#------------------------------------------------------------------------------ #$Date: 2008-03-19 07:02:46 +0000 (Wed, 19 Mar 2008) $ #$Revision: 293 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005522.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2005522 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 2566 _journal_page_last 2568 _publ_section_title ; 11,12,4''-Tri-O-methylazithromycin Monohydrate ; _chemical_formula_moiety 'C41 H78 N2 O12, H2 O' _chemical_formula_sum 'C41 H80 N2 O13' _chemical_formula_structural '(C41 H78 N2 O12) (H2 O)' _chemical_formula_weight 809.09 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 10.604(5) _cell_length_b 13.327(3) _cell_length_c 32.664(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4616(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.164 _exptl_crystal_density_meas 1.104 _cell_measurement_temperature 293 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0181 0.009 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0311 0.018 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0492 0.032 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 1.00 0.5381(9) 0.1803(6) 0.3556(3) 0.082(2) C2 1.00 0.6484(7) 0.2525(5) 0.3543(3) 0.080(2) C3 1.00 0.6192(7) 0.3461(5) 0.3803(2) 0.073(2) C4 1.00 0.5983(7) 0.4383(5) 0.3532(2) 0.071(2) C5 1.00 0.5395(7) 0.5261(5) 0.3772(2) 0.072(2) C6 1.00 0.3992(7) 0.5436(5) 0.3677(2) 0.070(2) C7 1.00 0.3854(7) 0.5855(5) 0.3244(2) 0.078(2) C8 1.00 0.2504(7) 0.6055(6) 0.3075(3) 0.085(2) C9 1.00 0.2043(8) 0.5184(6) 0.2814(3) 0.090(2) C9a1 1.00 0.0573(8) 0.4384(8) 0.3261(3) 0.106(3) C10 1.00 0.1911(8) 0.3355(6) 0.2813(3) 0.090(2) C11 1.00 0.2482(7) 0.2507(6) 0.3075(2) 0.079(2) C12 1.00 0.3051(7) 0.1632(6) 0.2827(2) 0.080(2) C13 1.00 0.3876(7) 0.0973(6) 0.3102(2) 0.078(2) C14 1.00 0.4327(9) 0.0011(7) 0.2928(3) 0.099(3) C15 1.00 0.5063(12) -0.0635(8) 0.3227(4) 0.147(4) C21 1.00 0.7697(9) 0.1953(8) 0.3640(4) 0.134(3) C41 1.00 0.7169(8) 0.4656(6) 0.3294(2) 0.088(2) C62 1.00 0.3437(8) 0.6129(6) 0.3996(2) 0.096(2) C81 1.00 0.2533(9) 0.6989(7) 0.2805(3) 0.127(3) C101 1.00 0.0711(8) 0.3035(7) 0.2586(3) 0.119(3) C111 1.00 0.1842(11) 0.2297(9) 0.3781(3) 0.141(4) C121 1.00 0.1266(11) 0.0418(9) 0.2897(4) 0.139(4) C122 1.00 0.3779(8) 0.1995(7) 0.2463(2) 0.101(2) C1' 1.00 0.6876(7) 0.6534(6) 0.3998(2) 0.077(2) C2' 1.00 0.7682(7) 0.7315(6) 0.3800(2) 0.078(2) C3' 1.00 0.8537(8) 0.7800(6) 0.4109(3) 0.084(2) C4' 1.00 0.7757(9) 0.8169(6) 0.4459(3) 