# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 186/1390 data_global _audit_creation_date ? _audit_creation_method 'PARSTCIF' _audit_update_record ? # SUBMISSION DETAILS _publ_contact_author_name 'Prof. A. R. Chakravarty' _publ_contact_author_address ; Department of Inorganic and Physical Chemistry Indian Institute of Science Bangalore - 560 012 INDIA. ; _publ_contact_author_email 'arc@ipc.iisc.ernet.in' _publ_contact_author_fax '011-080-3341683' _publ_contact_author_phone '011-080-3092533' _publ_contact_letter ; Date Prof.A. G. Orpen Scientific Editor, The Royal Society of Chemistry, Thomas Graham House, Science Park, Milton Road, Cambridge, UK CB4 0EF Dear Prof. Orpen Attached is a mauscript with the aftermentioned title and authors, submitted for publication in Dalton Transactions. The hard copy material is being sent along with the manuscript. Yours Sicerely A. R. Chakravarty ; _publ_requested_journal 'JCS. Dalton Trans.' _publ_requested_category 'Full Paper' _publ_requested_coeditor_name ? # AUTHOR LIST loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Prof. A. R. Chakravarty' ? ; Department of Inorganic and Physical Chemistry Indian Institute of Science Bangalore - 560 012 INDIA. ; _publ_section_title ; ...... ; _publ_section_title_footnote ; ...... ; # TEXT _publ_section_abstract ; ...... ; _publ_section_comment ; ...... ; _publ_section_acknowledgements ; ...... ; _publ_section_references ; Nardelli, M.(1983). Comput. Chem. 7, 95-98. Nardelli, M.(1991). PARSTCIF. Program for Creating a CIF from the Output of PARST. University of Parma, Italy. Nardelli, M.(1995). J. Appl. Cryst. 28, 659. ; _publ_section_figure_captions ; ...... ; _publ_section_exptl_prep ; ...... ; _publ_section_exptl_refinement ; ...... ; _computing_data_collection 'ENRAF-NONIUS CAD4 (1989)' _computing_cell_refinement 'ENRAF-NONIUS CAD4 (1989)' _computing_data_reduction 'LOCAL PROGRAM' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'ZORTEP (Zsolnai, 1997)' _computing_publication_material ; PARST (Nardelli, 1983, 1995); PARSTCIF (Nardelli, 1991) ; #-------------------------- data section of block --------------------------- data_(I) # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source # # symbol number description f' f'' source # 'Cu' 8 'Copper ' -1.9646 0.5888 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'N ' 16 'Nitrogen ' 0.0311 0.0180 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'O ' 24 'Oxygen ' 0.0492 0.0322 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'C ' 160 'Carbon ' 0.0181 0.0091 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'P ' 4 'Phosphorus ' 0.2955 0.4335 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'F ' 24 'Fluorine ' 0.0727 0.0534 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'H ' 180 'Hydrogen ' 0.0000 0.0000 'Int. Tab. C, 4.2.6.8, 6.1.1.4' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_type_symbol _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_group # # Table of coordinates # -------------------- # #label x/a y/b z/c Ueq tmf typ calc sof dis Cu1 0.2326(1) 0.19824(8) 0.44770(6) 0.0580(5) Uani Cu . . . Cu2 0.0816(1) 0.34509(8) 0.37915(6) 0.0605(5) Uani Cu . . . N11 0.4182(10) 0.1660(5) 0.4721(4) 0.0802(39) Uani N . . . N12 0.2069(9) 0.0873(5) 0.4245(5) 0.0813(40) Uani N . . . N21 0.0193(10) 0.4638(6) 0.3561(4) 0.0822(40) Uani N . . . N22 -0.0731(9) 0.3112(6) 0.3261(4) 0.0735(36) Uani N . . . O11 0.2843(7) 0.2303(4) 0.3628(3) 0.0738(29) Uani O . . . O12 0.2628(6) 0.2924(4) 0.4884(3) 0.0654(27) Uani O . . . O13 0.0452(7) 0.2091(4) 0.4553(3) 0.0746(33) Uani O . . . O21 0.2072(7) 0.3335(4) 0.3206(3) 0.0704(31) Uani O . . . O22 0.2190(6) 0.3878(4) 0.4293(3) 0.0648(26) Uani O . . . O23 -0.0196(6) 0.3289(4) 0.4456(3) 0.0604(27) Uani O . . . C1 0.5189(12) 0.2154(9) 0.4480(7) 0.1282(79) Uani C . . . C2 0.4315(14) 0.1694(8) 0.5337(5) 0.1086(67) Uani C . . . C3A 0.4195(27) 0.0776(16) 0.4690(11) 0.1175(67) Uiso C . . . C3B 0.4474(25) 0.0944(15) 0.4435(11) 0.1356(77) Uiso C . . . C4A 0.3379(25) 0.0460(15) 0.4451(12) 0.183(11) Uiso C . . . C4B 0.3377(22) 0.0588(13) 0.4094(10) 0.1278(78) Uiso C . . . C5 0.1161(15) 0.0488(8) 0.4617(6) 0.1054(61) Uani C . . . C6 0.1529(17) 0.0781(8) 0.3666(6) 0.1365(80) Uani C . . . C7 -0.0422(16) 0.2496(13) 0.2887(7) 0.0665(39) Uani C . . . C8 -0.1883(13) 0.2872(10) 0.3528(6) 0.0565(39) Uani C . . . C9A -0.0787(29) 0.4609(16) 0.3095(12) 0.0699(43) Uiso C . . . C9B -0.1173(28) 0.4445(18) 0.3254(12) 0.0778(49) Uiso C . . . C10A -0.0833(19) 0.3748(11) 0.2842(8) 0.0833(52) Uiso C . . . C10B -0.1521(45) 0.3924(30) 0.3166(20) 0.0865(55) Uiso C . . . C11 -0.0204(13) 0.5073(7) 0.4052(6) 0.0763(48) Uani C . . . C12 0.1209(15) 0.5043(8) 0.3281(7) 0.1179(69) Uani C . . . C13 0.2874(11) 0.2787(6) 0.3246(5) 0.0584(40) Uani C . . . C14 0.3875(9) 0.2727(6) 0.2812(4) 0.0618(41) Uani C . . . C15 0.4093(11) 0.3310(7) 0.2450(4) 0.0628(42) Uani C . . . C16 0.5025(12) 0.3254(7) 0.2053(4) 0.0794(52) Uani C . . . C17 0.5743(12) 0.2598(9) 0.1991(5) 0.0762(55) Uani C . . . C18 0.5524(12) 0.2017(7) 0.2367(5) 0.0815(50) Uani C . . . C19 0.4615(11) 0.2081(7) 0.2767(5) 0.0711(45) Uani C . . . C20 0.6718(13) 0.2517(9) 0.1537(5) 0.1049(64) Uani C . . . C21 