8) -0.0488(6) 0.5880(8) 0.0846 0.5000 Uani C188 C 0.0855(8) 0.0303(5) 0.5939(6) 0.0617 0.5000 Uani F21 F -0.4027(3) 0.9132(4) 1.1942(2) 0.1728 1.0000 Uani F22 F -0.6600(3) 0.8407(3) 1.1731(2) 0.1332 1.0000 Uani F23 F -0.5263(7) 0.8314(4) 1.2528(3) 0.1159 0.5000 Uani F24 F -0.5343(8) 0.9146(6) 1.1147(4) 0.1377 0.5000 Uani F25 F -0.5022(6) 0.7995(4) 1.1444(4) 0.1186 0.5000 Uani F26 F -0.5641(7) 0.9465(4) 1.2254(5) 0.1213 0.5000 Uani F33 F -0.4965(7) 0.8032(4) 1.2081(6) 0.1543 0.5000 Uani F34 F -0.5677(7) 0.9578(4) 1.1585(5) 0.1193 0.5000 Uani F35 F -0.5095(6) 0.8584(5) 1.1060(3) 0.1023 0.5000 Uani F36 F -0.5536(7) 0.9085(6) 1.2586(3) 0.1292 0.5000 Uani C50 C 0.502(1) 0.7325(7) 0.4033(6) 0.1548 0.5000 Uani C51 C 0.5281(17) 0.8191(8) 0.4012(11) 0.1647 0.5000 Uani C52 C 0.4116(16) 0.6972(13) 0.448(1) 0.1643 0.5000 Uani C500 C 0.491(1) 0.7049(6) 0.4138(6) 0.1332 0.5000 Uani C510 C 0.4735(16) 0.7867(9) 0.4317(9) 0.1437 0.5000 Uani C520 C 0.4313(13) 0.639(1) 0.4526(8) 0.1341 0.5000 Uani F1 F -0.2589(5) 0.6693(4) 0.6461(2) 0.1091 0.7051 Uani F2 F -0.2126(5) 0.6255(4) 0.4940(2) 0.1179 0.7051 Uani F3 F -0.1179(3) 0.6252(3) 0.5924(2) 0.0834 0.7051 Uani F4 F -0.3569(4) 0.6718(4) 0.5485(3) 0.1231 0.7051 Uani F5 F -0.1747(4) 0.7333(2) 0.5610(3) 0.0978 0.7051 Uani F6 F -0.2965(5) 0.5634(3) 0.5799(4) 0.1270 0.7051 Uani F11 F -0.245(1) 0.6037(7) 0.6322(5) 0.1111 0.2949 Uani F12 F -0.2437(9) 0.6941(7) 0.4983(5) 0.1006 0.2949 Uani F13 F -0.1623(9) 0.5968(6) 0.5316(6) 0.1032 0.2949 Uani F14 F -0.3247(9) 0.7031(6) 0.5978(6) 0.1024 0.2949 Uani F15 F -0.1361(8) 0.7076(7) 0.5957(6) 0.1172 0.2949 Uani F16 F -0.3521(7) 0.5919(6) 0.5367(5) 0.0895 0.2949 Uani C130 C 0.337(1) 0.9741(5) 0.9815(7) 0.1325 0.7153 Uani C180 C 0.0945(11) 0.9657(7) 0.9828(18) 0.1435 0.2847 Uani C40 C 0.5472(7) 0.1683(6) 0.2695(6) 0.1390 0.5000 Uani O40 O 0.6485(6) 0.1873(3) 0.3007(6) 0.1059 0.5000 Uani C41 C 0.442(1) 0.191(1) 0.303(1) 0.1576 0.5000 Uani C42 C 0.5370(13) 0.1329(9) 0.1975(8) 0.1568 0.5000 Uani H2 H -0.3591 -0.1337 0.5062 0.3058 1.0000 Uiso H102 H 0.2188 -0.1670 0.6345 0.1914 1.0000 Uiso H11 H 0.3278 0.4176 0.6185 0.0563 1.0000 Uiso H21 H 0.4985 0.5018 0.6160 0.0731 1.0000 Uiso H31 H 0.5102 0.6289 0.6583 0.0828 1.0000 Uiso H41 H 0.3428 0.6738 0.6990 0.0661 1.0000 Uiso H71 H 0.1749 0.7075 0.7178 0.0483 1.0000 Uiso H91 H -0.1500 0.6236 0.7703 0.0466 1.0000 Uiso H121 H -0.2883 0.5304 0.7419 0.0568 1.0000 Uiso H131 H -0.4234 0.4141 0.7391 0.0635 1.0000 Uiso H141 H -0.3584 0.2948 0.7381 0.0558 1.0000 Uiso H171 H -0.2467 0.2034 0.6640 0.0532 1.0000 Uiso H191 H -0.0200 0.0848 0.7594 0.0538 1.0000 Uiso H221 H 0.1325 0.0945 0.8265 0.0712 1.0000 Uiso H231 H 0.2792 0.1085 0.9134 0.0831 1.0000 Uiso H241 H 0.3124 0.2224 0.9859 0.0734 1.0000 Uiso H251 H 0.1923 0.3156 0.9714 0.0576 1.0000 Uiso H271 H 0.1551 0.8134 0.7642 0.0961 1.0000 Uiso H281 H 0.1224 0.9372 0.8041 0.1040 1.0000 Uiso H301 H -0.1771 1.0442 0.8754 0.1745 1.0000 Uiso H302 H -0.2026 0.9562 0.8924 0.1745 1.0000 Uiso H303 H -0.2262 0.9808 0.8170 0.1745 1.0000 Uiso H311 H -0.2143 0.8545 0.8211 0.1049 1.0000 Uiso H321 H -0.1830 0.7340 0.7797 0.0901 1.0000 Uiso H1011 H -0.0871 0.4921 0.5781 0.0633 1.0000 Uiso H1021 H -0.1944 0.4458 0.4763 0.0765 1.0000 Uiso H1031 H -0.1880 0.3183 0.4324 0.0774 1.0000 Uiso H1041 H -0.0797 0.2385 0.4933 0.0608 1.0000 Uiso H1071 H 0.0379 0.1753 0.5534 0.0510 1.0000 Uiso H1091 H 0.2766 0.1977 0.7136 0.0451 1.0000 Uiso H1121 H 0.3922 0.2926 0.7782 0.0491 1.0000 Uiso H1131 H 0.4733 0.3879 0.8642 0.0570 1.0000 Uiso H1141 H 0.3659 0.4850 0.9014 0.0540 1.0000 Uiso H1171 H 0.2534 0.6015 0.8667 0.0448 1.0000 Uiso H1191 H -0.0640 0.6047 0.9446 0.0509 1.0000 Uiso H1221 H -0.2317 0.5383 0.9555 0.0576 1.0000 Uiso H1231 H -0.4029 0.4532 0.9765 0.0670 1.0000 Uiso H1241 H -0.4094 0.3207 0.9569 0.0628 1.0000 Uiso H1251 H -0.2482 0.2721 0.9144 0.0583 1.0000 Uiso H1271 H -0.0356 0.7250 0.9458 0.0939 1.0000 Uiso H1281 H 0.0201 0.8579 0.9792 0.1416 1.0000 Uiso H1301 H 0.3468 1.0285 0.9956 0.1606 0.7153 Uiso H1302 H 0.3797 0.9472 1.0132 0.1606 0.7153 Uiso H1303 H 0.3638 0.9678 0.9358 0.1606 0.7153 Uiso H1801 H 0.1036 1.0200 0.9968 0.1691 0.2847 Uiso H1802 H 0.0482 0.9362 1.0148 0.1691 0.2847 Uiso H1803 H 0.0573 0.9574 0.9373 0.1691 0.2847 Uiso H1311 H 0.3526 0.8444 0.9411 0.1210 1.0000 Uiso H1321 H 0.3007 0.7127 0.9088 0.0885 1.0000 Uiso H411 H 0.3749 0.1727 0.2731 0.1882 0.5000 Uiso H412 H 0.4509 0.2467 0.3092 0.1882 0.5000 Uiso H413 H 0.4341 0.1681 0.3465 0.1882 0.5000 Uiso H421 H 0.4570 0.1224 0.1821 0.1870 0.5000 Uiso H422 H 0.5784 0.1684 0.1676 0.1870 0.5000 Uiso H423 H 0.5691 0.0852 0.1965 0.1870 0.5000 Uiso H511 H 0.4864 0.8430 0.4358 0.1970 0.5000 Uiso H512 H 0.6096 0.8354 0.4100 0.1970 0.5000 Uiso H513 H 0.5054 0.8345 0.3564 0.1970 0.5000 Uiso H521 H 0.3855 0.7375 0.4767 0.1974 0.5000 Uiso H522 H 0.4431 0.6617 0.4775 0.1974 0.5000 Uiso H523 H 0.3475 0.6697 0.4203 0.1974 0.5000 Uiso H5101 H 0.4292 0.7879 0.4722 0.1740 0.5000 Uiso H5102 H 0.5473 0.8188 0.4406 0.1740 0.5000 Uiso H5103 H 0.4329 0.8061 0.3938 0.1740 0.5000 Uiso H5201 H 0.3926 0.6604 0.4903 0.1629 0.5000 Uiso H5202 H 0.4873 0.6093 0.4704 0.1629 0.5000 Uiso H5203 H 0.3758 0.6067 0.4221 0.1629 0.5000 Uiso H341 H -0.1295 -0.0186 0.7195 0.0777 0.5000 Uiso H351 H -0.1521 -0.1285 0.6411 0.0807 0.5000 Uiso H371 H -0.2901 -0.0021 0.5027 0.1159 0.5000 Uiso H381 H -0.2427 0.1133 0.5769 0.0899 0.5000 Uiso H1341 H 0.2527 0.0790 0.7129 0.0872 0.5000 Uiso H1351 H 0.2670 -0.0523 0.6986 0.0983 0.5000 Uiso H1371 H 0.1303 -0.0537 0.5024 0.1168 0.5000 Uiso H1381 H 0.1024 0.0786 0.5194 0.0857 0.5000 Uiso H841 H -0.0456 0.0054 0.6808 0.0813 0.5000 Uiso H851 H -0.1278 -0.1149 0.6263 0.1316 0.5000 Uiso H871 H -0.4215 -0.0327 0.5827 0.1195 0.5000 Uiso H881 H -0.3485 0.0900 0.6410 0.0986 0.5000 Uiso H1841 H 0.3326 0.0958 0.6681 0.0868 0.5000 Uiso H1851 H 0.3554 -0.0364 0.6585 0.0896 0.5000 Uiso H1871 H 0.0279 -0.0879 0.5764 0.0989 0.5000 Uiso H1881 H 0.0138 0.0459 0.5786 0.0729 0.5000 Uiso 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 Cu1 0.0354(3) 0.0395(3) 0.0388(3) -0.0010(2) -0.0002(2) 0.0103(2) Cu2 0.0289(2) 0.0373(3) 0.0290(2) 0.00043(19) -0.00111(18) 0.00812(19) N1 0.0360(16) 0.0472(19) 0.0296(16) 0.0054(14) 0.0014(13) 0.0096(14) N2 0.0335(16) 0.0332(16) 0.0279(16) 0.0054(12) 0.0019(12) 0.0108(13) N3 0.0321(15) 0.0403(17) 0.0284(16) 0.0027(13) 0.0003(12) 0.0093(13) N4 0.0294(15) 0.0326(16) 0.0390(17) 0.0029(13) 0.0038(13) 0.0022(12) N5 0.0371(17) 0.0455(19) 0.0392(18) 0.0044(15) 0.0005(14) 0.0110(14) N6 0.0331(16) 0.052(2) 0.0349(18) 0.0045(15) 0.0011(14) 0.0076(14) N7 0.0335(15) 0.0366(16) 0.0255(15) -0.0019(12) -0.0011(12) 0.0082(13) N8 0.0294(14) 0.0329(15) 0.0269(15) 0.0007(12) 0.0011(12) 0.0067(12) N9 0.0312(15) 0.0440(18) 0.0231(15) -0.0007(13) -0.0020(12) 0.0101(13) N10 0.0357(17) 0.057(2) 0.0326(17) 0.0029(15) 0.0021(14) 0.0110(15) P1 0.0580(8) 0.087(1) 0.0551(8) 0.0180(7) 0.0117(6) 0.0117(7) P2 0.0627(9) 0.1104(13) 0.0888(11) 0.022(1) 0.0122(8) 0.0229(9) P3 0.0450(6) 0.0600(7) 0.0643(8) 0.0030(6) 0.0029(6) 0.0040(6) C1 0.046(2) 0.057(3) 0.037(2) 0.0060(19) 0.0072(18) 0.014(2) C2 0.042(2) 0.076(3) 0.064(3) 0.021(2) 0.016(2) 