#------------------------------------------------------------------------------
#$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003767.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_compound_source        'MeOH evaporation'
_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
_atom_site_B_iso_or_equiv
Br .07942(8) 0 .49987(6) 8.41(3)
C1 -.4040(7) .1380(6) .4174(4) 6.9(3)
C3 -.3005(6) .0446(6) .4795(4) 6.0(2)
C4 -.1922(7) .0527(6) .5004(4) 5.9(2)
C5 -.1716(6) .1034(7) .5592(3) 5.9(2)
C7 -.1394(7) .2497(7) .6005(4) 6.2(2)
C8 -.0421(7) .2947(6) .5925(4) 6.3(2)
C9 .0403(7) .2319(7) .5992(4) 6.9(3)
C10 .1376(7) .2680(7) .5879(4) 6.4(2)
C12 .3072(8) .2331(8) .5963(5) 9.3(3)
C13 .3221(7) .2379(7) .5358(5) 7.7(3)
C14 .2638(6) .1794(7) .4921(4) 6.5(2)
C15 .1902(6) .2339(6) .4494(4) 5.7(2)
C17 .0353(6) .2195(7) .3816(4) 6.0(2)
C18 -.0562(6) .2562(6) .4054(4) 5.1(2)
C20 -.1966(6) .3516(6) .3894(4) 5.8(2)
C21 -.2746(6) .2781(6) .3840(3) 5.3(2)
C23 -.4379(6) .2285(6) .4026(4) 5.7(2)
C25 -.3636(7) .0079(7) .5205(4) 7.4(3)
C28 -.2281(7) .3135(7) .6024(4) 8.6(3)
C29 -.2223(9) .3480(11) .6638(6) 13.4(5)
C30 -.3085(12) .4196(14) .6660(7) 16.9(6)
C31 -.3248(9) .2642(11) .5821(6) 11.5(4)
C34 .3729(8) .1614(12) .6294(5) 11.4(4)
C35 .3529(11) .1500(15) .6919(5) 15.3(6)
C36 .4569(13) .1568(17) .6255(7) 31.9(7)
C38 .3260(8) .1293(9) .4572(6) 11.2(4)
C40 .0012(8) .1465(7) .3425(4) 7.3(3)
C41 .0820(9) .0913(10) .3170(5) 10.7(4)
C42 .0300(11) .0291(11) .2689(5) 13.6(5)
C43 .1478(9) .1498(14) .2888(5) 14.9(6)
C45 -.0830(8) .3565(8) .3190(5) 8.5(3)
C46 -.1795(9) .3972(9) .2921(6) 10.3(4)
C47 -.2232(8) .4274(7) .3474(5) 8.5(3)
C49 -.3765(7) .3742(7) .4419(4) 7.6(3)
C50 -.4954(7) .2300(7) .3403(4) 6.5(2)
C51 -.5351(6) .3189(7) .3212(3) 5.9(2)
C52 -.4943(6) .3678(7) .2818(4) 6.2(2)
C53 -.5322(7) .4460(7) .2610(3) 6.6(2)
C54 -.6103(7) .4809(7) .2788(3) 6.5(2)
C55 -.6547(7) .4348(8) .3200(4) 7.4(3)
C56 -.6150(7) .3568(8) .3407(4) 6.7(2)
C58 -.7281(11) .5935(10) .2700(5) 11.6(4)
N6 -.1594(5) .1887(5) .5526(3) 5.3(2)
N16 .1056(6) .1896(5) .4290(3) 5.8(2)
N19 -.1077(5) .3166(5) .3726(3) 5.7(2)
N22 -.3576(5) .2936(5) .4121(3) 5.6(2)
N26 -.1483(6) -.0334(6) .5127(3) 7.1(2)
O2 -.3305(4) .1314(4) .4621(2) 5.7(1)
O11 .2101(4) .2093(5) .6056(3) 7.8(2)
O24 -.4444(5) .0742(5) .3948(3) 8.4(2)
O27 -.1688(6) .0662(5) .6046(2) 8.4(2)
O32 -.0213(6) .3686(5) .6268(3) 10.4(2)
O33 .1538(5) .3350(5) .5666(3) 8.8(2)
O37 .3856(6) .2840(7) .5210(4) 12.6(3)
O39 .2073(4) .3086(4) .4329(3) 7.1(2)
O44 -.0811(4) .2292(4) .4502(2) 5.8(1)
O48 -.2685(4) .2122(4) .3559(2) 6.0(1)
O57 -.6466(5) .5553(5) .2538(3) 8.6(2)
Ow -.2168(6) -.0015(6) .8612(3) 9.7(2)
Br' .07007(7) -.04447(8) .97901(5) 7.03(2)
C1' -.4108(6) .0849(7) .9200(4) 5.7(2)
C3' -.3049(6) -.0061(6) .9871(4) 5.6(2)
C4' -.1942(6) .0019(6) 1.0035(3) 4.6(2)
C5' -.1645(6) .0351(5) 1.0629(3) 4.8(2)
