# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_AGL4
_database_code_depnum_ccdc_archive 'CCDC 1038821'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 t-Butyloxycarbonyl-[alanyl-R-gamma-leucyl]2-methyl ester   
;
_chemical_name_common            Boc-[Aib-R-Gamma-Leu]2-OMe
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H52 N4 O7'
_chemical_formula_sum            'C28 H52 N4 O7'
_chemical_formula_weight         556.74

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   8.999(4)
_cell_length_b                   14.013(6)
_cell_length_c                   14.873(6)
_cell_angle_alpha                66.19(2)
_cell_angle_beta                 75.21(3)
_cell_angle_gamma                73.60(2)
_cell_volume                     1624.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'BRUKER AXS KAPPA APEXII CCD diffractometer with Mo source'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24067
_diffrn_reflns_av_R_equivalents  0.1991
_diffrn_reflns_av_sigmaI/netI    0.4410
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         30.67
_reflns_number_total             9095
_reflns_number_gt                1954
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       ?
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXD (Schneider and Sheldrick, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0539P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_number_reflns         9095
_refine_ls_number_parameters     767
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.3763
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2271
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_restrained_S_all      0.849
_refine_ls_shift/su_max          0.005
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1' O 0.4198(8) 0.5086(5) 0.9173(5) 0.063(2) Uani 1 1 d . . .
N2 N 0.6672(9) 0.0952(7) 1.1659(6) 0.059(2) Uani 1 1 d . . .
H2 H 0.7670 0.0767 1.1500 0.071 Uiso 1 1 calc R . .
N2' N 0.1940(9) 0.4514(6) 0.9539(6) 0.053(2) Uani 1 1 d . . .
H2' H 0.1147 0.4532 0.9305 0.064 Uiso 1 1 calc R . .
O2' O 0.0293(9) 0.1181(5) 1.0985(6) 0.080(2) Uani 1 1 d . . .
O' O 0.2527(8) 0.3622(6) 0.7010(5) 0.075(2) Uani 1 1 d . . .
N3' N 0.2730(10) 0.0374(7) 1.0537(7) 0.068(3) Uani 1 1 d . . .
H3' H 0.3706 0.0400 1.0331 0.081 Uiso 1 1 calc R . .
O2 O 0.9048(9) 0.3688(7) 0.9043(6) 0.088(3) Uani 1 1 d . . .
N3 N 0.7417(9) 0.3876(7) 0.8068(7) 0.064(3) Uani 1 1 d . . .
H3 H 0.6604 0.3711 0.8010 0.077 Uiso 1 1 calc R . .
C2D' C 0.1008(15) 0.4557(10) 1.1246(10) 0.067(3) Uani 1 1 d . . .
O1 O 0.4347(9) 0.0429(6) 1.2194(6) 0.085(3) Uani 1 1 d . . .
O3 O 0.9268(8) 0.6084(6) 0.6849(5) 0.072(2) Uani 1 1 d . . .
C1' C 0.3069(12) 0.5021(7) 0.8894(7) 0.049(3) Uani 1 1 d . . .
O0' O 0.4364(9) 0.3634(6) 0.7801(6) 0.076(2) Uani 1 1 d . . .
N1' N 0.2268(11) 0.4963(8) 0.7476(7) 0.064(3) Uani 1 1 d D . .
C2B' C 0.1427(13) 0.2898(8) 1.0915(7) 0.065(3) Uani 1 1 d . . .
H2B1 H 0.1496 0.2502 1.1615 0.078 Uiso 1 1 calc R . .
H2B2 H 0.0332 0.3063 1.0844 0.078 Uiso 1 1 calc R . .
C2' C 0.1692(13) 0.1220(9) 1.0657(8) 0.061(3) Uani 1 1 d . . .
O O 0.9032(11) -0.0564(7) 0.9597(8) 0.088(2) Uani 1 1 d . . .
C2G' C 0.1959(14) 0.3932(9) 1.0611(9) 0.058(3) Uani 1 1 d . . .
O3' O 0.0664(9) -0.1710(6) 1.2069(6) 0.102(3) Uani 1 1 d . . .
C1A' C 0.2824(12) 0.5580(9) 0.7832(8) 0.051(3) Uani 1 1 d . . .
C2E' C 0.1576(17) 0.5543(13) 1.1085(13) 0.099(5) Uani 1 1 d D . .
C4T' C 0.3274(15) 0.2604(11) 0.6905(10) 0.083(4) Uani 1 1 d . . .
C2A' C 0.2336(13) 0.2200(8) 1.0338(8) 0.066(3) Uani 1 1 d . . .
H2A1 H 0.2303 0.2594 0.9634 0.079 Uiso 1 1 calc R . .
H2A2 H 0.3425 0.1997 1.0433 0.079 Uiso 1 1 calc R . .
C0' C 0.3173(15) 0.4039(10) 0.7461(8) 0.060(3) Uani 1 1 d . . .
N4 N 0.6908(11) 0.5992(7) 0.7836(6) 0.062(2) Uani 1 1 d . . .
H4 H 0.6177 0.5633 0.8126 0.075 Uiso 1 1 calc R . .
C2A C 0.6938(13) 0.2726(8) 0.9786(8) 0.071(3) Uani 1 1 d . . .
H2A3 H 0.5875 0.2907 0.9648 0.085 Uiso 1 1 calc R . .
H2A4 H 0.7383 0.2002 0.9810 0.085 Uiso 1 1 calc R . .
C1 C 0.5783(14) 0.0228(9) 1.1912(8) 0.063(3) Uani 1 1 d . . .
C3 C 0.8153(14) 0.5606(10) 0.7300(8) 0.069(4) Uani 1 1 d . . .
N1 N 0.7893(14) -0.0845(8) 1.1116(11) 0.077(3) Uani 1 1 d D . .
C4G C 0.6717(12) 0.6986(9) 0.7958(8) 0.057(3) Uani 1 1 d . . .
C3A' C 0.2193(14) -0.0604(10) 1.0759(11) 0.073(4) Uani 1 1 d . . .
C4B C 0.6161(13) 0.6821(9) 0.9064(8) 0.066(3) Uani 1 1 d . . .
H4B1 H 0.5162 0.6598 0.9269 0.079 Uiso 1 1 calc R . .
H4B2 H 0.5985 0.7499 0.9146 0.079 Uiso 1 1 calc R . .
C2G C 0.6039(14) 0.2007(9) 1.1644(9) 0.066(3) Uani 1 1 d . . .
C2 C 0.7900(13) 0.3472(9) 0.8944(9) 0.064(3) Uani 1 1 d . . .
C2B C 0.6884(12) 0.2778(8) 1.0775(8) 0.062(3) Uani 1 1 d . . .
H2B3 H 0.6380 0.3494 1.0757 0.075 Uiso 1 1 calc R . .
H2B4 H 0.7952 0.2650 1.0884 0.075 Uiso 1 1 calc R . .
C4D C 0.5539(13) 0.7819(9) 0.7367(9) 0.074(3) Uani 1 1 d . . .
H4D1 H 0.5379 0.8455 0.7519 0.088 Uiso 1 1 calc R . .
H4D2 H 0.4553 0.7578 0.7597 0.088 Uiso 1 1 calc R . .
O0 O 0.6375(10) 0.0012(7) 0.9937(6) 0.086(3) Uani 1 1 d . . .
C2D C 0.6220(14) 0.2117(9) 1.2577(9) 0.087(4) Uani 1 1 d . . .
H2D1 H 0.5951 0.2869 1.2483 0.104 Uiso 1 1 calc R . .
H2D2 H 0.7317 0.1867 1.2654 0.104 Uiso 1 1 calc R . .
N4' N 0.2151(10) -0.0994(8) 1.2540(9) 0.087(3) Uani 1 1 d . . .
H4' H 0.2851 -0.0612 1.2352 0.104 Uiso 1 1 calc R . .
C3' C 0.1619(14) -0.1131(9) 1.1843(11) 0.078(4) Uani 1 1 d . . .
C3A C 0.8229(12) 0.4580(9) 0.7222(8) 0.064(3) Uani 1 1 d . . .
H3A H 0.9337 0.4226 0.7160 0.077 Uiso 1 1 calc R . .
C4E C 0.5895(17) 0.8128(11) 0.6258(11) 0.113(5) Uani 1 1 d . . .
H4E H 0.6114 0.7471 0.6118 0.135 Uiso 1 1 calc R . .
C3B' C 0.3478(14) -0.1317(10) 1.0322(11) 0.115(5) Uani 1 1 d . . .
H3B1 H 0.4330 -0.1590 1.0694 0.173 Uiso 1 1 calc R . .
H3B2 H 0.3844 -0.0919 0.9641 0.173 Uiso 1 1 calc R . .
H3B3 H 0.3083 -0.1899 1.0349 0.173 Uiso 1 1 calc R . .
C4A C 0.7290(14) 0.6007(11) 0.9751(10) 0.089(4) Uani 1 1 d . . .
H4A1 H 0.7331 0.5302 0.9766 0.106 Uiso 1 1 calc R . .
H4A2 H 0.8335 0.6161 0.9493 0.106 Uiso 1 1 calc R . .
C4T C 0.9070(15) -0.0177(11) 0.8505(13) 0.092(4) Uani 1 1 d . . .
C4G' C 0.1593(16) -0.1462(12) 1.3595(12) 0.103(5) Uani 1 1 d . . .
H4G' H 0.0552 -0.1615 1.3698 0.123 Uiso 1 1 calc R . .
C0 C 0.767(2) -0.0416(12) 1.0176(14) 0.088(4) Uani 1 1 d . . .
C1B' C 0.1711(14) 0.6625(9) 0.7695(9) 0.090(4) Uani 1 1 d . . .
H1B1 H 0.0709 0.6509 0.8093 0.136 Uiso 1 1 calc R . .
H1B2 H 0.1594 0.6979 0.7006 0.136 Uiso 1 1 calc R . .
H1B3 H 0.2114 0.7059 0.7898 0.136 Uiso 1 1 calc R . .
C1A C 0.6620(17) -0.0855(11) 1.1905(11) 0.080(4) Uani 1 1 d . . .
O5' O -0.0340(12) 0.1924(12) 1.3903(9) 0.133(4) Uani 1 1 d . . .
O5 O 0.6908(12) 0.5057(10) 1.1432(8) 0.127(4) Uani 1 1 d . . .
C2E C 0.5266(17) 0.1542(15) 1.3518(11) 0.127(6) Uani 1 1 d . . .
H2E H 0.5456 0.0791 1.3595 0.153 Uiso 1 1 calc R . .
O4 O 0.6526(15) 0.6764(11) 1.0974(10) 0.159(5) Uani 1 1 d . . .
C3B C 0.7665(15) 0.4771(11) 0.6272(8) 0.105(5) Uani 1 1 d . . .
H3B4 H 0.6622 0.5198 0.6268 0.157 Uiso 1 1 calc R . .
H3B5 H 0.7660 0.4101 0.6241 0.157 Uiso 1 1 calc R . .
H3B6 H 0.8356 0.5136 0.5706 0.157 Uiso 1 1 calc R . .
C4' C 0.005(2) 0.0921(18) 1.4429(19) 0.131(7) Uani 1 1 d . . .
C2T' C 0.4912(15) 0.2603(11) 0.6357(10) 0.110(5) Uani 1 1 d . . .
H2T1 H 0.5511 0.2774 0.6701 0.165 Uiso 1 1 calc R . .
H2T2 H 0.4897 0.3123 0.5696 0.165 Uiso 1 1 calc R . .
H2T3 H 0.5384 0.1910 0.6322 0.165 Uiso 1 1 calc R . .
C2F2 C 0.3493(15) 0.2031(15) 1.3516(11) 0.148(7) Uani 1 1 d . . .
H2F1 H 0.3337 0.2794 1.3267 0.222 Uiso 1 1 calc R . .
H2F2 H 0.2933 0.1789 1.4183 0.222 Uiso 1 1 calc R . .
H2F3 H 0.3109 0.1813 1.3098 0.222 Uiso 1 1 calc R . .
C1B C 0.7094(16) -0.1547(11) 1.2894(10) 0.108(4) Uani 1 1 d . . .
H1B4 H 0.7964 -0.1335 1.2973 0.161 Uiso 1 1 calc R . .
H1B5 H 0.7395 -0.2276 1.2935 0.161 Uiso 1 1 calc R . .
H1B6 H 0.6227 -0.1476 1.3411 0.161 Uiso 1 1 calc R . .
C3T' C 0.2188(16) 0.2486(11) 0.6336(10) 0.122(6) Uani 1 1 d . . .
H3T1 H 0.2222 0.3032 0.5686 0.184 Uiso 1 1 calc R . .
H3T2 H 0.1134 0.2554 0.6691 0.184 Uiso 1 1 calc R . .
H3T3 H 0.2523 0.1799 0.6273 0.184 Uiso 1 1 calc R . .
C2T C 1.0817(16) -0.0523(12) 0.8146(11) 0.134(6) Uani 1 1 d . . .
