#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009519.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_2009519
loop_
_publ_author_name
'In, Y.'
'Doi, M.'
'Inoue, M.'
'Ishida, T.'
'Hamada, Y.'
'Shioiri, T.'
_publ_section_title
;
 Patellamide A, a cytotoxic cyclic peptide from the ascidian
 Lissoclinum patella
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              432
_journal_page_last               434
_journal_paper_doi               10.1107/S010827019300811X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C35 H49 N8 O6 S2 , C1 H3 O1 H1 , H2 O1'
_chemical_formula_sum            'C36 H55 N8 O8 S2'
_chemical_formula_weight         792.01
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 102.72(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   15.773(9)
_cell_length_b                   12.402(15)
_cell_length_c                   12.989(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      21
_cell_volume                     2479(4)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2342
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_description       plates
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.7885
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     266
_refine_ls_number_reflns         1839
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.84
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.088
_reflns_number_observed          1852
_reflns_number_total             2231
_reflns_observed_criterion       F>=2\s(F)
_cod_data_source_file            as1063.cif
_cod_data_source_block           as1063_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2478.(4)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2009519
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1a) .3322(4) .2882(6) .4444(4) .071(3)
C(1) .2810(5) .2674(8) .3517(6) .074(4)
O(1) .2167(5) .2072(8) .3402(5) .112(5)
C(2) .3049(6) .3184(9) .2591(6) .082(4)
N(2) .3693(4) .3937(6) .2670(4) .067(3)
C(3) .2622(8) .2910(10) .1579(7) .126(8)
S(3) .3069(2) .3631 .0711(2) .140(2)
C(4) .3789(5) .4252(8) .1749(5) .072(4)
C(5) .4435(5) .5077(7) .1573(5) .074(4)
C(6) .4158(6) .6246(9) .1778(6) .093(5)
C(7) .3280(10) .6490(10) .1050(10) .150(10)
C(8) .4880(10) .7060(10) .1670(10) .140(10)
N(2a) .5273(4) .4808(7) .2268(4) .070(3)
C(9) .6007(5) .4805(7) .1958(5) .075(4)
O(9) .6087(4) .5015(8) .1046(4) .106(4)
C(10) .6829(5) .4610(7) .2792(5) .073(4)
N(10) .6629(4) .4105(6) .3745(4) .065(3)
C(11) .7450(5) .3830(10) .2435(6) .094(5)
O(11) .7419(4) .2888(7) .3095(4) .093(3)
C(12) .8390(10) .431(2) .275(2) .120(10)
C(13) .6938(4) .3191(7) .3820(5) .062(3)
C(14) .6874(5) .2352(7) .4635(5) .071(4)
C(15) .6214(6) .1470(8) .4189(8) .090(5)
C(16) .6581(9) .0640(10) .361(2) .140(10)
C(17) .6040(10) -.039(2) .344(3) .19(2)
C(18) .5332(7) .1930(10) .3620(10) .105(6)
O(1)W .5000 .4327(8) .5000 .085(5)
C(1)Me .5000 .6162(9) .5000 .104(7)
O(1a)Me .5930(10) .617(2) .515(2) .100(10)
O(1b)Me .552(3) .718(2) .494(4) .20(3)
H(1a) .3748 .3400 .4471 .050
H(3) .2193 .2400 .1416 .050
