# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_RSG-Boc-Gly-Phe-Phe-OMe
_database_code_depnum_ccdc_archive 'CCDC 1851441'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H33 N3 O6'
_chemical_formula_sum            'C26 H33 N3 O6'
_chemical_formula_weight         483.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.407(2)
_cell_length_b                   5.8843(6)
_cell_length_c                   15.664(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.753(18)
_cell_angle_gamma                90
_cell_volume                     1289.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1666
_cell_measurement_theta_min      3.7240
_cell_measurement_theta_max      23.6970

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             516.0
_exptl_transmission_factor_min   0.972
_exptl_transmission_factor_max   0.981
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6575
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.864
_diffrn_reflns_theta_max         28.746
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.739
_diffrn_reflns_point_group_measured_fraction_full 0.879
_reflns_number_total             4934
_reflns_number_gt                3405
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.517
_reflns_Friedel_fraction_max     0.556
_reflns_Friedel_fraction_full    0.733

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0891P)²+1.0976P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.040(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 902 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4934
_refine_ls_number_parameters     321
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.2202
_refine_ls_wR_factor_gt          0.1949
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.1096(3) 0.3530(8) 0.4557(3) 0.0473(11) Uani 1 1 d . . . . .
O6 O 0.4525(3) 0.9870(7) 0.6324(3) 0.0435(11) Uani 1 1 d . . . . .
O4 O 0.3086(3) 0.7072(7) 0.4539(3) 0.0423(10) Uani 1 1 d . . . . .
O5 O 0.5144(3) 0.6562(8) 0.6137(3) 0.0468(11) Uani 1 1 d . . . . .
O1 O 0.0775(3) 0.1838(9) 0.6909(3) 0.0543(13) Uani 1 1 d . . . . .
N2 N 0.2251(3) 0.1343(8) 0.4479(3) 0.0361(11) Uani 1 1 d . . . . .
H2 H 0.2504 0.0012 0.4565 0.043 Uiso 1 1 calc R U . . .
O2 O 0.2132(3) 0.1780(10) 0.6658(3) 0.0569(13) Uani 1 1 d . . . . .
N1 N 0.0746(3) 0.0177(10) 0.5648(4) 0.0461(14) Uani 1 1 d . . . . .
H1 H 0.0170 -0.0189 0.5546 0.055 Uiso 1 1 calc R U . . .
N3 N 0.3292(3) 0.4749(9) 0.5738(4) 0.0404(12) Uani 1 1 d . . . . .
H3 H 0.3217 0.3420 0.5926 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2666(4) 0.3143(9) 0.4148(4) 0.0343(13) Uani 1 1 d . . . . .
H8 H 0.3239 0.2504 0.4116 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3001(4) 0.5139(10) 0.4823(4) 0.0337(13) Uani 1 1 d . . . . .
C17 C 0.3733(4) 0.6526(11) 0.6423(4) 0.0355(13) Uani 1 1 d . . . . .
H17 H 0.3255 0.7687 0.6364 0.043 Uiso 1 1 calc R U . . .
C25 C 0.4546(4) 0.7605(10) 0.6258(4) 0.0356(13) Uani 1 1 d . . . . .
C7 C 0.1481(4) 0.1685(11) 0.4656(4) 0.0378(13) Uani 1 1 d . . . . .
C5 C 0.1295(4) 0.1305(12) 0.6428(5) 0.0442(15) Uani 1 1 d . . . . .
C10 C 0.1874(4) 0.2332(12) 0.2350(4) 0.0425(14) Uani 1 1 d . . . . .
C9 C 0.2013(4) 0.3953(12) 0.3141(4) 0.0442(15) Uani 1 1 d . . . . .
H9A H 0.1390 0.4307 0.3120 0.053 Uiso 1 1 calc R U . . .
H9B H 0.2276 0.5356 0.3024 0.053 Uiso 1 1 calc R U . . .
C19 C 0.4703(5) 0.7249(12) 0.8158(4) 0.0448(15) Uani 1 1 d . . . . .
C6 C 0.1128(4) -0.0433(11) 0.4969(5) 0.0445(15) Uani 1 1 d . . . . .
H6A H 0.0635 -0.1163 0.4429 0.053 Uiso 1 1 calc R U . . .
H6B H 0.1652 -0.1498 0.5253 0.053 Uiso 1 1 calc R U . . .