H2T4 H 1.1166 -0.1261 0.8523 0.200 Uiso 1 1 calc R . .
H2T5 H 1.1404 -0.0102 0.8237 0.200 Uiso 1 1 calc R . .
H2T6 H 1.0977 -0.0423 0.7453 0.200 Uiso 1 1 calc R . .
C2F' C 0.300(2) 0.5272(14) 1.1472(14) 0.171(8) Uani 1 1 d . . .
H2F4 H 0.2820 0.4893 1.2177 0.256 Uiso 1 1 calc R . .
H2F5 H 0.3349 0.5910 1.1340 0.256 Uiso 1 1 calc R . .
H2F6 H 0.3791 0.4830 1.1158 0.256 Uiso 1 1 calc R . .
C4B' C 0.1518(19) -0.0717(14) 1.4101(11) 0.118(5) Uani 1 1 d . . .
H4B3 H 0.1194 -0.1051 1.4811 0.141 Uiso 1 1 calc R . .
H4B4 H 0.2555 -0.0575 1.3998 0.141 Uiso 1 1 calc R . .
C4 C 0.6814(18) 0.6020(17) 1.0762(13) 0.105(5) Uani 1 1 d . . .
C4F2 C 0.7340(17) 0.8606(13) 0.5804(9) 0.139(6) Uani 1 1 d . . .
H4F1 H 0.7358 0.9069 0.6131 0.209 Uiso 1 1 calc R . .
H4F2 H 0.7323 0.9006 0.5108 0.209 Uiso 1 1 calc R . .
H4F3 H 0.8260 0.8047 0.5886 0.209 Uiso 1 1 calc R . .
C2F1 C 0.5753(19) 0.1621(16) 1.4398(11) 0.165(8) Uani 1 1 d . . .
H2F7 H 0.5647 0.2356 1.4298 0.248 Uiso 1 1 calc R . .
H2F8 H 0.6826 0.1261 1.4443 0.248 Uiso 1 1 calc R . .
H2F9 H 0.5092 0.1293 1.5003 0.248 Uiso 1 1 calc R . .
C4F1 C 0.4495(19) 0.8836(14) 0.5787(11) 0.155(7) Uani 1 1 d . . .
H4F4 H 0.3702 0.8431 0.5943 0.232 Uiso 1 1 calc R . .
H4F5 H 0.4800 0.9123 0.5077 0.232 Uiso 1 1 calc R . .
H4F6 H 0.4085 0.9408 0.6037 0.232 Uiso 1 1 calc R . .
C3T C 0.8129(19) -0.0822(14) 0.8294(12) 0.161(8) Uani 1 1 d . . .
H3T4 H 0.7025 -0.0550 0.8437 0.241 Uiso 1 1 calc R . .
H3T5 H 0.8374 -0.1559 0.8708 0.241 Uiso 1 1 calc R . .
H3T6 H 0.8408 -0.0755 0.7607 0.241 Uiso 1 1 calc R . .
C4A' C 0.0442(18) 0.0266(14) 1.3730(11) 0.113(5) Uani 1 1 d . . .
H4A3 H -0.0518 0.0121 1.3678 0.136 Uiso 1 1 calc R . .
H4A4 H 0.0895 0.0684 1.3069 0.136 Uiso 1 1 calc R . .
C1T C 0.8536(17) 0.1006(11) 0.8046(10) 0.118(5) Uani 1 1 d . . .
H1T1 H 0.8735 0.1345 0.8438 0.176 Uiso 1 1 calc R . .
H1T2 H 0.7432 0.1172 0.8025 0.176 Uiso 1 1 calc R . .
H1T3 H 0.9100 0.1258 0.7382 0.176 Uiso 1 1 calc R . .
C1T' C 0.3216(17) 0.1750(11) 0.7942(11) 0.114(5) Uani 1 1 d . . .
H1T4 H 0.2156 0.1810 0.8289 0.171 Uiso 1 1 calc R . .
H1T5 H 0.3877 0.1842 0.8303 0.171 Uiso 1 1 calc R . .
H1T6 H 0.3577 0.1059 0.7887 0.171 Uiso 1 1 calc R . .
O4' O 0.017(2) 0.0529(15) 1.5278(11) 0.213(8) Uani 1 1 d . . .
C5 C 0.652(3) 0.507(2) 1.2478(11) 0.280(16) Uani 1 1 d . . .
H5A H 0.6643 0.5737 1.2463 0.420 Uiso 1 1 calc R . .
H5B H 0.7213 0.4497 1.2886 0.420 Uiso 1 1 calc R . .
H5C H 0.5454 0.4991 1.2750 0.420 Uiso 1 1 calc R . .
C4F' C 0.134(3) -0.3850(14) 1.4384(12) 0.184(9) Uani 1 1 d . . .
H4F7 H 0.0690 -0.3412 1.3886 0.276 Uiso 1 1 calc R . .
H4F8 H 0.0777 -0.3853 1.5026 0.276 Uiso 1 1 calc R . .
H4F9 H 0.1631 -0.4564 1.4384 0.276 Uiso 1 1 calc R . .
C4E' C 0.279(3) -0.3418(19) 1.4159(19) 0.182(9) Uani 1 1 d . . .
H4E' H 0.3120 -0.3350 1.3459 0.218 Uiso 1 1 calc R . .
C5' C -0.074(2) 0.2628(16) 1.4502(15) 0.186(8) Uani 1 1 d . . .
H5'1 H 0.0148 0.2923 1.4417 0.279 Uiso 1 1 calc R . .
H5'2 H -0.1018 0.2218 1.5193 0.279 Uiso 1 1 calc R . .
H5'3 H -0.1613 0.3194 1.4281 0.279 Uiso 1 1 calc R . .
C4D' C 0.272(2) -0.2471(16) 1.4075(18) 0.181(9) Uani 1 1 d . . .
H4D3 H 0.3755 -0.2330 1.3744 0.218 Uiso 1 1 calc R . .
H4D4 H 0.2631 -0.2503 1.4750 0.218 Uiso 1 1 calc R . .
C2F" C 0.040(3) 0.609(2) 1.172(2) 0.285(17) Uani 1 1 d . . .
H2FX H 0.0518 0.6808 1.1510 0.427 Uiso 1 1 calc R . .
H2FY H 0.0560 0.5717 1.2404 0.427 Uiso 1 1 calc R . .
H2FZ H -0.0639 0.6080 1.1670 0.427 Uiso 1 1 calc R . .
C4F" C 0.418(3) -0.4268(14) 1.4606(14) 0.204(10) Uani 1 1 d . . .
H4FX H 0.3956 -0.4491 1.5319 0.307 Uiso 1 1 calc R . .
H4FY H 0.5108 -0.3972 1.4365 0.307 Uiso 1 1 calc R . .
H4FZ H 0.4342 -0.4870 1.4411 0.307 Uiso 1 1 calc R . .
H2D' H 0.115(9) 0.407(7) 1.196(7) 0.05(3) Uiso 1 1 d . . .
H2G H 0.476(11) 0.226(6) 1.161(5) 0.05(2) Uiso 1 1 d . . .
H1A' H 0.405(10) 0.557(6) 0.745(5) 0.04(2) Uiso 1 1 d . . .
H4G H 0.780(8) 0.728(5) 0.779(4) 0.027(19) Uiso 1 1 d . . .
H3A' H 0.134(15) -0.053(10) 1.046(9) 0.13(5) Uiso 1 1 d . . .
H1A H 0.604(11) -0.113(8) 1.175(7) 0.07(4) Uiso 1 1 d . . .
H2D" H -0.027(10) 0.489(6) 1.095(5) 0.05(2) Uiso 1 1 d . . .
H1' H 0.139(4) 0.513(4) 0.726(4) 0.003(18) Uiso 1 1 d D . .
H2G' H 0.301(10) 0.371(6) 1.067(6) 0.04(3) Uiso 1 1 d . . .
H2E' H 0.135(8) 0.624(4) 1.048(3) 0.01(2) Uiso 1 1 d D . .
H1 H 0.881(6) -0.119(6) 1.127(7) 0.06(4) Uiso 1 1 d D . .


_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
O1' C1' 1.228(10) . ?
N2 C1 1.344(12) . ?
N2 C2G 1.420(13) . ?
N2 H2 0.8600 . ?
N2' C1' 1.348(11) . ?
N2' C2G' 1.472(12) . ?
N2' H2' 0.8600 . ?
O2' C2' 1.237(11) . ?
O' C0' 1.356(11) . ?
O' C4T' 1.447(14) . ?
N3' C2' 1.331(12) . ?
N3' C3A' 1.465(12) . ?
N3' H3' 0.8600 . ?
O2 C2 1.213(12) . ?
N3 C2 1.328(12) . ?
N3 C3A 1.422(12) . ?
N3 H3 0.8600 . ?
C2D' C2G' 1.492(14) . ?
C2D' C2E' 1.516(16) . ?
C2D' H2D' 1.02(8) . ?
C2D' H2D" 1.23(8) . ?
O1 C1 1.240(11) . ?
O3 C3 1.256(10) . ?
C1' C1A' 1.497(12) . ?
O0' C0' 1.195(13) . ?
N1' C0' 1.327(14) . ?
N1' C1A' 1.423(11) . ?
N1' H1' 0.87(2) . ?
C2B' C2A' 1.494(12) . ?
C2B' C2G' 1.511(12) . ?
C2B' H2B1 0.9700 . ?
C2B' H2B2 0.9700 . ?
C2' C2A' 1.493(12) . ?
O C0 1.323(15) . ?
O C4T 1.484(15) . ?
C2G' H2G' 0.93(8) . ?
O3' C3' 1.240(12) . ?
C1A' C1B' 1.491(14) . ?
C1A' H1A' 1.11(8) . ?
C2E' C2F" 1.49(2) . ?
C2E' C2F' 1.430(19) . ?
C2E' H2E' 1.04(2) . ?
C4T' C2T' 1.492(15) . ?
C4T' C1T' 1.522(16) . ?
C4T' C3T' 1.525(14) . ?
C2A' H2A1 0.9700 . ?
C2A' H2A2 0.9700 . ?
N4 C3 1.318(13) . ?
N4 C4G 1.432(12) . ?
N4 H4 0.8600 . ?
C2A C2B 1.490(12) . ?
C2A C2 1.520(13) . ?
C2A H2A3 0.9700 . ?
C2A H2A4 0.9700 . ?
C1 C1A 1.494(16) . ?
C3 C3A 1.470(14) . ?
N1 C0 1.324(17) . ?
N1 C1A 1.414(16) . ?
N1 H1 0.86(2) . ?
C4G C4D 1.486(14) . ?
C4G C4B 1.532(13) . ?
C4G H4G 1.10(6) . ?
C3A' C3B' 1.498(15) . ?
C3A' C3' 1.497(16) . ?
C3A' H3A' 0.94(13) . ?
C4B C4A 1.521(15) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C2G C2D 1.510(14) . ?
C2G C2B 1.499(13) . ?
C2G H2G 1.11(9) . ?
C2B H2B3 0.9700 . ?
C2B H2B4 0.9700 . ?
C4D C4E 1.498(16) . ?
C4D H4D1 0.9700 . ?
C4D H4D2 0.9700 . ?
O0 C0 1.219(16) . ?
C2D C2E 1.487(16) . ?
C2D H2D1 0.9700 . ?
C2D H2D2 0.9700 . ?
N4' C3' 1.344(14) . ?
N4' C4G' 1.448(15) . ?
N4' H4' 0.8600 . ?
C3A C3B 1.520(13) . ?
C3A H3A 0.9800 . ?
C4E C4F2 1.509(16) . ?
C4E C4F1 1.499(18) . ?
C4E H4E 0.9800 . ?
C3B' H3B1 0.9600 . ?
C3B' H3B2 0.9600 . ?
C3B' H3B3 0.9600 . ?
C4A C4 1.459(19) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C4T C1T 1.500(17) . ?
C4T C2T 1.531(17) . ?
C4T C3T 1.559(15) . ?
C4G' C4B' 1.493(19) . ?
C4G' C4D' 1.51(2) . ?
C4G' H4G' 0.9800 . ?
C1B' H1B1 0.9600 . ?
C1B' H1B2 0.9600 . ?
C1B' H1B3 0.9600 . ?
C1A C1B 1.490(16) . ?
C1A H1A 0.85(9) . ?
O5' C4' 1.298(19) . ?
O5' C5' 1.498(18) . ?
O5 C4 1.309(17) . ?
O5 C5 1.513(15) . ?
C2E C2F2 1.549(18) . ?
C2E C2F1 1.534(16) . ?
C2E H2E 0.9800 . ?
O4 C4 1.151(19) . ?
C3B H3B4 0.9600 . ?
C3B H3B5 0.9600 . ?
C3B H3B6 0.9600 . ?
C4' O4' 1.18(2) . ?
C4' C4A' 1.56(2) . ?
C2T' H2T1 0.9600 . ?
C2T' H2T2 0.9600 . ?
C2T' H2T3 0.9600 . ?
C2F2 H2F1 0.9600 . ?
