#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001469.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_2001469
loop_
_publ_author_name
'Doi, M.'
'In, Y.'
'Tanaka, M.'
'Inoue, M.'
'Ishida, T.'
_publ_section_title
;
 Structure of Boc-Phe-<small>D</small>-Leu-Thr-OMe
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1530
_journal_page_last               1532
_journal_paper_doi               10.1107/S0108270193002069
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C28 H46 N4 O8'
_chemical_formula_weight         566.69
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   29.807(10)
_cell_length_b                   9.469(2)
_cell_length_c                   11.515(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      22
_cell_volume                     3250.0(14)
_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  0.018
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3654
_diffrn_reflns_theta_max         64.9
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      1.150(5)
_exptl_crystal_description       Plates
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.22
_refine_ls_goodness_of_fit_obs   0.804
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     361
_refine_ls_number_reflns         2333
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.41
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fₒ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          2333
_reflns_number_total             3155
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            as1046.cif
_cod_data_source_block           as1046_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' 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~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3250.0(10)
_cod_database_code               2001469
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1B) .8749(3) .6224(6) .6562(5) .066(4)
C(2B) .8391(4) .5016(9) .6696(9) .110(7)
C(3B) .8554(3) .7647(8) .6853(6) .081(5)
C(4B) .9171(3) .5874(7) .7235(6) .080(5)
O(5B) .88610(10) .6385(4) .5320(3) .057(2)
C(6B) .9034(2) .5327(5) .4686(4) .042(3)
O(7B) .9103(2) .4123(4) .5068(4) .065(2)
N(1) .90940(10) .5668(4) .3588(3) .038(2)
C(1a) .9240(2) .4609(5) .2749(5) .043(3)
C(1b) .9176(2) .5118(5) .1492(4) .046(3)
C(1g) .8704(2) .5202(6) .1083(5) .050(3)
C(1d1) .8523(2) .6432(6) .0593(6) .058(3)
C(1e1) .8113(3) .6481(7) .0162(7) .078(4)
C(1z) .7829(2) .5286(9) .0199(7) .087(5)
C(1e2) .8000(2) .4064(9) .0656(9) .099(6)
C(1d2) .8414(2) .4009(6) .1104(7) .072(4)
C(1) .9723(2) .4144(5) .2892(4) .036(2)
O(1) .98410(10) .2972(3) .2575(3) .046(2)
N(2) 1.00130(10) .5056(3) .3375(3) .032(2)
C(2a) 1.0474(2) .4652(4) .3553(4) .034(2)
C(2b) 1.0725(2) .5727(5) .4335(4) .048(3)
C(2g) 1.0524(2) .5866(6) .5511(5) .062(4)
C(2d1) 1.0793(3) .6983(6) .6199(5) .089(5)
C(2d2) 1.0504(4) .4506(9) .6163(6) .136(7)
C(2) 1.0726(2) .4441(4) .2440(5) .043(3)
O(2) 1.10080(10) .3464(3) .2331(3) .053(2)
N(3) 1.06580(10) .5366(4) .1573(3) .042(2)
C(3a) 1.0870(2) .5264(5) .0470(5) .051(3)
C(3b) 1.0538(2) .5597(5) -.0495(4) .051(3)
O(3g1) 1.03120(10) .6890(4) -.0235(4) .071(3)
C(3g2) 1.0188(2) .4404(7) -.0582(5) .070(4)
C(3) 1.1295(2) .6165(5) .0367(7) .066(4)
O(3) 1.14690(10) .6221(5) -.0595(5) .100(4)
O(3M) 1.1457(2) .6636(4) .1307(5) .077(3)
C(3M) 1.1899(3) .7360(10) .1060(10) .150(8)
C(1DF) .7891(4) .9673(9) .1980(10) .126(8)
O(2DF) .7727(3) 1.0450(8) .1243(8) .195(8)
N(3DF) .7649(2) .8986(7) .2784(7) .104(5)
C(4DF) .7171(3) .911(2) .3000(10) .180(10)
C(5DF) .7880(3) .8050(10) .3540(10) .142(8)
H(2Ba) .8082 .5386 .6599 ?
H(2Bb) .8419 .4070 .6340 ?
H(2Bc) .8402 .4611 .7573 ?
H(3Ba) .8401 .7747 .7459 ?
H(3Bb) .8774 .8054 .6987 ?
H(3Bc) .8375 .8329 .6217 ?
H(4Ba) .9184 .4691 .7212 ?
H(4Bb) .9456 .6348 .6808 ?
H(4Bc) .9173 .6224 .8063 ?
H(1) .9034 .6740 .3307 ?
H(1a) .9046 .3591 .2810 ?
H(1ba) .9322 .6094 .1558 ?
H(1bb) .9299 .4633 .0824 ?
H(1d1) .8711 .7194 .0569 ?
H(1e1) .7997 .7501 -.0252 ?
H(1z) .7553 .5397 -.0181 ?
H(1e2) .7800 .3109 .0860 ?
H(1d2) .8544 .3073 .1330 ?
H(2) .9843 .6019 .3527 ?
H(2a) 1.0474 .3739 .4013 ?
H(2ba) 1.1109 .5527 .4443 ?
H(2bb) 1.0696 .6822 .3893 ?
H(2g) 1.0209 .6266 .5626 ?
H(2d1a) 1.0881 .7617 .5707 ?
H(2d1b) 1.0569 .7402 .6925 ?
H(2d1c) 1.1086 .6458 .6651 ?
H(2d2a) 1.0779 .3841 .5896 ?
H(2d2b) 1.0482 .4508 .7045 ?
H(2d2c) 1.0190 .3984 .5979 ?
H(3) 1.0439 .6034 .1740 ?
H(3a) 1.1006 .4231 .0284 ?
