# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Boc-gF(OBt)-OMe-Anti
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a                   5.2262(5)
_cell_length_b                   10.1445(9)
_cell_length_c                   41.525(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2201.54
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C16 C 0.4255(8) 0.9116(4) 0.20075(9)
C22 C 0.2143(10) 0.9259(4) 0.22080(13)
H22 H 0.1120 1.0006 0.2193
C23 C 0.1561(12) 0.8285(6) 0.24317(11)
H23 H 0.0148 0.8381 0.2566
C24 C 0.3091(14) 0.7168(6) 0.24549(14)
H24 H 0.2701 0.6516 0.2605
C25 C 0.5202(13) 0.7025(6) 0.2254(2)
H25 H 0.6225 0.6278 0.2270
C21 C 0.5784(10) 0.7999(6) 0.20307(17)
H21 H 0.7197 0.7904 0.1897
O11 O 0.2079(6) 0.7554(3) 0.09678(9)
C6 C 0.1291(9) 0.8579(4) 0.11477(11)
C2 C 0.1995(11) 0.5703(6) 0.06315(16)
H2A H 0.3214 0.6162 0.0500
H2B H 0.0998 0.5121 0.0499
H2C H 0.2883 0.5201 0.0792
C3 C -0.1474(11) 0.6019(5) 0.10353(14)
H3A H -0.0449 0.5638 0.1203
H3B H -0.2434 0.5338 0.0930
H3C H -0.2630 0.6652 0.1127
C1 C 0.0240(10) 0.6693(5) 0.07942(12)
C4 C -0.1193(12) 0.7481(6) 0.05451(15)
H4A H -0.2369 0.8066 0.0651
H4B H -0.2121 0.6894 0.0406
H4C H -0.0001 0.7986 0.0420
O1 O -0.0923(6) 0.8960(3) 0.11759(9)
N1 N 0.3313(7) 0.9130(4) 0.12927(9)
H1 H 0.4773 0.8749 0.1272
C8 C 0.0468(9) 1.1663(4) 0.05236(10)
C9 C 0.0021(10) 1.1393(4) 0.01947(11)
H9 H -0.1366 1.1737 0.0082
C10 C 0.1810(10) 1.0577(5) 0.00536(11)
H10 H 0.1640 1.0368 -0.0163
C7 C 0.2520(9) 1.1167(4) 0.06929(10)
C12 C 0.4301(9) 1.0332(5) 0.05461(11)
H12 H 0.5687 0.9987 0.0659
C11 C 0.3894(10) 1.0048(5) 0.02279(11)
H11 H 0.5028 0.9488 0.0123
N4 N -0.0869(7) 1.2443(4) 0.07400(9)
N3 N 0.0218(7) 1.2444(4) 0.10266(9)
N2 N 0.2314(7) 1.1663(4) 0.09979(9)
O2 O -0.2940(6) 1.3095(3) 0.06821(8)
C14 C 0.4067(9) 1.1509(5) 0.12724(10)
H14 H 0.5724 1.1257 0.1181
C13 C 0.3206(9) 1.0330(4) 0.14833(10)
H13 H 0.1444 1.0476 0.1556
C15 C 0.4971(9) 1.0210(5) 0.17784(11)
H15A H 0.6708 1.0065 0.1704
H15B H 0.4946 1.1039 0.1895
O3 O 0.0824(8) 1.2691(4) 0.17932(9)
O4 O 0.2398(14) 1.4656(4) 0.16468(10)
C18 C 0.037(3) 1.5260(8) 0.18465(18)
H18A H -0.1274 1.4999 0.1766
H18B H 0.0522 1.6202 0.1838
H18C H 0.0555 1.4970 0.2065
C19 C 0.2345(12) 1.3336(5) 0.16413(11)
C20 C 0.4488(10) 1.2827(5) 0.14365(12)
H20A H 0.6004 1.2757 0.1570
H20B H 0.4845 1.3478 0.1271

#END
_chemical_name_systematic        Boc-gF(b-OBt)-OMe-Anti
_exptl_crystal_colour            colorless
_exptl_crystal_description       'rod shape'
_diffrn_ambient_temperature      296
