#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003767.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_2003767
loop_
_publ_author_name
'Mayer, S. C.'
'Carroll, P. J.'
'Joulli\'e, M. M.'
_publ_section_title
;
 The Cyclic Depsipeptide Backbone of the Didemnins
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1609
_journal_page_last               1614
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C42 H66 Br N5 O11, H2 O'
_chemical_formula_sum            'C42 H68 Br N5 O12'
_chemical_formula_weight         914.95
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'MolEN (Fair, 1990)'
_cell_angle_alpha                90.
_cell_angle_beta                 97.64(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.663(4)
_cell_length_b                   15.342(3)
_cell_length_c                   23.557(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      32.8
_cell_measurement_theta_min      11.5
_cell_volume                     4894(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9007
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        18.0
_diffrn_standards_interval_time  58.33
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.49
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     558
_refine_ls_number_reflns         5138
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.11
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      1/\s^2^(F)
_refine_ls_wR_factor_obs         0.077
_reflns_number_observed          5138
_reflns_number_total             8610
_reflns_observed_criterion       F^2^>3\s(F^2^)
_[local]_cod_data_source_file    cr1144.cif
_[local]_cod_data_source_block   cr1144a
_[local]_cod_cif_authors_sg_H-M  'P 21'
_[local]_cod_cif_authors_sg_Hall 'P 2y1'
_cod_original_cell_volume        4894(4)
_cod_database_code               2003767
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br .07942(8) 0 .49987(6)
C1 -.4040(7) .1380(6) .4174(4)
C3 -.3005(6) .0446(6) .4795(4)
C4 -.1922(7) .0527(6) .5004(4)
C5 -.1716(6) .1034(7) .5592(3)
C7 -.1394(7) .2497(7) .6005(4)
C8 -.0421(7) .2947(6) .5925(4)
C9 .0403(7) .2319(7) .5992(4)
C10 .1376(7) .2680(7) .5879(4)
C12 .3072(8) .2331(8) .5963(5)
C13 .3221(7) .2379(7) .5358(5)
C14 .2638(6) .1794(7) .4921(4)
C15 .1902(6) .2339(6) .4494(4)
C17 .0353(6) .2195(7) .3816(4)
C18 -.0562(6) .2562(6) .4054(4)
C20 -.1966(6) .3516(6) .3894(4)
C21 -.2746(6) .2781(6) .3840(3)
C23 -.4379(6) .2285(6) .4026(4)
C25 -.3636(7) .0079(7) .5205(4)
