#------------------------------------------------------------------------------
#$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/14/2001468.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_2001468
loop_
_publ_author_name
'Doi, M.'
'In, Y.'
'Ikuma, K.'
'Inoue, M.'
'Ishida, T.'
_publ_section_title
;
 Structure of Boc-Phe-<small>D</small>-Leu-OMe
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1528
_journal_page_last               1530
_journal_paper_doi               10.1107/S0108270193002045
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H32 N2 O5'
_chemical_formula_weight         392.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 104.60(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.922(3)
_cell_length_b                   18.858(5)
_cell_length_c                   11.701(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      21
_cell_volume                     2332.2(12)
_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  0.025
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4346
_diffrn_reflns_theta_max         65.21
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      1.103(5)
_exptl_crystal_description       Plates
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.505
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     761
_refine_ls_number_reflns         3558
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.36
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fₒ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          3558
_reflns_number_total             4114
_reflns_observed_criterion       I>0.0
_cod_data_source_file            as1034.cif
_cod_data_source_block           as1034_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        2332.0(10)
_cod_database_code               2001468
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1B)A .6544(7) .8498 1.1638(8) .100(5)
C(2B)A .6230(9) .7776(5) 1.1910(10) .147(8)
C(3B)A .5560(10) .8790(10) 1.058(2) .25(2)
C(4B)A .662(2) .8955(8) 1.272(2) .25(2)
O(5B)A .7772(4) .8423(2) 1.1362(4) .086(3)
C(6B)A .8365(5) .8966(3) 1.1021(4) .057(3)
O(7B)A .8067(5) .9569(2) 1.1017(5) .094(3)
N(1)A .9457(4) .8736(2) 1.0778(4) .061(2)
C(1a)A 1.0196(4) .9225(3) 1.0236(4) .052(2)
C(1b)A 1.1562(4) .8974(3) 1.0478(4) .055(2)
C(1g)A 1.2258(5) .8918(3) 1.1779(4) .060(3)
C(1d1)A 1.2628(6) .8280(3) 1.2282(5) .071(3)
C(1e1)A 1.3307(6) .8218(4) 1.3443(6) .082(4)
C(1z)A 1.3608(7) .8829(5) 1.4108(5) .086(4)
C(1e2)A 1.3272(7) .9457(4) 1.3647(6) .086(4)
C(1d2)A 1.2549(6) .9525(3) 1.2467(5) .072(3)
C(1)A .9628(4) .9279(3) .8897(4) .049(2)
O(1)A .9392(3) .9858(2) .8421(3) .062(2)
N(2)A .9489(4) .8673(2) .8304(4) .059(2)