0.2617(9) 0.3616(6) 0.4750(5) 0.0592(41) Uani C . . . C22 0.3167(9) 0.4153(6) 0.5177(5) 0.0584(39) Uani C . . . C23 0.3268(10) 0.4906(6) 0.5076(5) 0.0760(46) Uani C . . . C24 0.3808(11) 0.5406(7) 0.5471(6) 0.0836(53) Uani C . . . C25 0.4250(11) 0.5148(7) 0.5979(6) 0.0797(56) Uani C . . . C26 0.4137(11) 0.4392(8) 0.6088(5) 0.0943(56) Uani C . . . C27 0.3624(11) 0.3886(6) 0.5693(5) 0.0738(47) Uani C . . . C28 0.4863(13) 0.5688(7) 0.6399(6) 0.1166(69) Uani C . . . C29 -0.0225(10) 0.2643(7) 0.4695(4) 0.0967(16) Uani C . . . C30 -0.1103(9) 0.2562(6) 0.5173(4) 0.1878(62) Uani C . . . C31 -0.1245(11) 0.1899(7) 0.5448(5) 0.2260(70) Uani C . . . C32 -0.2089(12) 0.1852(7) 0.5887(5) 0.2496(92) Uani C . . . C33 -0.2782(12) 0.2450(9) 0.6074(4) 0.2728(94) Uani C . . . C34 -0.2608(12) 0.3110(9) 0.5798(5) 0.315(13) Uani C . . . C35 -0.1819(11) 0.3179(6) 0.5357(5) 0.318(13) Uani C . . . C36 -0.3690(13) 0.2382(9) 0.6557(5) 0.109(11) Uani C . . . P1 0.7380(4) 0.0122(3) 0.3541(2) 0.1138(30) Uani P . . . F1 0.8570(11) -0.0304(7) 0.3804(5) 0.1779(94) Uani F . . . F2 0.6192(12) 0.0518(8) 0.3295(6) 0.191(12) Uani F . . . F3 0.6594(15) -0.0086(9) 0.4038(6) 0.272(15) Uani F . . . F4 0.7103(17) -0.0580(9) 0.3234(8) 0.269(17) Uani F . . . F5 0.7804(18) 0.0801(8) 0.3812(10) 0.317(18) Uani F . . . F6 0.8095(21) 0.0303(14) 0.3038(8) 0.329(22) Uani F . . . H1A 0.5024(66) 0.2670(12) 0.4580(41) 0.1923(0) Uiso H . . . H1B 0.5161(76) 0.2104(50) 0.4080(8) 0.1923(0) Uiso H . . . H1C 0.6035(16) 0.2007(43) 0.4626(38) 0.1923(0) Uiso H . . . H2A 0.3603(52) 0.1429(47) 0.5498(5) 0.1629(0) Uiso H . . . H2B 0.4306(95) 0.2211(9) 0.5456(6) 0.1629(0) Uiso H . . . H2C 0.5122(46) 0.1463(49) 0.5457(6) 0.1629(0) Uiso H . . . H5A 0.1471(54) 0.0538(50) 0.4999(7) 0.1763(0) Uiso H . . . H5B 0.1108(78) -0.0037(14) 0.4520(28) 0.1763(0) Uiso H . . . H5C 0.0313(28) 0.0714(39) 0.4575(32) 0.1763(0) Uiso H . . . H6A 0.2088(65) 0.1029(61) 0.3410(8) 0.2034(0) Uiso H . . . H6B 0.0675(51) 0.1001(62) 0.3639(14) 0.2034(0) Uiso H . . . H7A 0.0441(64) 0.2564(52) 0.2754(55) 0.2742(0) Uiso H . . . H7B -0.1036(99) 0.2491(58) 0.2576(36) 0.2742(0) Uiso H . . . H7C -0.047(16) 0.2026(15) 0.3086(20) 0.2742(0) Uiso H . . . H8A -0.2159(65) 0.3258(28) 0.3780(36) 0.1918(0) Uiso H . . . H8B -0.1706(33) 0.2416(36) 0.3734(40) 0.1918(0) Uiso H . . . H8C -0.2561(37) 0.2780(65) 0.3250(7) 0.1918(0) Uiso H . . . H11A 0.0545(20) 0.5169(46) 0.4292(20) 0.1581(0) Uiso H . . . H11B -0.0833(70) 0.4788(23) 0.4253(23) 0.1581(0) Uiso H . . . H11C -0.0582(84) 0.5543(24) 0.3932(6) 0.1581(0) Uiso H . . . H12A 0.1910(54) 0.5152(59) 0.3544(13) 0.2047(0) Uiso H . . . H12B 0.0863(34) 0.5507(34) 0.3131(45) 0.2047(0) Uiso H . . . H12C 0.1527(83) 0.4739(30) 0.2982(32) 0.2047(0) Uiso H . . . H15 0.3602(11) 0.3749(7) 0.2474(4) 0.0839(0) Uiso H . . . H16 0.5178(12) 0.3665(7) 0.1822(4) 0.0934(0) Uiso H . . . H18 0.6009(12) 0.1575(7) 0.2346(5) 0.1038(0) Uiso H . . . H19 0.4492(11) 0.1683(7) 0.3013(5) 0.0916(0) Uiso H . . . H20A 0.7531(32) 0.2740(53) 0.1659(18) 0.1768(0) Uiso H . . . H20B 0.6397(47) 0.2768(50) 0.1204(14) 0.1768(0) Uiso H . . . H20C 0.6849(78) 0.1991(9) 0.1458(*) 0.1768(0) Uiso H . . . H23 0.2966(10) 0.5094(6) 0.4733(5) 0.0753(0) Uiso H . . . H24 0.3866(11) 0.5917(7) 0.5386(6) 0.0953(0) Uiso H . . . H26 0.4413(11) 0.4210(8) 0.6437(5) 0.0978(0) Uiso H . . . H27 0.3587(11) 0.3374(6) 0.5775(5) 0.0853(0) Uiso H . . . H28A 0.4809(81) 0.5480(24) 0.6769(7) 0.1574(0) Uiso H . . . H28B 0.4410(59) 0.6162(18) 0.6381(28) 0.1574(0) Uiso H . . . H28C 0.5761(28) 0.5766(42) 0.6315(24) 0.1574(0) Uiso H . . . H31 -0.0776(11) 0.1476(7) 0.5342(5) 0.0912(0) Uiso H . . . H32 -0.2187(12) 0.1388(7) 0.6063(5) 0.1003(0) Uiso H . . . H34 -0.3052(12) 0.3535(9) 0.5916(5) 0.1132(0) Uiso H . . . H35 -0.1754(11) 0.3642(6) 0.5176(5) 0.0885(0) Uiso H . . . H36A -0.3341(53) 0.2023(45) 0.6823(22) 0.1749(0) Uiso H . . . H36B -0.4530(33) 0.2214(57) 0.6420(8) 0.1749(0) Uiso H . . . H36C -0.3774(80) 0.2864(16) 0.6735(27) 0.1749(0) Uiso H . . . 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 #label U11 U22 U33 U23 U13 U12 Cu1 0.0623(10) 0.0454(8) 0.0665(9) 0.0028(8) 0.0050(7) 0.0025(7) Cu2 0.0636(10) 0.0649(10) 0.0534(8) 0.0060(8) 0.0066(7) 0.0064(7) N11 0.0961(78) 0.0481(57) 0.0959(76) -0.0007(55) -0.0036(58) 0.0168(49) N12 0.0640(62) 0.0541(57) 0.1268(89) -0.0096(60) 0.0174(60) -0.0001(44) N21 0.0879(72) 0.0740(68) 0.0850(69) 0.0261(59) 0.0091(57) 0.0155(53) N22 0.0717(65) 0.0896(70) 0.0594(55) 0.0026(54) 0.0038(47) 0.0070(52) O11 0.0935(57) 0.0613(47) 0.0680(46) 0.0120(41) 0.0242(41) 0.0034(39) O12 0.0806(50) 0.0442(46) 0.0708(46) -0.0070(36) -0.0060(37) -0.0008(33) O13 0.0648(49) 0.0647(51) 0.0954(57) -0.0208(43) 0.0215(41) 0.0007(38) O21 0.0734(50) 0.0735(50) 0.0649(45) 0.0113(40) 0.0130(37) 0.0125(40) O22 0.0699(48) 0.0563(45) 0.0681(46) 0.0098(38) -0.0004(38) 0.0024(33) O23 0.0669(46) 0.0565(44) 0.0582(41) 0.0062(37) 0.0103(34) 0.0071(32) C1 0.071(10) 0.162(15) 0.152(14) 0.021(12) 0.014(10) -0.021(9) C2 0.112(12) 0.122(13) 0.091(10) 0.007(9) -0.013(8) 0.022(9) C5 0.153(14) 0.074(9) 0.128(12) 0.023(9) 0.035(10) -0.013(9) C6 0.207(17) 0.088(11) 0.113(12) -0.040(9) 0.017(12) -0.059(11) C7 0.120(14) 0.295(27) 0.132(14) -0.110(17) -0.018(11) 0.018(15) C8 