C18 C 0.4141(5) 0.5521(12) 0.7426(4) 0.0475(16) Uani 1 1 d . . . . .
H18A H 0.3619 0.4962 0.7560 0.057 Uiso 1 1 calc R U . . .
H18B H 0.4552 0.4244 0.7459 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5330(5) 1.0995(12) 0.6249(7) 0.064(2) Uani 1 1 d . . . . .
H26A H 0.5916 1.0425 0.6726 0.096 Uiso 1 1 calc R U . . .
H26B H 0.5290 1.2603 0.6330 0.096 Uiso 1 1 calc R U . . .
H26C H 0.5316 1.0701 0.5640 0.096 Uiso 1 1 calc R U . . .
C20 C 0.5693(5) 0.7351(16) 0.8475(5) 0.064(2) Uani 1 1 d . . . . .
H20 H 0.6008 0.6269 0.8276 0.076 Uiso 1 1 calc R U . . .
C24 C 0.4271(6) 0.8857(16) 0.8477(5) 0.064(2) Uani 1 1 d . . . . .
H24 H 0.3611 0.8810 0.8278 0.076 Uiso 1 1 calc R U . . .
C2 C 0.1153(6) 0.3361(15) 0.7733(5) 0.064(2) Uani 1 1 d . . . . .
C15 C 0.2388(5) 0.0372(13) 0.2433(5) 0.0543(17) Uani 1 1 d . . . . .
H15 H 0.2856 -0.0033 0.3018 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1187(6) 0.2891(16) 0.1459(5) 0.067(2) Uani 1 1 d . . . . .
H11 H 0.0830 0.4211 0.1381 0.080 Uiso 1 1 calc R U . . .
C14 C 0.2226(6) -0.1016(15) 0.1668(6) 0.067(2) Uani 1 1 d . . . . .
H14 H 0.2574 -0.2352 0.1748 0.080 Uiso 1 1 calc R U . . .
C23 C 0.4788(7) 1.0550(16) 0.9087(6) 0.075(2) Uani 1 1 d . . . . .
H23 H 0.4481 1.1630 0.9296 0.090 Uiso 1 1 calc R U . . .
C13 C 0.1551(7) -0.0425(18) 0.0786(6) 0.080(3) Uani 1 1 d . . . . .
H13 H 0.1452 -0.1328 0.0266 0.096 Uiso 1 1 calc R U . . .
C21 C 0.6207(6) 0.905(2) 0.9083(6) 0.086(3) Uani 1 1 d . . . . .
H21 H 0.6867 0.9114 0.9288 0.103 Uiso 1 1 calc R U . . .
C22 C 0.5762(8) 1.0622(19) 0.9382(6) 0.085(3) Uani 1 1 d . . . . .
H22 H 0.6116 1.1762 0.9791 0.102 Uiso 1 1 calc R U . . .
C12 C 0.1025(7) 0.153(2) 0.0693(6) 0.087(3) Uani 1 1 d . . . . .
H12 H 0.0557 0.1934 0.0107 0.104 Uiso 1 1 calc R U . . .
C3 C 0.2013(8) 0.231(3) 0.8494(6) 0.117(4) Uani 1 1 d . . . . .
H3A H 0.1831 0.0924 0.8702 0.175 Uiso 1 1 calc R U . . .
H3B H 0.2280 0.3342 0.9013 0.175 Uiso 1 1 calc R U . . .
H3C H 0.2481 0.1976 0.8256 0.175 Uiso 1 1 calc R U . . .
C1 C 0.0318(8) 0.355(2) 0.7994(8) 0.105(4) Uani 1 1 d . . . . .
H1A H -0.0213 0.4240 0.7487 0.158 Uiso 1 1 calc R U . . .
H1B H 0.0496 0.4465 0.8549 0.158 Uiso 1 1 calc R U . . .
H1C H 0.0138 0.2060 0.8113 0.158 Uiso 1 1 calc R U . . .
C4 C 0.1376(9) 0.5636(18) 0.7441(9) 0.111(4) Uani 1 1 d . . . . .
H4A H 0.1952 0.5531 0.7348 0.167 Uiso 1 1 calc R U . . .
H4B H 0.1460 0.6733 0.7923 0.167 Uiso 1 1 calc R U . . .
H4C H 0.0858 0.6100 0.6866 0.167 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C7 1.215(8) . ?
O6 C25 1.338(7) . ?