0.017(2) C3 0.039(2) 0.065(3) 0.103(4) 0.020(3) 0.016(3) -0.002(2) C4 0.038(2) 0.050(3) 0.077(3) 0.008(2) 0.007(2) 0.0025(19) C5 0.039(2) 0.042(2) 0.032(2) 0.0080(16) -0.0003(16) 0.0092(17) C6 0.0364(19) 0.039(2) 0.0306(19) 0.0062(15) 0.0001(15) 0.0060(16) C7 0.044(2) 0.041(2) 0.036(2) 0.0090(17) 0.0004(17) 0.0071(17) C8 0.058(2) 0.037(2) 0.029(2) 0.0056(16) 0.0024(17) 0.0157(18) C9 0.041(2) 0.042(2) 0.033(2) 0.0063(16) 0.0028(16) 0.0141(17) C10 0.0365(19) 0.046(2) 0.0239(18) 0.0081(15) -0.0009(15) 0.0165(16) C11 0.0323(18) 0.043(2) 0.0271(18) 0.0058(15) 0.0014(14) 0.0112(15) C12 0.0329(19) 0.060(3) 0.049(2) 0.006(2) 0.0075(18) 0.0187(19) C13 0.0278(19) 0.062(3) 0.069(3) 0.010(2) 0.0057(19) 0.0063(19) C14 0.034(2) 0.047(2) 0.058(3) 0.008(2) -0.0032(18) 0.0034(17) C15 0.0357(19) 0.048(2) 0.0304(19) 0.0028(16) 0.0020(15) 0.0081(17) C16 0.0339(19) 0.044(2) 0.039(2) 0.0075(17) 0.0008(16) 0.0022(16) C17 0.041(2) 0.052(2) 0.040(2) 0.0015(19) -0.0038(18) -0.0067(19) C18 0.056(2) 0.040(2) 0.049(2) -0.0022(19) 0.006(2) -0.0052(19) C19 0.045(2) 0.036(2) 0.053(3) -0.0003(18) 0.0007(19) -0.0000(17) C20 0.038(2) 0.034(2) 0.045(2) 0.0062(17) 0.0061(17) 0.0047(16) C21 0.038(2) 0.037(2) 0.044(2) 0.0122(17) 0.0027(17) 0.0047(16) C22 0.064(3) 0.047(3) 0.066(3) 0.004(2) -0.005(2) 0.019(2) C23 0.063(3) 0.070(3) 0.075(3) 0.015(3) -0.010(3) 0.032(3) C24 0.055(3) 0.071(3) 0.058(3) 0.005(2) -0.012(2) 0.020(2) C25 0.045(2) 0.055(3) 0.044(2) 0.0030(19) -0.0033(19) 0.013(2) C26 0.067(3) 0.034(2) 0.044(2) 0.0071(17) 0.007(2) 0.0099(19) C27 0.105(4) 0.047(3) 0.088(4) 0.011(3) 0.036(3) 0.019(3) C28 0.120(4) 0.038(3) 0.102(4) 0.005(3) 0.024(4) -0.001(3) C29 0.131(4) 0.049(3) 0.070(3) 0.011(2) 0.041(3) 0.037(3) O1 0.165(4) 0.0363(18) 0.117(3) 0.006(2) 0.066(3) 0.026(2) C30 0.194(5) 0.069(4) 0.174(6) 0.003(4) 0.085(5) 0.014(4) C31 0.101(4) 0.037(3) 0.124(5) -0.004(3) 0.042(4) 0.018(3) C32 0.075(3) 0.041(3) 0.110(4) 0.001(3) 0.027(3) 0.015(2) C33 0.070(3) 0.047(2) 0.061(3) -0.004(2) -0.008(2) -0.007(2) O50 0.104(3) 0.227(5) 0.131(4) 0.005(4) 0.008(3) 0.036(4) C101 0.051(2) 0.067(3) 0.040(2) 0.012(2) -0.000(2) 0.016(2) C102 0.065(3) 0.077(3) 0.049(3) 0.014(2) -0.012(2) 0.024(3) C103 0.071(3) 0.082(4) 0.041(3) -0.001(2) -0.020(2) 0.011(3) C104 0.051(2) 0.066(3) 0.035(2) -0.004(2) -0.0061(19) 0.005(2) C105 0.0361(19) 0.055(2) 0.0272(19) -0.0011(17) 0.0002(16) 0.0046(18) C106 0.0304(18) 0.052(2) 0.0273(19) 0.0018(17) 0.0022(15) 0.0019(16) C107 0.043(2) 0.049(2) 0.035(2) -0.0159(18) -0.0058(17) 0.0096(18) C108 0.039(2) 0.045(2) 0.046(2) -0.0040(18) 0.0031(18) 0.0053(17) C109 0.0307(18) 0.040(2) 0.042(2) -0.0068(17) -0.0037(16) 0.0055(16) C110 0.0275(17) 0.0386(19) 0.0289(18) 0.0009(15) -0.0005(14) 0.0047(15) C111 0.0321(18) 0.0338(19) 0.0290(19) 0.0015(15) 0.0013(14) 0.0050(15) C112 0.0341(19) 0.045(2) 0.044(2) -0.0054(17) -0.0026(16) 0.0103(17) C113 0.0302(19) 0.066(3) 0.046(2) -0.012(2) -0.0091(17) 0.0155(19) C114 0.039(2) 0.058(3) 0.039(2) -0.0113(19) -0.0038(17) 0.0053(19) C115 0.0300(18) 0.0339(19) 0.035(2) -0.0005(15) 0.0025(15) 0.0052(15) C116 0.0332(18) 0.046(2) 0.0244(18) -0.0039(15) -0.0011(15) 0.0138(16) C117 0.043(2) 0.038(2) 0.031(2) -0.0017(16) -0.0028(16) 0.0087(17) C118 0.060(2) 0.039(2) 0.0262(19) 0.0002(16) -0.0034(17) 0.0168(19) C119 0.050(2) 0.047(2) 0.030(2) 0.0015(17) 0.0001(17) 0.0248(19) C120 0.0391(19) 0.043(2) 0.0248(18) 0.0038(15) -0.0011(15) 0.0146(16) C121 0.037(2) 0.054(2) 0.0263(19) -0.0006(17) -0.0014(16) 0.0160(18) C122 0.038(2) 0.067(3) 0.039(2) -0.004(2) -0.0019(17) 0.017(2) C123 0.036(2) 0.094(4) 0.038(2) -0.011(2) 0.0018(18) 0.018(2) C124 0.038(2) 0.077(3) 0.043(2) 0.005(2) 0.0009(18) 0.012(2) C125 0.041(2) 0.063(3) 0.043(2) 0.007(2) 0.0025(18) 0.007(2) C126 0.087(3) 0.040(2) 0.034(2) 0.0038(17) 0.005(2) 0.023(2) C127 0.121(4) 0.054(3) 0.060(3) 0.004(2) 0.028(3) 0.035(3) C128 0.226(6) 0.064(4) 0.064(4) 0.005(3) 0.049(4) 0.076(4) C129 0.211(6) 0.045(3) 0.066(4) 0.006(3) 0.027(4) -0.001(4) O101 0.221(4) 0.039(2) 0.124(3) -0.006(2) 0.024(4) 0.012(3) C131 0.163(5) 0.037(3) 0.103(5) -0.001(3) -0.015(4) 0.008(4) C132 0.094(4) 0.047(3) 0.080(4) 0.004(3) -0.010(3) 0.007(3) C133 0.059(3) 0.041(2) 0.064(3) -0.020(2) -0.011(2) 0.011(2) F51 0.0514(17) 0.105(3) 0.121(3) 0.033(2) -0.0164(18) -0.0083(17) F52 0.0463(17) 0.094(3) 0.177(4) -0.009(2) -0.002(2) 0.0156(17) F53 0.091(2) 0.080(2) 0.158(4) -0.037(2) -0.021(2) 0.026(2) F54 0.168(4) 0.064(2) 0.186(4) -0.026(3) -0.078(3) 0.031(3) F55 0.115(3) 0.181(4) 0.094(3) 0.042(3) 0.049(2) 0.034(3) F56 0.098(3) 0.192(4) 0.071(2) 0.027(3) -0.010(2) -0.016(3) C34 0.078(6) 0.039(5) 0.076(7) -0.008(5) 0.003(6) -0.014(5) C35 0.102(6) 0.039(6) 0.061(6) 0.001(5) 0.001(5) -0.011(5) C36 0.200(6) 0.053(3) 0.166(6) -0.023(4) -0.083(5) 0.011(4) O2 0.370(6) 0.092(4) 0.315(7) -0.096(5) -0.234(6) 0.047(5) C37 0.154(7) 0.071(6) 0.064(6) -0.018(5) -0.031(6) 0.005(7) C38 0.096(6) 0.058(5) 0.071(6) -0.004(5) -0.020(5) 0.009(5) C84 0.087(6) 0.045(5) 0.070(7) -0.001(5) -0.004(6) 0.006(5) C85 0.174(7) 0.042(6) 0.113(9) 0.004(6) -0.047(7) 0.011(7) C87 0.084(6) 0.085(6) 0.129(8) -0.018(6) 0.007(7) -0.040(5) C88 0.059(5) 0.082(6) 0.106(7) -0.018(6) -0.005(6) -0.013(5) C134 0.152(6) 0.032(4) 0.035(5) -0.004(4) -0.011(5) 0.014(5) C135 0.097(6) 0.053(5) 0.096(7) -0.006(5) -0.011(6) 0.029(6) C136 0.098(4) 0.049(3) 0.169(6) -0.046(3) -0.036(4) 0.021(3) O102 0.145(4) 0.058(3) 0.273(6) -0.080(3) -0.076(4) 0.037(3) C137 0.079(5) 0.078(6) 0.135(7) -0.076(5) -0.054(6) 0.040(5) C138 0.082(5) 0.068(5) 0.064(6) -0.025(5) -0.027(5) 0.031(5) C184 0.117(6) 0.049(5) 0.051(6) -0.015(5) -0.024(5) 0.029(5) C185 0.073(5) 0.051(5) 0.099(7) -0.028(5) -0.017(6) 0.022(5) C187 0.068(5) 0.061(5) 0.119(7) -0.051(6) 0.011(6) 0.005(5) C188 0.057(5) 0.053(5) 0.073(6) -0.022(5) -0.009(5) 0.011(4) F21 0.076(3) 0.294(6) 0.131(4) -0.043(4) 0.003(3) -0.011(3) F22 0.078(2) 0.147(4) 0.171(4) 0.002(3) 0.025(3) -0.000(2) F23 0.161(5) 0.091(5) 0.089(4) 0.012(4) -0.026(4) 0.004(5) F24 0.159(5) 0.154(6) 0.096(5) 0.053(5) 0.002(5) -0.003(5) F25 0.112(4) 0.154(5) 0.094(5) -0.028(4) -0.030(4) 0.055(4) F26 0.125(5) 0.102(5) 0.145(6) 0.003(5) 0.033(5) 0.038(4) F33 0.165(5) 0.155(5) 0.169(6) 0.049(5) 0.018(6) 0.092(5) F34 0.130(5) 0.107(5) 0.132(5) 0.017(4) 0.019(5) 0.046(4) F35 0.082(4) 0.139(5) 0.090(4) 0.009(4) -0.001(4) 0.032(4) F36 0.109(4) 0.185(6) 0.100(5) 0.003(5) 0.019(4) 0.042(5) C50 0.098(5) 0.244(6) 0.124(6) -0.000(6) 0.023(5) 0.028(6) C51 0.108(6) 0.251(7) 0.133(7) 0.003(7) 0.013(7) 0.021(7) C52 0.110(6) 0.256(8) 0.127(7) -0.001(7) 0.035(6) 0.025(7) C500 0.090(5) 0.204(6) 0.112(5) -0.012(5) -0.010(5) 0.053(5) C510 0.106(6) 0.205(7) 0.124(7) -0.025(7) -0.010(6) 0.052(7) C520 0.085(5) 0.208(7) 0.114(7) -0.022(7) 0.014(6) 0.046(6) F1 0.104(3) 0.168(5) 0.063(3) -0.001(3) 0.019(3) 0.045(3) F2 0.105(4) 0.177(5) 0.051(3) -0.011(3) 0.015(3) -0.043(4) F3 0.069(3) 0.106(3) 0.082(3) 0.023(3) 0.003(2) 0.027(2) F4 0.071(3) 0.188(5) 0.115(4) 0.062(4) -0.014(3) 0.023(3) F5 0.090(3) 0.071(3) 0.135(4) 0.025(3) 0.008(3) 0.012(2) F6 0.116(4) 0.115(4) 0.142(5) 0.011(4) 0.050(4) -0.024(3) F11 0.122(5) 0.130(6) 0.079(5) 0.046(5) -0.012(5) 0.002(6) F12 0.109(5) 0.110(6) 0.090(5) 0.048(5) 0.034(5) 0.020(5) F13 0.084(5) 0.106(6) 0.129(6) 0.023(6) 0.029(5) 0.033(5) F14 0.093(5) 0.109(6) 0.105(6) -0.009(6) 0.041(5) 0.010(5) F15 0.096(5) 0.136(7) 0.103(6) -0.001(6) -0.009(6) -0.028(6) F16 0.075(5) 0.117(6) 0.067(5) 0.005(5) 0.014(5) -0.020(5) C130 0.218(5) 0.054(4) 0.129(6) 0.008(5) -0.010(6) 0.037(5) C180 0.214(6) 0.070(7) 0.138(7) 0.005(7) 0.018(8) -0.007(6) C40 0.088(4) 0.052(5) 0.272(6) 0.015(5) 0.014(5) -0.013(5) O40 0.050(3) 0.018(3) 0.248(7) 0.006(4) 0.009(4) 0.002(3) C41 0.101(5) 0.091(6) 0.278(8) 0.033(7) 0.021(7) -0.005(6) C42 0.124(6) 0.075(6) 0.268(7) 0.031(6) 0.014(7) -0.004(6) _refine_ls_extinction_method None loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 . N4 . 