C(2a)A .9088(5) .8655(3) .7026(5) .062(3)
C(2b)A .8687(5) .7918(3) .6545(5) .067(3)
C(2g)A .7721(8) .7538(5) .7058(9) .111(6)
C(2d1)A .6610(10) .7971(8) .707(2) .200(10)
C(2d2)A .7448(8) .6808(5) .6528(8) .107(6)
C(2)A 1.0116(6) .8898(3) .6486(6) .071(3)
O(2)A 1.1206(5) .8942(4) .6962(6) .119(4)
O(2M)A .9611(6) .9048(4) .5314(5) .118(4)
C(2M)A 1.052(2) .9226(7) .4620(10) .170(10)
C(1B)B .5296(4) 1.0365(3) .7188(4) .070(3)
C(2B)B .6143(6) 1.0254(4) .6371(5) .100(5)
C(3B)B .4374(5) 1.0972(4) .6805(5) .103(5)
C(4B)B .4597(6) .9694(4) .7321(5) .112(5)
O(5B)B .6120(3) 1.0473(2) .8394(3) .063(2)
C(6B)B .6809(4) 1.1057(3) .8664(4) .056(3)
O(7B)B .6755(3) 1.1587(2) .8089(3) .078(2)
N(1)B .7631(3) 1.0971(2) .9754(3) .047(2)
C(1a)B .8344(4) 1.1581(2) 1.0321(3) .047(2)
C(1b)B .8871(4) 1.1410(3) 1.1654(4) .057(3)
C(1g)B .7913(4) 1.1512(3) 1.2353(4) .059(3)
C(1d1)B .7341(5) 1.0924(4) 1.2726(4) .081(4)
C(1e1)B .6478(7) 1.0997(5) 1.3394(5) .103(5)
C(1z)B .6223(6) 1.1638(5) 1.3768(5) .104(5)
C(1e2)B .6708(7) 1.2234(5) 1.3407(7) .122(6)
C(1d2)B .7617(5) 1.2169(3) 1.2685(5) .084(4)
C(1)B .9476(4) 1.1790(2) .9841(4) .047(2)
O(1)B .9926(3) 1.2381(2) 1.0101(3) .065(2)
N(2)B .9889(3) 1.1335(2) .9175(3) .052(2)
C(2a)B 1.1047(4) 1.1462(2) .8823(4) .050(3)
C(2b)B 1.0992(4) 1.1154(3) .7602(4) .060(3)
C(2g)B .9926(4) 1.1448(3) .6641(4) .074(3)
C(2d1)B .9902(7) 1.1039(5) .5503(5) .128(6)
C(2d2)B .9962(7) 1.2225(4) .6469(6) .118(6)
C(2)B 1.2160(5) 1.1172(3) .9775(4) .067(3)
O(2)B 1.2033(4) 1.0865(3) 1.0645(4) .120(4)
O(2M)B 1.3224(3) 1.1270(3) .9554(3) .114(3)
C(2M)B 1.4356(5) 1.1045(6) 1.0446(5) .128(6)
H2BaA .707(7) .748(4) 1.236(7) .11(2)
H2BbA .578(7) .778(4) 1.245(7) .10(2)
H2BcA .589(7) .750(4) 1.104(7) .11(2)
H3BaA .573(8) .863(4) .985(7) .08(2)
H3BbA .473(7) .859(4) 1.052(6) .10(2)
H3BcA .556(8) .936(5) 1.063(7) .10(2)
H4BaA .729(7) .922(4) 1.283(7) .11(2)
H4BbA .592(7) .916(4) 1.277(7) .11(2)
H4BcA .682(7) .862(4) 1.344(7) .13(2)
H1A .975(7) .823(4) 1.082(6) .05(2)
H1aA 1.008(7) .969(4) 1.041(6) .03(2)
H1baA 1.151(7) .849(4) 1.020(6) .07(2)
H1bbA 1.196(7) .941(4) 1.011(6) .08(2)
H1d1A 1.249(7) .782(4) 1.190(7) .04(2)
H1e1A 1.348(7) .770(4) 1.386(7) .08(2)
H1zA 1.422(7) .879(4) 1.485(7) .09(2)
H1e2A 1.349(7) .993(4) 1.421(7) .09(2)
H1d2A 1.235(7) .010(4) 1.208(7) .08(2)
H2A .968(7) .825(4) .870(7) .07(2)
H2aA .826(7) .899(4) .675(6) .11(2)
H2baA .807(7) .805(4) .578(7) .08(2)
H2bbA .936(7) .763(4) .696(7) .10(2)
H2gA .813(7) .745(4) .799(8) .11(2)
H2d1aA .638(7) .836(5) .632(7) .16(2)
H2d1bA .587(7) .767(4) .703(6) .13(2)
H2d1cA .668(7) .832(5) .780(7) .10(2)
H2daA .821(7) .668(4) .630(7) .10(2)
H2d2bA .713(7) .641(4) .702(7) .11(2)
H2d2cA .685(7) .691(4) .585(7) .09(2)