0.098(3) C5' 1.00 0.6919(9) 0.7344(7) 0.4631(3) 0.099(2) C6' 1.00 0.6066(11) 0.7704(9) 0.4968(3) 0.143(3) C7' 1.00 1.0543(9) 0.8203(9) 0.3760(3) 0.138(4) C8' 1.00 0.8801(11) 0.9356(7) 0.3719(4) 0.139(4) C1" 1.00 0.7101(8) 0.3195(6) 0.4466(2) 0.083(2) C2" 1.00 0.8418(9) 0.3169(7) 0.4661(3) 0.102(3) C3" 1.00 0.8808(8) 0.4157(6) 0.4867(2) 0.088(2) C4" 1.00 0.7730(9) 0.4474(7) 0.5139(2) 0.092(3) C5" 1.00 0.6493(8) 0.4528(7) 0.4919(3) 0.094(2) C6" 1.00 1.0036(9) 0.3995(8) 0.5104(3) 0.121(3) C7" 1.00 0.9903(10) 0.4880(8) 0.4286(3) 0.128(3) C8" 1.00 0.5379(9) 0.4746(8) 0.5192(3) 0.113(3) C9" 1.00 0.8288(15) 0.5479(9) 0.5735(3) 0.161(5) N9a 1.00 0.1785(6) 0.4267(5) 0.3061(2) 0.085(2) N3' 1.00 0.9415(7) 0.8572(5) 0.3961(3) 0.108(2) O 1.00 0.4996(5) 0.1609(4) 0.3177(1) 0.076(1) O31 1.00 0.7199(5) 0.3699(3) 0.4075(1) 0.073(1) O51 1.00 0.6045(5) 0.6182(4) 0.3695(2) 0.078(1) O11A 0.50 0.5239 0.1310 0.3857 0.104(4) O11B 0.50 0.4690 0.1580 0.3848 0.070(3) O61 1.00 0.3388(5) 0.4497(4) 0.3716(2) 0.083(1) O111 1.00 0.1590(5) 0.2157(4) 0.3361(2) 0.100(2) O121 1.00 0.2074(7) 0.1002(4) 0.2645(2) 0.113(2) O2' 1.00 0.8431(5) 0.6889(5) 0.3481(2) 0.102(2) O6' 1.00 0.6155(5) 0.6953(4) 0.4318(2) 0.087(1) O3" 1.00 0.8918(6) 0.4958(4) 0.4574(2) 0.091(1) O4" 1.00 0.7970(6) 0.5435(5) 0.5305(2) 0.109(2) O6" 1.00 0.6197(6) 0.3590(4) 0.4723(2) 0.094(2) O1W 1.00 0.318(2) 0.351(2) 0.447(1) 0.45(1) H2 1.00 0.6557(7) 0.2754(5) 0.3259(3) 0.10 H3 1.00 0.5426(7) 0.3338(5) 0.3964(2) 0.09 H4 1.00 0.5355(7) 0.4185(5) 0.3327(2) 0.08 H5 1.00 0.5472(7) 0.5111(5) 0.4065(2) 0.09 H7A 1.00 0.4268(7) 0.5392(5) 0.3059(2) 0.09 H7B 1.00 0.4317(7) 0.6482(5) 0.3233(2) 0.09 H8 1.00 0.1920(7) 0.6162(6) 0.3303(3) 0.10 H9A 1.00 0.1278(8) 0.5383(6) 0.2673(3) 0.11 H9B 1.00 0.2675(8) 0.5031(6) 0.2609(3) 0.11 H91A 1.00 0.0570(8) 0.4996(8) 0.3416(3) 0.16 H91B 1.00 0.0430(8) 0.3827(8) 0.3441(3) 0.16 H91C 1.00 -0.0082(8) 0.4408(8) 0.3059(3) 0.16 H10 1.00 0.2537(8) 0.3508(6) 0.2601(3) 0.11 H11 1.00 0.3174(7) 0.2805(6) 0.3232(2) 0.10 H13 1.00 0.3439(7) 0.0846(6) 0.3361(2) 0.09 H14A 1.00 0.4859(9) 0.0154(7) 0.2693(3) 0.12 H14B 1.00 0.3605(9) -0.0368(7) 0.2831(3) 0.12 H15A 1.00 0.5324(12) -0.1242(8) 0.3094(4) 0.22 H15B 1.00 0.4538(12) -0.0796(8) 0.3457(4) 0.22 H15C 1.00 0.5793(12) -0.0274(8) 0.3320(4) 0.22 H21A 1.00 0.8399(9) 0.2407(8) 0.3633(4) 0.20 H21B 1.00 0.7819(9) 0.1432(8) 0.3441(4) 0.20 H21C 1.00 0.7635(9) 0.1660(8) 0.3908(4) 0.20 H41A 1.00 0.7007(8) 0.5234(6) 0.3127(2) 0.13 H41B 1.00 0.7409(8) 