C28 -.2281(7) .3135(7) .6024(4)
C29 -.2223(9) .3480(11) .6638(6)
C30 -.3085(12) .4196(14) .6660(7)
C31 -.3248(9) .2642(11) .5821(6)
C34 .3729(8) .1614(12) .6294(5)
C35 .3529(11) .1500(15) .6919(5)
C36 .4569(13) .1568(17) .6255(7)
C38 .3260(8) .1293(9) .4572(6)
C40 .0012(8) .1465(7) .3425(4)
C41 .0820(9) .0913(10) .3170(5)
C42 .0300(11) .0291(11) .2689(5)
C43 .1478(9) .1498(14) .2888(5)
C45 -.0830(8) .3565(8) .3190(5)
C46 -.1795(9) .3972(9) .2921(6)
C47 -.2232(8) .4274(7) .3474(5)
C49 -.3765(7) .3742(7) .4419(4)
C50 -.4954(7) .2300(7) .3403(4)
C51 -.5351(6) .3189(7) .3212(3)
C52 -.4943(6) .3678(7) .2818(4)
C53 -.5322(7) .4460(7) .2610(3)
C54 -.6103(7) .4809(7) .2788(3)
C55 -.6547(7) .4348(8) .3200(4)
C56 -.6150(7) .3568(8) .3407(4)
C58 -.7281(11) .5935(10) .2700(5)
N6 -.1594(5) .1887(5) .5526(3)
N16 .1056(6) .1896(5) .4290(3)
N19 -.1077(5) .3166(5) .3726(3)
N22 -.3576(5) .2936(5) .4121(3)
N26 -.1483(6) -.0334(6) .5127(3)
O2 -.3305(4) .1314(4) .4621(2)
O11 .2101(4) .2093(5) .6056(3)
O24 -.4444(5) .0742(5) .3948(3)
O27 -.1688(6) .0662(5) .6046(2)
O32 -.0213(6) .3686(5) .6268(3)
O33 .1538(5) .3350(5) .5666(3)
O37 .3856(6) .2840(7) .5210(4)
O39 .2073(4) .3086(4) .4329(3)
O44 -.0811(4) .2292(4) .4502(2)
O48 -.2685(4) .2122(4) .3559(2)
O57 -.6466(5) .5553(5) .2538(3)
Ow -.2168(6) -.0015(6) .8612(3)
Br' .07007(7) -.04447(8) .97901(5)
C1' -.4108(6) .0849(7) .9200(4)
C3' -.3049(6) -.0061(6) .9871(4)
C4' -.1942(6) .0019(6) 1.0035(3)
C5' -.1645(6) .0351(5) 1.0629(3)
C7' -.1226(6) .1662(6) 1.1233(4)
C8' -.0242(6) .2180(6) 1.1186(3)
C9' .0555(6) .1599(6) 1.1023(3)
C10' .1430(6) .2104(6) 1.0912(4)
C12' .3161(6) .1946(7) 1.0780(4)
C13' .3387(7) .1586(7) 1.0234(4)
C14' .2614(6) .1184(6) .9798(4)
C15' .1942(5) .1912(6) .9538(3)
C17' .0311(6) .2147(6) .8953(3)
C18' -.0621(5) .2336(5) .9233(3)
C20' -.2136(6) .3147(5) .9188(4)
C21' -.2849(5) .2406(5) .9023(3)
C23' -.4469(6) .1734(6) .9050(3)
C25' -.3624(7) -.0379(7) 1.0339(4)
C28' -.2033(7) .2209(7) 1.1437(4)
C29' -.2859(8) .1657(9) 1.1573(5)
C30' -.3478(10) .2071(11) 1.1969(6)
C31' -.2364(8) .2938(9) 1.1040(6)
C34' .3934(7) .1800(8) 1.1299(4)
C35' .3668(11) .2262(14) 1.1809(6)
C36' .4071(9) .0876(10) 1.1434(6)
C38' .3034(7) .0676(7) .9325(5)
C40' -.0003(6) .1670(7) .8394(4)
C41' .0821(8) .1612(9) .7988(4)
C42' .0420(11) .1034(11) .7501(5)
C43' .1080(10) .2508(12) .7773(5)
C45' -.0959(7) .3614(7) .8557(4)
C46' -.1833(9) .4133(9) .8452(5)
C47' -.2474(7) .3992(6) .8869(4)