C2F2 H2F2 0.9600 . ?
C2F2 H2F3 0.9600 . ?
C1B H1B4 0.9600 . ?
C1B H1B5 0.9600 . ?
C1B H1B6 0.9600 . ?
C3T' H3T1 0.9600 . ?
C3T' H3T2 0.9600 . ?
C3T' H3T3 0.9600 . ?
C2T H2T4 0.9600 . ?
C2T H2T5 0.9600 . ?
C2T H2T6 0.9600 . ?
C2F' H2F4 0.9600 . ?
C2F' H2F5 0.9600 . ?
C2F' H2F6 0.9600 . ?
C4B' C4A' 1.431(18) . ?
C4B' H4B3 0.9700 . ?
C4B' H4B4 0.9700 . ?
C4F2 H4F1 0.9600 . ?
C4F2 H4F2 0.9600 . ?
C4F2 H4F3 0.9600 . ?
C2F1 H2F7 0.9600 . ?
C2F1 H2F8 0.9600 . ?
C2F1 H2F9 0.9600 . ?
C4F1 H4F4 0.9600 . ?
C4F1 H4F5 0.9600 . ?
C4F1 H4F6 0.9600 . ?
C3T H3T4 0.9600 . ?
C3T H3T5 0.9600 . ?
C3T H3T6 0.9600 . ?
C4A' H4A3 0.9700 . ?
C4A' H4A4 0.9700 . ?
C1T H1T1 0.9600 . ?
C1T H1T2 0.9600 . ?
C1T H1T3 0.9600 . ?
C1T' H1T4 0.9600 . ?
C1T' H1T5 0.9600 . ?
C1T' H1T6 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4F' C4E' 1.49(2) . ?
C4F' H4F7 0.9600 . ?
C4F' H4F8 0.9600 . ?
C4F' H4F9 0.9600 . ?
C4E' C4D' 1.27(2) . ?
C4E' C4F" 1.54(2) . ?
C4E' H4E' 0.9800 . ?
C5' H5'1 0.9600 . ?
C5' H5'2 0.9600 . ?
C5' H5'3 0.9600 . ?
C4D' H4D3 0.9700 . ?
C4D' H4D4 0.9700 . ?
C2F" H2FX 0.9600 . ?
C2F" H2FY 0.9600 . ?
C2F" H2FZ 0.9600 . ?
C4F" H4FX 0.9600 . ?
C4F" H4FY 0.9600 . ?
C4F" H4FZ 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
C1 N2 C2G 123.1(9) . . ?
C1 N2 H2 118.5 . . ?
C2G N2 H2 118.5 . . ?
C1' N2' C2G' 125.0(8) . . ?
C1' N2' H2' 117.5 . . ?
C2G' N2' H2' 117.5 . . ?
C0' O' C4T' 120.7(10) . . ?
C2' N3' C3A' 119.4(8) . . ?
C2' N3' H3' 120.3 . . ?
C3A' N3' H3' 120.3 . . ?
C2 N3 C3A 120.8(8) . . ?
C2 N3 H3 119.6 . . ?
C3A N3 H3 119.6 . . ?
C2G' C2D' C2E' 115.0(10) . . ?
C2G' C2D' H2D' 106(5) . . ?
C2E' C2D' H2D' 104(5) . . ?
C2G' C2D' H2D" 103(3) . . ?
C2E' C2D' H2D" 106(3) . . ?
H2D' C2D' H2D" 124(6) . . ?
O1' C1' N2' 121.8(9) . . ?
O1' C1' C1A' 121.1(9) . . ?
N2' C1' C1A' 116.9(9) . . ?
C0' N1' C1A' 117.9(10) . . ?
C0' N1' H1' 116(4) . . ?
C1A' N1' H1' 127(4) . . ?
C2A' C2B' C2G' 115.1(8) . . ?
C2A' C2B' H2B1 108.5 . . ?
C2G' C2B' H2B1 108.5 . . ?
C2A' C2B' H2B2 108.5 . . ?
C2G' C2B' H2B2 108.5 . . ?
H2B1 C2B' H2B2 107.5 . . ?
O2' C2' N3' 120.9(9) . . ?
O2' C2' C2A' 123.9(10) . . ?
N3' C2' C2A' 115.2(9) . . ?
C0 O C4T 118.8(12) . . ?
C2D' C2G' N2' 113.8(10) . . ?
C2D' C2G' C2B' 111.0(9) . . ?
N2' C2G' C2B' 109.0(8) . . ?
C2D' C2G' H2G' 114(5) . . ?
N2' C2G' H2G' 105(5) . . ?
C2B' C2G' H2G' 103(5) . . ?
N1' C1A' C1' 112.9(9) . . ?
N1' C1A' C1B' 109.3(9) . . ?
C1' C1A' C1B' 110.8(9) . . ?
N1' C1A' H1A' 104(4) . . ?
C1' C1A' H1A' 101(4) . . ?
C1B' C1A' H1A' 119(4) . . ?
C2F" C2E' C2F' 104.3(15) . . ?
C2F" C2E' C2D' 106.0(13) . . ?
C2F' C2E' C2D' 111.4(15) . . ?
C2F" C2E' H2E' 88(4) . . ?
C2F' C2E' H2E' 120(4) . . ?
C2D' C2E' H2E' 121(4) . . ?
O' C4T' C2T' 111.7(10) . . ?
O' C4T' C1T' 108.0(10) . . ?
C2T' C4T' C1T' 111.9(12) . . ?
O' C4T' C3T' 102.1(10) . . ?
C2T' C4T' C3T' 112.8(10) . . ?
C1T' C4T' C3T' 109.9(10) . . ?
C2' C2A' C2B' 111.5(8) . . ?
C2' C2A' H2A1 109.3 . . ?
C2B' C2A' H2A1 109.3 . . ?
C2' C2A' H2A2 109.3 . . ?
C2B' C2A' H2A2 109.3 . . ?
H2A1 C2A' H2A2 108.0 . . ?
O0' C0' N1' 125.2(10) . . ?
O0' C0' O' 125.4(12) . . ?
N1' C0' O' 109.4(12) . . ?
C3 N4 C4G 122.9(9) . . ?
C3 N4 H4 118.5 . . ?
C4G N4 H4 118.5 . . ?
C2B C2A C2 112.9(8) . . ?
C2B C2A H2A3 109.0 . . ?
C2 C2A H2A3 109.0 . . ?
C2B C2A H2A4 109.0 . . ?
C2 C2A H2A4 109.0 . . ?
H2A3 C2A H2A4 107.8 . . ?
O1 C1 N2 121.6(10) . . ?
O1 C1 C1A 121.4(10) . . ?
N2 C1 C1A 116.9(11) . . ?
O3 C3 N4 122.5(11) . . ?
O3 C3 C3A 119.0(12) . . ?
N4 C3 C3A 118.5(9) . . ?
C0 N1 C1A 121.3(13) . . ?
C0 N1 H1 121(7) . . ?
C1A N1 H1 118(7) . . ?
N4 C4G C4D 110.8(9) . . ?
N4 C4G C4B 108.3(9) . . ?
C4D C4G C4B 109.4(10) . . ?
N4 C4G H4G 116(4) . . ?
C4D C4G H4G 109(3) . . ?
C4B C4G H4G 103(3) . . ?
N3' C3A' C3B' 108.3(9) . . ?
N3' C3A' C3' 113.1(10) . . ?
C3B' C3A' C3' 113.6(12) . . ?
N3' C3A' H3A' 117(8) . . ?
C3B' C3A' H3A' 102(8) . . ?
C3' C3A' H3A' 102(8) . . ?
C4G C4B C4A 114.7(10) . . ?
C4G C4B H4B1 108.6 . . ?
C4A C4B H4B1 108.6 . . ?
C4G C4B H4B2 108.6 . . ?
C4A C4B H4B2 108.6 . . ?
H4B1 C4B H4B2 107.6 . . ?
N2 C2G C2D 111.1(10) . . ?
N2 C2G C2B 110.3(9) . . ?
C2D C2G C2B 107.5(8) . . ?
N2 C2G H2G 113(4) . . ?
C2D C2G H2G 105(4) . . ?
C2B C2G H2G 109(4) . . ?
O2 C2 N3 120.9(10) . . ?
O2 C2 C2A 123.5(12) . . ?
N3 C2 C2A 115.6(9) . . ?
C2A C2B C2G 115.3(8) . . ?
C2A C2B H2B3 108.5 . . ?
C2G C2B H2B3 108.5 . . ?
C2A C2B H2B4 108.5 . . ?
C2G C2B H2B4 108.5 . . ?
H2B3 C2B H2B4 107.5 . . ?
C4G C4D C4E 117.7(10) . . ?
C4G C4D H4D1 107.9 . . ?
C4E C4D H4D1 107.9 . . ?
C4G C4D H4D2 107.9 . . ?
C4E C4D H4D2 107.9 . . ?
H4D1 C4D H4D2 107.2 . . ?
C2G C2D C2E 116.3(9) . . ?
C2G C2D H2D1 108.2 . . ?
C2E C2D H2D1 108.2 . . ?
C2G C2D H2D2 108.2 . . ?
C2E C2D H2D2 108.2 . . ?
H2D1 C2D H2D2 107.4 . . ?
C3' N4' C4G' 122.6(11) . . ?
C3' N4' H4' 118.7 . . ?
C4G' N4' H4' 118.7 . . ?
O3' C3' N4' 121.7(12) . . ?
O3' C3' C3A' 117.5(12) . . ?
N4' C3' C3A' 120.8(11) . . ?
N3 C3A C3 114.2(9) . . ?
N3 C3A C3B 111.3(9) . . ?
C3 C3A C3B 109.7(10) . . ?
N3 C3A H3A 107.1 . . ?
C3 C3A H3A 107.1 . . ?
C3B C3A H3A 107.1 . . ?
C4F2 C4E C4F1 112.1(12) . . ?
C4F2 C4E C4D 112.6(10) . . ?
C4F1 C4E C4D 111.1(14) . . ?
C4F2 C4E H4E 106.9 . . ?
C4F1 C4E H4E 106.9 . . ?
C4D C4E H4E 106.9 . . ?
C3A' C3B' H3B1 109.5 . . ?
C3A' C3B' H3B2 109.5 . . ?
H3B1 C3B' H3B2 109.5 . . ?
C3A' C3B' H3B3 109.5 . . ?
H3B1 C3B' H3B3 109.5 . . ?
H3B2 C3B' H3B3 109.5 . . ?
C4 C4A C4B 111.6(11) . . ?
C4 C4A H4A1 109.3 . . ?
C4B C4A H4A1 109.3 . . ?
C4 C4A H4A2 109.3 . . ?
C4B C4A H4A2 109.3 . . ?
H4A1 C4A H4A2 108.0 . . ?
O C4T C1T 113.6(11) . . ?
O C4T C2T 101.2(12) . . ?
C1T C4T C2T 111.1(12) . . ?
O C4T C3T 108.3(11) . . ?
C1T C4T C3T 113.4(14) . . ?
C2T C4T C3T 108.7(11) . . ?
C4B' C4G' N4' 109.8(12) . . ?
C4B' C4G' C4D' 106.1(15) . . ?
N4' C4G' C4D' 111.0(16) . . ?
C4B' C4G' H4G' 110.0 . . ?
N4' C4G' H4G' 110.0 . . ?
C4D' C4G' H4G' 110.0 . . ?
O0 C0 O 128.5(17) . . ?
O0 C0 N1 122.6(16) . . ?
O C0 N1 108.9(16) . . ?
C1A' C1B' H1B1 109.5 . . ?
C1A' C1B' H1B2 109.5 . . ?
H1B1 C1B' H1B2 109.5 . . ?
C1A' C1B' H1B3 109.5 . . ?
H1B1 C1B' H1B3 109.5 . . ?
H1B2 C1B' H1B3 109.5 . . ?
N1 C1A C1B 112.2(12) . . ?
N1 C1A C1 113.9(11) . . ?
C1B C1A C1 110.3(12) . . ?
N1 C1A H1A 99(7) . . ?
C1B C1A H1A 111(7) . . ?
C1 C1A H1A 110(7) . . ?
C4' O5' C5' 113.1(17) . . ?
C4 O5 C5 111.7(16) . . ?
C2D C2E C2F2 111.1(14) . . ?
C2D C2E C2F1 109.1(12) . . ?
C2F2 C2E C2F1 108.8(13) . . ?
C2D C2E H2E 109.3 . . ?
C2F2 C2E H2E 109.3 . . ?
C2F1 C2E H2E 109.3 . . ?
C3A C3B H3B4 109.5 . . ?
C3A C3B H3B5 109.5 . . ?
H3B4 C3B H3B5 109.5 . . ?
C3A C3B H3B6 109.5 . . ?
H3B4 C3B H3B6 109.5 . . ?
H3B5 C3B H3B6 109.5 . . ?
O4' C4' O5' 128(2) . . ?
O4' C4' C4A' 123(2) . . ?
O5' C4' C4A' 109(2) . . ?
