#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010327.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_2010327
loop_
_publ_author_name
'Cellai, Luciano'
'Cerrini, Silvio'
'Lamba, Doriano'
'Burla, Maria Cristina'
'Brufani, Mario'
'Fedeli, Walter'
'Keller-Schierlein, Walter'
_publ_section_title
;
30-Dechloro-30-methoxy-25-O-methyl-N-methylnaphthomycin A
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2060
_journal_page_last               2064
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     ' C43 H53 N O10 , C H3 O H , H2 O '
_chemical_formula_moiety         ' C43 H53 N O10 , C H3 O H , H2 O '
_chemical_formula_sum            'C44 H59 N O12'
_chemical_formula_weight         793.95
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   ' P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.925(3)
_cell_length_b                   14.160(4)
_cell_length_c                   23.970(6)
_cell_measurement_temperature    298
_cell_volume                     4387(2)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.202
_refine_ls_R_factor_obs          0.0931
_refine_ls_wR_factor_obs         0.0828
_[local]_cod_chemical_formula_sum_orig ' C44 H59 N O12  '
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2010327
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.035(5) 0.090(8) 0.061(6) -0.002(6) 0.009(5) 0.011(6)
C2 0.055(6) 0.079(7) 0.047(5) -0.032(5) -0.003(5) 0.010(6)
C3 0.036(5) 0.083(7) 0.062(6) -0.009(6) 0.010(5) -0.007(5)
C4 0.045(6) 0.069(7) 0.078(6) -0.003(6) -0.008(6) 0.005(5)
C5 0.049(6) 0.061(7) 0.083(7) 0.003(6) 0.007(5) 0.018(5)
C6 0.048(6) 0.068(7) 0.063(6) 0.005(5) -0.009(5) 0.012(5)
C7 0.065(7) 0.073(7) 0.059(6) 0.009(5) 0.004(5) 0.013(6)
C8 0.054(6) 0.073(7) 0.076(7) 0.023(6) -0.001(5) 0.015(6)
C9 0.068(7) 0.075(7) 0.069(6) 0.034(6) -0.014(6) 0.010(6)
C10 0.050(5) 0.086(7) 0.056(6) 0.017(5) 0.010(5) 0.018(6)
C11 0.027(5) 0.111(9) 0.062(6) 0.022(7) 0.000(4) 0.017(6)
C12 0.043(6) 0.104(9) 0.053(6) 0.022(6) -0.013(5) 0.014(6)
C13 0.058(6) 0.120(10) 0.047(6) 0.016(7) -0.012(5) 0.002(7)
C14 0.084(7) 0.109(9) 0.061(6) 0.015(6) -0.022(6) -0.023(7)
C15 0.067(6) 0.099(8) 0.048(5) 0.003(6) -0.002(5) 0.003(7)
C16 0.045(5) 0.065(6) 0.049(5) -0.005(5) 0.006(4) -0.012(5)
C17 0.041(5) 0.065(6) 0.040(4) -0.002(5) -0.002(4) -0.011(5)
C18 0.045(5) 0.061(6) 0.053(5) -0.004(5) -0.005(4) 0.001(5)
C19 0.045(5) 0.060(6) 0.036(4) -0.002(4) -0.005(4) 0.001(5)
C20 0.035(4) 0.048(5) 0.042(4) 0.011(4) -0.007(4) -0.002(4)
C21 0.045(5) 0.064(6) 0.041(5) -0.005(4) 0.007(4) -0.002(5)
C22 0.041(5) 0.057(6) 0.045(5) -0.000(4) -0.000(4) -0.008(5)