_chemical_formula_moiety         'C23 H28 N4 O5'
_chemical_formula_sum            'C23 H28 N4 O5'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol-Toluene'
_database_code_depnum_ccdc_archive 'CCDC 1012298'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Boc-gF(OBt)-OMe-Syn
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a                   9.0179(3)
_cell_length_b                   11.9971(4)
_cell_length_c                   21.7378(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2351.78
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.53708(18) 0.38036(14) 1.00137(7)
O2 O 0.4055(2) 0.53219(15) 0.96968(8)
O3 O 0.3533(2) 0.74565(13) 0.67162(8)
O4 O 0.2771(2) 0.26524(18) 0.76010(13)
O5 O 0.0735(2) 0.36545(17) 0.77248(9)
N1 N 0.5568(2) 0.43678(14) 0.90542(8)
H1 H 0.6104 0.3779 0.9018
N2 N 0.4451(2) 0.51095(14) 0.74603(8)
N3 N 0.3786(2) 0.61143(14) 0.74400(9)
N4 N 0.4055(2) 0.65109(15) 0.68854(9)
C4 C 0.2907(3) 0.3281(3) 1.03551(14)
H4A H 0.2449 0.3925 1.0174
H4B H 0.2332 0.3037 1.0701
H4C H 0.2958 0.2694 1.0056
C2 C 0.4451(3) 0.3575(2) 1.05652(10)
C5 C 0.4919(2) 0.45666(18) 0.96000(10)
C6 C 0.5413(2) 0.50918(16) 0.85231(9)
H6 H 0.4898 0.5774 0.8649
C14 C 0.4465(3) 0.44834(17) 0.80394(9)
H14 H 0.4934 0.3761 0.7958
C15 C 0.5161(2) 0.48646(19) 0.69189(10)
C16 C 0.4914(3) 0.5784(2) 0.65481(11)
C17 C 0.5496(3) 0.5851(3) 0.59462(12)
H17 H 0.5348 0.6472 0.5698
C18 C 0.6288(3) 0.4952(3) 0.57512(12)
H18 H 0.6694 0.4961 0.5358
C3 C 0.4474(4) 0.4547(3) 1.10008(12)
H3A H 0.5482 0.4754 1.1085
H3B H 0.3991 0.4343 1.1378
H3C H 0.3963 0.5166 1.0818
C1 C 0.5218(4) 0.2580(3) 1.08441(14)
H1A H 0.5268 0.1991 1.0546
H1B H 0.4671 0.2331 1.1197
H1C H 0.6204 0.2786 1.0967
C20 C 0.5967(3) 0.3941(2) 0.67165(11)
H20 H 0.6126 0.3321 0.6965
C19 C 0.6514(3) 0.4005(3) 0.61262(14)
H19 H 0.7048 0.3406 0.5969
C21 C 0.2878(3) 0.42595(18) 0.82402(10)
H21A H 0.2874 0.3970 0.8657
H21B H 0.2321 0.4951 0.8237
C22 C 0.2157(3) 0.34341(19) 0.78168(11)
C23 C -0.0068(4) 0.2858(4) 0.73410(17)
H23A H 0.0233 0.2945 0.6920
H23B H -0.1114 0.2991 0.7375
H23C H 0.0151 0.2114 0.7475
C7 C 0.6948(3) 0.54012(18) 0.82764(10)
H7A H 0.7453 0.4727 0.8147
H7B H 0.6829 0.5872 0.7917
C8 C 0.7901(3) 0.60001(17) 0.87404(10)
C13 C 0.7417(3) 0.6948(2) 0.90391(12)
H13 H 0.6467 0.7216 0.8962
C12 C 0.8327(3) 0.7510(2) 0.94539(13)
H12 H 0.7979 0.8144 0.9653
C11 C 0.9735(3) 0.7131(2) 0.95687(13)
H11 H 1.0346 0.7515 0.9841
C10 C 1.0241(3) 0.6186(2) 0.92818(13)
H10 H 1.1196 0.5929 0.9359
C9 C 0.9324(3) 0.5612(2) 0.88751(12)