C4T' C2T' H2T1 109.5 . . ?
C4T' C2T' H2T2 109.5 . . ?
H2T1 C2T' H2T2 109.5 . . ?
C4T' C2T' H2T3 109.5 . . ?
H2T1 C2T' H2T3 109.5 . . ?
H2T2 C2T' H2T3 109.5 . . ?
C2E C2F2 H2F1 109.5 . . ?
C2E C2F2 H2F2 109.5 . . ?
H2F1 C2F2 H2F2 109.5 . . ?
C2E C2F2 H2F3 109.5 . . ?
H2F1 C2F2 H2F3 109.5 . . ?
H2F2 C2F2 H2F3 109.5 . . ?
C1A C1B H1B4 109.5 . . ?
C1A C1B H1B5 109.5 . . ?
H1B4 C1B H1B5 109.5 . . ?
C1A C1B H1B6 109.5 . . ?
H1B4 C1B H1B6 109.5 . . ?
H1B5 C1B H1B6 109.5 . . ?
C4T' C3T' H3T1 109.5 . . ?
C4T' C3T' H3T2 109.5 . . ?
H3T1 C3T' H3T2 109.5 . . ?
C4T' C3T' H3T3 109.5 . . ?
H3T1 C3T' H3T3 109.5 . . ?
H3T2 C3T' H3T3 109.5 . . ?
C4T C2T H2T4 109.5 . . ?
C4T C2T H2T5 109.5 . . ?
H2T4 C2T H2T5 109.5 . . ?
C4T C2T H2T6 109.5 . . ?
H2T4 C2T H2T6 109.5 . . ?
H2T5 C2T H2T6 109.5 . . ?
C2E' C2F' H2F4 109.5 . . ?
C2E' C2F' H2F5 109.5 . . ?
H2F4 C2F' H2F5 109.5 . . ?
C2E' C2F' H2F6 109.5 . . ?
H2F4 C2F' H2F6 109.5 . . ?
H2F5 C2F' H2F6 109.5 . . ?
C4A' C4B' C4G' 111.6(12) . . ?
C4A' C4B' H4B3 109.3 . . ?
C4G' C4B' H4B3 109.3 . . ?
C4A' C4B' H4B4 109.3 . . ?
C4G' C4B' H4B4 109.3 . . ?
H4B3 C4B' H4B4 108.0 . . ?
O4 C4 O5 122.1(19) . . ?
O4 C4 C4A 125.6(18) . . ?
O5 C4 C4A 111.9(17) . . ?
C4E C4F2 H4F1 109.5 . . ?
C4E C4F2 H4F2 109.5 . . ?
H4F1 C4F2 H4F2 109.5 . . ?
C4E C4F2 H4F3 109.5 . . ?
H4F1 C4F2 H4F3 109.5 . . ?
H4F2 C4F2 H4F3 109.5 . . ?
C2E C2F1 H2F7 109.5 . . ?
C2E C2F1 H2F8 109.5 . . ?
H2F7 C2F1 H2F8 109.5 . . ?
C2E C2F1 H2F9 109.5 . . ?
H2F7 C2F1 H2F9 109.5 . . ?
H2F8 C2F1 H2F9 109.5 . . ?
C4E C4F1 H4F4 109.5 . . ?
C4E C4F1 H4F5 109.5 . . ?
H4F4 C4F1 H4F5 109.5 . . ?
C4E C4F1 H4F6 109.5 . . ?
H4F4 C4F1 H4F6 109.5 . . ?
H4F5 C4F1 H4F6 109.5 . . ?
C4T C3T H3T4 109.5 . . ?
C4T C3T H3T5 109.5 . . ?
H3T4 C3T H3T5 109.5 . . ?
C4T C3T H3T6 109.5 . . ?
H3T4 C3T H3T6 109.5 . . ?
H3T5 C3T H3T6 109.5 . . ?
C4B' C4A' C4' 111.2(16) . . ?
C4B' C4A' H4A3 109.4 . . ?
C4' C4A' H4A3 109.4 . . ?
C4B' C4A' H4A4 109.4 . . ?
C4' C4A' H4A4 109.4 . . ?
H4A3 C4A' H4A4 108.0 . . ?
C4T C1T H1T1 109.5 . . ?
C4T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C4T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C4T' C1T' H1T4 109.5 . . ?
C4T' C1T' H1T5 109.5 . . ?
H1T4 C1T' H1T5 109.5 . . ?
C4T' C1T' H1T6 109.5 . . ?
H1T4 C1T' H1T6 109.5 . . ?
H1T5 C1T' H1T6 109.5 . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4E' C4F' H4F7 109.5 . . ?
C4E' C4F' H4F8 109.5 . . ?
H4F7 C4F' H4F8 109.5 . . ?
C4E' C4F' H4F9 109.5 . . ?
H4F7 C4F' H4F9 109.5 . . ?
H4F8 C4F' H4F9 109.5 . . ?
C4D' C4E' C4F" 117(2) . . ?
C4D' C4E' C4F' 122(2) . . ?
C4F" C4E' C4F' 113.1(19) . . ?
C4D' C4E' H4E' 99.6 . . ?
C4F" C4E' H4E' 99.6 . . ?
C4F' C4E' H4E' 99.6 . . ?
O5' C5' H5'1 109.5 . . ?
O5' C5' H5'2 109.5 . . ?
H5'1 C5' H5'2 109.5 . . ?
O5' C5' H5'3 109.5 . . ?
H5'1 C5' H5'3 109.5 . . ?
H5'2 C5' H5'3 109.5 . . ?
C4E' C4D' C4G' 129.2(19) . . ?
C4E' C4D' H4D3 105.0 . . ?
C4G' C4D' H4D3 105.0 . . ?
C4E' C4D' H4D4 105.0 . . ?
C4G' C4D' H4D4 105.0 . . ?
H4D3 C4D' H4D4 105.8 . . ?
C2E' C2F" H2FX 109.5 . . ?
C2E' C2F" H2FY 109.5 . . ?
H2FX C2F" H2FY 109.5 . . ?
C2E' C2F" H2FZ 109.5 . . ?
H2FX C2F" H2FZ 109.5 . . ?
H2FY C2F" H2FZ 109.5 . . ?
C4E' C4F" H4FX 109.5 . . ?
C4E' C4F" H4FY 109.5 . . ?
H4FX C4F" H4FY 109.5 . . ?
C4E' C4F" H4FZ 109.5 . . ?
H4FX C4F" H4FZ 109.5 . . ?
H4FY C4F" H4FZ 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2G' N2' C1' O1' -4.0(15) . . . . ?
C2G' N2' C1' C1A' -179.3(9) . . . . ?
C3A' N3' C2' O2' 2.6(16) . . . . ?
C3A' N3' C2' C2A' -175.5(10) . . . . ?
C2E' C2D' C2G' N2' -63.7(15) . . . . ?
C2E' C2D' C2G' C2B' 172.9(12) . . . . ?
C1' N2' C2G' C2D' 98.4(11) . . . . ?
C1' N2' C2G' C2B' -137.1(9) . . . . ?
C2A' C2B' C2G' C2D' -178.6(11) . . . . ?
C2A' C2B' C2G' N2' 55.3(13) . . . . ?
C0' N1' C1A' C1' -61.6(12) . . . . ?
C0' N1' C1A' C1B' 174.6(10) . . . . ?
O1' C1' C1A' N1' 140.8(9) . . . . ?
N2' C1' C1A' N1' -43.9(13) . . . . ?
O1' C1' C1A' C1B' -96.3(11) . . . . ?
N2' C1' C1A' C1B' 79.0(10) . . . . ?
C2G' C2D' C2E' C2F" 175.5(17) . . . . ?
C2G' C2D' C2E' C2F' -71.7(19) . . . . ?
C0' O' C4T' C2T' -57.4(14) . . . . ?
C0' O' C4T' C1T' 66.0(12) . . . . ?
C0' O' C4T' C3T' -178.1(9) . . . . ?
O2' C2' C2A' C2B' 30.2(14) . . . . ?
N3' C2' C2A' C2B' -151.8(10) . . . . ?
C2G' C2B' C2A' C2' -177.6(9) . . . . ?
C1A' N1' C0' O0' 6.7(16) . . . . ?
C1A' N1' C0' O' -173.9(8) . . . . ?
C4T' O' C0' O0' 0.2(16) . . . . ?
C4T' O' C0' N1' -179.3(10) . . . . ?
C2G N2 C1 O1 -3.4(16) . . . . ?
C2G N2 C1 C1A -179.3(11) . . . . ?
C4G N4 C3 O3 -0.3(16) . . . . ?
C4G N4 C3 C3A -179.8(9) . . . . ?
C3 N4 C4G C4D 106.2(11) . . . . ?
C3 N4 C4G C4B -133.8(10) . . . . ?
C2' N3' C3A' C3B' 165.7(11) . . . . ?
C2' N3' C3A' C3' -67.5(14) . . . . ?
N4 C4G C4B C4A 60.9(11) . . . . ?
C4D C4G C4B C4A -178.3(9) . . . . ?
C1 N2 C2G C2D 99.5(11) . . . . ?
C1 N2 C2G C2B -141.4(9) . . . . ?
C3A N3 C2 O2 -0.4(17) . . . . ?
C3A N3 C2 C2A -179.6(9) . . . . ?
C2B C2A C2 O2 33.1(16) . . . . ?
C2B C2A C2 N3 -147.7(10) . . . . ?
C2 C2A C2B C2G -176.1(10) . . . . ?
N2 C2G C2B C2A 54.3(12) . . . . ?
C2D C2G C2B C2A 175.6(10) . . . . ?
N4 C4G C4D C4E -62.9(12) . . . . ?
C4B C4G C4D C4E 177.8(10) . . . . ?
N2 C2G C2D C2E -68.2(15) . . . . ?
C2B C2G C2D C2E 171.0(12) . . . . ?
C4G' N4' C3' O3' -3.3(19) . . . . ?
C4G' N4' C3' C3A' 178.1(12) . . . . ?
N3' C3A' C3' O3' 155.1(10) . . . . ?
C3B' C3A' C3' O3' -80.9(14) . . . . ?
N3' C3A' C3' N4' -26.2(16) . . . . ?
C3B' C3A' C3' N4' 97.7(12) . . . . ?
C2 N3 C3A C3 -65.9(13) . . . . ?
C2 N3 C3A C3B 169.2(10) . . . . ?
O3 C3 C3A N3 150.8(9) . . . . ?
N4 C3 C3A N3 -29.7(14) . . . . ?
O3 C3 C3A C3B -83.4(12) . . . . ?
N4 C3 C3A C3B 96.1(11) . . . . ?
C4G C4D C4E C4F2 -62.6(16) . . . . ?
C4G C4D C4E C4F1 170.7(11) . . . . ?
C4G C4B C4A C4 170.6(11) . . . . ?
C0 O C4T C1T 61.9(13) . . . . ?
C0 O C4T C2T -179.1(9) . . . . ?
C0 O C4T C3T -64.9(14) . . . . ?
C3' N4' C4G' C4B' -144.1(12) . . . . ?
C3' N4' C4G' C4D' 98.9(14) . . . . ?
C4T O C0 O0 -0.1(17) . . . . ?
C4T O C0 N1 178.2(9) . . . . ?
C1A N1 C0 O0 1.8(18) . . . . ?
C1A N1 C0 O -176.7(10) . . . . ?
C0 N1 C1A C1B 169.3(11) . . . . ?
C0 N1 C1A C1 -64.5(15) . . . . ?
O1 C1 C1A N1 145.9(12) . . . . ?
N2 C1 C1A N1 -38.2(15) . . . . ?
O1 C1 C1A C1B -86.9(13) . . . . ?
N2 C1 C1A C1B 88.9(13) . . . . ?
C2G C2D C2E C2F2 -67.5(16) . . . . ?
C2G C2D C2E C2F1 172.6(13) . . . . ?
C5' O5' C4' O4' -3(3) . . . . ?
C5' O5' C4' C4A' 179.9(12) . . . . ?
N4' C4G' C4B' C4A' 61.8(16) . . . . ?
C4D' C4G' C4B' C4A' -178.2(14) . . . . ?
C5 O5 C4 O4 3(2) . . . . ?
C5 O5 C4 C4A 176.1(13) . . . . ?
C4B C4A C4 O4 -52(2) . . . . ?
C4B C4A C4 O5 135.3(12) . . . . ?
C4G' C4B' C4A' C4' 165.8(12) . . . . ?
O4' C4' C4A' C4B' -24(2) . . . . ?
O5' C4' C4A' C4B' 153.6(13) . . . . ?
C4F" C4E' C4D' C4G' 174(2) . . . . ?
C4F' C4E' C4D' C4G' -39(4) . . . . ?
C4B' C4G' C4D' C4E' 154(3) . . . . ?