C23 0.043(5) 0.060(6) 0.049(5) -0.011(5) -0.003(4) -0.006(5)
C24 0.037(5) 0.055(6) 0.051(5) -0.005(5) 0.001(4) -0.003(5)
C25 0.047(5) 0.074(7) 0.056(6) -0.001(5) 0.002(5) -0.012(6)
C26 0.080(7) 0.081(7) 0.051(6) 0.003(6) 0.004(6) 0.001(7)
C27 0.077(7) 0.094(8) 0.038(5) -0.005(6) 0.009(5) -0.009(7)
C27A 0.048(5) 0.082(7) 0.041(5) -0.009(5) -0.003(4) -0.010(6)
C28 0.031(5) 0.078(7) 0.055(6) -0.019(5) 0.008(4) -0.011(5)
C29 0.033(4) 0.070(7) 0.049(5) -0.003(5) 0.006(4) -0.008(5)
C30 0.035(4) 0.073(7) 0.052(5) -0.005(5) -0.008(4) -0.005(5)
C31 0.042(5) 0.063(6) 0.038(5) -0.011(5) -0.003(4) -0.007(5)
C31A 0.043(5) 0.065(6) 0.033(4) 0.001(4) -0.002(4) -0.017(5)
C32 0.049(6) 0.107(8) 0.065(6) -0.009(6) 0.002(5) -0.004(6)
C33 0.071(7) 0.087(8) 0.117(9) 0.027(7) -0.015(6) -0.002(7)
C34 0.135(11) 0.109(9) 0.075(8) 0.026(7) 0.000(7) -0.010(9)
C35 0.086(7) 0.084(8) 0.056(6) 0.000(5) 0.001(5) 0.012(7)
C36 0.076(7) 0.060(7) 0.094(7) 0.003(6) 0.000(6) -0.012(6)
C37 0.061(6) 0.077(7) 0.055(5) -0.021(5) 0.005(5) -0.015(5)
C38 0.150(11) 0.121(10) 0.058(6) 0.020(7) 0.014(7) 0.004(10)
C39 0.061(7) 0.114(9) 0.107(9) -0.012(8) 0.011(6) 0.010(7)
C40 0.093(8) 0.123(11) 0.108(9) -0.004(8) -0.020(8) 0.004(9)
C41 0.062(6) 0.091(7) 0.054(5) 0.004(5) 0.011(5) 0.012(6)
N1 0.028(4) 0.086(6) 0.072(5) -0.017(5) 0.007(4) -0.004(5)
O1 0.049(4) 0.092(5) 0.125(6) -0.030(5) 0.008(4) 0.010(4)
O2 0.035(4) 0.130(6) 0.087(5) 0.024(5) 0.010(3) -0.003(4)
O3 0.097(6) 0.101(6) 0.074(5) 0.045(5) 0.011(4) 0.007(5)
O4 0.099(5) 0.083(5) 0.071(4) -0.031(4) 0.003(4) -0.021(4)
O5 0.049(3) 0.060(4) 0.060(3) -0.006(3) -0.014(3) -0.012(3)
O6 0.065(4) 0.086(5) 0.068(4) -0.031(4) 0.007(3) -0.025(4)
O7 0.075(5) 0.059(4) 0.088(5) -0.005(4) -0.020(4) -0.015(4)
O8 0.069(4) 0.123(6) 0.055(4) -0.013(4) 0.021(4) 0.000(4)
O9 0.075(4) 0.089(5) 0.038(3) -0.002(3) 0.003(3) 0.022(4)
O10 0.052(4) 0.083(5) 0.054(4) 0.015(4) 0.001(3) 0.013(4)
C1Me 0.118(11) 0.068(8) 0.202(14) -0.004(10) 0.009(11) 0.008(8)
O1Me 0.084(5) 0.107(6) 0.133(6) 0.005(6) -0.021(5) 0.016(5)
O1W 0.162(10) 0.144(9) 0.262(12) 0.092(9) 0.058(9) 0.014(8)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
C1 -0.1560(7) 0.4107(9) 0.4443(4) 0.062(4) aniso . . C
C2 -0.0357(7) 0.4101(7) 0.4482(4) 0.061(3) aniso . . C
C3 0.0178(7) 0.4674(7) 0.4140(4) 0.061(3) aniso . . C
C4 -0.0223(7) 0.5295(7) 0.3716(4) 0.064(4) aniso . . C
C5 0.0354(7) 0.5798(7) 0.3369(4) 0.064(4) aniso . . C
C6 0.1453(7) 0.5829(7) 0.3332(4) 0.060(4) aniso . . C
C7 0.1991(8) 0.6372(7) 0.2989(4) 0.066(4) aniso . . C
C8 0.3126(7) 0.6387(7) 0.2912(4) 0.068(4) aniso . . C
C9 0.3431(7) 0.6229(7) 0.2302(4) 0.071(4) aniso . . C