2.037(3) yes Cu1 . N5 . 1.986(3) yes Cu1 . N9 . 2.011(3) yes Cu1 . N10 . 2.011(3) yes Cu2 . N1 . 2.186(3) yes Cu2 . N2 . 1.963(3) yes Cu2 . N3 . 2.357(3) yes Cu2 . N6 . 2.104(3) yes Cu2 . N7 . 1.932(3) yes Cu2 . N8 . 2.243(3) yes N1 . C1 . 1.342(5) yes N1 . C5 . 1.340(5) yes N2 . C6 . 1.337(5) yes N2 . C10 . 1.339(5) yes N3 . C11 . 1.327(5) yes N3 . C15 . 1.345(5) yes N4 . C16 . 1.353(5) yes N4 . C20 . 1.326(5) yes N5 . C21 . 1.339(5) yes N5 . C25 . 1.324(5) yes N6 . C101 . 1.339(5) yes N6 . C105 . 1.337(5) yes N7 . C106 . 1.345(5) yes N7 . C110 . 1.340(5) yes N8 . C111 . 1.341(5) yes N8 . C115 . 1.342(5) yes N9 . C116 . 1.342(5) yes N9 . C120 . 1.355(5) yes N10 . C121 . 1.329(5) yes N10 . C125 . 1.338(5) yes P1 . F1 . 1.573(4) yes P1 . F2 . 1.529(4) yes P1 . F3 . 1.600(4) yes P1 . F4 . 1.524(4) yes P1 . F5 . 1.561(4) yes P1 . F6 . 1.571(5) yes P1 . F11 . 1.504(7) yes P1 . F12 . 1.596(6) yes P1 . F13 . 1.537(7) yes P1 . F14 . 1.577(7) yes P1 . F15 . 1.523(7) yes P1 . F16 . 1.606(6) yes P2 . F21 . 1.533(4) yes P2 . F22 . 1.558(4) yes P2 . F23 . 1.596(5) yes P2 . F24 . 1.515(6) yes P2 . F25 . 1.606(6) yes P2 . F26 . 1.522(6) yes P2 . F33 . 1.498(6) yes P2 . F34 . 1.614(6) yes P2 . F35 . 1.563(5) yes P2 . F36 . 1.570(6) yes P3 . F51 . 1.581(3) yes P3 . F52 . 1.561(3) yes P3 . F53 . 1.577(3) yes P3 . F54 . 1.540(3) yes P3 . F55 . 1.555(4) yes P3 . F56 . 1.570(4) yes C1 . C2 . 1.357(7) yes C1 . H11 . 0.960 no C2 . C3 . 1.338(8) yes C2 . H21 . 0.960 no C3 . C4 . 1.386(7) yes C3 . H31 . 0.960 no C4 . C5 . 1.379(6) yes C4 . H41 . 0.960 no C5 . C6 . 1.479(5) yes C6 . C7 . 1.392(5) yes C7 . C8 . 1.402(6) yes C7 . H71 . 0.960 no C8 . C9 . 1.384(6) yes C8 . C26 . 1.474(5) yes C9 . C10 . 1.365(5) yes C9 . H91 . 0.960 no C10 . C11 . 1.484(5) yes C11 . C12 . 1.383(5) yes C12 . C13 . 1.396(6) yes C12 . H121 . 0.960 no C13 . C14 . 1.345(6) yes C13 . H131 . 0.960 no C14 . C15 . 1.392(6) yes C14 . H141 . 0.960 no C15 . C16 . 1.473(6) yes C16 . C17 . 1.378(6) yes C17 . C18 . 1.389(6) yes C17 . H171 . 0.960 no C18 . C19 . 1.375(6) yes C18 . C33 . 1.483(6) yes C19 . C20 . 1.371(6) yes C19 . H191 . 0.960 no C20 . C21 . 1.478(6) yes C21 . C22 . 1.406(6) yes C22 . C23 . 1.369(7) yes C22 . H221 . 0.960 no C23 . C24 . 1.364(8) yes C23 . H231 . 0.960 no C24 . C25 . 1.373(6) yes C24 . H241 . 0.960 no C25 . H251 . 0.960 no C26 . C27 . 1.391(8) yes C26 . C32 . 1.366(7) yes C27 . C28 . 1.378(8) yes C27 . H271 . 0.960 no C28 . C29 . 1.426(9) yes C28 . H281 . 0.960 no C29 . O1 . 1.377(6) yes C29 . C31 . 1.306(8) yes O1 . C30 . 1.503(8) yes C30 . H301 . 0.960 no C30 . H302 . 0.960 no C30 . H303 . 0.960 no C31 . C32 . 1.361(7) yes C31 . H311 . 0.960 no C32 . H321 . 0.960 no C33 . C34 . 1.382(9) yes C33 . C38 . 1.392(8) yes C33 . C84 . 1.387(9) yes C33 . C88 . 1.395(8) yes O50 . C50 . 1.240(9) yes O50 . C500 . 1.247(8) yes C101 . C102 . 1.380(7) yes C101 . H1011 . 0.960 no C102 . C103 . 1.376(8) yes C102 . H1021 . 0.960 no C103 . C104 . 1.369(7) yes C103 . H1031 . 0.960 no C104 . C105 . 1.384(6) yes C104 . H1041 . 0.960 no C105 . C106 . 1.476(6) yes C106 . C107 . 1.374(6) yes C107 . C108 . 1.384(6) yes C107 . H1071 . 0.960 no C108 . C109 . 1.397(6) yes C108 . C133 . 1.475(6) yes C109 . C110 . 1.368(5) yes C109 . H1091 . 0.960 no C110 . C111 . 1.482(5) yes C111 . C112 . 1.377(5) yes C112 . C113 . 1.380(6) yes C112 . H1121 . 0.960 no C113 . C114 . 1.378(6) yes C113 . H1131 . 0.960 no C114 . C115 . 1.380(5) yes C114 . H1141 . 0.960 no C115 . C116 . 1.494(5) yes C116 . C117 . 1.371(5) yes C117 . C118 . 1.399(6) yes C117 . H1171 . 0.960 no C118 . C119 . 1.405(6) yes C118 . C126 . 1.469(6) yes C119 . C120 . 1.376(6) yes C119 . H1191 . 0.960 no C120 . C121 . 1.482(6) yes C121 . C122 . 1.377(5) yes C122 . C123 . 1.396(7) yes C122 . H1221 . 0.960 no C123 . C124 . 1.338(7) yes C123 . H1231 . 0.960 no C124 . C125 . 1.388(6) yes C124 . H1241 . 0.960 no C125 . H1251 . 0.960 no C126 . C127 . 1.384(7) yes C126 . C132 . 1.416(8) yes C127 . C128 . 1.401(9) yes C127 . H1271 . 0.960 no C128 . C129 . 1.427(12) yes C128 . H1281 . 0.960 no C129 . O101 . 1.357(7) yes C129 . C131 . 1.318(11) yes O101 . C130 . 1.531(9) yes O101 . C180 . 1.46(1) yes C131 . C132 . 1.390(8) yes C131 . H1311 . 0.960 no C132 . H1321 . 0.960 no C133 . C134 . 1.366(8) yes C133 . C138 . 1.404(8) yes C133 . C184 . 1.410(8) yes C133 . C188 . 1.392(7) yes C34 . C35 . 1.380(9) yes C34 . C84 . 0.638(15) yes C34 . C85 . 1.36(3) yes C34 . H341 . 0.960 no C35 . C36 . 1.367(9) yes C35 . C84 . 1.56(2) yes C35 . C85 . 0.38(3) yes C35 . H351 . 0.960 no C35 . H851 . 0.963 no C36 . O2 . 1.387(7) yes C36 . C37 . 1.403(9) yes C36 . C85 . 1.37(1) yes C36 . C87 . 1.418(9) yes O2 . H2 . 0.973 no C37 . C38 . 1.410(9) yes C37 . C87 . 1.294(19) yes C37 . H371 . 0.960 no C38 . C88 . 1.142(17) yes C38 . H381 . 0.960 no C84 . C85 . 1.380(9) yes C84 . H341 . 1.250 no C84 . H841 . 0.960 no C85 . H351 . 1.127 no C85 . H851 . 0.960 no C87 . C88 . 1.406(9) yes C87 . H871 . 0.960 no C88 . H881 . 0.960 no C134 . C135 . 1.370(9) yes C134 . C184 . 0.766(16) yes C134 . C185 . 1.623(17) yes C134 . H1341 . 0.960 no C135 . C136 . 1.367(9) yes C135 . C184 . 1.540(19) yes C135 . C185 . 0.788(17) yes C135 . H1351 . 0.960 no C136 . O102 . 1.387(6) yes C136 . C137 . 1.425(9) yes C136 . C185 . 1.393(8) yes C136 . C187 . 1.354(8) yes O102 . H102 . 0.988 no C137 . C138 . 1.406(9) yes C137 . C187 . 1.132(18) yes C137 . C188 . 1.625(16) yes C137 . H1371 . 0.960 no C138 . C188 . 1.027(15) yes C138 . H1381 . 0.960 no C184 . C185 . 1.388(9) yes C184 . H1841 . 0.960 no C185 . H1851 . 0.960 no C187 . C188 . 1.392(9) yes C187 . H1871 . 0.960 no C188 . H1881 . 0.960 no F23 . F33 . 1.07(1) yes F23 . F36 . 1.42(1) yes F24 . F34 . 1.22(1) yes F24 . F35 . 1.07(1) yes F25 . F33 . 1.23(1) yes F25 . F35 . 1.305(9) yes F26 . F34 . 1.32(1) yes F26 . F36 . 0.96(1) yes C50 . C51 . 1.49(1) yes C50 . C52 . 1.48(1) yes C50 . C500 . 0.531(12) yes C50 . C510 . 1.164(14) yes C51 . C510 . 1.02(2) yes C51 . H511 . 0.960 no C51 . H512 . 0.960 no C51 . H513 . 0.960 no C51 . H5102 . 0.788 no C51 . H5103 . 1.106 no C52 . C500 . 1.167(14) yes C52 . C510 . 1.67(2) yes C52 . C520 . 1.07(2) yes C52 . H521 . 0.960 no C52 . H522 . 0.959 no C52 . H523 . 0.961 no C52 . H5201 . 1.069 no C500 . C510 . 1.49(1) yes C500 . C520 . 1.50(1) yes C510 . H511 . 0.966 no C510 . H5101 . 0.960 no C510 . H5102 . 0.960 no C510 . H5103 . 0.960 no C520 . H522 . 0.601 no C520 . H5201 . 