#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000295.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000295
loop_
_publ_author_name
'Lynch, V. M.'
'Stamford, A.'
'Magnus, P.'
'Davis, B. E.'
_publ_section_title
;
 Structure of 18'-epivinblastine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1563
_journal_page_last               1566
_journal_paper_doi               10.1107/S010827019100029X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         `
_chemical_formula_sum            'C48 H66 N4 O11'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.502(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2759(12)
_cell_length_b                   22.353(3)
_cell_length_c                   10.4051(12)
_cell_volume                     2291.6(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.08397
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_F_000             940
_cod_data_source_file            st0486.cif
_cod_data_source_block           st0486a
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        C48H66N4O11
_cod_database_code               2000295
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1' -.1422(5) .1507(2) .4400(6) .026(2)
C2' -.2464(6) .1122(2) .4832(6) .033(2)
C3' -.3825(6) .1446(3) .4737(6) .039(2)
C4' -.3836(5) .1901(3) .5805(6) .034(2)
O4' -.3223(5) .2448(2) .5492(5) .042(2)
C5' -.2988(7) .1680(3) .7192(6) .038(2)
N6' -.1716(5) .1440(2) .7114(4) .038(2)
C7' -.0461(7) .1526(3) .8120(6) .043(3)
C8' .0677(7) .1743(3) .7532(7) .038(2)
C9' .1317(5) .1276(2) .6864(5) .028(2)
C10' .2555(5) .0990(3) .7580(5) .030(2)
C11' .3405(6) .1035(3) .8882(6) .040(2)
C12' .4571(7) .0687(3) .9267(6) .049(3)
C13' .4924(7) .0299(3) .8381(6) .044(3)
C14' .4100(6) .0244(3) .7087(6) .041(3)
C15' .2929(5) .0591(2) .6703(5) .030(2)
N16' .1940(5) .0632(2) .5504(5) .030(2)
C17' .0962(5) .1043(2) .5597(5) .026(2)
C18' -.0118(5) .1184(2) .4279(5) .026(2)
C19' -.1903(7) .0910(3) .6275(6) .038(2)
C20' -.5291(7) .2051(3) .5796(7) .047(3)
C21' -.5436(7) .2476(4) .6864(7) .064(3)
C22' -.0678(5) .0607(3) .3504(5) .032(2)
O22' -.0577(4) .0115(2) .3989(4) .038(2)
O23' -.1376(4) .0736(2) .2246(4) .039(2)
C23' -.1932(7) .0225(3) .1425(7) .054(3)
N1 .2596(4) .2680(2) .1376(4) .031(2)
C2 .2312(5) .3291(2) .1778(5) .024(2)
C3 .1664(5) .3685(2) .0519(5) .026(2)
O3 .1729(4) .4299(2) .0860(4) .031(2)
C4 .0233(5) .3457(2) -.0142(5) .025(2)
O4 -.0291(3) .3806(2) -.1351(3) .0290(10)
C5 -.0767(5) .3479(2) .0736(5) .026(2)
C6 -.1739(6) .3995(3) .0382(7) .038(2)
C7 -.1836(6) .4437(3) .1180(6) .040(3)
C8 -.0856(6) .4517(3) .2535(7) .039(3)
N9 .0347(4) .4151(2) .2634(4) .030(2)
C10 .1367(7) .4142(3) .3955(7) .045(3)
C11 .1968(6) .3514(3) .4101(6) .032(2)
C12 .1382(6) .3210(2) .2739(5) .028(2)
C13 .1279(5) .2535(2) .2816(5) .026(2)
C14 .0597(5) .2192(3) .3527(5) .029(2)
C15 .0612(5) .1569(2) .3460(5) .024(2)
C16 .1391(5) .1305(2) .2685(5) .026(2)
C17 .2084(6) .1647(2) .1990(5) .030(2)