H9 H 0.9665 0.4962 0.8691

#END
_chemical_name_systematic        Boc-gF(b-OBt)-OMe-Syn
_exptl_crystal_colour            colorless
_exptl_crystal_description       'rod shape'
_diffrn_ambient_temperature      173
_chemical_formula_moiety         'C23 H28 N4 O5'
_chemical_formula_sum            'C23 H29 N4 O5'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Isopropanol'
_database_code_depnum_ccdc_archive 'CCDC 1012299'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_leuobt-Syn
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a                   9.730(5)
_cell_length_b                   10.761(5)
_cell_length_c                   21.944(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2297.64
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.3830(4) 0.8297(4) 0.06386(15)
O2 O 0.4404(5) 1.0199(4) 0.10371(18)
O3 O 0.0134(4) 1.2612(4) 0.36456(16)
O4 O 0.1663(4) 0.8105(5) 0.30945(19)
O5 O 0.3921(5) 0.8441(5) 0.31859(19)
N1 N 0.2222(5) 0.9429(5) 0.10856(18)
H1 H 0.1679 0.8867 0.0946
N2 N 0.0544(5) 1.0494(5) 0.25220(19)
N3 N 0.1069(5) 1.1392(5) 0.28925(19)
C21 C 0.3980(8) 0.7525(9) 0.3681(4)
H21A H 0.3596 0.7879 0.4045
H21B H 0.4919 0.7295 0.3754
H21C H 0.3462 0.6801 0.3568
C1 C 0.6144(7) 0.7891(7) 0.1071(2)
H1C H 0.7058 0.7623 0.0972
H1D H 0.5734 0.7309 0.1348
H1E H 0.6181 0.8697 0.1258
C2 C 0.5282(6) 0.7960(6) 0.0489(2)
C3 C 0.3574(7) 0.9389(7) 0.0932(2)
C4 C 0.1661(6) 1.0405(6) 0.1483(2)
H4 H 0.2349 1.1064 0.1525
C5 C 0.1447(6) 0.9784(6) 0.2112(2)
H5 H 0.1006 0.8979 0.2040
C6 C -0.0811(6) 1.0271(6) 0.2641(2)
C7 C -0.1775(6) 0.9456(6) 0.2393(2)
H7 H -0.1556 0.8926 0.2073
C8 C -0.3069(6) 0.9477(7) 0.2648(3)
H8 H -0.3730 0.8924 0.2505
C9 C -0.3428(6) 1.0320(7) 0.3124(3)
H9 H -0.4323 1.0323 0.3272
C10 C 0.5092(7) 0.6669(6) 0.0209(3)
H10A H 0.4544 0.6733 -0.0153
H10B H 0.4640 0.6137 0.0497
H10C H 0.5974 0.6326 0.0108
C11 C 0.5873(6) 0.8838(7) 0.0030(3)
H11A H 0.5270 0.8890 -0.0315
H11B H 0.6756 0.8541 -0.0100
H11C H 0.5972 0.9646 0.0210
N5 N 0.0010(5) 1.1733(5) 0.32441(19)
C13 C -0.1176(6) 1.1084(6) 0.3111(2)
C14 C -0.2484(6) 1.1125(6) 0.3368(3)
H14 H -0.2703 1.1663 0.3685
C15 C 0.2815(6) 0.9530(6) 0.2422(2)
H15A H 0.3458 0.9209 0.2123
H15B H 0.3183 1.0306 0.2578
C16 C 0.2694(7) 0.8619(6) 0.2937(3)
C17 C 0.0364(6) 1.0961(6) 0.1197(2)
H17A H -0.0107 1.1458 0.1501
H17B H -0.0247 1.0290 0.1080
C18 C 0.0659(7) 1.1781(8) 0.0632(3)
H18 H 0.1271 1.1326 0.0357
C19 C -0.0676(8) 1.2066(9) 0.0296(3)
H19A H -0.1306 1.2467 0.0569
H19B H -0.1073 1.1306 0.0150