N4' C4G' C4D' C4E' -87(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        30.67
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.034
####################################################################### 
# 
# 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_ALGL4
_database_code_depnum_ccdc_archive 'CCDC 1038822'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 t-Butyloxycarbonyl-[Leucyl-R-gamma-Leucyl]2-methyl ester    
;
_chemical_name_common            Boc-[Leu-R-Gamma-Leu]2-OMe
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H64 N4 O7 *2.0(H2O)'
_chemical_formula_sum            'C34 H64 N4 O9'
_chemical_formula_weight         672.89

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   10.6075(3)
_cell_length_b                   10.7350(3)
_cell_length_c                   19.1418(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.348(2)
_cell_angle_gamma                90.00
_cell_volume                     2101.97(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Axs Kappa ApexII CCD with Mo source'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23550
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         30.05
_reflns_number_total             6354
_reflns_number_gt                4338
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       ?
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXD (Schneider and Sheldrick, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1029P)²+0.0452P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_number_reflns         6354
_refine_ls_number_parameters     520
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1812
_refine_ls_wR_factor_gt          0.1604
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O O 0.44136(17) 0.8833(2) 0.92874(11) 0.0569(5) Uani 1 1 d . . .
O1 O 0.02866(17) 1.08934(19) 0.74542(11) 0.0512(5) Uani 1 1 d . . .
O0 O 0.22691(18) 0.9377(2) 0.90533(10) 0.0558(5) Uani 1 1 d . . .
N3 N -0.0554(2) 0.8857(2) 0.84837(11) 0.0436(5) Uani 1 1 d D . .
N2 N 0.1467(2) 0.9260(2) 0.72235(11) 0.0470(5) Uani 1 1 d D . .
N4 N -0.2352(2) 1.0551(2) 0.76140(12) 0.0487(5) Uani 1 1 d D . .
O3 O -0.3717(2) 1.0139(3) 0.83120(13) 0.0750(7) Uani 1 1 d . . .
C1A C 0.2586(2) 1.0973(3) 0.79838(14) 0.0439(5) Uani 1 1 d . . .
N1 N 0.3564(2) 1.0095(2) 0.83731(12) 0.0456(5) Uani 1 1 d D . .
O2 O -0.1985(2) 0.7494(2) 0.78096(12) 0.0633(6) Uani 1 1 d . . .
C1 C 0.1337(2) 1.0348(2) 0.75345(13) 0.0407(5) Uani 1 1 d . . .
C3A C -0.1512(3) 0.9478(3) 0.87758(13) 0.0446(5) Uani 1 1 d . . .
C2G C 0.0372(3) 0.8585(3) 0.67519(14) 0.0513(6) Uani 1 1 d . . .
C3 C -0.2635(3) 1.0081(3) 0.81996(15) 0.0503(6) Uani 1 1 d . . .
C0 C 0.3334(2) 0.9426(3) 0.89187(13) 0.0449(5) Uani 1 1 d . . .
C2 C -0.0850(3) 0.7869(3) 0.80385(14) 0.0483(6) Uani 1 1 d . . .
C3G C 0.0069(3) 0.9964(3) 1.00237(16) 0.0545(7) Uani 1 1 d . . .
C3B C -0.0835(3) 1.0474(3) 0.93220(16) 0.0523(6) Uani 1 1 d . . .
C2B C 0.0213(4) 0.7283(3) 0.70363(17) 0.0596(8) Uani 1 1 d . . .
C2A C 0.0279(3) 0.7239(3) 0.78491(16) 0.0531(7) Uani 1 1 d . . .
C1B C 0.3179(3) 1.1790(3) 0.7492(2) 0.0624(8) Uani 1 1 d . . .
H1B1 H 0.4012 1.2110 0.7777 0.075 Uiso 1 1 calc R . .
H1B2 H 0.3351 1.1269 0.7113 0.075 Uiso 1 1 calc R . .
C4G C -0.3323(3) 1.1143(3) 0.70143(17) 0.0571(7) Uani 1 1 d . . .
C4T C 0.4401(3) 0.7945(4) 0.98747(18) 0.0655(9) Uani 1 1 d . . .
C4D C -0.2770(4) 1.2298(4) 0.67596(18) 0.0621(7) Uani 1 1 d . . .
C2D C 0.0548(5) 0.8500(4) 0.59748(18) 0.0717(10) Uani 1 1 d . . .
C3D1 C -0.0690(4) 0.9370(5) 1.05089(19) 0.0790(10) Uani 1 1 d . . .
H3D1 H -0.1228 0.9988 1.0651 0.119 Uiso 1 1 calc R . .
H3D2 H -0.0089 0.9033 1.0933 0.119 Uiso 1 1 calc R . .
H3D3 H -0.1232 0.8714 1.0250 0.119 Uiso 1 1 calc R . .
C3T C 0.5809(4) 0.7536(6) 1.0117(3) 0.0942(15) Uani 1 1 d . . .
H3T1 H 0.6344 0.8224 1.0339 0.141 Uiso 1 1 calc R . .
H3T2 H 0.6086 0.7253 0.9706 0.141 Uiso 1 1 calc R . .
H3T3 H 0.5893 0.6869 1.0461 0.141 Uiso 1 1 calc R . .
C2E C 0.0699(6) 0.9720(5) 0.5612(2) 0.0898(14) Uani 1 1 d . . .
C3D2 C 0.0941(5) 1.1002(5) 1.0419(2) 0.0881(12) Uani 1 1 d . . .
H3D4 H 0.1465 1.0698 1.0875 0.132 Uiso 1 1 calc R . .
H3D5 H 0.0409 1.1682 1.0501 0.132 Uiso 1 1 calc R . .
H3D6 H 0.1500 1.1285 1.0131 0.132 Uiso 1 1 calc R . .
C1T C 0.3537(5) 0.6865(5) 0.9572(3) 0.0983(15) Uani 1 1 d . . .
H1T1 H 0.3764 0.6551 0.9152 0.147 Uiso 1 1 calc R . .
H1T2 H 0.2641 0.7132 0.9440 0.147 Uiso 1 1 calc R . .
H1T3 H 0.3652 0.6220 0.9931 0.147 Uiso 1 1 calc R . .
O5 O -0.5314(6) 0.7188(5) 0.6082(2) 0.1433(18) Uani 1 1 d . . .
C2F1 C 0.1114(9) 0.9483(9) 0.4915(3) 0.159(3) Uani 1 1 d . . .
H2F1 H 0.0371 0.9214 0.4540 0.238 Uiso 1 1 calc R . .
H2F2 H 0.1776 0.8849 0.5002 0.238 Uiso 1 1 calc R . .
H2F3 H 0.1456 1.0238 0.4768 0.238 Uiso 1 1 calc R . .
O1W O 0.3478(4) 0.7319(5) 0.7294(3) 0.1495(18) Uani 1 1 d . . .
C4B C -0.3747(5) 1.0241(5) 0.6371(2) 0.0871(13) Uani 1 1 d . . .
H4B1 H -0.4368 1.0662 0.5978 0.105 Uiso 1 1 calc R . .
H4B2 H -0.2989 1.0029 0.6202 0.105 Uiso 1 1 calc R . .
C4A C -0.4362(5) 0.9054(5) 0.6549(2) 0.0961(14) Uani 1 1 d . . .
H4A1 H -0.3760 0.8658 0.6960 0.115 Uiso 1 1 calc R . .
H4A2 H -0.5147 0.9264 0.6692 0.115 Uiso 1 1 calc R . .
C1G C 0.2331(4) 1.2889(5) 0.7137(3) 0.0969(17) Uani 1 1 d . . .
O2W O -0.4191(4) 0.7238(5) 0.8327(2) 0.1205(12) Uani 1 1 d . . .
C4 C -0.4708(7) 0.8145(6) 0.5939(3) 0.116(2) Uani 1 1 d . . .
C4E C -0.2270(6) 1.3293(5) 0.7322(3) 0.0946(14) Uani 1 1 d . . .
H4E H -0.1543 1.2930 0.7692 0.114 Uiso 1 1 calc R . .
C2T C 0.4015(5) 0.8596(7) 1.0485(2) 0.1094(19) Uani 1 1 d . . .
H2T1 H 0.3131 0.8887 1.0318 0.164 Uiso 1 1 calc R . .
H2T2 H 0.4587 0.9291 1.0648 0.164 Uiso 1 1 calc R . .
H2T3 H 0.4082 0.8024 1.0879 0.164 Uiso 1 1 calc R . .
C2F2 C -0.0534(8) 1.0488(7) 0.5464(3) 0.131(2) Uani 1 1 d . . .
H2F4 H -0.0629 1.0832 0.5910 0.197 Uiso 1 1 calc R . .
H2F5 H -0.1273 0.9969 0.5251 0.197 Uiso 1 1 calc R . .
H2F6 H -0.0483 1.1151 0.5136 0.197 Uiso 1 1 calc R . .
O4 O -0.4451(11) 0.8238(7) 0.5378(3) 0.256(5) Uani 1 1 d . . .
C1D1 C 0.2919(7) 1.3409(9) 0.6538(5) 0.185(5) Uani 1 1 d . . .
H1D1 H 0.3827 1.3596 0.6741 0.277 Uiso 1 1 calc R . .
H1D2 H 0.2462 1.4155 0.6340 0.277 Uiso 1 1 calc R . .
H1D3 H 0.2831 1.2800 0.6161 0.277 Uiso 1 1 calc R . .
C4F1 C -0.3226(10) 1.3753(10) 0.7693(5) 0.178(4) Uani 1 1 d . . .
H4F1 H -0.3585 1.3063 0.7896 0.267 Uiso 1 1 calc R . .
H4F2 H -0.3917 1.4184 0.7353 0.267 Uiso 1 1 calc R . .
H4F3 H -0.2803 1.4314 0.8074 0.267 Uiso 1 1 calc R . .
C4F2 C -0.1697(10) 1.4365(8) 0.6956(5) 0.180(4) Uani 1 1 d . . .
H4F4 H -0.1270 1.4958 0.7316 0.270 Uiso 1 1 calc R . .
H4F5 H -0.2391 1.4769 0.6603 0.270 Uiso 1 1 calc R . .
H4F6 H -0.1077 1.4030 0.6720 0.270 Uiso 1 1 calc R . .
C1D2 C 0.2165(9) 1.3866(6) 0.7683(6) 0.176(4) Uani 1 1 d . . .
H1D4 H 0.3009 1.4149 0.7957 0.264 Uiso 1 1 calc R . .
H1D5 H 0.1707 1.3507 0.8005 0.264 Uiso 1 1 calc R . .
H1D6 H 0.1674 1.4557 0.7431 0.264 Uiso 1 1 calc R . .
C5 C -0.5625(13) 0.6214(10) 0.5542(4) 0.207(5) Uani 1 1 d . . .
H5A H -0.4835 0.5916 0.5445 0.311 Uiso 1 1 calc R . .
H5B H -0.6196 0.6538 0.5104 0.311 Uiso 1 1 calc R . .
H5C H -0.6051 0.5540 0.5718 0.311 Uiso 1 1 calc R . .
H3G H 0.061(3) 0.938(4) 0.9927(17) 0.053(8) Uiso 1 1 d . . .
H2 H 0.219(3) 0.887(3) 0.732(2) 0.067(10) Uiso 1 1 d D . .
H2G H -0.033(3) 0.906(3) 0.6762(15) 0.042(7) Uiso 1 1 d . . .
H3A H -0.192(3) 0.883(4) 0.9015(19) 0.067(10) Uiso 1 1 d . . .
H4G H -0.414(4) 1.126(4) 0.7148(18) 0.065(10) Uiso 1 1 d . . .
H2B1 H -0.066(4) 0.700(4) 0.6738(19) 0.063(10) Uiso 1 1 d . . .
H3B1 H -0.026(4) 1.106(4) 0.911(2) 0.071(10) Uiso 1 1 d . . .
H1 H 0.435(2) 1.013(4) 0.8326(16) 0.051(8) Uiso 1 1 d D . .
H4 H -0.155(2) 1.057(3) 0.7597(17) 0.055(9) Uiso 1 1 d D . .
H3 H 0.0248(19) 0.902(3) 0.8683(14) 0.043(7) Uiso 1 1 d D . .
H3B2 H -0.144(3) 1.104(4) 0.9446(16) 0.051(8) Uiso 1 1 d . . .
H1A H 0.229(3) 1.147(4) 0.8331(17) 0.058(9) Uiso 1 1 d . . .
H2B2 H 0.090(4) 0.674(4) 0.694(2) 0.065(10) Uiso 1 1 d . . .
H2D1 H 0.125(4) 0.808(4) 0.605(2) 0.066(12) Uiso 1 1 d . . .
H2A1 H 0.108(3) 0.751(3) 0.8122(16) 0.045(7) Uiso 1 1 d . . .
H4D1 H -0.332(4) 1.274(4) 0.627(2) 0.079(12) Uiso 1 1 d . . .
H2A2 H 0.028(3) 0.645(4) 0.7992(16) 0.045(8) Uiso 1 1 d . . .
H2E H 0.156(6) 1.018(6) 0.588(3) 0.116(18) Uiso 1 1 d . . .
H2D2 H -0.011(5) 0.792(5) 0.564(3) 0.099(15) Uiso 1 1 d . . .