C10 0.2977(7) 0.5324(7) 0.2083(3) 0.064(4) aniso . . C
C11 0.3043(6) 0.5191(9) 0.1453(4) 0.067(4) aniso . . C
C12 0.2922(7) 0.4245(9) 0.1202(4) 0.067(4) aniso . . C
C13 0.2511(8) 0.3550(9) 0.1493(4) 0.075(5) aniso . . C
C14 0.2322(8) 0.2558(8) 0.1321(4) 0.085(4) aniso . . C
C15 0.2937(8) 0.1861(8) 0.1688(3) 0.071(4) aniso . . C
C16 0.2583(6) 0.1904(6) 0.2286(3) 0.053(3) aniso . . C
C17 0.3098(6) 0.2180(6) 0.2716(3) 0.049(3) aniso . . C
C18 0.2726(6) 0.2255(6) 0.3306(3) 0.053(3) aniso . . C
C19 0.3357(6) 0.1657(6) 0.3704(3) 0.047(3) aniso . . C
C20 0.3258(5) 0.0618(5) 0.3587(3) 0.042(3) aniso . . C
C21 0.2199(6) 0.0269(6) 0.3679(3) 0.050(3) aniso . . C
C22 0.1565(6) -0.0188(6) 0.3337(3) 0.048(3) aniso . . C
C23 0.0549(6) -0.0541(6) 0.3535(3) 0.051(3) aniso . . C
C24 0.0123(6) -0.0198(6) 0.4088(3) 0.048(3) aniso . . C
C25 0.0215(7) -0.0780(8) 0.4545(4) 0.059(3) aniso . . C
C26 -0.0231(8) -0.0553(8) 0.5055(4) 0.070(4) aniso . . C
C27 -0.0843(8) 0.0271(7) 0.5087(3) 0.070(4) aniso . . C
C27a -0.0957(7) 0.0865(7) 0.4631(3) 0.057(3) aniso . . C
C28 -0.1585(6) 0.1744(7) 0.4687(4) 0.055(3) aniso . . C
C29 -0.1531(6) 0.2440(7) 0.4234(3) 0.050(3) aniso . . C
C30 -0.1035(6) 0.2252(7) 0.3756(4) 0.053(3) aniso . . C
C31 -0.0568(6) 0.1303(6) 0.3655(3) 0.048(3) aniso . . C
C31a -0.0438(6) 0.0637(6) 0.4131(3) 0.047(3) aniso . . C
C32 0.0148(7) 0.3498(7) 0.4911(4) 0.074(4) aniso . . C
C33 0.3582(8) 0.7316(7) 0.3140(4) 0.092(5) aniso . . C
C34 0.3261(10) 0.4136(8) 0.0600(4) 0.106(6) aniso . . C
C35 0.2706(8) 0.3296(7) 0.3486(4) 0.075(4) aniso . . C
C36 0.3993(8) 0.0003(6) 0.3937(4) 0.077(4) aniso . . C
C37 0.1824(7) -0.0457(7) 0.2746(3) 0.064(3) aniso . . C
C38 -0.0057(10) -0.1181(8) 0.5566(4) 0.110(6) aniso . . C
C39 -0.3189(7) 0.3302(8) 0.4313(5) 0.094(5) aniso . . C
C40 0.0406(9) -0.2401(9) 0.4414(5) 0.108(5) aniso . . C
C41 -0.0080(7) 0.3055(7) 0.3042(3) 0.069(4) aniso . . C
N1 -0.2034(5) 0.3305(6) 0.4336(3) 0.062(3) aniso . . N
O1 -0.2039(5) 0.4854(5) 0.4513(3) 0.089(3) aniso . . O
O2 0.4527(5) 0.6248(5) 0.2237(3) 0.084(3) aniso . . O
O3 0.3216(6) 0.5893(5) 0.1166(3) 0.091(3) aniso . . O
O4 0.2852(6) 0.0919(5) 0.1493(3) 0.084(3) aniso . . O
O5 0.4422(4) 0.1965(4) 0.3700(2) 0.056(2) aniso . . O
O6 0.0065(5) -0.1130(5) 0.3278(2) 0.073(3) aniso . . O
O7 0.0852(5) -0.1542(5) 0.4509(3) 0.074(3) aniso . . O
O8 -0.2082(5) 0.1882(5) 0.5104(3) 0.083(3) aniso . . O
O9 -0.0310(5) 0.1062(5) 0.3185(2) 0.067(2) aniso . . O
O10 -0.1041(4) 0.2881(4) 0.3331(2) 0.063(2) aniso . . O
C1Me 0.5483(11) 0.4075(9) 0.2963(7) 0.129(6) aniso . . C
O1Me 0.5509(6) 0.5040(6) 0.2982(3) 0.108(3) aniso . . O