O6 C26 1.454(7) . ?
O4 C16 1.248(7) . ?
O5 C25 1.187(7) . ?
O1 C5 1.347(7) . ?
O1 C2 1.476(9) . ?
N2 C7 1.342(7) . ?
N2 C8 1.441(7) . ?
N2 H2 0.8600 . ?
O2 C5 1.217(7) . ?
N1 C5 1.335(8) . ?
N1 C6 1.459(8) . ?
N1 H1 0.8600 . ?
N3 C16 1.331(7) . ?
N3 C17 1.447(8) . ?
N3 H3 0.8600 . ?
C8 C16 1.519(8) . ?
C8 C9 1.548(8) . ?
C8 H8 0.9800 . ?
C17 C25 1.520(8) . ?
C17 C18 1.545(8) . ?
C17 H17 0.9800 . ?
C7 C6 1.520(9) . ?
C10 C15 1.374(10) . ?
C10 C11 1.393(10) . ?
C10 C9 1.506(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C19 C24 1.367(10) . ?
C19 C20 1.394(9) . ?
C19 C18 1.505(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C20 C21 1.380(13) . ?
C20 H20 0.9300 . ?
C24 C23 1.379(12) . ?
C24 H24 0.9300 . ?
C2 C3 1.498(13) . ?
C2 C4 1.500(14) . ?
C2 C1 1.508(12) . ?
C15 C14 1.383(10) . ?
C15 H15 0.9300 . ?
C11 C12 1.376(13) . ?
C11 H11 0.9300 . ?
C14 C13 1.382(12) . ?
C14 H14 0.9300 . ?
C23 C22 1.373(13) . ?
C23 H23 0.9300 . ?
C13 C12 1.380(14) . ?
C13 H13 0.9300 . ?
C21 C22 1.346(15) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C12 H12 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 O6 C26 113.5(5) . . ?
C5 O1 C2 121.5(5) . . ?
C7 N2 C8 121.9(5) . . ?
C7 N2 H2 119.1 . . ?
C8 N2 H2 119.1 . . ?
C5 N1 C6 119.6(5) . . ?
C5 N1 H1 120.2 . . ?
C6 N1 H1 120.2 . . ?
C16 N3 C17 121.1(5) . . ?
C16 N3 H3 119.5 . . ?
C17 N3 H3 119.5 . . ?
N2 C8 C16 113.0(5) . . ?
N2 C8 C9 113.4(5) . . ?
C16 C8 C9 110.9(5) . . ?
N2 C8 H8 106.3 . . ?
C16 C8 H8 106.3 . . ?
C9 C8 H8 106.3 . . ?
O4 C16 N3 120.2(5) . . ?
O4 C16 C8 120.8(5) . . ?
N3 C16 C8 118.7(5) . . ?
N3 C17 C25 109.9(5) . . ?
N3 C17 C18 110.0(5) . . ?
C25 C17 C18 108.6(4) . . ?
N3 C17 H17 109.4 . . ?
C25 C17 H17 109.4 . . ?
C18 C17 H17 109.4 . . ?
O5 C25 O6 124.9(5) . . ?
O5 C25 C17 124.2(6) . . ?
O6 C25 C17 110.8(5) . . ?
O3 C7 N2 122.2(6) . . ?
O3 C7 C6 123.6(5) . . ?
N2 C7 C6 114.2(5) . . ?
O2 C5 N1 124.9(6) . . ?
O2 C5 O1 125.8(6) . . ?
N1 C5 O1 109.3(5) . . ?
C15 C10 C11 117.3(7) . . ?
C15 C10 C9 125.2(6) . . ?
C11 C10 C9 117.5(7) . . ?
C10 C9 C8 116.8(5) . . ?
C10 C9 H9A 108.1 . . ?
C8 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
C8 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C24 C19 C20 117.9(7) . . ?
C24 C19 C18 122.3(6) . . ?
C20 C19 C18 119.7(6) . . ?
N1 C6 C7 109.9(5) . . ?
N1 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
N1 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C19 C18 C17 112.1(5) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C20 C19 120.2(8) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C19 C24 C23 121.6(8) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
O1 C2 C3 109.8(7) . . ?
O1 C2 C4 109.4(7) . . ?
C3 C2 C4 111.9(10) . . ?
O1 C2 C1 102.3(7) . . ?
C3 C2 C1 112.7(8) . . ?