C49' -.4019(7) .3095(7) .9622(4)
C50' -.4884(6) .1790(7) .8406(3)
C51' -.5297(6) .2662(6) .8225(4)
C52' -.4815(8) .3153(9) .7811(4)
C53' -.5194(10) .3928(10) .7585(5)
C54' -.6131(10) .4195(9) .7767(5)
C55' -.6582(8) .3764(7) .8184(5)
C56' -.6141(7) .2979(8) .8411(4)
C58' -.687(3) .5250(15) .6968(10)
N6' -.1565(5) .1227(4) 1.0681(2)
N16' .1037(5) .1629(5) .9357(3)
N19' -.1170(4) .2984(4) .9000(3)
N22' -.3727(5) .2413(4) .9235(3)
N26' -.1534(5) -.0854(5) .9984(3)
O2' -.3402(4) .0804(4) .9677(2)
O11' .2219(4) .1561(4) 1.0896(3)
O24' -.4448(5) .0190(4) .8962(3)
O27' -.1467(5) -.0151(4) 1.1027(2)
O32' .0088(5) .2541(5) 1.1738(2)
O33' .1478(4) .2861(4) 1.0835(3)
O37' .4277(5) .1622(8) 1.0138(3)
O39' .2239(4) .2635(4) .9466(3)
O44' -.0838(4) .1882(4) .9640(2)
O48' -.2648(4) .1826(4) .8697(2)
O57' -.6570(10) .4923(7) .7556(4)
Ow' .0318(6) .4297(6) 1.1598(3)
H3 -.3116 .0027 .4497
H4 -.1639 .0821 .4715
HN6 -.1649 .2120 .5142
H7 -.1313 .2209 .6355
H8 -.0508 .3183 .5542
H9a .0242 .1866 .5723
H9b .0480 .2111 .6365
H12 .3250 .2915 .6093
H14 .2296 .1379 .5114
HN16 .0935 .1374 .4472
H17 .0660 .2631 .3612
H20 -.1905 .3720 .4281
H23 -.4805 .2448 .4290
H25a -.3427 -.0495 .5317
H25b -.3595 .0434 .5544
H25c -.4312 .0057 .5037
H26a -.0808 -.0289 .5259
H26b -.1811 -.0627 .5411
H26c -.1580 -.0681 .4785
H28 -.2259 .3635 .5777
H29a -.1642 .3698 .6778
H29b -.2415 .2995 .6883
H30a -.3127 .4446 .7029
H30b -.3004 .4691 .6403
H30c -.3757 .3978 .6522
H31a -.3315 .2472 .5413
H31b -.3391 .2165 .6033
H31c -.3854 .3047 .5816
H34 .3557 .0951 .6053
H35a .2879 .1346 .6986
H35b .3989 .1138 .7165
H35c .3638 .2099 .7098
H36a .4755 .1757 .5890
H36b .4677 .2320 .6429
H36c .5027 .1360 .6496
H38a .2887 .0921 .4313
H38b .3655 .1671 .4374
H38c .3723 .0932 .4827
H40a -.0420 .1692 .3098
H40b -.0374 .1065 .3617
H41 .1188 .0515 .3433
H42a -.0158 -.0115 .2838
H42b -.0094 .0601 .2380
H42c .0752 -.0072 .2510
H43a .1843 .1885 .3185
H43b .2013 .1188 .2731
H43c .1167 .1863 .2601
H45a -.0331 .3982 .3247
H45b -.0644 .3118 .2932
H46a -.2195 .3569 .2693
H46b -.1656 .4457 .2680
H47a -.1932 .4803 .3599
H47b -.2916 .4338 .3374
H49a -.4339 .3735 .4587
H49b -.3207 .3879 .4715
H49c -.3789 .4234 .4152
H50a -.5515 .1910 .3408
H50b -.4549 .2093 .3150
H52 -.4362 .3457 .2676
H53 -.5010 .4749 .2329
H55 -.7119 .4590 .3348
H56 -.6468 .3285 .3694
H58a -.7472 .6464 .2489
H58b -.7863 .5549 .2627
H58c -.7214 .6074 .3098
H3' -.3175 -.0482 .9579
H4' -.1685 .0434 .9793
HN6' -.1716 .1577 1.0350