O1W -0.2014(9) 0.6672(7) 0.5002(5) 0.189(6) aniso . . O
H3 0.0914(7) 0.4679(7) 0.4192(4) 0.0800000 iso . C3 H
H4 -0.0960(7) 0.5338(7) 0.3676(4) 0.0800000 iso . C4 H
H5 -0.0004(7) 0.6219(7) 0.3121(4) 0.0800000 iso . C5 H
H6 0.1840(7) 0.5407(7) 0.3566(4) 0.0800000 iso . C6 H
H7 0.1590(8) 0.6795(7) 0.2764(4) 0.0800000 iso . C7 H
H8 0.3413(7) 0.5873(7) 0.3122(4) 0.0800000 iso . C8 H
H9 0.3144(7) 0.6737(7) 0.2087(4) 0.0800000 iso . C9 H
H10A 0.2262(7) 0.5285(7) 0.2190(3) 0.0800000 iso . C10 H
H10B 0.3336(7) 0.4813(7) 0.2262(3) 0.0800000 iso . C10 H
H13 0.2299(8) 0.3704(9) 0.1866(4) 0.0800000 iso . C13 H
H14A 0.2519(8) 0.2481(8) 0.0938(4) 0.0800000 iso . C14 H
H14B 0.1600(8) 0.2411(8) 0.1355(4) 0.0800000 iso . C14 H
H15 0.3650(8) 0.2052(8) 0.1677(3) 0.0800000 iso . C15 H
H16 0.1884(6) 0.1704(6) 0.2353(3) 0.0800000 iso . C16 H
H17 0.3806(6) 0.2355(6) 0.2652(3) 0.0800000 iso . C17 H
H18 0.2028(6) 0.2023(6) 0.3310(3) 0.0800000 iso . C18 H
H19 0.3092(6) 0.1768(6) 0.4072(3) 0.0800000 iso . C19 H
H20 0.3411(5) 0.0520(5) 0.3199(3) 0.0800000 iso . C20 H
H21 0.1914(6) 0.0407(6) 0.4040(3) 0.0800000 iso . C21 H
H27 -0.1183(8) 0.0428(7) 0.5431(3) 0.0800000 iso . C27 H
H32A 0.0885(7) 0.3562(7) 0.4885(4) 0.0800000 iso . C32 H
H32B -0.0077(7) 0.3687(7) 0.5276(4) 0.0800000 iso . C32 H
H32C -0.0043(7) 0.2851(7) 0.4848(4) 0.0800000 iso . C32 H
H33A 0.3391(8) 0.7376(7) 0.3526(4) 0.0800000 iso . C33 H
H33B 0.4322(8) 0.7310(7) 0.3109(4) 0.0800000 iso . C33 H
H33C 0.3308(8) 0.7841(7) 0.2934(4) 0.0800000 iso . C33 H
H34A 0.3161(10) 0.3498(8) 0.0475(4) 0.0800000 iso . C34 H
H34B 0.2855(10) 0.4556(8) 0.0374(4) 0.0800000 iso . C34 H
H34C 0.3979(10) 0.4301(8) 0.0567(4) 0.0800000 iso . C34 H
H35A 0.2302(8) 0.3655(7) 0.3225(4) 0.0800000 iso . C35 H
H35B 0.2405(8) 0.3346(7) 0.3851(4) 0.0800000 iso . C35 H
H35C 0.3400(8) 0.3538(7) 0.3494(4) 0.0800000 iso . C35 H
H36A 0.3887(8) -0.0648(6) 0.3842(4) 0.0800000 iso . C36 H
H36B 0.4695(8) 0.0178(6) 0.3855(4) 0.0800000 iso . C36 H
H36C 0.3862(8) 0.0092(6) 0.4328(4) 0.0800000 iso . C36 H
H37A 0.2492(7) -0.0210(7) 0.2650(3) 0.0800000 iso . C37 H
H37B 0.1826(7) -0.1131(7) 0.2703(3) 0.0800000 iso . C37 H
H37C 0.1310(7) -0.0187(7) 0.2505(3) 0.0800000 iso . C37 H
H38A 0.0371(10) -0.1702(8) 0.5455(4) 0.0800000 iso . C38 H
H38B 0.0285(10) -0.0829(8) 0.5854(4) 0.0800000 iso . C38 H
H38C -0.0706(10) -0.1415(8) 0.5704(4) 0.0800000 iso . C38 H
H39A -0.3448(7) 0.3924(8) 0.4390(5) 0.0800000 iso . C39 H
H39B -0.3418(7) 0.3104(8) 0.3950(5) 0.0800000 iso . C39 H
H39C -0.3444(7) 0.2870(8) 0.4589(5) 0.0800000 iso . C39 H