0.960 no C520 . H5202 . 0.960 no C520 . H5203 . 0.960 no F1 . F11 . 1.196(12) yes F1 . F14 . 1.394(12) yes F2 . F12 . 1.296(11) yes F2 . F13 . 1.103(11) yes F3 . F13 . 1.310(12) yes F3 . F15 . 1.476(13) yes F4 . F14 . 1.100(11) yes F4 . F16 . 1.405(11) yes F5 . F12 . 1.505(11) yes F5 . F15 . 0.961(12) yes F6 . F11 . 1.280(11) yes F6 . F16 . 1.209(11) yes C130 . H1301 . 0.960 no C130 . H1302 . 0.960 no C130 . H1303 . 0.960 no C180 . H1801 . 0.960 no C180 . H1802 . 0.959 no C180 . H1803 . 0.961 no C40 . O40 . 1.298(8) yes C40 . C41 . 1.50(1) yes C40 . C42 . 1.49(1) yes C41 . H411 . 0.960 no C41 . H412 . 0.960 no C41 . H413 . 0.960 no C42 . H421 . 0.960 no C42 . H422 . 0.960 no C42 . H423 . 0.960 no H522 . H5201 . 0.649 no H351 . H851 . 0.462 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N4 . Cu1 . N5 . 81.37(13) yes N4 . Cu1 . N9 . 133.91(12) yes N5 . Cu1 . N9 . 123.64(13) yes N4 . Cu1 . N10 . 109.84(13) yes N5 . Cu1 . N10 . 134.66(14) yes N9 . Cu1 . N10 . 80.74(13) yes N1 . Cu2 . N2 . 77.94(12) yes N1 . Cu2 . N3 . 153.52(12) yes N2 . Cu2 . N3 . 75.65(12) yes N1 . Cu2 . N6 . 104.42(12) yes N2 . Cu2 . N6 . 101.95(13) yes N3 . Cu2 . N6 . 83.04(11) yes N1 . Cu2 . N7 . 98.69(12) yes N2 . Cu2 . N7 . 176.63(13) yes N3 . Cu2 . N7 . 107.72(12) yes N6 . Cu2 . N7 . 78.66(13) yes N1 . Cu2 . N8 . 83.58(11) yes N2 . Cu2 . N8 . 102.70(11) yes N3 . Cu2 . N8 . 100.3(1) yes N6 . Cu2 . N8 . 155.18(12) yes N7 . Cu2 . N8 . 76.89(11) yes Cu2 . N1 . C1 . 129.4(3) yes Cu2 . N1 . C5 . 111.6(2) yes C1 . N1 . C5 . 117.9(4) yes Cu2 . N2 . C6 . 119.1(2) yes Cu2 . N2 . C10 . 121.5(3) yes C6 . N2 . C10 . 119.3(3) yes Cu2 . N3 . C11 . 107.8(2) yes Cu2 . N3 . C15 . 129.2(2) yes C11 . N3 . C15 . 118.5(3) yes Cu1 . N4 . C16 . 127.4(3) yes Cu1 . N4 . C20 . 113.0(3) yes C16 . N4 . C20 . 117.7(3) yes Cu1 . N5 . C21 . 113.5(3) yes Cu1 . N5 . C25 . 128.5(3) yes C21 . N5 . C25 . 118.0(4) yes Cu2 . N6 . C101 . 127.8(3) yes Cu2 . N6 . C105 . 113.3(3) yes C101 . N6 . C105 . 118.9(4) yes Cu2 . N7 . C106 . 119.8(3) yes Cu2 . N7 . C110 . 121.0(2) yes C106 . N7 . C110 . 119.2(3) yes Cu2 . N8 . C111 . 108.3(2) yes Cu2 . N8 . C115 . 128.0(2) yes C111 . N8 . C115 . 117.8(3) yes Cu1 . N9 . C116 . 128.1(2) yes Cu1 . N9 . C120 . 114.4(3) yes C116 . N9 . C120 . 117.2(3) yes Cu1 . N10 . C121 . 115.3(3) yes Cu1 . N10 . C125 . 125.8(3) yes C121 . N10 . C125 . 118.8(4) yes F1 . P1 . F2 . 175.3(4) yes F1 . P1 . F3 . 87.8(3) yes F2 . P1 . F3 . 87.7(3) yes F1 . P1 . F4 . 89.4(3) yes F2 . P1 . F4 . 95.2(3) yes F3 . P1 . F4 . 177.1(3) yes F1 . P1 . F5 . 90.2(3) yes F2 . P1 . F5 . 91.0(3) yes F3 . P1 . F5 . 87.6(3) yes F4 . P1 . F5 . 93.0(3) yes F1 . P1 . F6 . 87.3(3) yes F2 . P1 . F6 . 91.2(3) yes F3 . P1 . F6 . 88.0(3) yes F4 . P1 . F6 . 91.2(3) yes F5 . P1 . F6 . 175.1(3) yes F1 . P1 . F11 . 45.7(5) yes F2 . P1 . F11 . 130.8(5) yes F3 . P1 . F11 . 66.5(5) yes F4 . P1 . F11 . 111.0(5) yes F5 . P1 . F11 . 126.6(5) yes F1 . P1 . F12 . 134.9(5) yes F2 . P1 . F12 . 48.9(4) yes F3 . P1 . F12 . 117.2(4) yes F4 . P1 . F12 . 65.4(4) yes F5 . P1 . F12 . 56.9(4) yes F1 . P1 . F13 . 133.1(5) yes F2 . P1 . F13 . 42.2(4) yes F3 . P1 . F13 . 49.3(5) yes F4 . P1 . F13 . 133.1(5) yes F5 . P1 . F13 . 103.7(5) yes F1 . P1 . F14 . 52.5(5) yes F2 . P1 . F14 . 132.2(5) yes F3 . P1 . F14 . 136.1(5) yes F4 . P1 . F14 . 41.5(4) yes F5 . P1 . F14 . 76.1(4) yes F1 . P1 . F15 . 72.6(5) yes F2 . P1 . F15 . 105.8(5) yes F3 . P1 . F15 . 56.4(5) yes F4 . P1 . F15 . 123.2(5) yes F5 . P1 . F15 . 36.3(5) yes F1 . P1 . F16 . 107.7(4) yes F2 . P1 . F16 . 74.1(4) yes F3 . P1 . F16 . 127.2(5) yes F4 . P1 . F16 . 53.3(4) yes F5 . P1 . F16 . 140.2(5) yes F6 . P1 . F11 . 49.1(5) yes F6 . P1 . F12 . 127.4(5) yes F11 . P1 . F12 . 175.6(5) yes F6 . P1 . F13 . 75.1(5) yes F11 . P1 . F13 . 93.5(5) yes F12 . P1 . F13 . 87.7(4) yes F6 . P1 . F14 . 105.6(5) yes F11 . P1 . F14 . 91.1(5) yes F12 . P1 . F14 . 87.4(5) yes F13 . P1 . F14 . 174.2(6) yes F6 . P1 . F15 . 138.8(5) yes F11 . P1 . F15 . 93.9(5) yes F12 . P1 . F15 . 90.2(5) yes F13 . P1 . F15 . 92.6(5) yes F14 . P1 . F15 . 90.5(5) yes F6 . P1 . F16 . 44.7(4) yes F11 . P1 . F16 . 88.8(4) yes F12 . P1 . F16 . 87.0(4) yes F13 . P1 . F16 . 89.7(5) yes F14 . P1 . F16 . 87.0(4) yes F15 . P1 . F16 . 176.3(6) yes F21 . P2 . F22 . 179.6(3) yes F21 . P2 . F23 . 92.3(3) yes F22 . P2 . F23 . 87.6(3) yes F21 . P2 . F24 . 89.0(3) yes F22 . P2 . F24 . 91.1(3) yes F23 . P2 . F24 . 175.0(5) yes F21 . P2 . F25 . 93.5(3) yes F22 . P2 . F25 . 86.2(3) yes F23 . P2 . F25 . 86.1(4) yes F24 . P2 . F25 . 89.0(4) yes F21 . P2 . F26 . 89.9(3) yes F22 . P2 . F26 . 90.4(3) yes F23 . P2 . F26 . 89.5(4) yes F24 . P2 . F26 . 95.3(4) yes F25 . P2 . F26 . 174.6(4) yes F21 . P2 . F33 . 87.4(4) yes F22 . P2 . F33 . 92.2(4) yes F23 . P2 . F33 . 40.3(4) yes F24 . P2 . F33 . 135.1(5) yes F25 . P2 . F33 . 46.6(4) yes F21 . P2 . F34 . 92.8(3) yes F22 . P2 . F34 . 87.6(3) yes F23 . P2 . F34 . 138.9(4) yes F24 . P2 . F34 . 45.8(4) yes F25 . P2 . F34 . 134.2(4) yes F21 . P2 . F35 . 88.9(3) yes F22 . P2 . F35 . 91.0(3) yes F23 . P2 . F35 . 134.6(4) yes F24 . P2 . F35 . 40.6(4) yes F25 . P2 . F35 . 48.6(4) yes F21 . P2 . F36 . 90.2(3) yes F22 . P2 . F36 . 89.9(3) yes F23 . P2 . F36 . 53.4(4) yes F24 . P2 . F36 . 131.4(5) yes F25 . P2 . F36 . 139.5(5) yes F26 . P2 . F33 . 129.5(5) yes F26 . P2 . F34 . 49.7(4) yes F33 . P2 . F34 . 179.1(5) yes F26 . P2 . F35 . 135.8(4) yes F33 . P2 . F35 . 94.6(4) yes F34 . P2 . F35 . 86.2(4) yes F26 . P2 . F36 . 36.2(4) yes F33 . P2 . F36 . 93.4(4) yes F34 . P2 . F36 . 85.8(4) yes F35 . P2 . F36 . 171.9(5) yes F51 . P3 . F52 . 179.5(2) yes F51 . P3 . F53 . 89.3(2) yes F52 . P3 . F53 . 90.26(19) yes F51 . P3 . F54 . 88.9(2) yes F52 . P3 . F54 . 91.6(2) yes F53 . P3 . F54 . 177.6(3) yes F51 . P3 . F55 . 87.4(2) yes F52 . P3 . F55 . 92.8(2) yes F53 . P3 . F55 . 89.1(3) yes F54 . P3 . F55 . 92.3(3) yes F51 . P3 . F56 . 89.8(2) yes F52 . P3 . F56 . 90.0(2) yes F53 . P3 . F56 . 88.2(2) yes F54 . P3 . F56 . 90.2(3) yes F55 . P3 . F56 . 176.1(3) yes N1 . C1 . C2 . 122.4(4) yes N1 . C1 . H11 . 118.820 no C2 . C1 . H11 . 118.826 no C1 . C2 . C3 . 120.1(4) yes C1 . C2 . H21 . 119.966 no C3 . C2 . H21 . 119.974 no C2 . C3 . C4 . 119.5(4) yes C2 . C3 . H31 . 120.252 no C4 . C3 . H31 . 120.251 no C3 . C4 . C5 . 118.1(4) yes C3 . C4 . H41 . 120.962 no C5 . C4 . H41 . 120.967 no N1 . C5 . C4 . 122.1(4) yes N1 . C5 . C6 . 114.5(3) yes C4 . C5 . C6 . 123.4(4) yes N2 . C6 . C5 . 115.5(3) yes N2 . C6 . C7 . 121.6(3) yes C5 . C6 . C7 . 122.9(4) yes C6 . C7 . C8 . 119.6(4) yes C6 . C7 . H71 . 120.191 no C8 . C7 . H71 . 120.185 no C7 . C8 . C9 . 116.5(4) yes C7 . C8 . C26 . 121.6(4) yes C9 . C8 . C26 . 121.9(4) yes C8 . C9 . C10 . 121.3(4) yes C8 . C9 . H91 . 119.339 no C10 . C9 . H91 . 119.341 no N2 . C10 . C9 . 121.6(4) yes N2 . C10 . C11 . 116.1(3) yes C9 . C10 . C11 . 122.3(3) yes N3 . C11 . C10 . 115.5(3) yes N3 . C11 . C12 . 122.9(4) yes C10 . C11 . C12 . 121.6(3) yes C11 . C12 . C13 . 117.6(4) yes C11 . C12 . H121 . 121.219 no C13 . C12 . H121 . 121.222 no C12 . C13 . C14 . 120.2(4) yes C12 . C13 . H131 . 119.895 no C14 . C13 . H131 . 119.895 no C13 . C14 . C15 . 