C4 C2 C1 110.3(9) . . ?
C10 C15 C14 121.8(7) . . ?
C10 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C12 C11 C10 121.4(9) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C14 C15 120.3(9) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C22 C23 C24 119.3(9) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C12 C13 C14 118.6(8) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C22 C21 C20 120.6(8) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.4(9) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C11 C12 C13 120.6(8) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.063

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RSG-Boc-Gly-Phg-Phe-OMe
_database_code_depnum_ccdc_archive 'CCDC 1851442'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H31 N3 O6'
_chemical_formula_sum            'C25 H31 N3 O6'
_chemical_formula_weight         469.53
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   4.96731(12)
_cell_length_b                   19.4022(5)
_cell_length_c                   12.4703(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.486(3)
_cell_angle_gamma                90
_cell_volume                     1200.72(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    149.99(10)
_cell_measurement_reflns_used    2051
_cell_measurement_theta_min      2.0960
_cell_measurement_theta_max      27.6460

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             500.0
_exptl_transmission_factor_min   0.974
_exptl_transmission_factor_max   0.982
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      149.99(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3488
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.943
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.644
_diffrn_reflns_point_group_measured_fraction_full 0.644
_reflns_number_total             2716
_reflns_number_gt                2545
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.259
_reflns_Friedel_fraction_max     0.273
_reflns_Friedel_fraction_full    0.273

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 528 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2716
_refine_ls_number_parameters     311
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   0.608
_refine_ls_restrained_S_all      0.607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.3085(4) 0.52753(13) 0.6641(2) 0.0265(5) Uani 1 1 d . . . . .
O3 O 1.0099(4) 0.63120(15) 0.46184(18) 0.0293(6) Uani 1 1 d . . . . .
O6 O 0.7021(5) 0.30238(13) 0.7891(2) 0.0327(6) Uani 1 1 d . . . . .
O1 O 0.6221(4) 0.53244(16) 0.12912(19) 0.0352(7) Uani 1 1 d . . . . .
O5 O 1.0226(4) 0.38310(15) 0.7995(2) 0.0334(6) Uani 1 1 d . . . . .
N2 N 0.5980(5) 0.61903(14) 0.5315(2) 0.0210(6) Uani 1 1 d . . . . .
H2 H 0.4268 0.6233 0.5200 0.025 Uiso 1 1 calc R U . . .
O2 O 0.2696(4) 0.58403(16) 0.2060(2) 0.0371(7) Uani 1 1 d . . . . .
N3 N 0.7143(5) 0.47551(15) 0.6881(2) 0.0202(6) Uani 1 1 d . . . . .
H3 H 0.8865 0.4804 0.6910 0.024 Uiso 1 1 calc R U . . .
N1 N 0.6997(5) 0.60754(17) 0.2615(2) 0.0275(7) Uani 1 1 d . . . . .
H1 H 0.8673 0.6004 0.2508 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5548(6) 0.52977(18) 0.6646(2) 0.0191(7) Uani 1 1 d . . . . .
C7 C 0.7634(6) 0.63326(17) 0.4519(2) 0.0194(7) Uani 1 1 d . . . . .
C8 C 0.7025(6) 0.59644(18) 0.6368(2) 0.0204(7) Uani 1 1 d . . . . .
H8 H 0.8949 0.5862 0.6324 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5103(6) 0.5752(2) 0.1996(3) 0.0258(8) Uani 1 1 d . . . . .
C24 C 0.7996(6) 0.36482(19) 0.7698(2) 0.0225(7) Uani 1 1 d . . . . .
C6 C 0.6257(6) 0.65404(19) 0.3455(2) 0.0229(7) Uani 1 1 d . . . . .
H6A H 0.4318 0.6533 0.3519 0.027 Uiso 1 1 calc R U . . .
H6B H 0.6781 0.7006 0.3274 0.027 Uiso 1 1 calc R U . . .
C16 C 0.5964(6) 0.40870(18) 0.7086(3) 0.0209(7) Uani 1 1 d . . . . .
H16 H 0.4461 0.4163 0.7556 0.025 Uiso 1 1 calc R U . . .
C9 C 0.6672(6) 0.64799(18) 0.7264(3) 0.0228(7) Uani 1 1 d . . . . .
C19 C 0.8268(7) 0.30495(19) 0.5111(3) 0.0265(8) Uani 1 1 d . . . . .