0.084(11) 0.199(18) 0.099(10) 0.008(11) -0.014(9) -0.047(10) C11 0.121(11) 0.081(9) 0.115(11) -0.028(9) 0.008(9) 0.014(8) C12 0.152(15) 0.099(12) 0.162(15) 0.064(11) 0.054(12) 0.040(10) C13 0.0797(82) 0.0544(70) 0.0658(74) 0.0089(58) 0.0073(62) 0.0013(57) C14 0.0551(67) 0.0728(74) 0.0417(55) -0.0115(54) 0.0019(49) -0.0040(52) C15 0.0776(79) 0.0763(77) 0.0565(64) -0.0039(62) 0.0114(58) -0.0057(59) C16 0.0946(93) 0.0844(89) 0.0555(67) -0.0055(62) 0.0196(63) -0.0136(68) C17 0.081(9) 0.107(11) 0.063(7) -0.027(8) 0.022(6) -0.011(8) C18 0.0846(89) 0.0799(87) 0.0966(93) -0.0161(83) 0.0283(75) 0.0042(69) C19 0.0866(86) 0.0689(80) 0.0742(76) -0.0076(66) 0.0162(66) -0.0016(66) C20 0.115(12) 0.142(13) 0.100(10) -0.031(10) 0.060(9) -0.013(10) C21 0.0501(64) 0.0488(68) 0.0769(76) -0.0032(60) 0.0129(55) 0.0026(46) C22 0.0543(66) 0.0540(67) 0.0774(77) -0.0024(61) 0.0065(54) -0.0043(48) C23 0.0759(76) 0.0428(64) 0.0697(72) -0.0055(55) 0.0046(56) 0.0004(49) C24 0.0796(86) 0.0643(78) 0.0958(96) -0.0238(76) 0.0242(74) -0.0105(62) C25 0.0697(79) 0.0747(90) 0.0841(90) -0.0226(77) 0.0013(67) -0.0028(60) C26 0.0954(93) 0.0885(99) 0.0597(76) 0.0007(70) -0.0122(66) -0.0012(68) C27 0.0877(82) 0.0488(68) 0.0766(79) 0.0026(64) -0.0021(65) -0.0016(56) C28 0.092(10) 0.089(10) 0.134(12) -0.043(9) 0.000(8) -0.015(7) C29 0.0559(68) 0.0638(76) 0.0577(66) -0.0057(61) -0.0015(51) -0.0062(54) C30 0.0508(65) 0.0700(74) 0.0543(61) 0.0073(56) 0.0012(47) 0.0039(50) C31 0.0824(83) 0.0656(78) 0.0811(80) 0.0125(66) 0.0188(65) 0.0004(60) C32 0.0905(91) 0.0830(95) 0.0784(83) 0.0284(74) 0.0220(70) -0.0039(69) C33 0.078(9) 0.118(12) 0.044(7) 0.008(8) 0.005(6) 0.003(8) C34 0.100(10) 0.118(12) 0.067(8) -0.006(8) 0.025(7) 0.026(8) C35 0.0929(88) 0.0580(75) 0.0717(74) 0.0101(59) 0.0217(66) 0.0072(57) C36 0.109(11) 0.175(15) 0.067(8) 0.030(9) 0.020(8) 0.012(10) P1 0.1138(30) 0.0913(31) 0.0852(26) -0.0084(25) 0.0058(25) 0.0092(24) F1 0.178(9) 0.193(12) 0.188(10) -0.055(9) -0.057(8) 0.085(8) F2 0.191(12) 0.276(15) 0.211(12) 0.076(11) -0.009(10) 0.121(11) F3 0.272(15) 0.254(17) 0.230(14) 0.130(13) 0.135(13) 0.089(13) F4 0.269(17) 0.195(14) 0.343(20) -0.143(16) -0.166(16) 0.076(13) F5 0.317(18) 0.170(12) 0.449(30) -0.141(17) -0.133(20) -0.009(12) F6 0.329(22) 0.378(28) 0.259(18) 0.100(20) 0.178(18) 0.046(20) # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 N11 2.06(1) . . no Cu1 N12 2.056(9) . . no Cu1 O11 2.190(7) . . no Cu1 O12 1.951(7) . . no Cu1 O13 1.948(7) . . no Cu2 N21 2.26(1) . . no Cu2 N22 2.089(9) . . no Cu2 O21 1.945(7) . . no Cu2 O22 1.973(7) . . no Cu2 O23 1.948(7) . . no N11 C1 1.49(1) . . no N11 C2 1.47(1) . . no N11 C3A 1.57(2) . . no N11 C3B 1.48(2) . . no N12 C4A 1.60(2) . . no N12 C4B 1.49(2) . . no N12 C5 1.48(1) . . no N12 C6 1.48(1) . . no N21 C9A 1.48(3) . . no N21 C9B 1.60(3) . . no N21 C11 1.47(1) . . no N21 C12 1.45(1) . . no N22 C7 1.45(2) . . no N22 C8 1.43(1) . . no N22 C10A 1.51(2) . . no N22 C10B 1.66(5) . . no O11 C13 1.25(1) . . no O12 C21 1.27(1) . . no O13 C29 1.25(1) . . no O21 C13 1.27(1) . . no O22 C21 1.25(1) . . no O23 C29 1.28(1) . . no C1 H1A 0.96(3) . . no C1 H1B 0.96(2) . . no C1 H1C 0.96(4) . . no C2 H2A 0.96(6) . . no C2 H2B 0.96(2) . . no C2 H2C 0.96(5) . . no C3A C3B 0.74(3) . . no C3A C4A 1.14(3) . . no C3A C4B 1.66(3) . . no C3B C4A 1.42(3) . . no C3B C4B 1.51(3) . . no C4A C4B 0.88(3) . . no C5 H5A 0.96(2) . . no C5 H5B 0.96(3) . . no C5 H5C 0.96(4) . . no C6 H6A 0.96(6) . . no C6 H6B 0.96(6) . . no C6 H6C 0.96(2) . . no C7 H7A 0.96(8) . . no C7 H7B 0.96(9) . . no C7 H7C 0.96(4) . . no C8 H8A 0.96(7) . . no C8 H8B 0.96(7) . . no C8 H8C 0.96(3) . . no C9A C9B 0.63(4) . . no C9A C10A 1.64(3) . . no C9A C10B 1.44(5) . . no C9B C10A 1.62(3) . . no C9B C10B 1.01(6) . . no C10A C10B 1.11(5) . . no C11 H11A 0.96(3) . . no C11 H11B 0.96(6) . . no C11 H11C 0.96(5) . . no C12 H12A 0.96(5) . . no C12 H12B 0.96(6) . . no C12 H12C 0.96(7) . . no C13 C14 1.49(1) . . no C14 C15 1.37(1) . . no C14 C19 1.38(1) . . no C15 C16 1.37(1) . . no C15 H15 0.93(1) . . no C16 C17 1.39(1) . . no C16 H16 0.93(1) . . no C17 C18 1.39(1) . . no C17 C20 1.51(1) . . no C18 C19 1.36(1) . . no C18 H18 0.93(1) . . no C19 H19 0.93(1) . . no C20 H20A 0.96(5) . . no C20 H20B 0.96(5) . . no C20 H20C 0.96(2) . . no C21 C22 1.49(1) . . no C22 C23 1.36(1) . . no C22 C27 1.39(1) . . no C23 C24 1.40(1) . . no C23 H23 0.93(1) . . no C24 C25 1.36(1) . . no C24 H24 0.93(1) . . no C25 C26 1.37(1) . . no C25 C28 1.51(1) . . no C26 C27 1.39(1) . . no C26 H26 0.93(1) . . no C27 H27 0.93(1) . . no C28 H28A 0.96(2) . . no C28 H28B 0.96(4) . . no C28 H28C 0.96(3) . . no C29 C30 1.49(1) . . no C30 C31 1.36(1) . . no C30 C35 1.40(1) . . no C31 C32 1.38(1) . . no C31 H31 0.93(1) . . no C32 C33 1.36(1) . . no C32 H32 0.93(1) . . no C33 C34 1.36(2) . . no C33 C36 1.51(1) . . no C34 C35 1.35(1) . . no C34 H34 0.93(2) . . no C35 H35 0.93(1) . . no C36 H36A 0.96(6) . . no C36 H36B 0.96(4) . . no C36 H36C 0.96(4) . . no P1 F1 1.55(1) . . no P1 F2 1.51(1) . . no P1 F3 1.50(1) . . no P1 F4 1.47(1) . . no P1 F5 1.43(1) . . no P1 F6 1.46(2) . . no F4 F6 1.93(2) . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N11 Cu1 N12 85.5(4) . . . no N11 Cu1 O11 94.9(3) . . . no N11 Cu1 O12 88.0(3) . . . no N11 Cu1 O13 155.5(3) . . . no N12 Cu1 O11 91.8(4) . . . no N12 Cu1 O12 165.6(3) . . . no N12 Cu1 O13 90.1(3) . . . no O11 Cu1 O12 101.6(3) . . . no O11 Cu1 O13 109.3(3) . . . no O12 Cu1 O13 90.6(3) . . . no N21 Cu2 N22 85.2(4) . . . no N21 Cu2 O21 96.4(3) . . . no N21 Cu2 O22 89.0(3) . . . no N21 Cu2 O23 100.5(3) . . . no N22 Cu2 O21 92.4(3) . . . no N22 Cu2 O22 173.9(3) . . . no N22 Cu2 O23 92.1(3) . . . no O21 Cu2 O22 90.0(3) . . . no O21 Cu2 O23 162.8(3) . . . no O22 Cu2 O23 87.2(3) . . . no Cu1 N11 C1 112.2(7) . . . no Cu1 N11 C2 109.1(8) . . . no Cu1 N11 C3A 106(1) . . . no Cu1 N11 C3B 108(1) . . . no C1 N11 C2 109(1) . . . no C1 N11 C3A 124(1) . . . no C1 N11 C3B 100(1) . . . no C2 N11 C3A 95(1) . . . no C2 N11 C3B 119(1) . . . no C3A N11 C3B 28(1) . . . no Cu1 N12 C4A 105(1) . . . no Cu1 N12 C4B 106(1) . . . no Cu1 N12 C5 110.9(7) . . . no Cu1 N12 C6 113.4(8) . . . no C4A N12 C4B 33(1) . . . no C4A N12 C5 98(1) . . . no C4A N12 C6 122(1) . . . no C4B N12 C5 126(1) . . . no C4B N12 C6 93(1) . . . no C5 N12 C6 107(1) . . . no Cu2 N21 C9A 109(1) . . . no Cu2 N21 C9B 99(1) . . . no Cu2 N21 C11 112.0(7) . . . no Cu2 N21 C12 111.8(8) . . . no C9A N21 C9B 23(2) . . . no C9A N21 C11 115(1) . . . no C9A N21 C12 99(1) . . . no C9B N21 C11 103(1) . . . no C9B N21 C12 122(1) . . . no C11 N21 C12 109(1) . . . no Cu2 N22 C7 114.4(9) . . . no Cu2 N22 C8 116.1(8) . . . no Cu2 N22 C10A 102.9(9) . . . no Cu2 N22 C10B 101(2) . . . no C7 N22 C8 105(1) . . . no C7 N22 C10A 99(1) . . . no C7 N22 C10B 133(2) . . . no C8 N22 C10A 119(1) . . . no C8 N22 C10B 85(2) . . . no C10A N22 C10B 41(2) . . . no Cu1 O11 C13 150.0(7) . . . no Cu1 O12 C21 134.6(6) . . . no Cu1 O13 C29 131.4(7) . . . no Cu2 O21 C13 117.9(7) . . . no Cu2 O22 C21 127.6(7) . . . no Cu2 O23 C29 121.1(6) . . . no N11 C1 H1A 109(2) . . . no N11 C1 H1B 109(2) . . . no N11 C1 H1C 109(2) . . . no H1A C1 H1B 109(4) . . . no H1A C1 H1C 109(3) . . . no H1B C1 H1C 109(4) . . . no N11 C2 H2A 109(1) . . . no N11 C2 H2B 109(1) . . . no N11 C2 H2C 109(1) . . . no H2A C2 H2B 109(4) . . . no H2A C2 H2C 109(4) . . . no H2B C2 H2C 109(4) . . . no N11 C3A C3B 69(3) . . . no N11 C3A C4A 120(3) . . . no N11 C3A C4B 104(2) . . . no C3B C3A C4A 95(4) . . . no C3B C3A C4B 65(3) . . . no C4A C3A C4B 30(2) . . . no N11 C3B C3A 83(3) . . . no N11 C3B C4A 109(2) . . . no N11 C3B C4B 117(2) . . . no C3A C3B C4A 54(3) . . . no C3A C3B C4B 89(3) . . . no C4A C3B C4B 35(2) . . . no N12 C4A C3A 122(2) . . . no N12 C4A C3B 112(2) . . . no N12 C4A C4B 67(2) . . . no C3A C4A C3B 32(2) . . . no C3A C4A C4B 110(3) . . . no C3B C4A C4B 78(3) . . . no N12 C4B C3A 99(2) . . . no N12 C4B C3B 113(2) . . . no N12 C4B C4A 80(2) . . . no C3A C4B C3B 27(1) . . . no C3A C4B C4A 40(2) . . . no C3B C4B C4A 67(2) . . . no N12 C5 H5A 109(2) . . . no N12 C5 H5B 109(2) . . . no N12 C5 H5C 109(2) . . . no H5A C5 H5B 109(4) . . . no H5A C5 H5C 109(4) . . . no H5B C5 H5C 109(5) . . . no N12 C6 H6A 109(2) . . . no N12 C6 H6B 109(3) . . . no N12 C6 H6C 109(2) . . . no H6A C6 H6B 109(5) . . . no H6A C6 H6C 109(6) . . . no H6B C6 H6C 109(6) . . . no N22 C7 H7A 109(6) . . . no N22 C7 H7B 109(6) . . . no N22 C7 H7C 109(3) . . . no H7A C7 H7B 109(8) . . . no H7A C7 H7C 109(7) . . . no H7B C7 H7C 109(7) . . . no N22 C8 H8A 109(4) . . . no N22 C8 H8B 109(3) . . . no N22 C8 H8C 109(2) . . . no H8A C8 H8B 109(5) . . . no H8A C8 H8C 109(5) . . . no H8B C8 H8C 109(3) . . . no N21 C9A C9B 89(4) . . . no N21 C9A C10A 109(2) . . . no N21 C9A C10B 107(3) . . . no C9B C9A C10A 77(4) . . . no C9B C9A C10B 37(4) . . . no C10A C9A C10B 42(2) . . . no N21 C9B C9A 67(4) . . . no N21 C9B C10A 104(2) . . . no N21 C9B C10B 126(4) . . . no C9A C9B C10A 80(4) . . . no C9A C9B C10B 121(6) . . . no C10A C9B C10B 42(3) . . . no N22 C10A C9A 117(2) . . . no N22 C10A C9B 100(2) . . . no N22 C10A C10B 77(3) . . . no C9A C10A C9B 22(2) . . . no C9A C10A C10B 60(3) . . . no C9B C10A C10B 38(3) . . . no N22 C10B C9A 119(4) . . . no N22 C10B C9B 126(5) . . . no N22 C10B C10A 62(3) . . . no C9A C10B C9B 22(2) . . . no C9A C10B C10A 79(3) . . . no C9B C10B C10A 100(5) . . . no N21 C11 H11A 109(3) . . . no N21 C11 H11B 109(3) . . . no N21 C11 H11C 109(2) . . . no H11A C11 H11B 109(4) . . . no H11A C11 H11C 109(3) . . . no H11B C11 H11C 109(3) . . . no N21 C12 H12A 109(4) . . . no N21 C12 H12B 109(3) . . . no N21 C12 H12C 109(5) . . . no H12A C12 H12B 109(4) . . . no H12A C12 H12C 109(5) . . . no H12B C12 H12C 109(5) . . . no O11 C13 O21 123(1) . . . no O11 C13 C14 120(1) . . . no O21 C13 C14 117.5(9) . . . no C13 C14 C15 121.2(9) . . . no C13 C14 C19 120.6(9) . . . no C15 C14 C19 118(1) . . . no C14 C15 C16 121(1) . . . no C14 C15 H15 120(1) . . . no C16 C15 H15 120(1) . . . no C15 C16 C17 121(1) . . . no C15 C16 H16 119(1) . . . no C17 C16 H16 119(1) . . . no C16 C17 C18 117(1) . . . no C16 C17 C20 122(1) . . . no C18 C17 C20 121(1) . . . no C17 C18 C19 121(1) . . . no C17 C18 H18 119(2) . . . no C19 C18 H18 119(1) . . . no C14 C19 C18 121(1) . . . no C14 C19 H19 119(1) . . . no C18 C19 H19 119(1) . . . no C17 C20 H20A 109(2) . . . no C17 C20 H20B 109(2) . . . no C17 C20 H20C 109(3) . . . no H20A C20 H20B 109(4) . . . no H20A C20 H20C 109(5) . . . no