118.9(4) yes C13 . C14 . H141 . 120.553 no C15 . C14 . H141 . 120.556 no N3 . C15 . C14 . 121.9(4) yes N3 . C15 . C16 . 117.9(3) yes C14 . C15 . C16 . 120.2(4) yes N4 . C16 . C15 . 115.2(3) yes N4 . C16 . C17 . 121.9(4) yes C15 . C16 . C17 . 122.9(4) yes C16 . C17 . C18 . 120.2(4) yes C16 . C17 . H171 . 119.876 no C18 . C17 . H171 . 119.875 no C17 . C18 . C19 . 116.6(4) yes C17 . C18 . C33 . 122.4(4) yes C19 . C18 . C33 . 121.0(4) yes C18 . C19 . C20 . 120.7(4) yes C18 . C19 . H191 . 119.643 no C20 . C19 . H191 . 119.647 no N4 . C20 . C19 . 122.9(4) yes N4 . C20 . C21 . 114.1(3) yes C19 . C20 . C21 . 123.0(4) yes N5 . C21 . C20 . 116.4(3) yes N5 . C21 . C22 . 120.5(4) yes C20 . C21 . C22 . 123.1(4) yes C21 . C22 . C23 . 119.5(5) yes C21 . C22 . H221 . 120.250 no C23 . C22 . H221 . 120.246 no C22 . C23 . C24 . 119.7(4) yes C22 . C23 . H231 . 120.158 no C24 . C23 . H231 . 120.154 no C23 . C24 . C25 . 117.5(4) yes C23 . C24 . H241 . 121.265 no C25 . C24 . H241 . 121.267 no N5 . C25 . C24 . 124.8(4) yes N5 . C25 . H251 . 117.609 no C24 . C25 . H251 . 117.605 no C8 . C26 . C27 . 121.5(4) yes C8 . C26 . C32 . 121.5(4) yes C27 . C26 . C32 . 116.8(4) yes C26 . C27 . C28 . 120.7(6) yes C26 . C27 . H271 . 119.668 no C28 . C27 . H271 . 119.671 no C27 . C28 . C29 . 119.1(6) yes C27 . C28 . H281 . 120.464 no C29 . C28 . H281 . 120.466 no C28 . C29 . O1 . 110.5(5) yes C28 . C29 . C31 . 119.2(5) yes O1 . C29 . C31 . 130.1(5) yes C29 . O1 . C30 . 109.2(1) yes O1 . C30 . H301 . 109.467 no O1 . C30 . H302 . 109.463 no H301 . C30 . H302 . 109.476 no O1 . C30 . H303 . 109.465 no H301 . C30 . H303 . 109.480 no H302 . C30 . H303 . 109.476 no C29 . C31 . C32 . 121.3(6) yes C29 . C31 . H311 . 119.344 no C32 . C31 . H311 . 119.344 no C26 . C32 . C31 . 122.9(5) yes C26 . C32 . H321 . 118.567 no C31 . C32 . H321 . 118.573 no C18 . C33 . C34 . 124.3(7) yes C18 . C33 . C38 . 121.5(6) yes C34 . C33 . C38 . 113.0(8) yes C18 . C33 . C84 . 118.4(7) yes C34 . C33 . C84 . 26.7(7) yes C38 . C33 . C84 . 106.7(8) yes C18 . C33 . C88 . 118.2(6) yes C34 . C33 . C88 . 105.8(8) yes C38 . C33 . C88 . 48.4(8) yes C84 . C33 . C88 . 122.3(8) yes C50 . O50 . C500 . 24.6(5) yes N6 . C101 . C102 . 121.8(5) yes N6 . C101 . H1011 . 119.102 no C102 . C101 . H1011 . 119.104 no C101 . C102 . C103 . 118.9(4) yes C101 . C102 . H1021 . 120.569 no C103 . C102 . H1021 . 120.567 no C102 . C103 . C104 . 119.7(4) yes C102 . C103 . H1031 . 120.132 no C104 . C103 . H1031 . 120.132 no C103 . C104 . C105 . 118.5(5) yes C103 . C104 . H1041 . 120.766 no C105 . C104 . H1041 . 120.769 no N6 . C105 . C104 . 122.2(4) yes N6 . C105 . C106 . 114.7(3) yes C104 . C105 . C106 . 123.1(4) yes N7 . C106 . C105 . 113.1(3) yes N7 . C106 . C107 . 121.2(4) yes C105 . C106 . C107 . 125.7(4) yes C106 . C107 . C108 . 120.3(4) yes C106 . C107 . H1071 . 119.842 no C108 . C107 . H1071 . 119.846 no C107 . C108 . C109 . 117.3(4) yes C107 . C108 . C133 . 121.9(4) yes C109 . C108 . C133 . 120.8(4) yes C108 . C109 . C110 . 119.8(4) yes C108 . C109 . H1091 . 120.097 no C110 . C109 . H1091 . 120.100 no N7 . C110 . C109 . 121.8(3) yes N7 . C110 . C111 . 114.0(3) yes C109 . C110 . C111 . 124.2(3) yes N8 . C111 . C110 . 114.0(3) yes N8 . C111 . C112 . 123.3(3) yes C110 . C111 . C112 . 122.7(3) yes C111 . C112 . C113 . 117.7(4) yes C111 . C112 . H1121 . 121.144 no C113 . C112 . H1121 . 121.141 no C112 . C113 . C114 . 120.1(4) yes C112 . C113 . H1131 . 119.971 no C114 . C113 . H1131 . 119.972 no C113 . C114 . C115 . 118.2(4) yes C113 . C114 . H1141 . 120.882 no C115 . C114 . H1141 . 120.882 no N8 . C115 . C114 . 122.6(3) yes N8 . C115 . C116 . 116.6(3) yes C114 . C115 . C116 . 120.6(3) yes N9 . C116 . C115 . 113.2(3) yes N9 . C116 . C117 . 124.4(3) yes C115 . C116 . C117 . 122.4(3) yes C116 . C117 . C118 . 119.1(4) yes C116 . C117 . H1171 . 120.436 no C118 . C117 . H1171 . 120.435 no C117 . C118 . C119 . 116.6(4) yes C117 . C118 . C126 . 122.6(4) yes C119 . C118 . C126 . 120.8(4) yes C118 . C119 . C120 . 120.8(3) yes C118 . C119 . H1191 . 119.590 no C120 . C119 . H1191 . 119.590 no N9 . C120 . C119 . 121.9(4) yes N9 . C120 . C121 . 114.5(3) yes C119 . C120 . C121 . 123.6(3) yes N10 . C121 . C120 . 114.8(3) yes N10 . C121 . C122 . 122.3(4) yes C120 . C121 . C122 . 122.9(4) yes C121 . C122 . C123 . 118.2(4) yes C121 . C122 . H1221 . 120.914 no C123 . C122 . H1221 . 120.913 no C122 . C123 . C124 . 119.7(4) yes C122 . C123 . H1231 . 120.144 no C124 . C123 . H1231 . 120.148 no C123 . C124 . C125 . 119.3(4) yes C123 . C124 . H1241 . 120.373 no C125 . C124 . H1241 . 120.373 no N10 . C125 . C124 . 121.8(4) yes N10 . C125 . H1251 . 119.096 no C124 . C125 . H1251 . 119.090 no C118 . C126 . C127 . 122.5(5) yes C118 . C126 . C132 . 120.4(4) yes C127 . C126 . C132 . 117.0(5) yes C126 . C127 . C128 . 119.5(7) yes C126 . C127 . H1271 . 120.262 no C128 . C127 . H1271 . 120.263 no C127 . C128 . C129 . 121.2(6) yes C127 . C128 . H1281 . 119.410 no C129 . C128 . H1281 . 119.393 no C128 . C129 . O101 . 111.9(6) yes C128 . C129 . C131 . 119.2(6) yes O101 . C129 . C131 . 128.9(6) yes C129 . O101 . C130 . 109.1(1) yes C129 . O101 . C180 . 109.04(11) yes C130 . O101 . C180 . 140.4(5) yes C129 . C131 . C132 . 120.4(8) yes C129 . C131 . H1311 . 119.824 no C132 . C131 . H1311 . 119.825 no C126 . C132 . C131 . 122.7(6) yes C126 . C132 . H1321 . 118.655 no C131 . C132 . H1321 . 118.659 no C108 . C133 . C134 . 120.4(5) yes C108 . C133 . C138 . 118.1(5) yes C134 . C133 . C138 . 121.5(7) yes C108 . C133 . C184 . 123.1(6) yes C134 . C133 . C184 . 32.0(7) yes C138 . C133 . C184 . 108.9(7) yes C108 . C133 . C188 . 123.2(5) yes C134 . C133 . C188 . 101.0(8) yes C138 . C133 . C188 . 43.1(6) yes C184 . C133 . C188 . 112.7(7) yes C33 . C34 . C35 . 129.6(12) yes C33 . C34 . C84 . 77.1(12) yes C35 . C34 . C84 . 93.6(21) yes C33 . C34 . C85 . 120.4(12) yes C35 . C34 . C85 . 16.1(14) yes C84 . C34 . C85 . 78.1(22) yes C33 . C34 . H341 . 115.165 no C35 . C34 . H341 . 115.200 no C84 . C34 . H341 . 100.952 no C85 . C34 . H341 . 122.274 no C34 . C35 . C36 . 109.7(11) yes C34 . C35 . C84 . 24.2(7) yes C36 . C35 . C84 . 109.6(9) yes C34 . C35 . C85 . 79.4(41) yes C36 . C35 . C85 . 82.7(23) yes C84 . C35 . C85 . 56.3(35) yes C34 . C35 . H351 . 125.103 no C36 . C35 . H351 . 125.170 no C84 . C35 . H351 . 120.063 no C85 . C35 . H351 . 105.779 no C34 . C35 . H851 . 121.347 no C36 . C35 . H851 . 119.904 no C84 . C35 . H851 . 105.288 no C85 . C35 . H851 . 78.055 no H351 . C35 . H851 . 27.781 no C35 . C36 . O2 . 114.2(8) yes C35 . C36 . C37 . 121.0(9) yes O2 . C36 . C37 . 118.3(8) yes C35 . C36 . C85 . 16.1(14) yes O2 . C36 . C85 . 118.9(9) yes C37 . C36 . C85 . 108.3(11) yes C35 . C36 . C87 . 114.1(11) yes O2 . C36 . C87 . 122.0(9) yes C37 . C36 . C87 . 54.6(9) yes C85 . C36 . C87 . 116.6(11) yes C36 . O2 . H2 . 108.853 no C36 . C37 . C38 . 116.2(9) yes C36 . C37 . C87 . 63.3(7) yes C38 . C37 . C87 . 83.1(11) yes C36 . C37 . H371 . 121.876 no C38 . C37 . H371 . 121.890 no C87 . C37 . H371 . 122.569 no C33 . C38 . C37 . 121.1(9) yes C33 . C38 . C88 . 65.9(7) yes C37 . C38 . C88 . 97.2(12) yes C33 . C38 . H381 . 119.447 no C37 . C38 . H381 . 119.439 no C88 . C38 . H381 . 