H19C H -0.0488 1.2605 -0.0042
C20 C 0.1373(8) 1.2997(8) 0.0826(3)
H20A H 0.1561 1.3493 0.0472
H20B H 0.2220 1.2805 0.1030
H20C H 0.0784 1.3451 0.1098

#END
_chemical_name_systematic        Boc-gL(b-OBt)-OMe-Syn
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      100
_chemical_formula_moiety         'C20 H30 N4 O5'
_chemical_formula_sum            'C20 H30 N4 O5'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl Acetate'
_database_code_depnum_ccdc_archive 'CCDC 1012300'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_VOBt-L-OMe_II
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_Int_Tables_number      1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a                   10.152(9)
_cell_length_b                   12.510(11)
_cell_length_c                   12.604(11)
_cell_angle_alpha                92.420(18)
_cell_angle_beta                 102.861(13)
_cell_angle_gamma                112.672(14)
_cell_volume                     1425.32
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 1.2835(9) 0.5099(7) 1.2662(9)
O2 O 0.6918(11) 0.3307(8) 0.7073(9)
O3 O 0.7355(12) 0.4088(10) 0.5551(9)
O4 O 0.9622(9) 0.5606(7) 0.8344(8)
O5 O 0.5579(9) 0.1598(7) 1.0262(9)
O6 O 1.4220(9) 0.7030(8) 1.2560(9)
N1 N 0.9794(10) 0.3901(8) 0.8019(9)
H1 H 0.9992 0.3348 0.8296
N2 N 1.1718(11) 0.6265(8) 1.2067(9)
H2 H 1.1759 0.6951 1.1960
N3 N 0.8034(10) 0.4289(8) 1.0214(9)
N4 N 0.7717(11) 0.3208(8) 1.0481(9)
N5 N 0.6261(11) 0.2692(9) 1.0157(9)
C1 C 1.1835(17) 0.3710(14) 0.5873(17)
H1A H 1.2826 0.3754 0.6030
H1B H 1.1848 0.4435 0.6167
H1C H 1.1421 0.3567 0.5091
C2 C 1.0929(14) 0.2747(11) 0.6379(12)
H2A H 1.1432 0.2876 0.7163
C3 C 0.9344(14) 0.2721(11) 0.6289(12)
H3A H 0.8830 0.2585 0.5516
H3B H 0.8800 0.2061 0.6620
C4 C 0.9307(15) 0.3812(12) 0.6821(13)
H4 H 0.9997 0.4494 0.6585
C5 C 0.9938(13) 0.4807(10) 0.8686(12)
C6 C 1.0471(14) 0.4807(11) 0.9860(11)
H6A H 1.1506 0.5338 1.0104
H6B H 1.0399 0.4028 0.9983
C7 C 0.9610(13) 0.5171(10) 1.0547(12)
H7A H 0.9622 0.5927 1.0363
C8 C 1.0200(14) 0.5297(10) 1.1808(12)
H8 H 1.0314 0.4576 1.1978
C9 C 1.3047(16) 0.6186(13) 1.2453(14)
C10 C 1.4145(15) 0.4813(13) 1.3053(14)
C11 C 1.3436(18) 0.3556(12) 1.3193(16)
H11A H 1.2730 0.3461 1.3616
H11B H 1.4179 0.3309 1.3568
H11C H 1.2943 0.3089 1.2484
C12 C 0.5412(17) 0.3244(15) 0.6715(15)
H12A H 0.5447 0.4019 0.6674
H12B H 0.4869 0.2892 0.7233
H12C H 0.4933 0.2780 0.6004
C13 C 0.7761(18) 0.3763(13) 0.6412(18)
C14 C 0.5645(12) 0.3423(10) 0.9748(12)
C15 C 0.6777(14) 0.4449(11) 0.9733(12)