C7' -.1226(6) .1662(6) 1.1233(4) 5.6(2)
C8' -.0242(6) .2180(6) 1.1186(3) 5.7(2)
C9' .0555(6) .1599(6) 1.1023(3) 5.4(2)
C10' .1430(6) .2104(6) 1.0912(4) 5.4(2)
C12' .3161(6) .1946(7) 1.0780(4) 6.9(2)
C13' .3387(7) .1586(7) 1.0234(4) 6.7(2)
C14' .2614(6) .1184(6) .9798(4) 5.7(2)
C15' .1942(5) .1912(6) .9538(3) 4.9(2)
C17' .0311(6) .2147(6) .8953(3) 5.1(2)
C18' -.0621(5) .2336(5) .9233(3) 4.5(2)
C20' -.2136(6) .3147(5) .9188(4) 4.8(2)
C21' -.2849(5) .2406(5) .9023(3) 4.4(2)
C23' -.4469(6) .1734(6) .9050(3) 5.1(2)
C25' -.3624(7) -.0379(7) 1.0339(4) 7.7(3)
C28' -.2033(7) .2209(7) 1.1437(4) 7.3(3)
C29' -.2859(8) .1657(9) 1.1573(5) 9.8(3)
C30' -.3478(10) .2071(11) 1.1969(6) 12.0(4)
C31' -.2364(8) .2938(9) 1.1040(6) 10.3(4)
C34' .3934(7) .1800(8) 1.1299(4) 7.3(3)
C35' .3668(11) .2262(14) 1.1809(6) 15.9(6)
C36' .4071(9) .0876(10) 1.1434(6) 12.7(4)
C38' .3034(7) .0676(7) .9325(5) 8.2(3)
C40' -.0003(6) .1670(7) .8394(4) 6.2(2)
C41' .0821(8) .1612(9) .7988(4) 8.8(3)
C42' .0420(11) .1034(11) .7501(5) 13.3(4)
C43' .1080(10) .2508(12) .7773(5) 12.6(5)
C45' -.0959(7) .3614(7) .8557(4) 7.0(2)
C46' -.1833(9) .4133(9) .8452(5) 11.8(4)
C47' -.2474(7) .3992(6) .8869(4) 7.0(3)
C49' -.4019(7) .3095(7) .9622(4) 7.0(2)
C50' -.4884(6) .1790(7) .8406(3) 6.2(2)
C51' -.5297(6) .2662(6) .8225(4) 5.9(2)
C52' -.4815(8) .3153(9) .7811(4) 8.3(3)
C53' -.5194(10) .3928(10) .7585(5) 11.3(4)
C54' -.6131(10) .4195(9) .7767(5) 10.4(4)
C55' -.6582(8) .3764(7) .8184(5) 8.4(3)
C56' -.6141(7) .2979(8) .8411(4) 7.5(3)
C58' -.6873(31) .5250(15) .6968(10) 39(2)
N6' -.1565(5) .1227(4) 1.0681(2) 4.6(1)
N16' .1037(5) .1629(5) .9357(3) 5.3(2)
N19' -.1170(4) .2984(4) .9000(3) 4.8(2)
N22' -.3727(5) .2413(4) .9235(3) 4.8(2)
N26' -.1534(5) -.0854(5) .9984(3) 6.0(2)
O2' -.3402(4) .0804(4) .9677(2) 5.3(1)
O11' .2219(4) .1561(4) 1.0896(3) 6.0(1)
O24' -.4448(5) .0190(4) .8962(3) 7.9(2)
O27' -.1467(5) -.0151(4) 1.1027(2) 7.0(2)
O32' .0088(5) .2541(5) 1.1738(2) 7.2(2)
O33' .1478(4) .2861(4) 1.0835(3) 7.4(2)
O37' .4277(5) .1622(8) 1.0138(3) 11.8(3)
O39' .2239(4) .2635(4) .9466(3) 6.2(1)
O44' -.0838(4) .1882(4) .9640(2) 5.0(1)
O48' -.2648(4) .1826(4) .8697(2) 5.1(1)
O57' -.657(1) .4923(7) .7556(4) 17.7(4)
Ow' .0318(6) .4297(6) 1.1598(3) 10.7(2)
H3 -.3116 .0027 .4497 7
H4 -.1639 .0821 .4715 7
HN6 -.1649 .2120 .5142 6
H7 -.1313 .2209 .6355 8
H8 -.0508 .3183 .5542 7
H9a .0242 .1866 .5723 8
H9b .0480 .2111 .6365 8
H12 .3250 .2915 .6093 10
H14 .2296 .1379 .5114 8
HN16 .0935 .1374 .4472 7
H17 .0660 .2631 .3612 7
H20 -.1905 .3720 .4281 7
H23 -.4805 .2448 .4290 7
H25a -.3427 -.0495 .5317 9
H25b -.3595 .0434 .5544 9
H25c -.4312 .0057 .5037 9
H26a -.0808 -.0289 .5259 8
H26b -.1811 -.0627 .5411 8
H26c -.1580 -.0681 .4785 8
H28 -.2259 .3635 .5777 11
H29a -.1642 .3698 .6778 15
H29b -.2415 .2995 .6883 15
H30a -.3127 .4446 .7029 19
H30b -.3004 .4691 .6403 19
H30c -.3757 .3978 .6522 19