H19 H 0.7975 0.2686 0.5579 0.032 Uiso 1 1 calc R U . . .
C18 C 0.6806(6) 0.3653(2) 0.5200(3) 0.0253(8) Uani 1 1 d . . . . .
C17 C 0.4790(6) 0.37422(19) 0.6052(3) 0.0250(7) Uani 1 1 d . . . . .
H17A H 0.4077 0.3294 0.6234 0.030 Uiso 1 1 calc R U . . .
H17B H 0.3302 0.4019 0.5765 0.030 Uiso 1 1 calc R U . . .
C20 C 1.0169(7) 0.2979(2) 0.4332(3) 0.0311(8) Uani 1 1 d . . . . .
H20 H 1.1142 0.2572 0.4284 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4443(9) 0.7430(2) 0.8085(3) 0.0421(10) Uani 1 1 d . . . . .
H13 H 0.3141 0.7774 0.8046 0.051 Uiso 1 1 calc R U . . .
C23 C 0.7279(8) 0.4187(2) 0.4484(3) 0.0365(9) Uani 1 1 d . . . . .
H23 H 0.6305 0.4595 0.4528 0.044 Uiso 1 1 calc R U . . .
C21 C 1.0613(8) 0.3512(2) 0.3631(3) 0.0400(10) Uani 1 1 d . . . . .
H21 H 1.1874 0.3462 0.3106 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6081(9) 0.7361(2) 0.8999(3) 0.0432(10) Uani 1 1 d . . . . .
H12 H 0.5895 0.7659 0.9575 0.052 Uiso 1 1 calc R U . . .
C2 C 0.4448(7) 0.4887(2) 0.0588(3) 0.0351(10) Uani 1 1 d . . . . .
C14 C 0.4726(7) 0.6988(2) 0.7225(3) 0.0359(9) Uani 1 1 d . . . . .
H14 H 0.3595 0.7035 0.6615 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8329(8) 0.6417(2) 0.8184(3) 0.0384(9) Uani 1 1 d . . . . .
H10 H 0.9674 0.6084 0.8216 0.046 Uiso 1 1 calc R U . . .
C25 C 0.8794(9) 0.2570(2) 0.8521(3) 0.0431(11) Uani 1 1 d . . . . .
H25A H 1.0516 0.2548 0.8202 0.065 Uiso 1 1 calc R U . . .
H25B H 0.8020 0.2117 0.8537 0.065 Uiso 1 1 calc R U . . .
H25C H 0.9017 0.2744 0.9239 0.065 Uiso 1 1 calc R U . . .
C11 C 0.7999(10) 0.6847(3) 0.9054(3) 0.0507(12) Uani 1 1 d . . . . .
H11 H 0.9073 0.6788 0.9677 0.061 Uiso 1 1 calc R U . . .
C22 C 0.9187(9) 0.4119(3) 0.3708(3) 0.0438(11) Uani 1 1 d . . . . .
H22 H 0.9502 0.4481 0.3241 0.053 Uiso 1 1 calc R U . . .
C4 C 0.2811(9) 0.4420(2) 0.1277(3) 0.0453(10) Uani 1 1 d . . . . .
H4A H 0.3945 0.4236 0.1850 0.068 Uiso 1 1 calc R U . . .
H4B H 0.2077 0.4049 0.0847 0.068 Uiso 1 1 calc R U . . .
H4C H 0.1368 0.4678 0.1571 0.068 Uiso 1 1 calc R U . . .
C1 C 0.2774(9) 0.5334(3) -0.0172(3) 0.0510(12) Uani 1 1 d . . . . .
H1A H 0.1390 0.5558 0.0213 0.077 Uiso 1 1 calc R U . . .
H1B H 0.1961 0.5053 -0.0731 0.077 Uiso 1 1 calc R U . . .
H1C H 0.3904 0.5674 -0.0483 0.077 Uiso 1 1 calc R U . . .
C3 C 0.6397(9) 0.4446(4) -0.0014(5) 0.093(3) Uani 1 1 d . . . . .
H3A H 0.7470 0.4735 -0.0451 0.139 Uiso 1 1 calc R U . . .
H3B H 0.5405 0.4124 -0.0463 0.139 Uiso 1 1 calc R U . . .
H3C H 0.7550 0.4199 0.0490 0.139 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C15 1.224(4) . ?
O3 C7 1.226(4) . ?