C18 .2012(5) .2262(2) .2050(5) .025(2)
C19 .0002(5) .3525(2) .2235(5) .026(2)
C20 -.1593(6) .2882(3) .0443(6) .038(2)
C21 -.2678(6) .2783(3) .1163(8) .054(3)
C22 -.0819(6) .3502(3) -.2498(6) .036(2)
O22 -.1093(4) .2984(2) -.2551(4) .049(2)
C23 .2494(6) .3617(3) -.0472(6) .033(2)
O23 .2191(4) .3303(2) -.1456(4) .047(2)
C24 .4441(7) .3920(3) -.1045(7) .054(3)
O24 .3610(4) .3949(2) -.0143(4) .039(2)
C25 .1678(8) .0401(3) .1550(6) .053(3)
O25 .1448(4) .0692(2) .2694(3) .0340(10)
C26 -.1028(8) .3906(3) -.3671(6) .061(3)
C27 .3915(6) .2546(3) .1216(7) .051(3)
O1A .5555(5) .3497(2) .4572(5) .076(2)
C2A .6050(10) .3639(4) .3557(9) .100(4)
O1B .5871(7) .4334(3) .6620(7) .125(3)
C2B .4950(10) .4811(4) .6281(9) .117(5)
H2 .317(5) .346(2) .217(4) .019(13)
H3 .134(5) .440(2) .140(5) .03(2)
H4 .030(5) .308(2) -.044(4) .022(14)
H6 -.232(4) .397(2) -.043(4) .004(11)
H7 -.256(5) .480(2) .092(5) .032(14)
H8A -.127(4) .440(2) .325(4) .017(3)
H8B -.048(5) .494(3) .267(5) .05(2)
H10A .097(5) .422(2) .477(5) .04(2)
H10B .213(6) .454(3) .396(5) .06(2)
H11A .301(5) .350(2) .434(4) .014(12)
H11B .176(5) .335(2) .484(5) .04(2)
H14 .015(4) .238(2) .407(4) .003(11)
H17 .258(4) .145(2) .146(4) .002(10)
H19 -.064(4) .340(2) .273(4) .012(12)
H20A -.0956 .2559 .0697 .04(2)
H20B -.2008 .2852 -.0506 .03(2)
H21A -.3108 .2402 .0921 .07(2)
H21B -.2276 .2799 .2115 .14(4)
H21C -.3342 .3096 .0897 .10(3)
H24A .5221 .4174 -.0733 .13(4)
H24B .4731 .3515 -.1094 .09(3)
H24C .3915 .4049 -.1918 .07(2)
H25A .1471 -.0014 .1625 .031(15)
H25B .2635 .0420 .1647 .06(2)
H25C .1143 .0577 .0728 .09(2)
H26A -.1407 .3682 -.4479 .07(2)
H26B -.1655 .4212 -.3589 .10(3)
H26C -.0191 .4087 -.3703 .09(3)
H27A .3935 .2134 .0960 .12(3)
H27B .4081 .2798 .0532 .10(3)
H27C .4602 .2614 .2046 .20(5)
H1'A -.186(5) .164(2) .346(5) .027(14)
H1'B -.118(4) .180(2) .498(4) .002(11)
H2' -.267(4) .079(2) .420(4) .019(13)
H3'A -.4484 .1146 .4768 .05(2)
H3'B -.4127 .1634 .3874 .06(2)
H4O' -.258(6) .249(3) .602(6) .05(3)
H5'A -.346(5) .141(2) .753(4) .014(13)
H5'B -.279(5) .203(3) .769(5) .04(2)
H7'A -.060(5) .184(3) .884(6) .06(2)
H7'B -.004(5) .119(2) .878(5) .028(14)
H8'A .145(5) .191(2) .827(5) .032(14)
H8'B .026(5) .207(2) .696(5) .026(14)
H11' .324(5) .136(2) .947(5) .035(15)
H12' .525(5) .076(2) 1.016(5) .023(13)
H13' .577(6) .006(3) .876(5) .05(2)
H14' .431(6) .002(3) .648(6) .06(2)
H16' .192(6) .045(3) .477(6) .05(2)
H19'A -.253(6) .065(3) .656(6) .06(2)
H19'B -.098(5) .066(2) .644(4) .031(14)
H20'A -.576(5) .219(2) .484(5) .04(2)
H20'B -.573(6) .168(3) .584(5) .04(2)
H21'A -.6383 .2539 .6769 .11(3)
H21'B -.5007 .2315 .7737 .04(2)
H21'C -.5018 .2850 .6760 .11(3)
H23'A -.2407 .0359 .0540 .07(2)
H23'B -.1209 -.0039 .1379 .08(2)
H23'C -.2550 .0015 .1806 .11(3)
H2AA .6475 .3293 .3300 .129
H2AB .6734 .3943 .3845 .129
H2AC .5344 .3782 .2804 .129
H1B .5726 .4026 .6127 .153
H2BA .4264 .4710 .5472 .146
H2BB .5426 .5155 .6094 .146
H2BC .4433 .4938 .7085 .146