H4D2 H -0.216(4) 1.205(4) 0.651(2) 0.071(11) Uiso 1 1 d . . .
H1G H 0.153(4) 1.252(5) 0.676(2) 0.086(12) Uiso 1 1 d . . .


_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
O C0 1.337(3) . ?
O C4T 1.477(4) . ?
O1 C1 1.232(3) . ?
O0 C0 1.225(3) . ?
N3 C2 1.345(4) . ?
N3 C3A 1.446(3) . ?
N3 H3 0.853(18) . ?
N2 C1 1.334(4) . ?
N2 C2G 1.461(4) . ?
N2 H2 0.851(19) . ?
N4 C3 1.334(4) . ?
N4 C4G 1.469(4) . ?
N4 H4 0.860(18) . ?
O3 C3 1.223(4) . ?
C1A N1 1.453(3) . ?
C1A C1 1.531(3) . ?
C1A C1B 1.538(4) . ?
C1A H1A 0.97(4) . ?
N1 C0 1.341(3) . ?
N1 H1 0.863(18) . ?
O2 C2 1.235(4) . ?
C3A C3B 1.535(4) . ?
C3A C3 1.536(4) . ?
C3A H3A 1.00(4) . ?
C2G C2B 1.526(4) . ?
C2G C2D 1.550(4) . ?
C2G H2G 0.91(3) . ?
C2 C2A 1.501(4) . ?
C3G C3D2 1.517(5) . ?
C3G C3D1 1.521(5) . ?
C3G C3B 1.530(4) . ?
C3G H3G 0.91(4) . ?
C3B H3B1 1.03(4) . ?
C3B H3B2 0.96(4) . ?
C2B C2A 1.539(4) . ?
C2B H2B1 1.00(4) . ?
C2B H2B2 0.99(4) . ?
C2A H2A1 0.92(3) . ?
C2A H2A2 0.89(4) . ?
C1B C1G 1.529(5) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C4G C4D 1.506(5) . ?
C4G C4B 1.538(6) . ?
C4G H4G 0.98(4) . ?
C4T C1T 1.496(6) . ?
C4T C2T 1.508(7) . ?
C4T C3T 1.508(5) . ?
C4D C4E 1.510(6) . ?
C4D H4D1 1.08(4) . ?
C4D H4D2 0.94(4) . ?
C2D C2E 1.510(6) . ?
C2D H2D1 0.85(4) . ?
C2D H2D2 1.03(5) . ?
C3D1 H3D1 0.9600 . ?
C3D1 H3D2 0.9600 . ?
C3D1 H3D3 0.9600 . ?
C3T H3T1 0.9600 . ?
C3T H3T2 0.9600 . ?
C3T H3T3 0.9600 . ?
C2E C2F2 1.508(8) . ?
C2E C2F1 1.532(6) . ?
C2E H2E 1.05(6) . ?
C3D2 H3D4 0.9600 . ?
C3D2 H3D5 0.9600 . ?
C3D2 H3D6 0.9600 . ?
C1T H1T1 0.9600 . ?
C1T H1T2 0.9600 . ?
C1T H1T3 0.9600 . ?
O5 C4 1.280(8) . ?
O5 C5 1.446(9) . ?
C2F1 H2F1 0.9600 . ?
C2F1 H2F2 0.9600 . ?
C2F1 H2F3 0.9600 . ?
C4B C4A 1.512(7) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C4A C4 1.492(7) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C1G C1D2 1.523(11) . ?
C1G C1D1 1.548(8) . ?
C1G H1G 1.04(5) . ?
C4 O4 1.179(8) . ?
C4E C4F1 1.470(9) . ?
C4E C4F2 1.552(8) . ?
C4E H4E 0.9800 . ?
C2T H2T1 0.9600 . ?
C2T H2T2 0.9600 . ?
C2T H2T3 0.9600 . ?
C2F2 H2F4 0.9600 . ?
C2F2 H2F5 0.9600 . ?
C2F2 H2F6 0.9600 . ?
C1D1 H1D1 0.9600 . ?
C1D1 H1D2 0.9600 . ?
C1D1 H1D3 0.9600 . ?
C4F1 H4F1 0.9600 . ?
C4F1 H4F2 0.9600 . ?
C4F1 H4F3 0.9600 . ?
C4F2 H4F4 0.9600 . ?
C4F2 H4F5 0.9600 . ?
C4F2 H4F6 0.9600 . ?
C1D2 H1D4 0.9600 . ?
C1D2 H1D5 0.9600 . ?
C1D2 H1D6 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 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
C0 O C4T 122.0(2) . . ?
C2 N3 C3A 122.6(2) . . ?
C2 N3 H3 119(2) . . ?
C3A N3 H3 117(2) . . ?
C1 N2 C2G 123.3(2) . . ?
C1 N2 H2 122(3) . . ?
C2G N2 H2 114(3) . . ?
C3 N4 C4G 123.6(3) . . ?
C3 N4 H4 119(2) . . ?
C4G N4 H4 117(2) . . ?
N1 C1A C1 113.5(2) . . ?
N1 C1A C1B 109.4(2) . . ?
C1 C1A C1B 109.9(2) . . ?
N1 C1A H1A 109(2) . . ?
C1 C1A H1A 104(2) . . ?
C1B C1A H1A 111(2) . . ?
C0 N1 C1A 119.6(2) . . ?
C0 N1 H1 119(2) . . ?
C1A N1 H1 120(2) . . ?
O1 C1 N2 123.9(2) . . ?
O1 C1 C1A 118.8(2) . . ?
N2 C1 C1A 117.2(2) . . ?
N3 C3A C3B 109.5(2) . . ?
N3 C3A C3 114.0(2) . . ?
C3B C3A C3 109.2(2) . . ?
N3 C3A H3A 107(2) . . ?
C3B C3A H3A 111(2) . . ?
C3 C3A H3A 106(2) . . ?
N2 C2G C2B 112.2(3) . . ?
N2 C2G C2D 110.1(3) . . ?
C2B C2G C2D 109.9(3) . . ?
N2 C2G H2G 103.3(19) . . ?
C2B C2G H2G 110(2) . . ?
C2D C2G H2G 111.2(18) . . ?
O3 C3 N4 124.0(3) . . ?
O3 C3 C3A 118.7(3) . . ?
N4 C3 C3A 117.3(2) . . ?
O0 C0 O 125.2(2) . . ?
O0 C0 N1 123.7(2) . . ?
O C0 N1 111.1(2) . . ?
O2 C2 N3 121.6(3) . . ?
O2 C2 C2A 122.2(3) . . ?
N3 C2 C2A 116.2(3) . . ?
C3D2 C3G C3D1 110.8(3) . . ?
C3D2 C3G C3B 109.4(3) . . ?
C3D1 C3G C3B 112.1(3) . . ?
C3D2 C3G H3G 106(2) . . ?
C3D1 C3G H3G 108(2) . . ?
C3B C3G H3G 111(2) . . ?
C3G C3B C3A 114.8(3) . . ?
C3G C3B H3B1 106(2) . . ?
C3A C3B H3B1 112(2) . . ?
C3G C3B H3B2 108.4(18) . . ?
C3A C3B H3B2 113(2) . . ?
H3B1 C3B H3B2 102(3) . . ?
C2G C2B C2A 114.1(2) . . ?
C2G C2B H2B1 104(2) . . ?
C2A C2B H2B1 111(2) . . ?
C2G C2B H2B2 109(2) . . ?
C2A C2B H2B2 110(2) . . ?
H2B1 C2B H2B2 109(3) . . ?
C2 C2A C2B 113.9(3) . . ?
C2 C2A H2A1 114(2) . . ?
C2B C2A H2A1 110.6(19) . . ?
C2 C2A H2A2 107(2) . . ?
C2B C2A H2A2 110(2) . . ?
H2A1 C2A H2A2 101(3) . . ?
C1G C1B C1A 115.1(3) . . ?
C1G C1B H1B1 108.5 . . ?
C1A C1B H1B1 108.5 . . ?
C1G C1B H1B2 108.5 . . ?
C1A C1B H1B2 108.5 . . ?
H1B1 C1B H1B2 107.5 . . ?
N4 C4G C4D 110.9(3) . . ?
N4 C4G C4B 110.4(3) . . ?
C4D C4G C4B 108.4(3) . . ?
N4 C4G H4G 110(2) . . ?
C4D C4G H4G 115(3) . . ?
C4B C4G H4G 102(2) . . ?
O C4T C1T 109.5(3) . . ?
O C4T C2T 110.5(4) . . ?
C1T C4T C2T 113.3(4) . . ?
O C4T C3T 102.4(3) . . ?
C1T C4T C3T 110.4(4) . . ?
C2T C4T C3T 110.3(3) . . ?
C4E C4D C4G 116.4(3) . . ?
C4E C4D H4D1 109(2) . . ?
C4G C4D H4D1 119(2) . . ?
C4E C4D H4D2 113(3) . . ?
C4G C4D H4D2 108(3) . . ?
H4D1 C4D H4D2 88(3) . . ?
C2E C2D C2G 116.4(3) . . ?
C2E C2D H2D1 110(3) . . ?
C2G C2D H2D1 101(3) . . ?
C2E C2D H2D2 112(3) . . ?
C2G C2D H2D2 114(3) . . ?
H2D1 C2D H2D2 102(4) . . ?
C3G C3D1 H3D1 109.5 . . ?
C3G C3D1 H3D2 109.5 . . ?
H3D1 C3D1 H3D2 109.5 . . ?
C3G C3D1 H3D3 109.5 . . ?
H3D1 C3D1 H3D3 109.5 . . ?
H3D2 C3D1 H3D3 109.5 . . ?
C4T C3T H3T1 109.5 . . ?
C4T C3T H3T2 109.5 . . ?
H3T1 C3T H3T2 109.5 . . ?
C4T C3T H3T3 109.5 . . ?
H3T1 C3T H3T3 109.5 . . ?
H3T2 C3T H3T3 109.5 . . ?
C2D C2E C2F2 111.6(5) . . ?
C2D C2E C2F1 110.3(5) . . ?
C2F2 C2E C2F1 111.2(5) . . ?
C2D C2E H2E 112(3) . . ?
C2F2 C2E H2E 116(4) . . ?
C2F1 C2E H2E 95(3) . . ?
C3G C3D2 H3D4 109.5 . . ?
C3G C3D2 H3D5 109.5 . . ?
H3D4 C3D2 H3D5 109.5 . . ?
C3G C3D2 H3D6 109.5 . . ?
H3D4 C3D2 H3D6 109.5 . . ?
H3D5 C3D2 H3D6 109.5 . . ?
C4T C1T H1T1 109.5 . . ?
C4T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C4T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C4 O5 C5 117.4(5) . . ?
C2E C2F1 H2F1 109.5 . . ?
C2E C2F1 H2F2 109.5 . . ?
H2F1 C2F1 H2F2 109.5 . . ?
C2E C2F1 H2F3 109.5 . . ?
H2F1 C2F1 H2F3 109.5 . . ?
H2F2 C2F1 H2F3 109.5 . . ?
C4A C4B C4G 113.7(3) . . ?
C4A C4B H4B1 108.8 . . ?
C4G C4B H4B1 108.8 . . ?
C4A C4B H4B2 108.8 . . ?
C4G C4B H4B2 108.8 . . ?
H4B1 C4B H4B2 107.7 . . ?
C4 C4A C4B 113.9(4) . . ?
C4 C4A H4A1 108.8 . . ?
C4B C4A H4A1 108.8 . . ?
C4 C4A H4A2 108.8 . . ?
C4B C4A H4A2 108.8 . . ?
H4A1 C4A H4A2 107.7 . . ?
C1D2 C1G C1B 112.8(5) . . ?
C1D2 C1G C1D1 113.7(6) . . ?
C1B C1G C1D1 107.6(5) . . ?
C1D2 C1G H1G 121(3) . . ?
C1B C1G H1G 107(3) . . ?
C1D1 C1G H1G 93(2) . . ?
O4 C4 O5 120.9(6) . . ?
O4 C4 C4A 126.1(6) . . ?
O5 C4 C4A 113.0(5) . . ?
C4F1 C4E C4D 115.2(5) . . ?
C4F1 C4E C4F2 111.9(7) . . ?
C4D C4E C4F2 108.0(5) . . ?
C4F1 C4E H4E 107.2 . . ?
C4D C4E H4E 107.2 . . ?
C4F2 C4E H4E 107.2 . . ?
C4T C2T H2T1 109.5 . . ?
C4T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C4T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
C2E C2F2 H2F4 109.5 . . ?
C2E C2F2 H2F5 109.5 . . ?
H2F4 C2F2 H2F5 109.5 . . ?
C2E C2F2 H2F6 109.5 . . ?
H2F4 C2F2 H2F6 109.5 . . ?
H2F5 C2F2 H2F6 109.5 . . ?
C1G C1D1 H1D1 109.5 . . ?
C1G C1D1 H1D2 109.5 . . ?
H1D1 C1D1 H1D2 109.5 . . ?