O6 C24 1.330(4) . ?
O6 C25 1.452(5) . ?
O1 C5 1.347(4) . ?
O1 C2 1.482(4) . ?
O5 C24 1.206(4) . ?
N2 C7 1.344(4) . ?
N2 C8 1.459(4) . ?
N2 H2 0.8600 . ?
O2 C5 1.214(4) . ?
N3 C15 1.342(4) . ?
N3 C16 1.450(4) . ?
N3 H3 0.8600 . ?
N1 C5 1.346(4) . ?
N1 C6 1.442(4) . ?
N1 H1 0.8600 . ?
C15 C8 1.534(5) . ?
C7 C6 1.520(4) . ?
C8 C9 1.515(5) . ?
C8 H8 0.9800 . ?
C24 C16 1.504(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C16 C17 1.544(5) . ?
C16 H16 0.9800 . ?
C9 C14 1.381(5) . ?
C9 C10 1.388(5) . ?
C19 C18 1.384(5) . ?
C19 C20 1.391(5) . ?
C19 H19 0.9300 . ?
C18 C23 1.395(5) . ?
C18 C17 1.502(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C20 C21 1.377(6) . ?
C20 H20 0.9300 . ?
C13 C12 1.378(6) . ?
C13 C14 1.384(6) . ?
C13 H13 0.9300 . ?
C23 C22 1.391(5) . ?
C23 H23 0.9300 . ?
C21 C22 1.381(6) . ?
C21 H21 0.9300 . ?
C12 C11 1.379(7) . ?
C12 H12 0.9300 . ?
C2 C1 1.508(6) . ?
C2 C4 1.510(6) . ?
C2 C3 1.515(6) . ?
C14 H14 0.9300 . ?
C10 C11 1.382(6) . ?
C10 H10 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C11 H11 0.9300 . ?
C22 H22 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 O6 C25 115.7(3) . . ?
C5 O1 C2 119.2(2) . . ?
C7 N2 C8 121.4(2) . . ?
C7 N2 H2 119.3 . . ?
C8 N2 H2 119.3 . . ?
C15 N3 C16 120.0(3) . . ?
C15 N3 H3 120.0 . . ?
C16 N3 H3 120.0 . . ?
C5 N1 C6 120.9(3) . . ?
C5 N1 H1 119.5 . . ?
C6 N1 H1 119.5 . . ?
O4 C15 N3 123.6(3) . . ?
O4 C15 C8 121.1(3) . . ?
N3 C15 C8 115.3(3) . . ?
O3 C7 N2 124.0(3) . . ?
O3 C7 C6 120.4(3) . . ?
N2 C7 C6 115.6(2) . . ?
N2 C8 C9 114.7(3) . . ?
N2 C8 C15 107.6(2) . . ?
C9 C8 C15 108.5(3) . . ?
N2 C8 H8 108.6 . . ?
C9 C8 H8 108.6 . . ?
C15 C8 H8 108.6 . . ?
O2 C5 O1 124.4(3) . . ?
O2 C5 N1 124.3(3) . . ?
O1 C5 N1 111.3(3) . . ?
O5 C24 O6 123.3(3) . . ?
O5 C24 C16 125.2(3) . . ?
O6 C24 C16 111.4(3) . . ?
N1 C6 C7 110.4(3) . . ?
N1 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N3 C16 C24 109.2(3) . . ?
N3 C16 C17 112.4(3) . . ?
C24 C16 C17 113.6(3) . . ?
N3 C16 H16 107.1 . . ?
C24 C16 H16 107.1 . . ?
C17 C16 H16 107.1 . . ?
C14 C9 C10 118.8(3) . . ?
C14 C9 C8 123.3(3) . . ?
C10 C9 C8 117.9(3) . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C18 C23 118.3(3) . . ?
C19 C18 C17 121.5(3) . . ?
C23 C18 C17 120.2(3) . . ?
C18 C17 C16 113.7(3) . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C22 C23 C18 120.9(4) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
O1 C2 C1 109.9(4) . . ?
O1 C2 C4 109.2(3) . . ?
C1 C2 C4 114.0(3) . . ?
O1 C2 C3 103.9(3) . . ?
C1 C2 C3 111.1(4) . . ?
C4 C2 C3 108.3(5) . . ?
C9 C14 C13 120.6(4) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_refine_diff_density_max         0.150
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.037