C16 C 0.6538(14) 0.5355(11) 0.9241(12)
H16 H 0.7322 0.6017 0.9159
C17 C 0.5091(17) 0.5238(13) 0.8875(14)
H17 H 0.4888 0.5844 0.8581
C18 C 0.3908(16) 0.4171(13) 0.8956(14)
H18 H 0.2944 0.4113 0.8722
C19 C 0.4120(13) 0.3242(12) 0.9354(13)
H19 H 0.3342 0.2544 0.9372
C20 C 1.5013(19) 0.5519(14) 1.4169(16)
H20A H 1.5588 0.6309 1.4082
H20B H 1.5660 0.5179 1.4533
H20C H 1.4345 0.5519 1.4601
C21 C 0.9300(14) 0.5509(11) 1.2500(11)
H21 H 0.8317 0.4866 1.2264
C22 C 0.9904(16) 0.5483(12) 1.3696(12)
H22A H 1.0053 0.4776 1.3778
H22B H 0.9215 0.5511 1.4098
H22C H 1.0829 0.6146 1.3975
C23 C 0.9081(18) 0.6668(12) 1.2354(14)
H23A H 1.0017 0.7324 1.2614
H23B H 0.8417 0.6721 1.2769
H23C H 0.8675 0.6671 1.1591
C24 C 1.0799(18) 0.1560(13) 0.5890(16)
H24A H 1.0198 0.1362 0.5146
H24B H 1.0351 0.0972 0.6317
H24C H 1.1765 0.1600 0.5899
C61 C 1.501(2) 0.4994(19) 1.2223(16)
H61A H 1.4351 0.4665 1.1505
H61B H 1.5681 0.4617 1.2385
H61C H 1.5560 0.5817 1.2240
O7 O 0.3051(10) 0.8583(8) 0.6633(9)
O8 O 0.2655(11) 0.6688(8) 0.6794(9)
O9 O 0.0607(10) 1.2229(7) 0.9002(9)
O10 O 0.1558(10) 0.8124(7) 1.0861(8)
O11 O 0.1720(12) 1.0497(11) 1.2030(14)
N6 N 0.1083(12) 0.7467(9) 0.7145(10)
H6 H 0.0457 0.6783 0.7189
N7 N 0.3587(11) 0.9866(9) 1.1222(10)
H7 H 0.4205 1.0411 1.0968
N8 N 0.0308(13) 0.9445(8) 0.8979(11)
N9 N 0.0217(12) 1.1122(9) 0.9066(10)
C25 C 0.560(2) 0.8669(19) 0.726(2)
H25A H 0.5647 0.9059 0.7953
H25B H 0.6548 0.8987 0.7111
H25C H 0.5304 0.7847 0.7299
C26 C 0.4456(18) 0.8850(14) 0.6343(16)
C27 C 0.2352(17) 0.7502(13) 0.6858(13)
C28 C 0.0682(14) 0.8424(10) 0.7378(11)
H28 H 0.1415 0.9128 0.7204
C29 C 0.0861(14) 0.8613(10) 0.8623(12)
H29 H 0.0250 0.7856 0.8804
C30 C 0.2425(13) 0.8928(11) 0.9324(12)
H30A H 0.2782 0.8362 0.9099
H30B H 0.3068 0.9691 0.9199
C31 C 0.2502(14) 0.8950(12) 1.0510(12)
C32 C 0.3743(14) 0.9961(12) 1.2384(13)
H32 H 0.3914 0.9285 1.2641
C33 C 0.5126(14) 1.1072(13) 1.2946(18)
H33A H 0.5155 1.1209 1.3716
H33B H 0.5053 1.1738 1.2610
C34 C 0.6581(14) 1.0987(12) 1.2859(12)
H34 H 0.6439 1.0678 1.2096
C35 C 0.6978(17) 1.0175(13) 1.3574(15)
H35A H 0.7870 1.0141 1.3470
H35B H 0.6192 0.9408 1.3381
H35C H 0.7128 1.0457 1.4330
C36 C 0.419(2) 0.8115(15) 0.5258(18)
H36A H 0.3877 0.7306 0.5356
H36B H 0.5083 0.8366 0.5023
H36C H 0.3429 0.8210 0.4711
C37 C 0.491(2) 1.0141(13) 0.6234(19)
H37A H 0.4115 1.0248 0.5743
H37B H 0.5767 1.0411 0.5947
H37C H 0.5143 1.0581 0.6943
C38 C -0.0816(16) 0.8262(11) 0.6665(13)
H38 H -0.1005 0.8944 0.6869
C39 C -0.079(2) 0.8223(14) 0.5461(13)
H39A H -0.0102 0.8961 0.5349