106.759 no C33 . C84 . C34 . 76.3(12) yes C33 . C84 . C35 . 116.2(9) yes C34 . C84 . C35 . 62.2(16) yes C33 . C84 . C85 . 118.8(12) yes C34 . C84 . C85 . 75.0(23) yes C35 . C84 . C85 . 13.4(15) yes C33 . C84 . H341 . 97.892 no C34 . C84 . H341 . 48.954 no C35 . C84 . H341 . 89.558 no C85 . C84 . H341 . 101.829 no C33 . C84 . H841 . 120.582 no C34 . C84 . H841 . 119.116 no C35 . C84 . H841 . 121.492 no C85 . C84 . H841 . 120.576 no H341 . C84 . H841 . 70.262 no C34 . C85 . C35 . 84.5(46) yes C34 . C85 . C36 . 110.5(14) yes C35 . C85 . C36 . 81.2(22) yes C34 . C85 . C84 . 26.9(7) yes C35 . C85 . C84 . 110.3(46) yes C36 . C85 . C84 . 120.7(13) yes C34 . C85 . H351 . 113.465 no C35 . C85 . H351 . 55.047 no C36 . C85 . H351 . 111.811 no C84 . C85 . H351 . 122.352 no C34 . C85 . H851 . 123.292 no C35 . C85 . H851 . 78.876 no C36 . C85 . H851 . 119.669 no C84 . C85 . H851 . 119.679 no H351 . C85 . H851 . 23.885 no C36 . C87 . C37 . 62.1(6) yes C36 . C87 . C88 . 121.3(10) yes C37 . C87 . C88 . 90.7(10) yes C36 . C87 . H871 . 119.331 no C37 . C87 . H871 . 117.668 no C88 . C87 . H871 . 119.338 no C33 . C88 . C38 . 65.7(6) yes C33 . C88 . C87 . 115.9(10) yes C38 . C88 . C87 . 89.0(11) yes C33 . C88 . H881 . 122.066 no C38 . C88 . H881 . 113.947 no C87 . C88 . H881 . 122.061 no C133 . C134 . C135 . 121.7(9) yes C133 . C134 . C184 . 77.2(9) yes C135 . C134 . C184 . 87.5(16) yes C133 . C134 . C185 . 112.3(8) yes C135 . C134 . C185 . 29.0(8) yes C184 . C134 . C185 . 58.6(12) yes C133 . C134 . H1341 . 119.151 no C135 . C134 . H1341 . 119.158 no C184 . C134 . H1341 . 105.793 no C185 . C134 . H1341 . 120.506 no C134 . C135 . C136 . 120.3(10) yes C134 . C135 . C184 . 29.8(7) yes C136 . C135 . C184 . 106.7(9) yes C134 . C135 . C185 . 93.5(16) yes C136 . C135 . C185 . 75.3(10) yes C184 . C135 . C185 . 63.9(13) yes C134 . C135 . H1351 . 119.823 no C136 . C135 . H1351 . 119.835 no C184 . C135 . H1351 . 125.739 no C185 . C135 . H1351 . 101.244 no C135 . C136 . O102 . 121.4(7) yes C135 . C136 . C137 . 118.2(7) yes O102 . C136 . C137 . 120.4(6) yes C135 . C136 . C185 . 33.2(7) yes O102 . C136 . C185 . 117.4(6) yes C137 . C136 . C185 . 111.4(8) yes C135 . C136 . C187 . 102.2(9) yes O102 . C136 . C187 . 116.6(6) yes C137 . C136 . C187 . 48.0(8) yes C185 . C136 . C187 . 123.7(7) yes C136 . O102 . H102 . 108.114 no C136 . C137 . C138 . 122.4(8) yes C136 . C137 . C187 . 62.7(7) yes C138 . C137 . C187 . 96.1(11) yes C136 . C137 . C188 . 98.6(8) yes C138 . C137 . C188 . 38.8(7) yes C187 . C137 . C188 . 57.4(8) yes C136 . C137 . H1371 . 118.815 no C138 . C137 . H1371 . 118.823 no C187 . C137 . H1371 . 111.409 no C188 . C137 . H1371 . 130.782 no C133 . C138 . C137 . 115.8(8) yes C133 . C138 . C188 . 67.8(6) yes C137 . C138 . C188 . 82.2(11) yes C133 . C138 . H1381 . 122.122 no C137 . C138 . H1381 . 122.114 no C188 . C138 . H1381 . 118.866 no C133 . C184 . C134 . 70.9(10) yes C133 . C184 . C135 . 108.1(10) yes C134 . C184 . C135 . 62.7(13) yes C133 . C184 . C185 . 125.4(10) yes C134 . C184 . C185 . 93.3(16) yes C135 . C184 . C185 . 30.7(7) yes C133 . C184 . H1841 . 117.298 no C134 . C184 . H1841 . 107.279 no C135 . C184 . H1841 . 126.821 no C185 . C184 . H1841 . 117.280 no C134 . C185 . C135 . 57.5(11) yes C134 . C185 . C136 . 103.6(8) yes C135 . C185 . C136 . 71.6(9) yes C134 . C185 . C184 . 28.1(7) yes C135 . C185 . C184 . 85.4(15) yes C136 . C185 . C184 . 114.2(9) yes C134 . C185 . H1851 . 126.491 no C135 . C185 . H1851 . 111.325 no C136 . C185 . H1851 . 122.906 no C184 . C185 . H1851 . 122.923 no C136 . C187 . C137 . 69.3(7) yes C136 . C187 . C188 . 115.0(8) yes C137 . C187 . C188 . 79.4(10) yes C136 . C187 . H1871 . 122.506 no C137 . C187 . H1871 . 120.049 no C188 . C187 . H1871 . 122.495 no C133 . C188 . C137 . 103.9(8) yes C133 . C188 . C138 . 69.1(7) yes C137 . C188 . C138 . 59.0(8) yes C133 . C188 . C187 . 125.4(8) yes C137 . C188 . C187 . 43.2(7) yes C138 . C188 . C187 . 102.2(11) yes C133 . C188 . H1881 . 117.298 no C137 . C188 . H1881 . 122.120 no C138 . C188 . H1881 . 99.053 no C187 . C188 . H1881 . 117.309 no P2 . F23 . F33 . 64.9(4) yes P2 . F23 . F36 . 62.4(3) yes F33 . F23 . F36 . 126.7(6) yes P2 . F24 . F34 . 71.4(4) yes P2 . F24 . F35 . 72.1(5) yes F34 . F24 . F35 . 143.3(7) yes P2 . F25 . F33 . 62.1(4) yes P2 . F25 . F35 . 64.0(4) yes F33 . F25 . F35 . 125.0(6) yes P2 . F26 . F34 . 68.8(4) yes P2 . F26 . F36 . 74.6(5) yes F34 . F26 . F36 . 143.1(7) yes P2 . F33 . F23 . 74.8(5) yes P2 . F33 . F25 . 71.3(4) yes F23 . F33 . F25 . 143.4(7) yes P2 . F34 . F24 . 62.9(4) yes P2 . F34 . F26 . 61.5(3) yes F24 . F34 . F26 . 124.0(6) yes P2 . F35 . F24 . 67.3(4) yes P2 . F35 . F25 . 67.4(4) yes F24 . F35 . F25 . 134.4(6) yes P2 . F36 . F23 . 64.2(3) yes P2 . F36 . F26 . 69.2(5) yes F23 . F36 . F26 . 133.4(7) yes O50 . C50 . C51 . 119.9(1) yes O50 . C50 . C52 . 119.9(1) yes C51 . C50 . C52 . 119.9(1) yes O50 . C50 . C500 . 78.5(13) yes C51 . C50 . C500 . 158.9(18) yes C52 . C50 . C500 . 44.9(14) yes O50 . C50 . C510 . 162.6(11) yes C51 . C50 . C510 . 42.8(10) yes C52 . C50 . C510 . 77.3(10) yes C500 . C50 . C510 . 118.8(17) yes C50 . C51 . C510 . 51.0(9) yes C50 . C51 . H511 . 109.484 no C510 . C51 . H511 . 58.487 no C50 . C51 . H512 . 109.451 no C510 . C51 . H512 . 126.789 no H511 . C51 . H512 . 109.476 no C50 . C51 . H513 . 109.479 no C510 . C51 . H513 . 123.589 no H511 . C51 . H513 . 109.489 no H512 . C51 . H513 . 109.448 no C50 . C51 . H5102 . 85.872 no C510 . C51 . H5102 . 62.861 no H511 . C51 . H5102 . 59.808 no H512 . C51 . H5102 . 67.228 no H513 . C51 . H5102 . 164.149 no C50 . C51 . H5103 . 75.593 no C510 . C51 . H5103 . 53.598 no H511 . C51 . H5103 . 65.202 no H512 . C51 . H5103 . 174.009 no H513 . C51 . H5103 . 70.996 no H5102 . C51 . H5103 . 110.629 no C50 . C52 . C500 . 18.7(7) yes C50 . C52 . C510 . 42.8(5) yes C500 . C52 . C510 . 60.5(9) yes C50 . C52 . C520 . 102.7(10) yes C500 . C52 . C520 . 84.0(13) yes C510 . C52 . C520 . 141.0(17) yes C50 . C52 . H521 . 109.454 no C500 . C52 . H521 . 126.052 no C510 . C52 . H521 . 66.696 no C520 . C52 . H521 . 139.326 no C50 . C52 . H522 . 109.503 no C500 . C52 . H522 . 93.796 no C510 . C52 . H522 . 126.822 no C520 . C52 . H522 . 33.901 no H521 . C52 . H522 . 109.536 no C50 . C52 . H523 . 109.432 no C500 . C52 . H523 . 106.997 no C510 . C52 . H523 . 121.938 no C520 . C52 . H523 . 81.527 no H521 . C52 . H523 . 109.411 no C50 . C52 . H5201 . 146.064 no C500 . C52 . H5201 . 130.446 no C510 . C52 . H5201 . 141.734 no C520 . C52 . H5201 . 53.352 no H521 . C52 . H5201 . 86.555 no H522 . C52 . H523 . 109.492 no H522 . C52 . H5201 . 36.823 no H523 . C52 . H5201 . 91.854 no O50 . C500 . C50 . 76.9(13) yes O50 . C500 . C52 . 155.1(15) yes C50 . C500 . C52 . 116.3(20) yes O50 . C500 . C510 . 119.9(1) yes C50 . C500 . C510 . 43.0(13) yes C52 . C500 . C510 . 76.6(11) yes O50 . C500 . C520 . 119.9(1) yes C50 . C500 . C520 . 161.6(15) yes C52 . C500 . C520 . 45.2(11) yes C510 . C500 . C520 . 119.9(1) yes C50 . C510 . C51 . 86.2(12) yes C50 . C510 . C52 . 59.9(9) yes C51 . C510 . C52 . 145.9(13) yes C50 . C510 . C500 . 18.1(6) yes C51 . C510 . C500 . 103.8(9) yes C52 . C510 . C500 . 42.9(6) yes C50 . C510 . H511 . 