0.4103(6) 0.3123(2) 0.13 H41C 1.00 0.7840(8) 0.4802(6) 0.3482(2) 0.13 H62A 1.00 0.3543(8) 0.5838(6) 0.4263(2) 0.14 H62B 1.00 0.2555(8) 0.6223(6) 0.3942(2) 0.14 H62C 1.00 0.3860(8) 0.6765(6) 0.3986(2) 0.14 H81A 1.00 0.2821(9) 0.7552(7) 0.2962(3) 0.19 H81B 1.00 0.1700(9) 0.7123(7) 0.2703(3) 0.19 H81C 1.00 0.3095(9) 0.6879(7) 0.2579(3) 0.19 H10A 1.00 0.0397(8) 0.3589(7) 0.2428(3) 0.18 H10B 1.00 0.0084(8) 0.2830(7) 0.2781(3) 0.18 H10C 1.00 0.0901(8) 0.2484(7) 0.2406(3) 0.18 H11A 1.00 0.1161(11) 0.2026(9) 0.3939(3) 0.21 H11B 1.00 0.1924(11) 0.3001(9) 0.3837(3) 0.21 H11C 1.00 0.2612(11) 0.1961(9) 0.3851(3) 0.21 H12A 1.00 0.0684(11) 0.0053(9) 0.2728(4) 0.21 H12B 1.00 0.0806(11) 0.0852(9) 0.3078(4) 0.21 H12C 1.00 0.1759(11) -0.0045(9) 0.3054(4) 0.21 H12D 1.00 0.3245(8) 0.2406(7) 0.2295(2) 0.15 H12E 1.00 0.4069(8) 0.1430(7) 0.2307(2) 0.15 H12F 1.00 0.4491(8) 0.2382(7) 0.2553(2) 0.15 H1' 1.00 0.7399(7) 0.5983(6) 0.4101(2) 0.09 H2' 1.00 0.7134(7) 0.7832(6) 0.3682(2) 0.09 H3' 1.00 0.9063(8) 0.7260(6) 0.4220(3) 0.10 H4'A 1.00 0.7235(9) 0.8723(6) 0.4368(3) 0.12 H4'B 1.00 0.8308(9) 0.8416(6) 0.4674(3) 0.12 H5' 1.00 0.7455(9) 0.6806(7) 0.4738(3) 0.12 H6'A 1.00 0.5562(11) 0.7155(9) 0.5065(3) 0.21 H6'B 1.00 0.5526(11) 0.8224(9) 0.4866(3) 0.21 H6'C 1.00 0.6566(11) 0.7963(9) 0.5189(3) 0.21 H7'A 1.00 1.0922(9) 0.7691(9) 0.3926(3) 0.21 H7'B 1.00 1.1128(9) 0.8746(9) 0.3724(3) 0.21 H7'C 1.00 1.0324(9) 0.7930(9) 0.3498(3) 0.21 H8'A 1.00 0.8059(11) 0.9584(7) 0.3860(4) 0.21 H8'B 1.00 0.8570(11) 0.9092(7) 0.3457(4) 0.21 H8'C 1.00 0.9372(11) 0.9908(7) 0.3683(4) 0.21 H1" 1.00 0.6860(8) 0.2499(6) 0.4409(2) 0.10 H2"A 1.00 0.9032(9) 0.3006(7) 0.4452(3) 0.12 H2"B 1.00 0.8438(9) 0.2638(7) 0.4864(3) 0.12 H4" 1.00 0.7655(9) 0.3992(7) 0.5364(2) 0.11 H5" 1.00 0.6545(8) 0.5052(7) 0.4709(3) 0.11 H6"A 1.00 1.0691(9) 0.3796(8) 0.4918(3) 0.18 H6"B 1.00 0.9915(9) 0.3479(8) 0.5306(3) 0.18 H6"C 1.00 1.0274(9) 0.4608(8) 0.5238(3) 0.18 H7"A 1.00 0.9886(10) 0.5451(8) 0.4107(3) 0.19 H7"B 1.00 0.9796(10) 0.4278(8) 0.4128(3) 0.19 H7"C 1.00 1.0697(10) 0.4856(8) 0.4427(3) 0.19 H8"A 1.00 0.4625(9) 0.4770(8) 0.5029(3) 0.17 H8"B 1.00 0.5500(9) 0.5380(8) 0.5325(3) 0.17 H8"C 1.00 0.5303(9) 0.4227(8) 0.5394(3) 0.17 H9"A 1.00 0.8430(15) 0.6164(9) 0.5813(3) 0.24 H9"B 1.00 0.9038(15) 0.5094(9) 0.5784(3) 0.24 H9"C 1.00 0.7605(15) 0.5207(9) 0.5893(3) 0.24 H61 1.00 0.297(7) 0.439(3) 0.351(1) 0.12 H2'O 1.00 0.800(3) 0.650(6) 0.335(2) 0.15 H1WA 1.00 0.332 0.392 0.423 0.68 H1WB 1.00 0.419 0.360 0.458 0.68