H(5) .4549 .4973 .0801 .050
H(6) .4013 .6346 .2439 .050
H(7)a .3213 .6034 .0325 .050
H(7)b .3164 .7380 .0943 .050
H(7)c .2728 .6259 .1152 .050
H(8)a .5503 .6676 .1891 .050
H(8)b .4957 .7745 .2169 .050
H(8)c .4956 .7350 .0892 .050
H(2a) .5357 .4728 .2925 .050
H(10) .7166 .5321 .2996 .050
H(11) .7294 .3614 .1705 .050
H(12)a .8217 .5123 .2754 .050
H(12)b .8760 .4050 .2190 .050
H(12)c .8698 .4036 .3531 .050
H(14) .7490 .1942 .4872 .050
H(15) .6172 .1055 .4935 .050
H(16)a .7124 .0332 .4218 .050
H(16)b .6428 .0970 .2824 .050
H(17)a .5899 -.0469 .4259 .050
H(17)b .6462 -.1067 .3414 .050
H(17)c .5677 -.0282 .2749 .050
H(18)a .5202 .2720 .3943 .050
H(18)b .4854 .1284 .3510 .050
H(18)c .5335 .2054 .2793 .050
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
C(1) N(1a) C(14') 117.6(5) no
N(1a) C(1) O(1) 123.2(5) no
N(2) C(2) C(3) 115.9(6) no
C(2) N(2) C(4) 111.8(5) no
C(2) C(3) S(3) 108.5(4) no
C(3) S(3) C(4) 90.7(5) no
N(2) C(4) S(3) 113.2(3) no
N(2) C(4) C(5) 124.5(4) no
S(3) C(4) C(5) 122.3(3) no
C(4) C(5) C(6) 112.6(5) no
C(4) C(5) N(2a) 107.6(4) no
C(6) C(5) N(2a) 110.9(5) no
C(5) C(6) C(7) 109.3(7) no
C(5) C(6) C(8) 110.9(7) no
C(7) C(6) C(8) 113.4(9) no
C(5) N(2a) C(9) 123.4(5) no
N(2a) C(9) O(9) 125.0(5) no
N(2a) C(9) C(10) 117.2(4) no
O(9) C(9) C(10) 117.6(5) no
C(9) C(10) N(10) 111.0(4) no
C(9) C(10) C(11) 113.0(5) no
N(10) C(10) C(11) 104.9(5) no
C(10) N(10) C(13) 107.7(5) no
C(10) C(11) O(11) 102.9(5) no
C(10) C(11) C(12) 108.0(10) no
O(11) C(11) C(12) 108.0(10) no
C(11) O(11) C(13) 106.0(5) no
N(10) C(13) O(11) 117.6(4) no
N(10) C(13) C(14) 127.4(5) no
O(11) C(13) C(14) 115.0(4) no
N(1a') C(14) C(13) 108.9(4) no
N(1a') C(14) C(15) 112.6(5) no
C(13) C(14) C(15) 111.9(5) no
C(14) C(15) C(16) 112.6(7) no
C(14) C(15) C(18) 112.5(6) no
C(16) C(15) C(18) 115.6(8) no
C(15) C(16) C(17) 113.0(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1a) C(1) 1.320(10) no
N(1a) C(14') 1.460(10) no
C(1) O(1) 1.240(10) no
C(2) N(2) 1.370(10) no
C(2) C(3) 1.38(2) no
N(2) C(4) 1.300(10) no
C(3) S(3) 1.710(10) no
S(3) C(4) 1.739(8) no
C(4) C(5) 1.500(10) no
C(5) C(6) 1.550(10) no
C(5) N(2a) 1.470(10) no
C(6) C(7) 1.53(2) no
C(6) C(8) 1.55(2) no
N(2a) C(9) 1.310(10) no
C(9) O(9) 1.250(10) no
C(9) C(10) 1.510(10) no
C(10) N(10) 1.480(10) no
C(10) C(11) 1.520(10) no
N(10) C(13) 1.228(9) no
C(11) O(11) 1.460(10) no
C(11) C(12) 1.57(3) no
O(11) C(13) 1.380(10) no
C(13) C(14) 1.500(10) no
C(14) C(15) 1.530(10) no
C(15) C(16) 1.47(2) no
C(15) C(18) 1.54(2) no
C(16) C(17) 1.51(3) no
C(1)Me O(1a)Me 1.43(2) no
C(1)Me O(1b)Me 1.52(4) 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
N(1a) C(1) C(2) N(2) -7.9(7)
C(14') N(1a) C(1) C(2) -177.2(7)
C(9) N(2a) C(5) C(4) 134.6(8)
N(2a) C(5) C(4) N(2) 47.0(6)
N(2a) C(5) C(6) C(7) -179.0(10)
N(2a) C(5) C(6) C(8) 55.0(9)
N(10) C(10) C(9) N(2a) 18.8(6)
C(10) C(9) N(2a) C(5) 174.5(9)
C(1') N(1'a) C(14) C(13) -127.1(7)
N(1'a) C(14) C(13) N(10) -21.2(6)
N(1'a) C(14) C(15) C(16) -154.0(10)
N(1'a) C(14) C(15) C(18) 72.9(8)
C(14) C(15) C(16) C(17) 163(2)