H20B C20 H20C 109(5) . . . no O12 C21 O22 125(1) . . . no O12 C21 C22 116.4(9) . . . no O22 C21 C22 118(1) . . . no C21 C22 C23 122.3(9) . . . no C21 C22 C27 120(1) . . . no C23 C22 C27 118(1) . . . no C22 C23 C24 122(1) . . . no C22 C23 H23 119(1) . . . no C24 C23 H23 119(1) . . . no C23 C24 C25 120(1) . . . no C23 C24 H24 120(1) . . . no C25 C24 H24 120(2) . . . no C24 C25 C26 118(1) . . . no C24 C25 C28 120(1) . . . no C26 C25 C28 122(1) . . . no C25 C26 C27 122(1) . . . no C25 C26 H26 119(2) . . . no C27 C26 H26 119(1) . . . no C22 C27 C26 120(1) . . . no C22 C27 H27 120(1) . . . no C26 C27 H27 120(1) . . . no C25 C28 H28A 109(2) . . . no C25 C28 H28B 109(2) . . . no C25 C28 H28C 109(3) . . . no H28A C28 H28B 109(4) . . . no H28A C28 H28C 109(4) . . . no H28B C28 H28C 109(4) . . . no O13 C29 O23 124(1) . . . no O13 C29 C30 119.2(9) . . . no O23 C29 C30 116.9(9) . . . no C29 C30 C31 122.3(9) . . . no C29 C30 C35 120.4(9) . . . no C31 C30 C35 117(1) . . . no C30 C31 C32 120(1) . . . no C30 C31 H31 120(1) . . . no C32 C31 H31 120(1) . . . no C31 C32 C33 123(1) . . . no C31 C32 H32 118(1) . . . no C33 C32 H32 118(2) . . . no C32 C33 C34 116(1) . . . no C32 C33 C36 122(1) . . . no C34 C33 C36 122(1) . . . no C33 C34 C35 123(1) . . . no C33 C34 H34 118(2) . . . no C35 C34 H34 118(1) . . . no C30 C35 C34 121(1) . . . no C30 C35 H35 120(1) . . . no C34 C35 H35 120(1) . . . no C33 C36 H36A 109(3) . . . no C33 C36 H36B 109(2) . . . no C33 C36 H36C 109(4) . . . no H36A C36 H36B 109(4) . . . no H36A C36 H36C 109(5) . . . no H36B C36 H36C 109(4) . . . no F1 P1 F2 178.1(7) . . . no F1 P1 F3 89.8(8) . . . no F1 P1 F4 85.9(8) . . . no F1 P1 F5 90.1(9) . . . no F1 P1 F6 92(1) . . . no F2 P1 F3 88.5(8) . . . no F2 P1 F4 93.3(9) . . . no F2 P1 F5 90.9(9) . . . no F2 P1 F6 90(1) . . . no F3 P1 F4 95(1) . . . no F3 P1 F5 91(1) . . . no F3 P1 F6 177(1) . . . no F4 P1 F5 173(1) . . . no F4 P1 F6 83(1) . . . no F5 P1 F6 92(1) . . . no P1 F4 F6 48.7(9) . . . no P1 F6 F4 48.8(9) . . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N12 Cu1 N11 C1 128.4(9) . . . . no N12 Cu1 N11 C2 -111.2(8) . . . . no N12 Cu1 N11 C3A -9(1) . . . . no N12 Cu1 N11 C3B 19(1) . . . . no O11 Cu1 N11 C1 37.0(9) . . . . no O11 Cu1 N11 C2 157.4(8) . . . . no O11 Cu1 N11 C3A -100(1) . . . . no O11 Cu1 N11 C3B -71(1) . . . . no O12 Cu1 N11 C1 -64.4(8) . . . . no O12 Cu1 N11 C2 56.0(8) . . . . no O12 Cu1 N11 C3A 157(1) . . . . no O12 Cu1 N11 C3B -173(1) . . . . no O13 Cu1 N11 C1 -151.5(9) . . . . no O13 Cu1 N11 C2 -30(1) . . . . no O13 Cu1 N11 C3A 70(1) . . . . no O13 Cu1 N11 C3B 99(1) . . . . no N11 Cu1 N12 C4A 5(1) . . . . no N11 Cu1 N12 C4B -28(1) . . . . no N11 Cu1 N12 C5 110.6(8) . . . . no N11 Cu1 N12 C6 -129.4(9) . . . . no O11 Cu1 N12 C4A 100(1) . . . . no O11 Cu1 N12 C4B 66(1) . . . . no O11 Cu1 N12 C5 -154.7(8) . . . . no O11 Cu1 N12 C6 -34.7(9) . . . . no O12 Cu1 N12 C4A -57(2) . . . . no O12 Cu1 N12 C4B -91(2) . . . . no O12 Cu1 N12 C5 47(2) . . . . no O12 Cu1 N12 C6 167(1) . . . . no O13 Cu1 N12 C4A -150(1) . . . . no O13 Cu1 N12 C4B 175(1) . . . . no O13 Cu1 N12 C5 -45.4(8) . . . . no O13 Cu1 N12 C6 74.7(9) . . . . no N11 Cu1 O11 C13 -123(1) . . . . no N12 Cu1 O11 C13 151(1) . . . . no O12 Cu1 O11 C13 -34(1) . . . . no O13 Cu1 O11 C13 60(1) . . . . no N11 Cu1 O12 C21 120.9(9) . . . . no N12 Cu1 O12 C21 -175(1) . . . . no O11 Cu1 O12 C21 26(1) . . . . no O13 Cu1 O12 C21 -83.6(9) . . . . no N11 Cu1 O13 C29 100(1) . . . . no N12 Cu1 O13 C29 179.6(9) . . . . no O11 Cu1 O13 C29 -88.5(9) . . . . no O12 Cu1 O13 C29 13.9(9) . . . . no N22 Cu2 N21 C9A -9(1) . . . . no N22 Cu2 N21 C9B 11(1) . . . . no N22 Cu2 N21 C11 118.5(8) . . . . no N22 Cu2 N21 C12 -118.3(9) . . . . no O21 Cu2 N21 C9A 82(1) . . . . no O21 Cu2 N21 C9B 103(1) . . . . no O21 Cu2 N21 C11 -149.6(8) . . . . no O21 Cu2 N21 C12 -26.5(9) . . . . no O22 Cu2 N21 C9A 172(1) . . . . no O22 Cu2 N21 C9B -166(1) . . . . no O22 Cu2 N21 C11 -59.7(8) . . . . no O22 Cu2 N21 C12 63.5(9) . . . . no O23 Cu2 N21 C9A -100(1) . . . . no O23 Cu2 N21 C9B -79(1) . . . . no O23 Cu2 N21 C11 27.3(8) . . . . no O23 Cu2 N21 C12 150.4(8) . . . . no N21 Cu2 N22 C7 136(1) . . . . no N21 Cu2 N22 C8 -102.3(9) . . . . no N21 Cu2 N22 C10A 28.9(9) . . . . no N21 Cu2 N22 C10B -12(2) . . . . no O21 Cu2 N22 C7 39(1) . . . . no O21 Cu2 N22 C8 161.4(9) . . . . no O21 Cu2 N22 C10A -67.4(9) . . . . no O21 Cu2 N22 C10B -108(2) . . . . no O22 Cu2 N22 C7 153(3) . . . . no O22 Cu2 N22 C8 -84(3) . . . . no O22 Cu2 N22 C10A 46(3) . . . . no O22 Cu2 N22 C10B 4(4) . . . . no O23 Cu2 N22 C7 -123(1) . . . . no O23 Cu2 N22 C8 -2.0(9) . . . . no O23 Cu2 N22 C10A 129.2(9) . . . . no O23 Cu2 N22 C10B 88(2) . . . . no N21 Cu2 O21 C13 165.8(8) . . . . no N22 Cu2 O21 C13 -108.8(8) . . . . no O22 Cu2 O21 C13 76.8(8) . . . . no O23 Cu2 O21 C13 -3(1) . . . . no N21 Cu2 O22 C21 146.0(9) . . . . no N22 Cu2 O22 C21 129(3) . . . . no O21 Cu2 O22 C21 -117.6(9) . . . . no O23 Cu2 O22 C21 45.5(9) . . . . no N21 Cu2 O23 C29 173.2(8) . . . . no N22 Cu2 O23 C29 87.7(8) . . . . no O21 Cu2 O23 C29 -16(1) . . . . no O22 Cu2 O23 C29 -98.4(8) . . . . no Cu1 N11 C1 H1A 56(5) . . . . no Cu1 N11 C1 H1B -63(5) . . . . no Cu1 N11 C1 H1C 176(4) . . . . no C2 N11 C1 H1A -64(5) . . . . no C2 N11 C1 H1B 175(5) . . . . no C2 N11 C1 H1C 55(5) . . . . no C3A N11 C1 H1A -174(5) . . . . no C3A N11 C1 H1B 65(5) . . . . no C3A N11 C1 H1C -54(5) . . . . no C3B N11 C1 H1A 170(5) . . . . no C3B N11 C1 H1B 50(5) . . . . no C3B N11 C1 H1C -69(5) . . . . no Cu1 N11 C2 H2A 50(4) . . . . no Cu1 N11 C2 H2B -69(4) . . . . no Cu1 N11 C2 H2C 170(4) . . . . no C1 N11 C2 H2A 173(4) . . . . no C1 N11 C2 H2B 53(4) . . . . no C1 N11 C2 H2C -66(4) . . . . no C3A N11 C2 H2A -58(4) . . . . no C3A N11 C2 H2B -178(4) . . . . no C3A N11 C2 H2C 61(4) . . . . no C3B N11 C2 H2A -73(4) . . . . no C3B N11 C2 H2B 166(4) . . . . no C3B N11 C2 H2C 46(4) . . . . no Cu1 N11 C3A C3B 98(3) . . . . no Cu1 N11 C3A C4A 15(3) . . . . no Cu1 N11 C3A C4B 43(2) . . . . no C1 N11 C3A C3B -32(3) . . . . no C1 N11 C3A C4A -116(3) . . . . no C1 N11 C3A C4B -88(2) . . . . no C2 N11 C3A C3B -149(3) . . . . no C2 N11 C3A C4A 127(3) . . . . no C2 N11 C3A C4B 154(2) . . . . no C3B N11 C3A C4A -82(4) . . . . no C3B N11 C3A C4B -55(3) . . . . no Cu1 N11 C3B C3A -89(3) . . . . no Cu1 N11 C3B C4A -42(2) . . . . no Cu1 N11 C3B C4B -5(2) . . . . no C1 N11 C3B C3A 152(3) . . . . no C1 N11 C3B C4A -159(2) . . . . no C1 N11 C3B C4B -122(2) . . . . no C2 N11 C3B C3A 35(3) . . . . no C2 N11 C3B C4A 82(2) . . . . no C2 N11 C3B C4B 119(2) . . . . no C3A N11 C3B C4A 47(3) . . . . no C3A N11 C3B C4B 85(3) . . . . no Cu1 N12 C4A C3A 2(3) . . . . no Cu1 N12 C4A C3B -31(2) . . . . no Cu1 N12 C4A C4B -96(2) . . . . no C4B N12 C4A C3A 100(4) . . . . no C4B N12 C4A C3B 66(3) . . . . no C5 N12 C4A C3A -111(3) . . . . no C5 N12 C4A C3B -145(2) . . . . no C5 N12 C4A C4B 148(2) . . . . no C6 N12 C4A C3A 133(3) . . . . no C6 N12 C4A C3B 99(2) . . . . no C6 N12 C4A C4B 33(3) . . . . no Cu1 N12 C4B C3A 57(2) . . . . no Cu1 N12 C4B C3B 33(2) . . . . no Cu1 N12 C4B C4A 92(2) . . . . no C4A N12 C4B C3A -35(2) . . . . no C4A N12 C4B C3B -58(2) . . . . no C5 N12 C4B C3A -74(2) . . . . no C5 N12 C4B C3B -98(2) . . . . no C5 N12 C4B C4A -39(3) . . . . no C6 N12 C4B C3A 172(2) . . . . no C6 N12 C4B C3B 148(2) . . . . no C6 N12 C4B C4A -151(2) . . . . no Cu1 N12 C5 H5A -55(4) . . . . no Cu1 N12 C5 H5B -175(4) . . . . no Cu1 N12 C5 H5C 64(4) . . . . no C4A N12 C5 H5A 54(4) . . . . no C4A N12 C5 H5B -65(4) . . . . no C4A N12 C5 H5C 174(4) . . . . no C4B N12 C5 H5A 74(4) . . . . no C4B N12 C5 H5B -45(4) . . . . no C4B N12 C5 H5C -165(4) . . . . no C6 N12 C5 H5A -179(4) . . . . no C6 N12 C5 H5B 61(4) . . . . no C6 N12 C5 H5C -59(4) . . . . no Cu1 N12 C6 H6A 57(5) . . . . no Cu1 N12 C6 H6B -62(5) . . . . no Cu1 N12 C6 H6C 177(5) . . . . no C4A N12 C6 H6A -68(5) . . . . no C4A N12 C6 H6B 171(5) . . . . no C4A N12 C6 H6C 51(5) . . . . no C4B N12 C6 H6A -51(5) . . . . no C4B N12 C6 H6B -171(5) . . . . no C4B N12 C6 H6C 68(5) . . . . no C5 N12 C6 H6A 179(5) . . . . no C5 N12 C6 H6B 59(5) . . . . no C5 N12 C6 H6C -60(5) . . . . no Cu2 N21 C9A C9B 65(4) . . . . no Cu2 N21 C9A C10A -10(2) . . . . no Cu2 N21 C9A C10B 33(3) . . . . no C9B N21 C9A C10A -76(4) . . . . no C9B N21 C9A C10B -32(4) . . . . no C11 N21 C9A C9B -61(4) . . . . no C11 N21 C9A C10A -137(2) . . . . no C11 N21 C9A C10B -93(3) . . . . no C12 N21 C9A C9B -177(4) . . . . no C12 N21 C9A C10A 106(2) . . . . no C12 N21 C9A C10B 149(3) . . . . no Cu2 N21 C9B C9A -119(4) . . . . no Cu2 N21 C9B C10A -46(2) . . . . no Cu2 N21 C9B C10B -6(5) . . . . no C9A N21 C9B C10A 73(4) . . . . no C9A N21 C9B C10B 113(6) . . . . no C11 N21 C9B C9A 125(4) . . . . no C11 N21 C9B C10A -161(1) . . . . no C11 N21 C9B C10B -120(4) . . . . no C12 N21 C9B C9A 3(4) . . . . no C12 N21 C9B C10A 76(2) . . . . no C12 N21 C9B C10B 116(4) . . . . no Cu2 N21 C11 H11A 69(4) . . . . no Cu2 N21 C11 H11B -50(4) . . . . no Cu2 N21 C11 H11C -170(4) . . . . no C9A N21 C11 H11A -165(4) . . . . no C9A N21 C11 H11B 74(4) . . . . no C9A N21 C11 H11C -45(4) . . . . no C9B N21 C11 H11A 173(4) . . . . no C9B N21 C11 H11B 53(4) . . . . no C9B N21 C11 H11C -66(4) . . . . no C12 N21 C11 H11A -55(4) . . . . no C12 N21 C11 H11B -175(4) . . . . no C12 N21 C11 H11C 64(4) . . . . no Cu2 N21 C12 H12A -69(5) . . . . no Cu2 N21 C12 H12B 170(5) . . . . no Cu2 N21 C12 H12C 50(5) . . . . no C9A N21 C12 H12A 175(5) . . . . no C9A N21 C12 H12B 55(5) . . . . no C9A N21 C12 H12C -64(5) . . . . no C9B N21 C12 H12A 174(5) . . . . no C9B N21 C12 H12B 54(5) . . . . no C9B N21 C12 H12C -65(5) . . . . no C11 N21 C12 H12A 54(5) . . . . no C11 N21 C12 H12B -65(5) . . . . no C11 N21 C12 H12C 174(5) . . . . no Cu2 N22 C7 H7A -38(7) . . . . no Cu2 N22 C7 H7B -158(6) . . . . no Cu2 N22 C7 H7C 81(6) . . . . no C8 N22 C7 H7A -166(6) . . . . no C8 N22 C7 H7B 73(6) . . . . no C8 N22 C7 H7C -46(6) . . . . no C10A N22 C7 H7A 70(7) . . . . no C10A N22 C7 H7B -49(6) . . . . no C10A N22 C7 H7C -169(6) . . . . no C10B N22 C7 H7A 96(7) . . . . no C10B N22 C7 H7B -23(7) . . . . no C10B N22 C7 H7C -143(7) . . . . no Cu2 N22 C8 H8A 54(5) . . . . no Cu2 N22 C8 H8B -65(5) . . . . no Cu2 N22 C8 H8C 174(5) . . . . no C7 N22 C8 H8A -178(5) . . . . no C7 N22 C8 H8B 61(5) . . . . no C7 N22 C8 H8C -58(5) . . . . no C10A N22 C8 H8A -68(5) . . . . no C10A N22 C8 H8B 171(5) . . . . no C10A N22 C8 H8C 51(5) . . . . no C10B N22 C8 H8A -45(5) . . . . no C10B N22 C8 H8B -165(5) . . . . no C10B N22 C8 H8C 74(5) . . . . no Cu2 N22 C10A C9A -45(2) . . . . no Cu2 N22 C10A C9B -61(1) . . . . no Cu2 N22 C10A C10B -91(3) . . . . no C7 N22 C10A C9A -163(2) . . . . no C7 N22 C10A C9B -179(2) . . . . no C7 N22 C10A C10B 150(3) . . . . no C8 N22 C10A C9A 84(2) . . . . no C8 N22 C10A C9B 68(2) . . . . no C8 N22 C10A C10B 38(3) . . . . no C10B N22 C10A C9A 46(3) . . . . no C10B N22 C10A C9B 30(3) . . . . no Cu2 N22 C10B C9A 40(4) . . . . no Cu2 N22 C10B C9B 15(5) . . . . no Cu2 N22 C10B C10A 97(2) . . . . no C7 N22 C10B C9A -98(4) . . . . no C7 N22 C10B C9B -123(5) . . . . no C7 N22 C10B C10A -41(4) . . . . no C8 N22 C10B C9A 156(4) . . . . no C8 N22 C10B C9B 131(5) . . . . no C8 N22 C10B C10A -146(3) . . . . no C10A N22 C10B C9A -56(3) . . . . no C10A N22 C10B C9B -81(5) . . . . no Cu1 O11 C13 O21 -25(2) . . . . no Cu1 O11 C13 C14 155(1) . . . . no Cu1 O12 C21 O22 12(2) . . . . no Cu1 O12 C21 C22 -168.1(7) . . . . no Cu1 O13 C29 O23 55(1) . . . . no Cu1 O13 C29 C30 -123.9(9) . . . . no Cu2 O21 C13 O11 4(1) . . . . no Cu2 O21 C13 C14 -176.8(7) . . . . no Cu2 O22 C21 O12 28(2) . . . . no Cu2 O22 C21 C22 -152.5(7) . . . . no Cu2 O23 C29 O13 6(1) . . . . no Cu2 O23 C29 C30 -175.6(7) . . . . no N11 C3A C3B C4A -120(2) . . . . no N11 C3A C3B C4B -116(2) . . . . no C4A C3A C3B N11 121(2) . . . . no C4A C3A C3B C4B 3(2) . . . . no C4B C3A C3B N11 117(2) . . . . no C4B C3A C3B C4A -2(2) . . . . no N11 C3A C4A N12 -11(4) . . . . no N11 C3A C4A C3B 69(3) . . . . no N11 C3A C4A C4B 62(4) . . . . no C3B C3A C4A N12 -80(4) . . . . no C3B C3A C4A C4B -5(4) . . . . no C4B C3A C4A N12 -73(3) . . . . no C4B C3A C4A C3B 6(4) . . . . no N11 C3A C4B N12 -65(2) . . . . no N11 C3A C4B C3B 59(3) . . . . no N11 C3A C4B C4A -127(4) . . . . no C3B C3A C4B N12 -123(3) . . . . no C3B C3A C4B C4A 173(5) . . . . no C4A C3A C4B N12 63(3) . . . . no C4A C3A C4B C3B -172(5) . . . . no N11 C3B C4A N12 50(3) . . . . no N11 C3B C4A C3A -64(3) . . . . no N11 C3B C4A C4B 109(3) . . . . no C3A C3B C4A N12 115(4) . . . . no C3A C3B C4A C4B 174(4) . . . . no C4B C3B C4A N12 -58(2) . . . . no C4B C3B C4A C3A -173(4) . . . . no N11 C3B C4B N12 -18(3) . . . . no N11 C3B C4B C3A -80(3) . . . . no N11 C3B C4B C4A -85(3) . . . . no C3A C3B C4B N12 62(3) . . . . no C3A C3B C4B C4A -4(3) . . . . no C4A C3B C4B N12 67(3) . . . . no C4A C3B C4B C3A 5(3) . . . . no N12 C4A C4B C3A 117(3) . . . . no N12 C4A C4B C3B 120(2) . . . . no C3A C4A C4B N12 -116(3) . . . . no C3A C4A C4B C3B 3(2) . . . . no C3B C4A C4B N12 -119(2) . . . . no C3B C4A C4B C3A -2(2) . . . . no N21 C9A C9B C10A -108(2) . . . . no N21 C9A C9B C10B -119(5) . . . . no C10A C9A C9B N21 109(2) . . . . no C10A C9A C9B C10B -9(5) . . . . no C10B C9A C9B N21 120(5) . . . . no C10B C9A C9B C10A 10(5) . . . . no N21 C9A C10A N22 40(2) . . . . no N21 C9A C10A C9B 85(4) . . . . no N21 C9A C10A C10B 94(4) . . . . no C9B C9A C10A N22 -44(4) . . . . no C9B C9A C10A C10B 9(5) . . . . no C10B C9A C10A N22 -53(3) . . . . no C10B C9A C10A C9B -8(5) . . . . no N21 C9A C10B N22 -50(4) . . . . no N21 C9A C10B C9B 65(6) . . . . no N21 C9A C10B C10A -99(3) . . . . no C9B C9A C10B N22 -115(7) . . . . no C9B C9A C10B C10A -164(7) . . . . no C10A C9A C10B N22 49(3) . . . . no C10A C9A C10B C9B 165(7) . . . . no N21 C9B C10A N22 76(2) . . . . no N21 C9B C10A C9A -63(4) . . . . no N21 C9B C10A C10B 129(5) . . . . no C9A C9B C10A N22 140(4) . . . . no C9A C9B C10A C10B -166(6) . . . . no C10B C9B C10A N22 -52(4) . . . . no C10B C9B C10A C9A 167(6) . . . . no N21 C9B C10B N22 -5(7) . . . . no N21 C9B C10B C9A -83(6) . . . . no N21 C9B C10B C10A -68(5) . . . . no C9A C9B C10B N22 78(7) . . . . no C9A C9B C10B C10A 15(7) . . . . no C10A C9B C10B N22 63(4) . . . . no C10A C9B C10B C9A -14(7) . . . . no N22 C10A C10B C9A 132(2) . . . . no N22 C10A C10B C9B 126(4) . . . . no C9A C10A C10B N22 -131(2) . . . . no C9A C10A C10B C9B -5(3) . . . . no C9B C10A C10B N22 -125(4) . . . . no C9B C10A C10B C9A 6(3) . . . . no O11 C13 C14 C15 -167(1) . . . . no O11 C13 C14 C19 12(2) . . . . no O21 C13 C14 C15 12(2) . . . . no O21 C13 C14 C19 -167(1) . . . . no C13 C14 C15 C16 180(1) . . . . no C13 C14 C15 H15 0(2) . . . . no C19 C14 C15 C16 0(2) . . . . no C19 C14 C15 H15 180(1) . . . . no C13 C14 C19 C18 179(1) . . . . no C13 C14 C19 H19 0(2) . . . . no C15 C14 C19 C18 0(2) . . . . no C15 C14 C19 H19 179(1) . . . . no C14 C15 C16 C17 2(2) . . . . no C14 C15 C16 H16 -177(1) . . . . no H15 C15 C16 C17 -177(1) . . . . no H15 C15 C16 H16 2(2) . . . . no C15 C16 C17 C18 -2(2) . . . . no C15 C16 C17 C20 177(1) . . . . no H16 C16 C17 C18 177(1) . . . . no H16 C16 C17 C20 -2(2) . . . . no C16 C17 C18 C19 2(2) . . . . no C16 C17 C18 H18 -177(2) . . . . no C20 C17 C18 C19 -177(1) . . . . no C20 C17 C18 H18 2(2) . . . . no C16 C17 C20 H20A 83(4) . . . . no C16 C17 C20 H20B -36(4) . . . . no C16 C17 C20 H20C -156(4) . . . . no C18 C17 C20 H20A -96(4) . . . . no C18 C17 C20 H20B 143(4) . . . . no C18 C17 C20 H20C 23(4) . . . . no C17 C18 C19 C14 0(2) . . . . no C17 C18 C19 H19 -179(1) . . . . no H18 C18 C19 C14 -179(1) . . . . no H18 C18 C19 H19 0(2) . . . . no O12 C21 C22 C23 177(1) . . . . no O12 C21 C22 