144.002 no C51 . C510 . H511 . 57.852 no C52 . C510 . H511 . 156.077 no C500 . C510 . H511 . 160.743 no C50 . C510 . H5101 . 127.608 no C51 . C510 . H5101 . 144.854 no C52 . C510 . H5101 . 69.080 no C500 . C510 . H5101 . 109.499 no H511 . C510 . H5101 . 87.625 no C50 . C510 . H5102 . 100.435 no C51 . C510 . H5102 . 46.878 no C52 . C510 . H5102 . 137.479 no C500 . C510 . H5102 . 109.463 no H511 . C510 . H5102 . 54.608 no C50 . C510 . H5103 . 99.163 no C51 . C510 . H5103 . 68.007 no C52 . C510 . H5103 . 110.735 no C500 . C510 . H5103 . 109.482 no H511 . C510 . H5103 . 71.080 no H5101 . C510 . H5102 . 109.457 no H5101 . C510 . H5103 . 109.493 no H5102 . C510 . H5103 . 109.433 no C52 . C520 . C500 . 50.8(8) yes C52 . C520 . H522 . 62.910 no C500 . C520 . H522 . 84.401 no C52 . C520 . H5201 . 63.303 no C500 . C520 . H5201 . 109.439 no H522 . C520 . H5201 . 41.684 no C52 . C520 . H5202 . 144.272 no C500 . C520 . H5202 . 109.463 no H522 . C520 . H5202 . 88.197 no H5201 . C520 . H5202 . 109.455 no C52 . C520 . H5203 . 105.600 no C500 . C520 . H5203 . 109.475 no H522 . C520 . H5203 . 151.023 no H5201 . C520 . H5203 . 109.478 no H5202 . C520 . H5203 . 109.518 no P1 . F1 . F11 . 64.1(4) yes P1 . F1 . F14 . 63.9(3) yes F11 . F1 . F14 . 116.1(7) yes P1 . F2 . F12 . 68.2(4) yes P1 . F2 . F13 . 69.3(5) yes F12 . F2 . F13 . 129.5(8) yes P1 . F3 . F13 . 62.9(3) yes P1 . F3 . F15 . 59.2(3) yes F13 . F3 . F15 . 105.0(6) yes P1 . F4 . F14 . 71.8(5) yes P1 . F4 . F16 . 66.3(4) yes F14 . F4 . F16 . 121.4(8) yes P1 . F5 . F12 . 62.7(3) yes P1 . F5 . F15 . 69.7(5) yes F12 . F5 . F15 . 125.8(8) yes P1 . F6 . F11 . 62.7(4) yes P1 . F6 . F16 . 69.1(4) yes F11 . F6 . F16 . 121.9(8) yes P1 . F11 . F1 . 70.2(4) yes P1 . F11 . F6 . 68.2(4) yes F1 . F11 . F6 . 122.5(8) yes P1 . F12 . F2 . 62.8(3) yes P1 . F12 . F5 . 60.4(3) yes F2 . F12 . F5 . 103.5(6) yes P1 . F13 . F2 . 68.5(4) yes P1 . F13 . F3 . 67.8(4) yes F2 . F13 . F3 . 127.7(8) yes P1 . F14 . F1 . 63.6(4) yes P1 . F14 . F4 . 66.7(4) yes F1 . F14 . F4 . 121.3(7) yes P1 . F15 . F3 . 64.4(4) yes P1 . F15 . F5 . 74.0(5) yes F3 . F15 . F5 . 126.5(9) yes P1 . F16 . F4 . 60.4(3) yes P1 . F16 . F6 . 66.1(4) yes F4 . F16 . F6 . 115.4(6) yes O101 . C130 . H1301 . 109.462 no O101 . C130 . H1302 . 109.468 no H1301 . C130 . H1302 . 109.477 no O101 . C130 . H1303 . 109.465 no H1301 . C130 . H1303 . 109.475 no H1302 . C130 . H1303 . 109.481 no O101 . C180 . H1801 . 109.469 no O101 . C180 . H1802 . 109.499 no H1801 . C180 . H1802 . 109.528 no O101 . C180 . H1803 . 109.427 no H1801 . C180 . H1803 . 109.434 no H1802 . C180 . H1803 . 109.471 no O40 . C40 . C41 . 119.9(1) yes O40 . C40 . C42 . 119.9(1) yes C41 . C40 . C42 . 119.8(1) yes C40 . C41 . H411 . 109.455 no C40 . C41 . H412 . 109.471 no H411 . C41 . H412 . 109.480 no C40 . C41 . H413 . 109.457 no H411 . C41 . H413 . 109.468 no H412 . C41 . H413 . 109.497 no C40 . C42 . H421 . 109.482 no C40 . C42 . H422 . 109.473 no H421 . C42 . H422 . 109.463 no C40 . C42 . H423 . 109.478 no H421 . C42 . H423 . 109.475 no H422 . C42 . H423 . 109.456 no C51 . H511 . C510 . 63.661 no C52 . H522 . C520 . 83.189 no C52 . H522 . H5201 . 80.857 no C520 . H522 . H5201 . 100.320 no C51 . H5102 . C510 . 70.261 no C51 . H5103 . C510 . 58.395 no C52 . H5201 . C520 . 63.345 no C52 . H5201 . H522 . 62.320 no C520 . H5201 . H522 . 37.995 no C34 . H341 . C84 . 30.094 no C35 . H351 . C85 . 19.174 no C35 . H351 . H851 . 76.509 no C85 . H351 . H851 . 57.382 no C35 . H851 . C85 . 23.069 no C35 . H851 . H351 . 75.710 no C85 . H851 . H351 . 98.732 no data_h2 _database_code_depnum_ccdc_archive 'CCDC 259912' _audit_creation_date 02-15-07 _audit_creation_method CRYSTALS_ver_12-03-99 # 7151623 hougenx #========================================================================== _chemical_name_systematic # IUPAC name, in full ; ? ; _chemical_melting_point 'not measured' # choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse' _refine_ls_matrix_type full # choose from 'heavy, direct, difmap, geom' _atom_sites_solution_primary direct # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom # choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed' _refine_ls_hydrogen_treatment noref #**************************************************************************** # General computing #============================================================= _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; #============================================================= _cell_length_a 12.394(7) _cell_angle_alpha 90 _cell_length_b 4.032(4) _cell_angle_beta 90.73(4) _cell_length_c 28.900(16) _cell_angle_gamma 90 _cell_volume 1444.3 _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source 'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 International_Tables_Vol_IV_Table_2.2B 'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997 0.0030 International_Tables_Vol_IV_Table_2.2B 'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 International_Tables_Vol_IV_Table_2.2B 'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 International_Tables_Vol_IV_Table_2.2B _chemical_formula_sum ' C17 H15 N1 O3 ' _chemical_formula_moiety ' C17 H15 N1 O3 ' _chemical_compound_source ; ? ; _chemical_formula_weight 281.31 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 293 _cell_formula_units_Z 4 _exptl_crystal_description ' plate ' _exptl_crystal_colour ' colorless ' _exptl_crystal_size_min 0.03 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_max 0.33 _exptl_crystal_density_diffrn 1.294 _exptl_crystal_density_meas 'not measured' _exptl_crystal_F_000 592.290 _exptl_absorpt_coefficient_mu 0.089 # Sheldrick geometric definitions 0.99 1.00 _diffrn_measurement_device_type ; Enraf Nonius Kappa CCD ; _diffrn_radiation_monochromator graphite _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_structure_solution ; SIR97 (Altomare et al, 1999) ; _diffrn_measurement_method '\f & \w scans' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.99 _exptl_absorpt_correction_T_max 1.00 _diffrn_standards_interval_time 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _diffrn_standards_decay_% 0.00 _diffrn_ambient_temperature 293 _diffrn_reflns_number 5667 _reflns_number_total 2494 _diffrn_reflns_av_R_equivalents 0.14 # Number of reflections with Friedels Law is 2494 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 2546 _diffrn_measured_fraction_theta_max 0.979 _reflns_number_gt 1877 _diffrn_reflns_theta_min 4.31 _diffrn_reflns_theta_max 25.01 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -3 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _reflns_limit_h_min -14 _reflns_limit_h_max 14 _reflns_limit_k_min 0 _reflns_limit_k_max 4 _reflns_limit_l_min 0 _reflns_limit_l_max 34 _refine_diff_density_min -0.20 _refine_diff_density_max 0.24 _reflns_threshold_expression >1.00\s(I) _refine_ls_number_reflns 1877 _refine_ls_number_parameters 191 _refine_ls_R_factor_gt 0.0725 _refine_ls_wR_factor_ref 0.0579 _refine_ls_goodness_of_fit_ref 1.0558 _refine_ls_shift/su_max 0.000378 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 1.55 1.26 1.46 0.447 0.363 ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 ## -------------------REFERENCES ----------------------## ## Insert your own references - in alphabetic order _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C., Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. and Spagna, R. (1999) SIR97: a new tool for crystal structure determination and refinement.J. App. Cryst. 