H7' -.1114 .1233 1.1525
H8' -.0321 .2591 1.0883
H9a' .0310 .1284 1.0690
H9b' .0738 .1201 1.1331
H12' .3119 .2566 1.0761
H14' .2266 .0756 .9978
HN16' .0825 .1084 .9483
H17' .0657 .2664 .8873
H20' -.2106 .3192 .9588
H23' -.5013 .1851 .9242
H25a' -.3375 -.0954 1.0481
H25b' -.3519 .0001 1.0675
H25c' -.4300 -.0431 1.0222
H26a' -.0832 -.0850 1.0089
H26b' -.1809 -.1249 1.0239
H26c' -.1683 -.1067 .9605
H28' -.1754 .2510 1.1768
H29a' -.2574 .1115 1.1750
H29b' -.3271 .1494 1.1235
H30a' -.3999 .1677 1.2049
H30b' -.3090 .2202 1.2329
H30c' -.3771 .2586 1.1810
H31a' -.1817 .3274 1.0945
H31b' -.2683 .2694 1.0670
H31c' -.2825 .3300 1.1180
H34' .4562 .1995 1.1226
H35a' .3530 .2894 1.1708
H35b' .3003 .2070 1.1898
H35c' .4101 .2241 1.2133
H36a' .4267 .0550 1.1113
H36b' .4565 .0771 1.1755
H36c' .3466 .0600 1.1521
H38a' .2497 .0421 .9054
H38b' .3416 .1024 .9106
H38c' .3428 .0189 .9478
H40a' -.0549 .1991 .8193
H40b' -.0185 .1110 .8467
H41' .1450 .1438 .8163
H42a' .0251 .0475 .7646
H42b' -.0210 .1270 .7302
H42c' .0845 .0962 .7227
H43a' .1338 .2933 .8101
H43b' .1547 .2552 .7519
H43c' .0491 .2860 .7594
H45a' -.0400 .3967 .8690
H45b' -.0826 .3318 .8216
H46a' -.2178 .3972 .8083
H46b' -.1655 .4726 .8443
H47a' -.2424 .4472 .9137
H47b' -.3144 .3947 .8700
H49a' -.4661 .2979 .9713
H49b' -.3564 .3115 .9964
H49c' -.4024 .3656 .9439
H50a' -.5381 .1366 .8320
H50b' -.4353 .1666 .8184
H52' -.4223 .2932 .7695
H53' -.4869 .4266 .7328
H55' -.7163 .3988 .8312
H56' -.6433 .2669 .8695
H58a' -.7109 .5690 .7142
H58b' -.6498 .5000 .6860
H58c' -.7487 .4738 .7070
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C23 C1 O2 115.2(8) no
C23 C1 O24 122.8(8) no
O2 C1 O24 121.7(9) no
C4 C3 C25 116.7(7) no
C4 C3 O2 104.3(7) no
C25 C3 O2 111.6(8) no
C3 C4 C5 112.4(8) no
C3 C4 N26 110.4(7) no
C5 C4 N26 104.5(7) no
C4 C5 N6 113.1(7) no
C4 C5 O27 121.6(9) no
N6 C5 O27 125.3(8) no
C8 C7 C28 114.3(8) no
C8 C7 N6 105.6(7) no
C28 C7 N6 111.0(7) no
C7 C8 C9 110.9(8) no
C7 C8 O32 114.0(8) no
C9 C8 O32 112.0(8) no
C8 C9 C10 115.1(9) no
C9 C10 O11 109.3(8) no
C9 C10 O33 128.3(9) no
C40 C41 C42 109.2(10) no
C40 C41 C43 110.0(12) no
C42 C41 C43 106.7(10) no
C46 C45 N19 104.0(9) no
C45 C46 C47 100.4(9) no
C20 C47 C46 103.1(8) no
C23 C50 C51 113.9(8) no
C50 C51 C52 122.3(8) no
C50 C51 C56 123.6(9) no
C52 C51 C56 114.1(9) no
C51 C52 C53 123.6(8) no
C52 C53 C54 121.8(9) no
C53 C54 C55 117.5(9) no
C53 C54 O57 118.2(8) no
C55 C54 O57 124.2(9) no
C54 C55 C56 119.8(9) no
C51 C56 C55 123.0(9) no