C27 -1(1) . . . . no O22 C21 C22 C23 -2(2) . . . . no O22 C21 C22 C27 179(1) . . . . no C21 C22 C23 C24 -178(1) . . . . no C21 C22 C23 H23 1(2) . . . . no C27 C22 C23 C24 0(2) . . . . no C27 C22 C23 H23 -179(1) . . . . no C21 C22 C27 C26 180(1) . . . . no C21 C22 C27 H27 0(2) . . . . no C23 C22 C27 C26 1(2) . . . . no C23 C22 C27 H27 -178(1) . . . . no C22 C23 C24 C25 0(2) . . . . no C22 C23 C24 H24 180(1) . . . . no H23 C23 C24 C25 180(1) . . . . no H23 C23 C24 H24 0(2) . . . . no C23 C24 C25 C26 0(2) . . . . no C23 C24 C25 C28 179(1) . . . . no H24 C24 C25 C26 180(2) . . . . no H24 C24 C25 C28 0(2) . . . . no C24 C25 C26 C27 2(2) . . . . no C24 C25 C26 H26 -177(1) . . . . no C28 C25 C26 C27 -176(1) . . . . no C28 C25 C26 H26 3(2) . . . . no C24 C25 C28 H28A 158(4) . . . . no C24 C25 C28 H28B 38(4) . . . . no C24 C25 C28 H28C -81(4) . . . . no C26 C25 C28 H28A -22(4) . . . . no C26 C25 C28 H28B -142(4) . . . . no C26 C25 C28 H28C 97(4) . . . . no C25 C26 C27 C22 -1(2) . . . . no C25 C26 C27 H27 178(1) . . . . no H26 C26 C27 C22 178(1) . . . . no H26 C26 C27 H27 -1(2) . . . . no O13 C29 C30 C31 -2(2) . . . . no O13 C29 C30 C35 177(1) . . . . no O23 C29 C30 C31 178(1) . . . . no O23 C29 C30 C35 -1(1) . . . . no C29 C30 C31 C32 -178(1) . . . . no C29 C30 C31 H31 1(2) . . . . no C35 C30 C31 C32 1(2) . . . . no C35 C30 C31 H31 -178(1) . . . . no C29 C30 C35 C34 -178(1) . . . . no C29 C30 C35 H35 1(2) . . . . no C31 C30 C35 C34 1(2) . . . . no C31 C30 C35 H35 -178(1) . . . . no C30 C31 C32 C33 -1(2) . . . . no C30 C31 C32 H32 178(1) . . . . no H31 C31 C32 C33 178(1) . . . . no H31 C31 C32 H32 -1(2) . . . . no C31 C32 C33 C34 1(2) . . . . no C31 C32 C33 C36 -179(1) . . . . no H32 C32 C33 C34 -178(2) . . . . no H32 C32 C33 C36 0(2) . . . . no C32 C33 C34 C35 1(2) . . . . no C32 C33 C34 H34 -178(2) . . . . no C36 C33 C34 C35 -178(1) . . . . no C36 C33 C34 H34 1(2) . . . . no C32 C33 C36 H36A 34(4) . . . . no C32 C33 C36 H36B -85(4) . . . . no C32 C33 C36 H36C 154(4) . . . . no C34 C33 C36 H36A -145(4) . . . . no C34 C33 C36 H36B 94(4) . . . . no C34 C33 C36 H36C -25(4) . . . . no C33 C34 C35 C30 -1(2) . . . . no C33 C34 C35 H35 178(1) . . . . no H34 C34 C35 C30 178(2) . . . . no H34 C34 C35 H35 -1(2) . . . . no F1 P1 F4 F6 -91(1) . . . . no F2 P1 F4 F6 89(1) . . . . no F3 P1 F4 F6 178(1) . . . . no F5 P1 F4 F6 -37(9) . . . . no F1 P1 F6 F4 85.6(9) . . . . no F2 P1 F6 F4 -93.3(9) . . . . no F3 P1 F6 F4 -34(*) . . . . no F5 P1 F6 F4 176(1) . . . . no # CHEMICAL DATA _chemical_name_systematic ; ..... ; _chemical_formula_analytical ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_sum 'C25 H25 N3 O6 CU2' _chemical_formula_weight '909.87' _chemical_melting_point ? _chemical_compound_source 'Synthesis' # CRYSTAL DATA _cell_length_a 10.269(2) _cell_length_b 17.713(3) _cell_length_c 23.903(4) _cell_angle_alpha 90.00(0) _cell_angle_beta 91.85(2) _cell_angle_gamma 90.00(0) _cell_volume 4345.(1) _cell_formula_units_Z 4.00 _cell_measurement_temperature 293(2) _cell_measurement_radiation CuK\a _cell_measurement_wavelength 1.5418 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 8 _cell_measurement_theta_max 16 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P21/n' _symmetry_Int_Tables_number ? _exptl_crystal_description rectangular _exptl_crystal_colour 'greenish blue' _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.18 _exptl_crystal_density_diffrn 1.3908 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method ? _exptl_crystal_F_000 1888.0 _exptl_absorpt_coefficient_mu 2.1719 _exptl_absorpt_correction_type DIFABS _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 0.360 _exptl_absorpt_correction_T_max 1.000 # EXPERIMENTAL DATA _diffrn_special_details ; ....... ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator ? _diffrn_radiation_detector ? _diffrn_measurement_device_type 'Enraf-Nonius CAD4' _diffrn_measurement_method '\w' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time 3600 _diffrn_standards_decay_% <1 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _reflns_number_total 8233 _reflns_number_gt ? _reflns_threshold_expression ? _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_number 8233 _diffrn_reflns_theta_min 3 _diffrn_reflns_theta_max 75 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _reflns_d_resolution_high ? _reflns_d_resolution_low ? _diffrn_reflns_reduction_process ; ...... ; # REFINEMENT DATA _refine_special_details ; ...... ; _atom_sites_solution_primary patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[s^2^(Fo^2^)+( 0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_details ? _refine_ls_extinction_method none _refine_ls_extinction_expression ? _refine_ls_extinction_coef ? _refine_ls_number_reflns 8233 _refine_ls_number_parameters 503 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.1902 _refine_ls_R_factor_gt 0.0670 _refine_ls_wR_factor_all 0.3368 _refine_ls_wR_factor_ref 0.1798 _refine_ls_goodness_of_fit_all 1.327 _refine_ls_goodness_of_fit_ref 1.186 _refine_ls_restrained_S_all 1.327 _refine_ls_restrained_S_obs 1.186 _refine_ls_shift/su_max 0.047 _refine_ls_shift/su_mean 0.172 _refine_diff_density_max ? _refine_diff_density_min ? _refine_diff_density_rms ?