H(3b) 1.0725 .5652 -.1170 ?
H(3g1) 1.0542 .7768 -.0170 ?
H(3g2a) 1.0117 .4106 .0242 ?
H(3g2b) .9897 .4669 -.0997 ?
H(3g2c) 1.0307 .3612 -.1183 ?
H(3Ma) 1.1891 .7797 .0192 ?
H(3Mb) 1.1950 .8199 .1682 ?
H(3Mc) 1.2174 .6655 .1034 ?
H(1DF) .8251 .9533 .1984 ?
H(4DFa) .7003 .9377 .2197 ?
H(4DFb) .7044 .8123 .3327 ?
H(4DFc) .7114 .9938 .3631 ?
H(5DFa) .8218 .8429 .3671 ?
H(5DFb) .7707 .8018 .4369 ?
H(5DFc) .7887 .7010 .3166 ?
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(2B) C(1B) C(3B) 111.6(5) no
C(2B) C(1B) C(4B) 110.7(5) no
C(2B) C(1B) O(5B) 108.9(4) no
C(3B) C(1B) C(4B) 113.7(4) no
C(3B) C(1B) O(5B) 102.1(4) no
C(4B) C(1B) O(5B) 109.3(4) no
C(1B) O(5B) C(6B) 122.4(3) no
O(5B) C(6B) O(7B) 123.9(3) no
O(5B) C(6B) N(1) 113.0(3) no
O(7B) C(6B) N(1) 122.9(3) no
C(6B) N(1) C(1a) 120.5(3) no
N(1) C(1a C(1b 111.7(3) no
N(1) C(1a C(1 114.3(3) no
C(1b) C(1a C(1 108.2(3) no
C(1a) C(1b C(1g 115.7(3) no
C(1b) C(1g C(1d1 122.4(3) no
C(1b) C(1g C(1d2 121.7(4) no
C(1d1) C(1g C(1d2 115.8(4) no
C(1g) C(1d1 C(1e1 122.4(4) no
C(1d1) C(1e1 C(1z 121.0(5) no
C(1e1) C(1z C(1e2 117.7(5) no
C(1z) C(1e2 C(1d2 121.6(5) no
C(1g) C(1d2 C(1e2 121.5(5) no
C(1a) C(1) O(1 120.4(3) no
C(1a) C(1) N(2 118.1(3) no
O(1) C(1) N(2) 121.5(2) no
C(1) N(2) C(2a) 120.1(3) no
N(2) C(2a) C(2b) 111.6(3) no
N(2) C(2a) C(2) 113.1(2) no
C(2b) C(2a) C(2) 109.9(3) no
C(2a) C(2b) C(2g) 113.0(3) no
C(2b) C(2g) C(2d1) 108.5(3) no
C(2b) C(2g) C(2d2) 113.4(4) no
C(2d1) C(2g) C(2d2) 110.7(4) no
C(2a) C(2) O(2) 121.3(3) no
C(2a) C(2) N(3) 118.2(3) no
O(2) C(2) N(3) 120.5(3) no
C(2) N(3) C(3a) 123.5(3) no
N(3) C(3a) C(3b) 110.3(3) no
N(3) C(3a) C(3) 113.5(3) no
C(3b) C(3a) C(3) 111.5(3) no
C(3a) C(3b) C(3g1) 109.3(3) no
C(3a) C(3b) C(3g2) 109.7(3) no
O(3g1) C(3b) C(3g2) 108.9(3) no
C(3a) C(3) O(3) 116.4(3) no
C(3a) C(3) O(3M) 116.4(3) no
O(3) C(3) O(3M) 126.7(3) no
C(3) O(3M) C(3M) 109.2(5) no
O(2DF) C(1DF) N(3DF) 123.7(6) no
C(1D) N(3DF) C(4DF) 127.2(7) no
C(1DF) N(3DF) C(5DF) 117.8(6) no
C(4DF) N(3DF) C(5DF) 115.0(6) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1B) C(2B) 1.570(10) no
C(1B) C(3B) 1.500(10) no
C(1B) C(4B) 1.510(10) no
C(1B) O(5B) 1.476(8) no
O(5B) C(6B) 1.343(6) no
C(6B) O(7B) 1.240(6) no
C(6B) N(1) 1.318(6) no
N(1) C(1a) 1.459(6) no
C(1a) C(1b) 1.538(7) no
C(1a) C(1) 1.514(7) no
C(1b) C(1g) 1.486(8) no
C(1g) C(1d1) 1.401(8) no
C(1g) C(1d2) 1.421(9) no
C(1d1) C(1e1) 1.320(10) no
C(1e1) C(1z) 1.420(10) no
C(1z) C(1e2) 1.370(10) no
C(1e2) C(1d2) 1.340(10) no
C(1) O(1) 1.220(6) no
C(1) N(2) 1.344(6) no
N(2) C(2a) 1.440(5) no
C(2a) C(2b) 1.553(7) no
C(2a) C(2) 1.499(6) no
C(2b) C(2g) 1.487(8) no
C(2g) C(2d1) 1.547(9) no
C(2g) C(2d2) 1.490(10) no
C(2) O(2) 1.255(6) no
C(2) N(3) 1.344(6) no
N(3) C(3a) 1.422(6) no
C(3a) C(3b) 1.522(7) no
C(3a) C(3) 1.532(8) no
C(3b) O(3g1) 1.428(6) no
C(3b) C(3g2) 1.540(8) no
C(3) O(3) 1.224(8) no
C(3) O(3M) 1.266(8) no
O(3M) C(3M) 1.510(10) no
C(1DF) O(2DF) 1.230(10) no
C(1DF) N(3DF) 1.340(10) no
N(3DF) C(4DF) 1.450(10) no
N(3DF) C(5DF) 1.420(10) no