H2MaA 1.140(8) .895(4) .499(7) .15(2)
H2MbA 1.015(7) .898(4) .391(8) .11(2)
H2McA 1.086(7) .975(5) .467(6) .13(2)
H2Ba .639(6) 1.066(4) .604(6) .11(2)
H2Bb .706(7) .997(4) .677(6) .09(2)
H2Bc .576(6) .990(4) .572(6) .11(2)
H3Ba .400(6) 1.104(4) .589(6) .10(2)
H3b .359(7) 1.087(4) .715(6) .13(2)
H3Bc .481(6) 1.134(4) .720(6) .09(2)
H4Ba .518(7) .932(4) .725(6) .12(2)
H4Bb .436(6) .973(4) .810(6) .08(2)
H4Bc .372(7) .964(4) .665(6) .11(2)
H1 .772(6) 1.055(4) 1.009(6) .04(2)
H1a .785(6) 1.205(4) 1.024(6) .04(2)
H1ba .903(6) 1.092(4) 1.166(6) .05(2)
H1bb .939(6) 1.186(4) 1.191(6) .08(2)
H1d1 .751(6) 1.038(4) 1.251(6) .08(2)
H1e1 .611(7) 1.049(4) 1.369(6) .12(2)
H1z .559(6) 1.170(4) 1.435(6) .07(2)
H1e2 .647(6) 1.273(4) 1.359(6) .09(2)
H1d2 .802(6) 1.261(4) 1.246(6) .08(2)
H2 .961(6) 1.089(4) .896(6) .06(2)
H2a 1.118(6) 1.199(4) .875(6) .04(2)
H2ba 1.172(6) 1.136(4) .744(6) .05(2)
H2bb 1.066(6) 1.069(4) .764(6) .06(2)
H2g .909(6) 1.136(4) .682(6) .07(2)
H2d1a 1.019(7) 1.048(4) .568(6) .10(2)
H2d1bB .894(6) 1.106(4) .496(6) .08(2)
H2d1cB 1.053(7) 1.130(4) .510(7) .09(2)
H2d2aB 1.078(7) 1.243(4) .663(6) .08(2)
H2d2bB .956(6) 1.239(4) .576(6) .10(2)
H2d2cB .944(7) 1.248(4) .703(6) .09(2)
H2MaB 1.412(7) 1.067(4) 1.088(7) .08(2)
H2MbB 1.503(7) 1.090(4) 1.013(6) .09(2)
H2McB 1.449(7) 1.147(4) 1.101(7) .14(2)
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)A C(1B)A C(3B)A 111.2(8) no
C(2B)A C(1B)A C(4B)A 108.2(8) no
C(2B)A C(1B)A O(5B)A 103.8(5) no
C(3B)A C(1B)A C(4B)A 111.0(10) no
C(3B)A C(1B)A O(5B)A 110.6(7) no
C(4B)A C(1B)A O(5B)A 112.2(7) no
C(1B)A O(5B)A C(6B)A 122.4(4) no
O(5B)A C(6B)A O(7B)A 126.0(3) no
O(5B)A C(6B)A N(1)A 109.7(3) no
O(7B)A C(6B)A N(1)A 124.0(3) no
C(6B)A N(1)A C(1a)A 119.7(3) no
N(1)A C(1a)A C(1b)A 110.2(3) no
N(1)A C(1a)A C(1)A 110.9(3) no
C(1b)A C(1a)A C(1)A 109.6(3) no
C(1a)A C(1b)A C(1g)A 115.3(3) no
C(1b)A C(1g)A C(1d1)A 121.0(3) no
C(1b)A C(1g)A C(1d2)A 120.3(3) no
C(1d1)A C(1g)A C(1d2)A 118.7(4) no
C(1g)A C(1d1)A C(1e1)A 122.1(4) no
C(1d1)A C(1e1)A C(1z)A 118.4(4) no
C(1e1)A C(1z)A C(1e2)A 121.2(5) no
C(1z)A C(1e2)A C(1d2)A 120.8(4) no
C(1g)A C(1d2)A C(1e2)A 118.7(4) no
C(1a)A C(1)A O(1)A 120.6(3) no
C(1a)A C(1)A N(2)A 116.2(3) no
O(1)A C(1)A N(2)A 123.2(3) no
C(1)A N(2)A C(2a)A 121.7(3) no
N(2)A C(2a)A C(2b) 112.8(3) no
N(2)A C(2a)A C(2)A 111.5(3) no
C(2b)A C(2a)A C(2)A 107.5(3) no
C(2a)A C(2b)A C(2g)A 116.6(4) no
C(2b)A C(2g)A C(2d1)A 113.6(7) no
C(2b)A C(2g)A C(2d2)A 110.6(5) no
C(2d1)A C(2g)A C(2d2)A 115.7(8) no
C(2a)A C(2)A O(2)A 126.7(4) no
C(2a)A C(2)A O(2M)A 109.3(4) no
O(2)A C(2)A O(2M)A 123.9(4) no
C(2)A O(2M)A C(2M)A 116.1(7) no
C(2B)B C(1B)B C(3B)B 112.8(4) no
C(2B)B C(1B)B C(4B)B 111.0(4) no