C5 N6 C7 123.6(7) no
C15 N16 C17 123.7(8) no
C18 N19 C20 119.9(7) no
C18 N19 C45 127.8(8) no
C13' C14' C38' 114.1(7) no
C15' C14' C38' 110.1(7) no
C14' C15' N16' 112.1(7) no
C14' C15' O39' 122.5(7) no
N16' C15' O39' 125.1(7) no
C18' C17' C40' 108.0(6) no
C18' C17' N16' 110.0(6) no
C40' C17' N16' 112.4(7) no
C17' C18' N19' 114.9(7) no
C17' C18' O44' 121.1(7) no
N19' C18' O44' 123.9(7) no
C21' C20' C47' 111.5(6) no
C21' C20' N19' 111.6(6) no
C47' C20' N19' 102.7(7) no
C20' C21' N22' 117.9(7) no
C20' C21' O48' 120.9(7) no
N22' C21' O48' 121.2(7) no
C1' C23' C50' 110.6(7) no
C1' C23' N22' 112.7(6) no
C50' C23' N22' 113.4(7) no
C7' C28' C29' 111.1(9) no
O11 C10 O33 122.4(9) no
C13 C12 C34 112.0(10) no
C13 C12 O11 114.5(8) no
C34 C12 O11 103.3(9) no
C12 C13 C14 120.2(9) no
C12 C13 O37 120.5(10) no
C14 C13 O37 119.2(10) no
C13 C14 C15 110.8(8) no
C13 C14 C38 113.4(8) no
C15 C14 C38 106.7(8) no
C14 C15 N16 113.5(8) no
C14 C15 O39 124.2(7) no
N16 C15 O39 122.2(7) no
C18 C17 C40 107.4(7) no
C18 C17 N16 108.7(7) no
C40 C17 N16 111.1(8) no
C17 C18 N19 115.4(7) no
C17 C18 O44 121.5(7) no
N19 C18 O44 123.0(8) no
C21 C20 C47 113.4(7) no
C21 C20 N19 107.8(7) no
C47 C20 N19 104.0(8) no
C20 C21 N22 115.4(7) no
C20 C21 O48 123.6(8) no
N22 C21 O48 120.9(8) no
C1 C23 C50 109.5(7) no
C1 C23 N22 113.2(7) no
C50 C23 N22 113.7(7) no
C7 C28 C29 107.5(8) no
C7 C28 C31 108.7(10) no
C29 C28 C31 113.4(10) no
C28 C29 C30 108.6(11) no
C12 C34 C35 113.2(12) no
C12 C34 C36 120.6(17) no
C35 C34 C36 111.7(13) no
C17 C40 C41 117.7(9) no
C20 N19 C45 112.2(7) no
C21 N22 C23 116.2(7) no
C21 N22 C49 125.0(7) no
C23 N22 C49 118.1(7) no
C1 O2 C3 116.4(7) no
C10 O11 C12 116.2(8) no
C54 O57 C58 120.7(9) no
C23' C1' O2' 114.6(7) no
C23' C1' O24' 124.2(7) no
O2' C1' O24' 120.9(8) no
C4' C3' C25' 115.8(7) no
C4' C3' O2' 106.4(7) no
C25' C3' O2' 109.7(7) no
C3' C4' C5' 113.9(7) no
C3' C4' N26' 106.5(7) no
C5' C4' N26' 109.2(6) no
C4' C5' N6' 115.6(6) no
C4' C5' O27' 120.6(7) no
N6' C5' O27' 123.7(7) no
C8' C7' C28' 114.0(8) no
C8' C7' N6' 109.6(7) no
C28' C7' N6' 112.0(7) no
C7' C8' C9' 112.0(7) no
C7' C8' O32' 107.5(7) no
C9' C8' O32' 108.2(6) no
C8' C9' C10' 111.6(7) no
C9' C10' O11' 110.2(7) no
C9' C10' O33' 127.3(8) no
O11' C10' O33' 122.4(8) no
C13' C12' C34' 116.3(8) no
C13' C12' O11' 107.6(7) no
C34' C12' O11' 108.8(8) no
C12' C13' C14' 122.8(8) no
C12' C13' O37' 117.3(8) no
C14' C13' O37' 119.9(8) no
C13' C14' C15' 107.8(8) no
C7' C28' C31' 112.9(9) no