H39B H -0.1763 0.8071 0.5012
H39C H -0.0506 0.7612 0.5262
C40 C -0.2083(14) 0.7148(12) 0.6859(13)
H40A H -0.3014 0.7077 0.6403
H40B H -0.2099 0.7215 0.7617
H40C H -0.1914 0.6467 0.6676
N15 N 0.0956(11) 1.0577(9) 0.8704(9)
C42 C -0.0870(14) 1.0421(11) 0.9515(12)
C43 C -0.1957(18) 1.0605(14) 0.9918(13)
H43 H -0.2039 1.1320 0.9924
C44 C -0.289(2) 0.9688(14) 1.0301(13)
H44 H -0.3647 0.9760 1.0555
C45 C -0.2695(18) 0.8635(13) 1.0311(14)
H45 H -0.3314 0.8032 1.0606
C46 C -0.1631(17) 0.8449(13) 0.9904(14)
H46 H -0.1504 0.7752 0.9930
C47 C -0.0792(16) 0.9349(11) 0.9467(13)
C48 C 0.7803(15) 1.2215(13) 1.3095(14)
H48A H 0.7797 1.2618 1.3758
H48B H 0.7643 1.2635 1.2494
H48C H 0.8742 1.2166 1.3183
C49 C 0.233(2) 0.9982(16) 1.2764(19)
O16 O 0.2134(16) 0.9699(13) 1.3574(14)
C60 C 0.048(2) 1.0534(19) 1.257(2)
H60A H 0.0827 1.0622 1.3352
H60B H -0.0386 0.9819 1.2313
H60C H 0.0249 1.1184 1.2363

#END
_chemical_name_systematic        'Boc-V(OBt)-L-OMe '
_exptl_crystal_colour            colorless
_exptl_crystal_description       'rod shape'
_diffrn_ambient_temperature      100
_chemical_formula_moiety         'C50 H78 N10 O12'
_chemical_formula_sum            'C50 H78 N10 O12'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: EtOAc'
_database_code_depnum_ccdc_archive 'CCDC 1012301'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_anutrp
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a                   9.002(3)
_cell_length_b                   14.970(4)
_cell_length_c                   24.507(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3302.56
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C14 C 0.7169(2) 0.79763(10) 0.70346(6)
C7 C 0.8579(2) 0.70204(11) 0.77060(7)
H7A H 0.8791 0.6406 0.7805
H7B H 0.9482 0.7273 0.7555
C15 C 0.57689(19) 0.93721(10) 0.71006(7)
H15 H 0.5886 0.9413 0.6704
C16 C 0.41708(19) 0.96289(10) 0.72429(7)
H16A H 0.4068 1.0272 0.7210
H16B H 0.3984 0.9473 0.7621
C20 C 0.69470(19) 0.99871(10) 0.73698(6)
H20 H 0.7911 0.9685 0.7345
C27 C 0.66448(19) 1.01746(10) 0.79672(7)
H27A H 0.5759 1.0540 0.7998
H27B H 0.6455 0.9614 0.8153
C29 C 0.8641(2) 1.14599(11) 0.90762(7)
H29 H 0.9593 1.1158 0.9016
C5 C 0.7011(2) 0.62130(10) 0.64005(7)
C28 C 0.7923(2) 1.06486(10) 0.82467(7)
C21 C 0.7777(2) 1.09699(10) 0.65784(7)
C26 C 0.8620(2) 1.04095(11) 0.62377(7)
H26 H 0.8779 0.9810 0.6317
C22 C 0.7525(2) 1.18586(11) 0.64466(7)
C6 C 0.7376(2) 0.70216(10) 0.72588(7)
H6 H 0.6436 0.6805 0.7411
C19 C 0.2831(2) 0.96523(12) 0.63359(8)
H19A H 0.2433 1.0240 0.6392