H40A 0.0942(9) -0.2870(9) 0.4397(5) 0.0800000 iso . C40 H
H40B -0.0062(9) -0.2551(9) 0.4712(5) 0.0800000 iso . C40 H
H40C 0.0037(9) -0.2391(9) 0.4067(5) 0.0800000 iso . C40 H
H41A -0.0195(7) 0.3508(7) 0.2750(3) 0.0800000 iso . C41 H
H41B 0.0432(7) 0.3295(7) 0.3295(3) 0.0800000 iso . C41 H
H41C 0.0160(7) 0.2473(7) 0.2882(3) 0.0800000 iso . C41 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.560(10) no
C1 N1 1.320(10) no
C1 O1 1.240(10) no
C2 C3 1.350(10) no
C2 C32 1.490(10) no
C3 C4 1.440(10) no
C3 H3 0.960(10) no
C4 C5 1.320(10) no
C4 H4 0.960(10) no
C5 C6 1.420(10) no
C5 H5 0.960(10) no
C6 C7 1.320(10) no
C6 H6 0.960(10) no
C7 C8 1.480(10) no
C7 H7 0.960(10) no
C8 C9 1.530(10) no
C8 C33 1.540(10) no
C8 H8 0.960(10) no
C9 C10 1.500(10) no
C9 O2 1.420(10) no
C9 H9 0.960(10) no
C10 C11 1.520(10) no
C10 H10A 0.960(10) no
C10 H10B 0.960(10) no
C11 C12 1.480(10) no
C11 O3 1.230(10) no
C12 C13 1.320(10) no
C12 C34 1.520(10) no
C13 C14 1.480(10) no
C13 H13 0.960(10) no
C14 C15 1.540(10) no
C14 H14A 0.960(10) no
C14 H14B 0.960(10) no
C15 C16 1.510(10) no
C15 O4 1.420(10) no
C15 H15 0.960(10) no
C16 C17 1.290(10) no
C16 H16 0.960(10) no
C17 C18 1.500(10) no
C17 H17 0.960(10) no
C18 C19 1.510(10) no
C18 C35 1.540(10) no
C18 H18 0.960(10) no
C19 C20 1.500(10) no
C19 O5 1.444(9) no
C19 H19 0.960(10) no
C20 C21 1.470(10) no
C20 C36 1.540(10) no
C20 H20 0.960(10) no
C21 C22 1.330(10) no
C21 H21 0.960(10) no
C22 C23 1.480(10) no
C22 C37 1.500(10) no
C23 C24 1.510(10) no
C23 O6 1.210(10) no
C24 C25 1.380(10) no
C24 C31A 1.390(10) no
C25 C26 1.390(10) no
C25 O7 1.360(10) no
C26 C27 1.410(10) no
C26 C38 1.530(10) no
C27 C27A 1.390(10) no
C27 H27 0.960(10) no
C27A C28 1.490(10) no
C27A C31A 1.410(10) no
C28 C29 1.470(10) no
C28 O8 1.200(10) no
C29 C30 1.340(10) no
C29 N1 1.410(10) no
C30 C31 1.490(10) no
C30 O10 1.350(10) no
C31 C31A 1.490(10) no
C31 O9 1.230(10) no
C32 H32A 0.960(10) no
C32 H32B 0.960(10) no
C32 H32C 0.960(10) no
C33 H33A 0.960(10) no
C33 H33B 0.960(10) no
C33 H33C 0.960(10) no
C34 H34A 0.960(10) no
C34 H34B 0.960(10) no
C34 H34C 0.960(10) no
C35 H35A 0.960(10) no
C35 H35B 0.960(10) no
C35 H35C 0.960(10) no
C36 H36A 0.960(10) no
C36 H36B 0.960(10) no
C36 H36C 0.960(10) no
C37 H37A 0.960(10) no
C37 H37B 0.960(10) no
C37 H37C 0.960(10) no
C38 H38A 0.960(10) no
C38 H38B 0.960(10) no
C38 H38C 0.960(10) no
C39 N1 1.490(10) no
C39 H39A 0.960(10) no
C39 H39B 0.960(10) no
C39 H39C 0.960(10) no
C40 O7 1.360(10) no
C40 H40A 0.960(10) no
C40 H40B 0.960(10) no
C40 H40C 0.960(10) no
C41 O10 1.440(10) no
C41 H41A 0.960(10) no
C41 H41B 0.960(10) no
C41 H41C 0.960(10) no
C1Me O1Me 1.370(10) no