C29' C28' C31' 112.9(8) no
C28' C29' C30' 114.0(12) no
C12' C34' C35' 111.2(10) no
C12' C34' C36' 111.9(9) no
C35' C34' C36' 109.0(11) no
C17' C40' C41' 114.4(7) no
C40' C41' C42' 106.3(10) no
C40' C41' C43' 111.6(11) no
C42' C41' C43' 111.0(9) no
C46' C45' N19' 104.5(8) no
C45' C46' C47' 111.9(10) no
C20' C47' C46' 107.1(9) no
C23' C50' C51' 113.9(8) no
C50' C51' C52' 117.8(8) no
C50' C51' C56' 121.9(9) no
C52' C51' C56' 120.2(9) no
C51' C52' C53' 121.7(10) no
C52' C53' C54' 115.3(12) no
C53' C54' C55' 124.0(12) no
C53' C54' O57' 119.8(12) no
C55' C54' O57' 116.0(12) no
C54' C55' C56' 117.6(11) no
C51' C56' C55' 120.8(10) no
C5' N6' C7' 122.7(6) no
C15' N16' C17' 122.6(7) no
C18' N19' C20' 119.1(7) no
C18' N19' C45' 129.2(7) no
C20' N19' C45' 111.7(6) no
C21' N22' C23' 119.3(6) no
C21' N22' C49' 123.8(7) no
C23' N22' C49' 116.8(6) no
C1' O2' C3' 117.7(6) no
C10' O11' C12' 118.2(7) no
C54' O57' C58' 134.(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C23 1.490(13) no
C1 O2 1.359(10) no
C1 O24 1.212(12) no
C3 C4 1.502(12) no
C3 C25 1.487(14) no
C3 O2 1.437(11) no
C4 C5 1.580(12) no
C4 N26 1.464(12) no
C5 N6 1.331(12) no
C5 O27 1.209(10) no
C7 C8 1.532(13) no
C7 C28 1.563(14) no
C28 C31 1.542(17) no
C29 C30 1.62(2) no
C34 C35 1.542(18) no
C34 C36 1.17(2) no
C40 C41 1.574(17) no
C41 C42 1.575(19) no
C41 C43 1.49(2) no
C45 C46 1.520(16) no
C45 N19 1.482(14) no
C46 C47 1.572(18) no
C49 N22 1.462(13) no
C50 C51 1.514(14) no
C12' O11' 1.474(11) no
C13' C14' 1.503(12) no
C13' O37' 1.268(11) no
C14' C15' 1.522(12) no
C14' C38' 1.533(15) no
C15' N16' 1.326(9) no
C15' O39' 1.201(11) no
C17' C18' 1.537(11) no
C17' C40' 1.518(12) no
C17' N16' 1.507(10) no
C18' N19' 1.320(10) no
C18' O44' 1.253(9) no
C7 N6 1.462(11) no
C8 C9 1.473(14) no
C8 O32 1.399(12) no
C9 C10 1.495(14) no
C10 O11 1.362(11) no
C10 O33 1.178(12) no
C12 C13 1.469(16) no
C12 C34 1.561(19) no
C12 O11 1.420(13) no
C13 C14 1.510(14) no
C13 O37 1.206(14) no
C14 C15 1.567(12) no
C14 C38 1.476(17) no
C15 N16 1.372(11) no
C15 O39 1.242(12) no
C17 C18 1.543(12) no
C17 C40 1.485(14) no
C17 N16 1.448(10) no
C18 N19 1.345(10) no
C18 O44 1.223(10) no
C20 C21 1.545(12) no
C20 C47 1.539(14) no
C20 N19 1.431(12) no
C21 N22 1.408(11) no
C21 O48 1.218(10) no
C23 C50 1.569(12) no
C23 N22 1.477(11) no
C28 C29 1.532(18) no
C51 C52 1.368(13) no
C51 C56 1.369(13) no
C52 C53 1.372(14) no
C53 C54 1.312(13) no
C54 C55 1.401(14) no
C54 O57 1.349(12) no
C55 C56 1.376(15) no
C58 O57 1.357(16) no