H31a -.3315 .2472 .5413 13
H31b -.3391 .2165 .6033 13
H31c -.3854 .3047 .5816 13
H34 .3557 .0951 .6053 16
H35a .2879 .1346 .6986 17
H35b .3989 .1138 .7165 17
H35c .3638 .2099 .7098 17
H36a .4755 .1757 .5890 24
H36b .4677 .2320 .6429 24
H36c .5027 .1360 .6496 24
H38a .2887 .0921 .4313 13
H38b .3655 .1671 .4374 13
H38c .3723 .0932 .4827 13
H40a -.0420 .1692 .3098 9
H40b -.0374 .1065 .3617 9
H41 .1188 .0515 .3433 14
H42a -.0158 -.0115 .2838 17
H42b -.0094 .0601 .2380 17
H42c .0752 -.0072 .2510 17
H43a .1843 .1885 .3185 17
H43b .2013 .1188 .2731 17
H43c .1167 .1863 .2601 17
H45a -.0331 .3982 .3247 10
H45b -.0644 .3118 .2932 10
H46a -.2195 .3569 .2693 12
H46b -.1656 .4457 .2680 12
H47a -.1932 .4803 .3599 11
H47b -.2916 .4338 .3374 11
H49a -.4339 .3735 .4587 9
H49b -.3207 .3879 .4715 9
H49c -.3789 .4234 .4152 9
H50a -.5515 .1910 .3408 8
H50b -.4549 .2093 .3150 8
H52 -.4362 .3457 .2676 8
H53 -.5010 .4749 .2329 8
H55 -.7119 .4590 .3348 8
H56 -.6468 .3285 .3694 8
H58a -.7472 .6464 .2489 13
H58b -.7863 .5549 .2627 13
H58c -.7214 .6074 .3098 13
H3' -.3175 -.0482 .9579 7
H4' -.1685 .0434 .9793 6
HN6' -.1716 .1577 1.0350 5
H7' -.1114 .1233 1.1525 6
H8' -.0321 .2591 1.0883 7
H9a' .0310 .1284 1.0690 6
H9b' .0738 .1201 1.1331 6
H12' .3119 .2566 1.0761 8
H14' .2266 .0756 .9978 7
HN16' .0825 .1084 .9483 6
H17' .0657 .2664 .8873 6
H20' -.2106 .3192 .9588 5
H23' -.5013 .1851 .9242 6
H25a' -.3375 -.0954 1.0481 9
H25b' -.3519 .0001 1.0675 9
H25c' -.4300 -.0431 1.0222 9
H26a' -.0832 -.0850 1.0089 8
H26b' -.1809 -.1249 1.0239 8
H26c' -.1683 -.1067 .9605 8
H28' -.1754 .2510 1.1768 9
H29a' -.2574 .1115 1.1750 12
H29b' -.3271 .1494 1.1235 12
H30a' -.3999 .1677 1.2049 14
H30b' -.3090 .2202 1.2329 14
H30c' -.3771 .2586 1.1810 14
H31a' -.1817 .3274 1.0945 12
H31b' -.2683 .2694 1.0670 12
H31c' -.2825 .3300 1.1180 12
H34' .4562 .1995 1.1226 9
H35a' .3530 .2894 1.1708 17
H35b' .3003 .2070 1.1898 17
H35c' .4101 .2241 1.2133 17
H36a' .4267 .0550 1.1113 14
H36b' .4565 .0771 1.1755 14
H36c' .3466 .0600 1.1521 14
H38a' .2497 .0421 .9054 10
H38b' .3416 .1024 .9106 10
H38c' .3428 .0189 .9478 10
H40a' -.0549 .1991 .8193 7
H40b' -.0185 .1110 .8467 7
H41' .1450 .1438 .8163 11
H42a' .0251 .0475 .7646 14
H42b' -.0210 .1270 .7302 14
H42c' .0845 .0962 .7227 14
H43a' .1338 .2933 .8101 15
H43b' .1547 .2552 .7519 15
H43c' .0491 .2860 .7594 15
H45a' -.0400 .3967 .8690 8
H45b' -.0826 .3318 .8216 8
H46a' -.2178 .3972 .8083 15
H46b' -.1655 .4726 .8443 15
H47a' -.2424 .4472 .9137 9
H47b' -.3144 .3947 .8700 9
H49a' -.4661 .2979 .9713 9
H49b' -.3564 .3115 .9964 9
H49c' -.4024 .3656 .9439 9
H50a' -.5381 .1366 .8320 7
H50b' -.4353 .1666 .8184 7
H52' -.4223 .2932 .7695 8
H53' -.4869 .4266 .7328 8
H55' -.7163 .3988 .8312 8
H56' -.6433 .2669 .8695 8
H58a' -.7109 .5690 .7142 35
H58b' -.6498 .5000 .6860 35
H58c' -.7487 .4738 .7070 35
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