H19B H 0.2174 0.9317 0.6105
H19C H 0.3788 0.9697 0.6165
C31 C 0.8174(2) 1.12917(11) 0.96613(7)
C2 C 0.8307(2) 0.47872(11) 0.52884(7)
H2A H 0.8636 0.4325 0.5532
H2B H 0.9121 0.5180 0.5208
H2C H 0.7951 0.4524 0.4956
C12 C 0.8627(2) 0.87489(12) 0.88459(8)
H12 H 0.9150 0.9264 0.8937
C25 C 0.9192(3) 1.08082(12) 0.57800(8)
H25 H 0.9756 1.0464 0.5542
C1 C 0.7057(2) 0.53150(11) 0.55570(7)
C17 C 0.2987(2) 0.91796(11) 0.68851(7)
H17 H 0.3301 0.8563 0.6816
C24 C 0.8963(3) 1.17211(12) 0.56536(8)
H24 H 0.9398 1.1960 0.5342
C4 C 0.6551(2) 0.60642(11) 0.51815(7)
H4A H 0.7377 0.6447 0.5100
H4B H 0.5786 0.6405 0.5358
H4C H 0.6169 0.5814 0.4849
C30 C 0.8857(2) 1.24532(11) 0.89609(8)
H30A H 0.7940 1.2764 0.9024
H30B H 0.9156 1.2533 0.8588
H30C H 0.9610 1.2687 0.9199
C8 C 0.8186(2) 0.75303(11) 0.82198(7)
C3 C 0.5806(2) 0.46878(11) 0.57297(7)
H3A H 0.4962 0.5033 0.5843
H3B H 0.6138 0.4321 0.6027
H3C H 0.5532 0.4315 0.5427
C18 C 0.1504(2) 0.91538(13) 0.71868(9)
H18A H 0.1211 0.9751 0.7281
H18B H 0.1606 0.8804 0.7513
H18C H 0.0762 0.8890 0.6956
C13 C 0.8946(2) 0.83041(12) 0.83634(8)
H13 H 0.9677 0.8527 0.8133
C9 C 0.7071(2) 0.72278(13) 0.85664(8)
H9 H 0.6532 0.6720 0.8473
C23 C 0.8113(2) 1.22614(12) 0.59820(7)
H23 H 0.7941 1.2859 0.5899
C32 C 0.8719(3) 1.15649(13) 1.05844(7)
H32A H 0.8663 1.0942 1.0676
H32B H 0.7771 1.1841 1.0647
H32C H 0.9457 1.1849 1.0808
C10 C 0.6749(3) 0.76736(14) 0.90517(8)
H10 H 0.6004 0.7461 0.9281
C11 C 0.7538(3) 0.84311(14) 0.91919(8)
H11 H 0.7336 0.8726 0.9518
O5 O 0.92049(14) 1.06169(8) 0.80702(5)
O2 O 0.57220(13) 0.64561(8) 0.63440(5)
O7 O 0.91214(15) 1.16594(8) 1.00140(5)
O1 O 0.77831(14) 0.56917(7) 0.60466(5)
O3 O 0.80065(14) 0.82867(7) 0.66889(5)
O4 O 0.61533(16) 1.29966(7) 0.69071(5)
O6 O 0.70929(19) 1.08790(12) 0.97975(6)
N3 N 0.70507(16) 1.08272(8) 0.70589(5)
N1 N 0.78769(16) 0.64183(9) 0.68287(5)
H1 H 0.8750 0.6188 0.6850
N6 N 0.75494(16) 1.10598(9) 0.87155(6)
H6A H 0.6627 1.1087 0.8805
N5 N 0.66535(17) 1.21950(9) 0.68644(6)
N2 N 0.60483(16) 0.84464(8) 0.72638(6)
H2 H 0.5496 0.8200 0.7507
N4 N 0.63573(17) 1.15780(9) 0.72372(6)

#END
_chemical_name_systematic        Boc-Phe-L(OBt)-A-OMe
_chemical_name_common            'Alpha gamma mixed peptide'
_exptl_crystal_colour            Colorless
_exptl_crystal_description       'Square block'
_diffrn_ambient_temperature      100
_chemical_formula_moiety         'C32 H44 N6 O7'
_chemical_formula_sum            'C32 H44 N6 O7'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_database_code_depnum_ccdc_archive 'CCDC 1012302'