32, 115-119 COLLECT Software, Nonius BV 1997-2001) Otwinowski, Z. & Minor, W. (1996), Processing of X-ray Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper R.I. (2001) CRYSTALS Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical Crystallography Laboratory, OXFORD, UK. ; # Uequiv = arithmetic mean of Ui # i.e. Ueqiv = (U1+U2+U3)/3 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_occupancy _atom_site_adp_type O1 O 0.6830(2) -0.4135(7) 0.52155(7) 0.1126 1.0000 Uani C1 C 0.7284(3) -0.2450(9) 0.4933(1) 0.0826 1.0000 Uani C2 C 0.8464(3) -0.1803(12) 0.49621(13) 0.1209 1.0000 Uani C3 C 0.6671(2) -0.1034(7) 0.45362(8) 0.0660 1.0000 Uani N1 N 0.72333(15) 0.0678(6) 0.42247(6) 0.0616 1.0000 Uani C4 C 0.5569(2) -0.1489(8) 0.4498(1) 0.0748 1.0000 Uani C5 C 0.5030(2) -0.0162(8) 0.4128(1) 0.0784 1.0000 Uani C6 C 0.5595(2) 0.1605(8) 0.38059(9) 0.0717 1.0000 Uani C7 C 0.66977(19) 0.1952(7) 0.38622(8) 0.0594 1.0000 Uani C8 C 0.7333(2) 0.3845(8) 0.35164(8) 0.0637 1.0000 Uani O2 O 0.68696(14) 0.5176(6) 0.31924(6) 0.0845 1.0000 Uani C9 C 0.85063(19) 0.3980(7) 0.35781(8) 0.0631 1.0000 Uani C10 C 0.9118(2) 0.5705(7) 0.32937(8) 0.0607 1.0000 Uani C11 C 1.02854(19) 0.5961(7) 0.32991(7) 0.0575 1.0000 Uani C12 C 1.0937(2) 0.4735(7) 0.36541(8) 0.0685 1.0000 Uani C13 C 1.2035(2) 0.4898(8) 0.36315(8) 0.0733 1.0000 Uani C14 C 1.2520(2) 0.6281(7) 0.32497(8) 0.0624 1.0000 Uani C15 C 1.1904(2) 0.7547(7) 0.28967(8) 0.0632 1.0000 Uani C16 C 1.0795(2) 0.7409(7) 0.29294(8) 0.0618 1.0000 Uani O3 O 1.36202(14) 0.6215(6) 0.32529(6) 0.0799 1.0000 Uani C17 C 1.4150(2) 0.7652(9) 0.28687(9) 0.0825 1.0000 Uani H21 H 0.8680(3) -0.0364(12) 0.46969(13) 0.1395 1.0000 Uiso H22 H 0.8638(3) -0.0649(12) 0.52601(13) 0.1395 1.0000 Uiso H23 H 0.8868(3) -0.3948(12) 0.49485(13) 0.1395 1.0000 Uiso H41 H 0.5173(2) -0.2773(8) 0.4739(1) 0.0853 1.0000 Uiso H51 H 0.4233(2) -0.0478(8) 0.4092(1) 0.0893 1.0000 Uiso H61 H 0.5215(2) 0.2624(8) 0.35338(9) 0.0820 1.0000 Uiso H91 H 0.88533(19) 0.2736(7) 0.38397(8) 0.0723 1.0000 Uiso H101 H 0.8728(2) 0.6986(7) 0.30468(8) 0.0694 1.0000 Uiso H121 H 1.0594(2) 0.3695(7) 0.39298(8) 0.0793 1.0000 Uiso H131 H 1.2489(2) 0.4009(8) 0.38918(8) 0.0850 1.0000 Uiso H151 H 1.2250(2) 0.8550(7) 0.26192(8) 0.0719 1.0000 Uiso H161 H 1.0344(2) 0.8400(7) 0.26754(8) 0.0699 1.0000 Uiso H171 H 1.4949(2) 0.7449(9) 0.29138(9) 0.0954 1.0000 Uiso H172 H 1.3950(2) 1.0048(9) 0.28426(9) 0.0954 1.0000 Uiso H173 H 1.3926(2) 0.6465(9) 0.25793(9) 0.0954 1.0000 Uiso 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 O1 0.1288(19) 0.134(2) 0.0755(13) 0.0280(15) 0.0109(13) -0.0160(17) C1 0.099(2) 0.087(2) 0.0615(16) 0.0043(17) 0.0039(16) -0.0042(19) C2 0.100(3) 0.150(4) 0.112(3) 0.049(3) -0.029(2) -0.011(3) C3 0.0727(17) 0.0697(18) 0.0556(14) -0.0085(14) 0.0086(12) -0.0047(15) N1 0.0606(12) 0.0691(15) 0.0553(11) -0.0060(11) 0.004(1) 0.0027(11) C4 0.0750(18) 0.081(2) 0.0692(16) -0.0134(16) 0.0156(14) -0.0129(16) C5 0.0584(15) 0.091(2) 0.0864(19) -0.0160(18) 0.0055(15) -0.0075(15) C6 0.0619(16) 0.084(2) 0.0698(16) -0.0102(16) -0.0016(13) 0.0031(15) C7 0.0581(15) 0.0670(18) 0.0531(13) -0.0109(13) 0.0040(11) 0.0060(13) C8 0.0645(15) 0.0759(19) 0.0506(13) -0.0063(14) 0.0006(12) 0.0096(14) O2 0.0739(12) 0.1149(18) 0.0646(11) 0.0138(12) -0.0042(9) 0.0135(12) C9 0.0630(15) 0.0729(18) 0.0534(13) 0.0018(14) 0.0022(12) 0.0045(14) C10 0.0643(15) 0.0673(17) 0.0503(12) -0.0019(13) 0.0001(11) 0.0060(14) C11 0.0642(15) 0.0610(16) 0.0473(12) -0.0009(12) -0.0003(11) -0.0000(13) C12 0.0725(17) 0.087(2) 0.0458(12) 0.0142(14) 0.0014(11) -0.0047(15) C13 0.0687(17) 0.097(2) 0.0545(14) 0.0166(15) -0.0095(12) 0.0003(16) C14 0.0646(15) 0.0693(18) 0.0531(13) 0.0015(13) -0.0029(12) -0.0034(14) C15 0.0715(16) 0.0685(18) 0.0497(13) 0.0059(13) 0.0023(12) -0.0059(14) C16 0.0683(16) 0.0661(17) 0.0508(13) 0.0057(13) -0.0040(11) -0.0008(14) O3 0.0603(11) 0.1098(16) 0.0695(11) 0.0157(12) 0.0002(8) -0.0011(11) C17 0.0676(17) 0.100(2) 0.0800(18) 0.0129(18) 0.0109(14) 0.0004(17) _refine_ls_extinction_coef 193.8(522) _refine_ls_extinction_method 'Larson 1970 Crystallographic Computing eq 22' loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 . C1 . 1.206(3) yes C1 . C2 . 1.487(4) yes C1 . C3 . 1.483(4) yes C2 . H21 . 1.000 no C2 . H22 . 1.000 no C2 . H23 . 1.000 no C3 . N1 . 1.337(3) yes C3 . C4 . 1.382(4) yes N1 . C7 . 1.336(3) yes C4 . C5 . 1.363(4) yes C4 . H41 . 1.000 no C5 . C6 . 1.372(4) yes C5 . H51 . 1.000 no C6 . C7 . 1.381(3) yes C6 . H61 . 1.000 no C7 . C8 . 1.491(4) yes C8 . O2 . 1.217(3) yes C8 . C9 . 1.464(3) yes C9 . C10 . 1.323(3) yes C9 . H91 . 1.000 no C10 . C11 . 1.451(3) yes C10 . H101 . 1.000 no C11 . C12 . 1.389(3) yes C11 . C16 . 1.378(3) yes C12 . C13 . 1.365(3) yes C12 . H121 . 1.000 no C13 . C14 . 1.381(3) yes C13 . H131 . 1.000 no C14 . C15 . 1.366(3) yes C14 . O3 . 1.363(3) yes C15 . C16 . 1.380(3) yes C15 . H151 . 1.000 no C16 . H161 . 1.000 no O3 . C17 . 1.421(3) yes C17 . H171 . 1.000 no C17 . H172 . 1.000 no C17 . H173 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 . C1 . C2 . 121.9(3) yes O1 . C1 . C3 . 120.1(3) yes C2 . C1 . C3 . 118.0(3) yes C1 . C2 . H21 . 109.33(18) no C1 . C2 . H22 . 109.3(2) no H21 . C2 . H22 . 109.476 no C1 . C2 . H23 . 109.7(2) no H21 . C2 . H23 . 109.476 no H22 . C2 . H23 . 109.476 no C1 . C3 . N1 . 117.0(2) yes C1 . C3 . C4 . 120.4(3) yes N1 . C3 . C4 . 122.6(3) yes C3 . N1 . C7 . 117.9(2) yes C3 . C4 . C5 . 118.9(3) yes C3 . C4 . H41 . 120.50(18) no C5 . C4 . H41 . 120.56(17) no C4 . C5 . C6 . 119.2(3) yes C4 . C5 . H51 . 120.42(17) no C6 . C5 . H51 . 120.40(17) no C5 . C6 . C7 . 119.0(3) yes C5 . C6 . H61 . 120.50(17) no C7 . C6 . H61 . 120.46(17) no N1 . C7 . C6 . 122.3(3) yes N1 . C7 . C8 . 117.5(2) yes C6 . C7 . C8 . 120.2(2) yes C7 . C8 . O2 . 119.6(2) yes C7 . C8 . C9 . 118.0(2) yes O2 . C8 . C9 . 122.4(2) yes C8 . C9 . C10 . 121.3(2) yes C8 . C9 . H91 . 119.37(15) no C10 . C9 . H91 . 119.31(15) no C9 . C10 . C11 . 127.6(2) yes C9 . C10 . H101 . 116.10(15) no C11 . C10 . H101 . 116.30(14) no C10 . C11 . C12 . 123.6(2) yes C10 . C11 . C16 . 119.3(2) yes C12 . C11 . C16 . 117.1(2) yes C11 . C12 . C13 . 121.2(2) yes C11 . C12 . H121 . 119.26(15) no C13 . C12 . H121 . 119.51(15) no C12 . C13 . C14 . 120.2(2) yes C12 . C13 . H131 . 119.87(15) no C14 . C13 . H131 . 119.98(15) no C13 . C14 . C15 . 120.2(2) yes C13 . C14 . O3 . 115.6(2) yes C15 . C14 . O3 . 124.2(2) yes C14 . C15 . C16 . 118.8(2) yes C14 . C15 . H151 . 120.59(15) no C16 . C15 . H151 . 120.60(14) no C11 . C16 . C15 . 122.5(2) yes C11 . C16 . H161 . 118.76(15) no C15 . C16 . H161 . 118.77(14) no C14 . O3 . C17 . 117.3(2) yes O3 . C17 . H171 . 109.35(14) no O3 . C17 . H172 . 109.64(17) no H171 . C17 . H172 . 109.476 no O3 . C17 . H173 . 109.41(15) no H171 . C17 . H173 . 109.476 no H172 . C17 . H173 . 109.476 no