C1G C1D1 H1D3 109.5 . . ?
H1D1 C1D1 H1D3 109.5 . . ?
H1D2 C1D1 H1D3 109.5 . . ?
C4E C4F1 H4F1 109.5 . . ?
C4E C4F1 H4F2 109.5 . . ?
H4F1 C4F1 H4F2 109.5 . . ?
C4E C4F1 H4F3 109.5 . . ?
H4F1 C4F1 H4F3 109.5 . . ?
H4F2 C4F1 H4F3 109.5 . . ?
C4E C4F2 H4F4 109.5 . . ?
C4E C4F2 H4F5 109.5 . . ?
H4F4 C4F2 H4F5 109.5 . . ?
C4E C4F2 H4F6 109.5 . . ?
H4F4 C4F2 H4F6 109.5 . . ?
H4F5 C4F2 H4F6 109.5 . . ?
C1G C1D2 H1D4 109.5 . . ?
C1G C1D2 H1D5 109.5 . . ?
H1D4 C1D2 H1D5 109.5 . . ?
C1G C1D2 H1D6 109.5 . . ?
H1D4 C1D2 H1D6 109.5 . . ?
H1D5 C1D2 H1D6 109.5 . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1A N1 C0 -67.7(3) . . . . ?
C1B C1A N1 C0 169.3(3) . . . . ?
C2G N2 C1 O1 -0.3(4) . . . . ?
C2G N2 C1 C1A -177.0(2) . . . . ?
N1 C1A C1 O1 147.8(2) . . . . ?
C1B C1A C1 O1 -89.4(3) . . . . ?
N1 C1A C1 N2 -35.3(3) . . . . ?
C1B C1A C1 N2 87.4(3) . . . . ?
C2 N3 C3A C3B 174.1(2) . . . . ?
C2 N3 C3A C3 -63.1(3) . . . . ?
C1 N2 C2G C2B -121.2(3) . . . . ?
C1 N2 C2G C2D 116.0(3) . . . . ?
C4G N4 C3 O3 -3.1(5) . . . . ?
C4G N4 C3 C3A 179.3(3) . . . . ?
N3 C3A C3 O3 148.6(3) . . . . ?
C3B C3A C3 O3 -88.5(3) . . . . ?
N3 C3A C3 N4 -33.7(4) . . . . ?
C3B C3A C3 N4 89.2(3) . . . . ?
C4T O C0 O0 5.4(5) . . . . ?
C4T O C0 N1 -174.5(3) . . . . ?
C1A N1 C0 O0 10.5(4) . . . . ?
C1A N1 C0 O -169.6(2) . . . . ?
C3A N3 C2 O2 5.7(4) . . . . ?
C3A N3 C2 C2A -173.3(2) . . . . ?
C3D2 C3G C3B C3A 164.9(3) . . . . ?
C3D1 C3G C3B C3A -71.9(4) . . . . ?
N3 C3A C3B C3G -69.0(3) . . . . ?
C3 C3A C3B C3G 165.5(2) . . . . ?
N2 C2G C2B C2A 46.7(4) . . . . ?
C2D C2G C2B C2A 169.6(3) . . . . ?
O2 C2 C2A C2B 63.6(4) . . . . ?
N3 C2 C2A C2B -117.4(3) . . . . ?
C2G C2B C2A C2 67.3(4) . . . . ?
N1 C1A C1B C1G -171.0(4) . . . . ?
C1 C1A C1B C1G 63.9(4) . . . . ?
C3 N4 C4G C4D 138.1(3) . . . . ?
C3 N4 C4G C4B -101.7(4) . . . . ?
C0 O C4T C1T 63.0(5) . . . . ?
C0 O C4T C2T -62.4(4) . . . . ?
C0 O C4T C3T -179.9(3) . . . . ?
N4 C4G C4D C4E -57.4(5) . . . . ?
C4B C4G C4D C4E -178.8(4) . . . . ?
N2 C2G C2D C2E -56.7(5) . . . . ?
C2B C2G C2D C2E 179.2(4) . . . . ?
C2G C2D C2E C2F2 -66.3(6) . . . . ?
C2G C2D C2E C2F1 169.5(5) . . . . ?
N4 C4G C4B C4A 60.1(5) . . . . ?
C4D C4G C4B C4A -178.2(4) . . . . ?
C4G C4B C4A C4 -176.8(5) . . . . ?
C1A C1B C1G C1D2 66.6(6) . . . . ?
C1A C1B C1G C1D1 -167.2(5) . . . . ?
C5 O5 C4 O4 2.2(13) . . . . ?
C5 O5 C4 C4A -176.4(8) . . . . ?
C4B C4A C4 O4 6.4(12) . . . . ?
C4B C4A C4 O5 -175.1(6) . . . . ?
C4G C4D C4E C4F1 -56.5(8) . . . . ?
C4G C4D C4E C4F2 177.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        30.05
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.040
####################################################################### 
# 
# 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_DPROGLY8
_database_code_depnum_ccdc_archive 'CCDC 1038823'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 t-Butyloxycarbonyl-Leucyl-Leucyl-Valyl-D-Prolyl-Glycyl-Leucyl-Valyl-Valyl-methyl ester     
;
_chemical_name_common            Boc-Leu-Leu-Val-DPro-Gly-Leu-Val-Val-OMe
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H88 N8 O12'
_chemical_formula_sum            'C49 H88 N8 O12'
_chemical_formula_weight         981.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0000 '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 0.0311 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   9.5742(2)
_cell_length_b                   10.8563(3)
_cell_length_c                   28.0245(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.811(2)
_cell_angle_gamma                90.00
_cell_volume                     2906.44(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'rectangular block'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Axs Kappa ApexII CCD with Mo source'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16874
_diffrn_reflns_av_R_equivalents  0.0121
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         71.45
_reflns_number_total             5461
_reflns_number_gt                5082
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       ?
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXD (Schneider and Sheldrick, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1245P)²+0.2739P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_number_reflns         5461
_refine_ls_number_parameters     777
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1762
_refine_ls_wR_factor_gt          0.1700
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C4B C -0.0805(6) -0.2656(8) -0.05987(18) 0.110(2) Uani 1 1 d D . .
H4B1 H -0.0410 -0.3471 -0.0635 0.132 Uiso 0.629(19) 1 calc PR A 1
H4B2 H -0.1472 -0.2492 -0.0867 0.132 Uiso 0.629(19) 1 calc PR A 1
H4B3 H -0.1073 -0.3425 -0.0756 0.132 Uiso 0.371(19) 1 d PR A 2
H4B4 H -0.1095 -0.1982 -0.0810 0.132 Uiso 0.371(19) 1 d PR A 2
C4D C 0.0913(5) -0.1771(10) -0.00356(17) 0.117(3) Uani 1 1 d D . .
H4D1 H 0.1629 -0.2401 0.0004 0.141 Uiso 0.629(19) 1 calc PR A 1
H4D2 H 0.1295 -0.0991 0.0080 0.141 Uiso 0.629(19) 1 calc PR A 1
H4D3 H 0.1763 -0.1942 0.0161 0.141 Uiso 0.371(19) 1 d PR A 2
H4D4 H 0.0899 -0.0911 -0.0129 0.141 Uiso 0.371(19) 1 d PR A 2
C4G C 0.0340(10) -0.1676(13) -0.0559(2) 0.133(6) Uani 0.629(19) 1 d PDU A 1
H4G1 H -0.0042 -0.0863 -0.0629 0.160 Uiso 0.629(19) 1 calc PR A 1
H4G2 H 0.1065 -0.1849 -0.0776 0.160 Uiso 0.629(19) 1 calc PR A 1
C4G1 C 0.0761(10) -0.262(2) -0.0477(5) 0.124(7) Uani 0.371(19) 1 d PDU A 2
H4G3 H 0.1251 -0.2290 -0.0740 0.149 Uiso 0.371(19) 1 calc PR A 2
H4G4 H 0.1120 -0.3442 -0.0401 0.149 Uiso 0.371(19) 1 calc PR A 2
C6G C -0.4539(6) -0.1964(5) 0.20983(15) 0.0931(15) Uani 1 1 d DU . .
H6G H -0.5259 -0.1330 0.2123 0.112 Uiso 0.598(11) 1 calc PR B 1
H6G1 H -0.4196 -0.1123 0.2155 0.112 Uiso 0.402(11) 1 d PR B 2
C6D1 C -0.3328(10) -0.1426(11) 0.2358(3) 0.105(3) Uani 0.598(11) 1 d PDU B 1
H6D1 H -0.3491 -0.1380 0.2692 0.157 Uiso 0.598(11) 1 calc PR B 1
H6D2 H -0.3170 -0.0614 0.2238 0.157 Uiso 0.598(11) 1 calc PR B 1
H6D3 H -0.2521 -0.1930 0.2316 0.157 Uiso 0.598(11) 1 calc PR B 1
C6D2 C -0.5225(13) -0.3101(9) 0.2291(3) 0.107(3) Uani 0.598(11) 1 d PDU B 1
H6D4 H -0.6002 -0.3339 0.2077 0.160 Uiso 0.598(11) 1 calc PR B 1
H6D5 H -0.5550 -0.2924 0.2600 0.160 Uiso 0.598(11) 1 calc PR B 1
H6D6 H -0.4556 -0.3761 0.2318 0.160 Uiso 0.598(11) 1 calc PR B 1
C6D3 C -0.3388(17) -0.2706(17) 0.2359(5) 0.116(4) Uani 0.402(11) 1 d PDU B 2
H6D7 H -0.2547 -0.2641 0.2193 0.174 Uiso 0.402(11) 1 calc PR B 2
H6D8 H -0.3667 -0.3554 0.2372 0.174 Uiso 0.402(11) 1 calc PR B 2
H6D9 H -0.3221 -0.2394 0.2678 0.174 Uiso 0.402(11) 1 calc PR B 2
C6D4 C -0.5911(14) -0.1901(19) 0.2279(5) 0.113(4) Uani 0.402(11) 1 d PDU B 2
H6DX H -0.5822 -0.1818 0.2621 0.169 Uiso 0.402(11) 1 calc PR B 2
H6DY H -0.6420 -0.2640 0.2195 0.169 Uiso 0.402(11) 1 calc PR B 2
H6DZ H -0.6405 -0.1203 0.2142 0.169 Uiso 0.402(11) 1 calc PR B 2
O2 O 0.1960(2) 0.0240(3) 0.16300(10) 0.0665(7) Uani 1 1 d . . .
O6 O -0.3063(3) 0.0361(3) 0.13130(10) 0.0645(6) Uani 1 1 d . . .
N3 N -0.0082(3) -0.0573(3) 0.13350(9) 0.0516(6) Uani 1 1 d D . .
O3 O -0.1798(3) -0.2098(3) 0.08010(8) 0.0589(6) Uani 1 1 d . A .
N2 N 0.0376(3) 0.2108(3) 0.29604(9) 0.0476(6) Uani 1 1 d D . .
N8 N -0.4562(3) 0.1918(4) 0.35315(11) 0.0618(8) Uani 1 1 d D . .
O1 O -0.1611(3) 0.1644(4) 0.33144(10) 0.0822(10) Uani 1 1 d . . .
N4 N -0.0355(3) -0.2113(4) 0.02133(11) 0.0663(8) Uani 1 1 d . A .
C1 C -0.0330(3) 0.1604(4) 0.33010(11) 0.0534(7) Uani 1 1 d . . .
O7 O -0.6656(3) 0.2100(4) 0.31412(10) 0.0794(9) Uani 1 1 d . . .
N6 N -0.4759(3) -0.1317(3) 0.07466(10) 0.0566(7) Uani 1 1 d D B .
C6 C -0.4289(3) 0.0167(3) 0.13936(10) 0.0506(7) Uani 1 1 d . B .
N7 N -0.5043(3) 0.0960(3) 0.16304(9) 0.0514(6) Uani 1 1 d D . .
C2 C 0.0686(3) 0.0163(3) 0.16297(11) 0.0501(7) Uani 1 1 d . . .
C7 C -0.5418(3) 0.1869(4) 0.31386(12) 0.0560(8) Uani 1 1 d . . .
C3A C 0.0540(4) -0.1468(3) 0.10251(12) 0.0521(7) Uani 1 1 d . A .
O4 O -0.2391(4) -0.0495(3) -0.01449(12) 0.0799(8) Uani 1 1 d . A .
C8A C -0.5085(5) 0.2331(6) 0.39839(14) 0.0777(13) Uani 1 1 d D . .
C6A C -0.5011(4) -0.1029(4) 0.12430(12) 0.0559(8) Uani 1 1 d . . .
C7G C -0.4424(3) 0.2110(3) 0.18191(11) 0.0503(7) Uani 1 1 d . . .
C1A C 0.0549(4) 0.0884(4) 0.36767(13) 0.0609(8) Uani 1 1 d . . .
C2A C -0.0136(4) 0.0878(4) 0.19853(13) 0.0593(8) Uani 1 1 d . . .
C4 C -0.2654(4) -0.1596(4) -0.01397(11) 0.0583(8) Uani 1 1 d . . .