C1' C23' 1.471(13) no
C1' O2' 1.381(9) no
C1' O24' 1.218(11) no
C3' C4' 1.515(11) no
C3' C25' 1.518(14) no
C3' O2' 1.464(10) no
C4' C5' 1.494(10) no
C4' N26' 1.463(11) no
C5' N6' 1.353(10) no
C5' O27' 1.212(9) no
C7' C8' 1.578(12) no
C7' C28' 1.514(13) no
C7' N6' 1.480(10) no
C8' C9' 1.496(12) no
C8' O32' 1.430(10) no
C9' C10' 1.477(12) no
C10' O11' 1.366(10) no
C10' O33' 1.180(11) no
C12' C13' 1.471(14) no
C12' C34' 1.520(12) no
C20' C21' 1.515(11) no
C20' C47' 1.538(12) no
C20' N19' 1.468(11) no
C21' N22' 1.360(10) no
C21' O48' 1.230(10) no
C23' C50' 1.550(11) no
C23' N22' 1.477(10) no
C28' C29' 1.481(16) no
C28' C31' 1.489(16) no
C29' C30' 1.482(19) no
C34' C35' 1.483(19) no
C34' C36' 1.461(19) no
C40' C41' 1.574(14) no
C41' C42' 1.495(17) no
C41' C43' 1.52(2) no
C45' C46' 1.430(16) no
C45' N19' 1.478(12) no
C46' C47' 1.418(17) no
C49' N22' 1.477(12) no
C50' C51' 1.492(14) no
C51' C52' 1.457(15) no
C51' C56' 1.375(14) no
C52' C53' 1.376(19) no
C53' C54' 1.46(2) no
C54' C55' 1.393(17) no
C54' O57' 1.335(17) no
C55' C56' 1.419(15) no
C58' O57' 1.48(3) 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_publ_flag
O2 C1 C23 N22 34.0(11) no
C23 C1 O2 C3 176.5(7) no
O2 C3 C4 C5 71.1(8) no
C4 C3 O2 C1 147.5(7) no
C3 C4 C5 N6 -91.9(9) no
C4 C5 N6 C7 -180.0(10) no
N6 C7 C8 C9 -65.7(9) no
C8 C7 N6 C5 122.6(9) no
C7 C8 C9 C10 175.7(7) no
C8 C9 C10 O11 168.8(7) no
C9 C10 O11 C12 178.3(8) no
O11 C12 C13 C14 -31.0(14) no
C13 C12 O11 C10 -67.0(12) no
C12 C13 C14 C15 113.0(10) no
C13 C14 C15 N16 -149.0(8) no
C14 C15 N16 C17 -168.2(7) no
N16 C17 C18 N19 153.8(8) no
C18 C17 N16 C15 -104.7(9) no
C17 C18 N19 C20 176.8(7) no
N19 C20 C21 N22 164.6(7) no
C21 C20 N19 C18 -68.3(9) no
C20 C21 N22 C23 173.8(7) no
C1 C23 N22 C21 56.0(10) no
O2' C1' C23' N22' 27.9(9) no
C23' C1' O2' C3' 176.6(7) no
O2' C3' C4' C5' 83.9(8) no
C4' C3' O2' C1' 138.7(7) no
C3' C4' C5' N6' -89.6(9) no
C4' C5' N6' C7' -176.7(7) no
N6' C7' C8' C9' -57.7(9) no
C8' C7' N6' C5' 118.0(8) no
C7' C8' C9' C10' 173.1(7) no
C8' C9' C10' O11' 165.9(7) no
C9' C10' O11' C12' 179.0(7) no
O11' C12' C13' C14' 20.0(13) no
C13' C12' O11' C10' -116.0(8) no
C12' C13' C14' C15' 70.0(11) no
C13' C14' C15' N16' -151.9(7) no
C14' C15' N16' C17' -163.8(7) no
N16' C17' C18' N19' 160.9(7) no
C18' C17' N16' C15' -121.0(8) no
C17' C18' N19' C20' 172.5(7) no
N19' C20' C21' N22' 171.4(6) no
C21' C20' N19' C18' -66.2(9) no
C20' C21' N22' C23' 175.7(7) no
C1' C23' N22' C21' 60.8(9) no