C(2B)B C(1B)B O(5B)B 107.5(3) no
C(3B)B C(1B)B C(4B)B 110.4(4) no
C(3B)B C(1B)B O(5B)B 112.0(3) no
C(4B)B C(1B)B O(5B)B 102.7(3) no
C(1B)B O(5B)B C(6B)B 120.9(3) no
O(5B)B C(6B)B O(7B)B 127.9(2) no
O(5B)B C(6B)B N(1)B 108.8(2) no
O(7B)B C(6B)B N(1)B 123.3(2) no
C(6B)B N(1)B C(1a)B 118.7(3) no
N(1)B C(1a)B C(1b)B 108.3(2) no
N(1)B C(1a)B C(1)B 115.2(2) no
C(1b)B C(1a)B C(1)B 107.0(2) no
C(1a)B C(1b)B C(1g)B 113.0(3) no
C(1b)B C(1g)B C(1d1)B 119.9(3) no
C(1b)B C(1g)B C(1d2)B 121.5(3) no
C(1d1)B C(1g)B C(1d2)B 118.5(4) no
C(1g)B C(1d1)B C(1e1)B 121.5(4) no
C(1d1)B C(1e1)C C(1z)B 120.4(4) no
C(1e1)B C(1z)B C(1e2)B 121.2(5) no
C(1z)B C(1e2)B C(1d2)B 119.1(4) no
C(1g)B C(1d2)B C(1e2)B 119.2(4) no
C(1a)B C(1)B O(1)B 116.9(2) no
C(1a)B C(1)B N(2) 118.7(2) no
O(1)B C(1)B N(2)B 124.5(2) no
C(1)B N(2)B C(2a)B 121.1(3) no
N(2)B C(2a)B C(2b)B 111.8(2) no
N(2)B C(2a)B C(2)B 109.0(3) no
C(2b)B C(2a)B C(2)B 112.4(3) no
C(2a)B C(2b)B C(2g)B 113.5(3) no
C(2b)B C(2g)B C(2d1)B 107.7(4) no
C(2b)C C(2g)B C(2d2)B 115.1(4) no
C(2d1)B C(2g)B C(2d2)B 112.0(4) no
C(2a)B C(2)B O(2)B 123.1(3) no
C(2a)B C(2)B O(2M)B 113.7(3) no
O(2)B C(2)B O(2M)B 123.2(3) no
C(2)B O(2M)B C(2M)B 117.7(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1B)A C(2B)A 1.460(10) no
C(1B)A C(3B)A 1.52(2) no
C(1B)A C(4B)A 1.51(2) no
C(1B)A O(5B)A 1.463(9) no
O(5B)A C(6B)A 1.326(7) no
C(6B)A O(7B)A 1.182(7) no
C(6B)A N(1)A 1.364(7) no
N(1)A C(1a)A 1.469(6) no
C(1a)A C(1b)A 1.521(7) no
C(1a)A C(1)A 1.536(7) no
C(1b)A C(1g)A 1.524(7) no
C(1g)A C(1d1)A 1.355(8) no
C(1g)A C(1d2)A 1.390(8) no
C(1d1)A C(1e1)A 1.379(9) no
C(1e1)A C(1z)A 1.380(10) no
C(1z)A C(1e2)A 1.320(10) no
C(1e2)A C(1d2)A 1.410(10) no
C(1)A O(1)A 1.224(6) no
C(1)A N(2)A 1.325(6) no
N(2)A C(2a)A 1.448(7) no
C(2a)A C(2b)A 1.523(8) no
C(2a)A C(2)A 1.493(8) no
C(2b)A C(2g)A 1.520(10) no
C(2g)A C(2d1)A 1.47(2) no
C(2g)A C(2d2)A 1.510(10) no
C(2)A O(2)A 1.183(9) no
C(2)A O(2M)A 1.373(9) no
O(2M)A C(2M)A 1.47(2) no
C(1B)B C(2B)B 1.503(8) no
C(1B)B C(3B)B 1.516(8) no
C(1B)B C(4B)B 1.506(9) no
C(1B)B O(5B)B 1.484(6) no
O(5B)B C(6B)B 1.326(6) no
C(6B)B O(7B)B 1.198(6) no
C(6B)B N(1)B 1.371(6) no
N(1)B C(1a)B 1.453(5) no
C(1a)B C(1b)B 1.555(6) no
C(1a)B C(1)B 1.532(6) no
C(1b)B C(1g)B 1.493(6) no
C(1g)B C(1d1)B 1.397(7) no
C(1g)B C(1d2)B 1.361(8) no
C(1d1)B C(1e1)B 1.375(9) no
C(1e1)B C(1z)B 1.340(10) no
C(1z)B C(1e2)B 1.350(10) no
C(1e2)B C(1d2)B 1.460(10) no
C(1)B O(1)B 1.226(5) no
C(1)B N(2)B 1.313(5) no
N(2)B C(2a)B 1.445(5) no
C(2a)B C(2b)B 1.529(6) no
C(2a)B C(2)B 1.528(7) no
C(2b)B C(2g)B 1.506(7) no
C(2g)B C(2d1)B 1.534(9) no
C(2g)B C(2d2)B 1.480(9) no
C(2)B O(2)B 1.209(7) no
C(2)B O(2M)B 1.266(7) no
O(2M)B C(2M)B 1.465(8) no