C2D C -0.0101(4) 0.4128(4) 0.25686(14) 0.0642(9) Uani 1 1 d . . .
O O -0.0121(4) 0.1045(5) 0.49088(10) 0.0984(12) Uani 1 1 d . . .
C2G C -0.0261(3) 0.2719(3) 0.25319(11) 0.0505(7) Uani 1 1 d . . .
N5 N -0.3967(3) -0.2015(4) -0.01469(11) 0.0675(8) Uani 1 1 d D A .
C2B C 0.0373(4) 0.2169(4) 0.20877(12) 0.0545(7) Uani 1 1 d . . .
C3 C -0.0631(3) -0.1906(3) 0.06655(11) 0.0502(7) Uani 1 1 d . . .
C7B C -0.5065(4) 0.2444(4) 0.22895(12) 0.0558(8) Uani 1 1 d . . .
C4A C -0.1494(4) -0.2541(5) -0.01232(13) 0.0682(10) Uani 1 1 d D A .
C0 C 0.0721(5) 0.0922(6) 0.45439(14) 0.0768(11) Uani 1 1 d . . .
C5 C -0.5462(4) -0.0758(5) 0.03788(13) 0.0713(11) Uani 1 1 d . . .
C3B C 0.1177(5) -0.2561(4) 0.13116(17) 0.0757(12) Uani 1 1 d . . .
N1 N -0.0055(4) 0.1061(5) 0.41293(12) 0.0827(11) Uani 1 1 d D . .
C7A C -0.4761(4) 0.1499(4) 0.26813(12) 0.0608(8) Uani 1 1 d D . .
C8B C -0.4010(5) 0.2028(7) 0.43975(15) 0.0898(15) Uani 1 1 d . . .
C6B C -0.4440(6) -0.2093(4) 0.15566(14) 0.0726(11) Uani 1 1 d D B .
O5 O -0.6387(4) 0.0002(5) 0.04244(12) 0.1016(14) Uani 1 1 d . B .
C7D C -0.4512(5) 0.3138(4) 0.14454(13) 0.0636(9) Uani 1 1 d . . .
C5A C -0.5126(4) -0.1181(7) -0.01201(13) 0.0843(15) Uani 1 1 d . A .
H5A1 H -0.5954 -0.1574 -0.0269 0.101 Uiso 1 1 calc R . .
H5A2 H -0.4939 -0.0456 -0.0308 0.101 Uiso 1 1 calc R . .
O0 O 0.1948(4) 0.0773(6) 0.45765(12) 0.1142(17) Uani 1 1 d . . .
C2E1 C 0.1423(5) 0.4533(4) 0.2623(2) 0.0826(12) Uani 1 1 d . . .
H2E1 H 0.1469 0.5416 0.2636 0.124 Uiso 1 1 calc R . .
H2E2 H 0.1905 0.4243 0.2355 0.124 Uiso 1 1 calc R . .
H2E3 H 0.1858 0.4196 0.2913 0.124 Uiso 1 1 calc R . .
C7E1 C -0.3401(8) 0.4106(6) 0.1548(2) 0.1009(17) Uani 1 1 d . . .
H7E1 H -0.3574 0.4526 0.1839 0.151 Uiso 1 1 calc R . .
H7E2 H -0.3425 0.4687 0.1289 0.151 Uiso 1 1 calc R . .
H7E3 H -0.2498 0.3720 0.1580 0.151 Uiso 1 1 calc R . .
C3G1 C 0.0152(8) -0.3267(7) 0.1572(3) 0.116(2) Uani 1 1 d . A .
H3G1 H -0.0235 -0.2747 0.1807 0.175 Uiso 1 1 calc R . .
H3G2 H 0.0610 -0.3959 0.1728 0.175 Uiso 1 1 calc R . .
H3G3 H -0.0584 -0.3554 0.1350 0.175 Uiso 1 1 calc R . .
C7E2 C -0.5965(6) 0.3694(6) 0.13762(17) 0.0894(16) Uani 1 1 d . . .
H7E4 H -0.6170 0.4144 0.1658 0.134 Uiso 1 1 calc R . .
H7E5 H -0.6642 0.3049 0.1320 0.134 Uiso 1 1 calc R . .
H7E6 H -0.6003 0.4242 0.1107 0.134 Uiso 1 1 calc R . .
C2E2 C -0.0943(7) 0.4622(5) 0.2964(2) 0.0992(17) Uani 1 1 d . . .
H2E4 H -0.0540 0.4341 0.3267 0.149 Uiso 1 1 calc R . .
H2E5 H -0.1890 0.4334 0.2919 0.149 Uiso 1 1 calc R . .
H2E6 H -0.0933 0.5507 0.2957 0.149 Uiso 1 1 calc R . .
C1G C 0.1624(8) -0.0856(6) 0.3219(3) 0.1075(19) Uani 1 1 d . . .
H1G H 0.1713 -0.0203 0.2981 0.129 Uiso 1 1 calc R . .
C1B C 0.0553(7) -0.0484(5) 0.3535(2) 0.0970(16) Uani 1 1 d . . .
H1B1 H 0.0667 -0.0972 0.3825 0.116 Uiso 1 1 calc R . .
H1B2 H -0.0355 -0.0684 0.3381 0.116 Uiso 1 1 calc R . .
C4T C 0.0433(7) 0.0926(9) 0.54050(17) 0.113(2) Uani 1 1 d . . .
C8G2 C -0.4457(8) 0.2593(15) 0.4868(2) 0.166(5) Uani 1 1 d . . .
H8G1 H -0.5449 0.2493 0.4887 0.248 Uiso 1 1 calc R . .
H8G2 H -0.4229 0.3454 0.4877 0.248 Uiso 1 1 calc R . .
H8G3 H -0.3974 0.2183 0.5134 0.248 Uiso 1 1 calc R . .
C1T C -0.0836(9) 0.1130(15) 0.5682(2) 0.161(4) Uani 1 1 d . . .
H1T1 H -0.1254 0.1908 0.5593 0.241 Uiso 1 1 calc R . .
H1T2 H -0.0565 0.1132 0.6018 0.241 Uiso 1 1 calc R . .
H1T3 H -0.1499 0.0481 0.5612 0.241 Uiso 1 1 calc R . .
C1D1 C 0.3115(8) -0.1012(8) 0.3513(4) 0.142(3) Uani 1 1 d . . .
H1D1 H 0.3373 -0.0249 0.3667 0.213 Uiso 1 1 calc R . .
H1D2 H 0.3811 -0.1235 0.3297 0.213 Uiso 1 1 calc R . .
H1D3 H 0.3051 -0.1646 0.3749 0.213 Uiso 1 1 calc R . .
C8G1 C -0.3817(8) 0.0621(9) 0.4429(2) 0.120(2) Uani 1 1 d . . .
H8G4 H -0.4712 0.0234 0.4451 0.180 Uiso 1 1 calc R . .
H8G5 H -0.3221 0.0421 0.4707 0.180 Uiso 1 1 calc R . .
H8G6 H -0.3397 0.0331 0.4148 0.180 Uiso 1 1 calc R . .
C3G2 C 0.1997(7) -0.3397(6) 0.0991(3) 0.117(2) Uani 1 1 d . A .
H3G4 H 0.2405 -0.4062 0.1178 0.176 Uiso 1 1 calc R . .
H3G5 H 0.2724 -0.2930 0.0856 0.176 Uiso 1 1 calc R . .
H3G6 H 0.1376 -0.3722 0.0739 0.176 Uiso 1 1 calc R . .
O9 O -0.4594(7) 0.4324(5) 0.3740(2) 0.1314(18) Uani 1 1 d . . .
C8 C -0.5470(9) 0.3654(9) 0.3968(2) 0.118(3) Uani 1 1 d . . .
C2T C 0.1400(11) 0.1987(17) 0.5523(3) 0.183(6) Uani 1 1 d . . .
H2T1 H 0.2285 0.1838 0.5391 0.274 Uiso 1 1 calc R . .
H2T2 H 0.1537 0.2071 0.5864 0.274 Uiso 1 1 calc R . .
H2T3 H 0.0998 0.2731 0.5389 0.274 Uiso 1 1 calc R . .
O8 O -0.6465(10) 0.4065(10) 0.4152(3) 0.220(5) Uani 1 1 d . . .
C3T C 0.1086(16) -0.0328(14) 0.5480(3) 0.208(7) Uani 1 1 d . . .
H3T1 H 0.0377 -0.0949 0.5435 0.312 Uiso 1 1 calc R . .
H3T2 H 0.1512 -0.0383 0.5799 0.312 Uiso 1 1 calc R . .
H3T3 H 0.1785 -0.0450 0.5255 0.312 Uiso 1 1 calc R . .
C1D2 C 0.1207(13) -0.2036(10) 0.2954(5) 0.181(5) Uani 1 1 d . . .
H1D4 H 0.1154 -0.2698 0.3179 0.272 Uiso 1 1 calc R . .
H1D5 H 0.1893 -0.2229 0.2731 0.272 Uiso 1 1 calc R . .
H1D6 H 0.0310 -0.1926 0.2785 0.272 Uiso 1 1 calc R . .
O1W O -0.3342(11) 0.1398(7) 0.0364(3) 0.200(4) Uani 1 1 d . . .
C9 C -0.4911(18) 0.5633(11) 0.3696(6) 0.216(7) Uani 1 1 d . . .
H9A H -0.5417 0.5787 0.3395 0.324 Uiso 1 1 calc R . .
H9B H -0.4054 0.6095 0.3714 0.324 Uiso 1 1 calc R . .
H9C H -0.5471 0.5879 0.3952 0.324 Uiso 1 1 calc R . .
H2 H 0.126(2) 0.206(3) 0.2983(11) 0.028(7) Uiso 1 1 d D . .
H1A H 0.144(4) 0.124(4) 0.3685(13) 0.048(9) Uiso 1 1 d . . .
H6 H -0.403(2) -0.174(3) 0.0738(11) 0.031(7) Uiso 1 1 d D . .
H8 H -0.367(2) 0.191(3) 0.3526(13) 0.044(9) Uiso 1 1 d D . .
H3A H 0.115(4) -0.103(4) 0.0865(14) 0.048(9) Uiso 1 1 d . . .
H7G H -0.350(4) 0.197(3) 0.1868(12) 0.042(8) Uiso 1 1 d . . .
H7 H -0.592(2) 0.073(4) 0.1632(15) 0.056(11) Uiso 1 1 d D . .
H3 H -0.100(2) -0.057(5) 0.1334(16) 0.066(12) Uiso 1 1 d D . .
H1 H -0.095(3) 0.120(7) 0.410(2) 0.11(2) Uiso 1 1 d D . .
H2G H -0.129(5) 0.259(4) 0.2531(15) 0.057(10) Uiso 1 1 d . . .
H5 H -0.408(5) -0.280(2) -0.0117(18) 0.072(14) Uiso 1 1 d D . .
H8B H -0.307(7) 0.260(7) 0.430(2) 0.11(2) Uiso 1 1 d . . .
H3B H 0.181(5) -0.218(6) 0.150(2) 0.080(14) Uiso 1 1 d . . .
H7B1 H -0.605(4) 0.252(4) 0.2231(15) 0.057(10) Uiso 1 1 d D . .
H7B2 H -0.471(5) 0.326(5) 0.2422(18) 0.082(15) Uiso 1 1 d D . .
H7A1 H -0.519(5) 0.072(3) 0.2560(19) 0.086(15) Uiso 1 1 d D . .
H2A1 H -0.120(5) 0.091(5) 0.1888(18) 0.079(14) Uiso 1 1 d . . .
H2A2 H -0.002(4) 0.038(4) 0.2305(17) 0.064(11) Uiso 1 1 d . . .
H7A2 H -0.376(2) 0.148(6) 0.2762(19) 0.083(14) Uiso 1 1 d D . .
H7D H -0.436(4) 0.270(4) 0.1167(17) 0.059(10) Uiso 1 1 d . . .
H2D H -0.048(5) 0.443(5) 0.2274(18) 0.069(12) Uiso 1 1 d . . .
H2B1 H 0.136(5) 0.221(5) 0.2123(16) 0.067(12) Uiso 1 1 d . . .
H6B1 H -0.348(3) -0.229(5) 0.1534(18) 0.071(13) Uiso 1 1 d D . .
H6B2 H -0.500(5) -0.281(6) 0.144(2) 0.079(14) Uiso 1 1 d . . .
H6A H -0.601(5) -0.094(4) 0.1300(16) 0.059(11) Uiso 1 1 d . . .
H4A H -0.178(5) -0.338(3) -0.0022(17) 0.071(13) Uiso 1 1 d D . .
H2B2 H 0.014(5) 0.272(5) 0.1823(18) 0.068(12) Uiso 1 1 d . . .
H8A H -0.593(4) 0.192(5) 0.409(2) 0.095(18) Uiso 1 1 d D . .


_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
C4B C4G1 1.516(9) . ?
C4B C4G 1.527(9) . ?
C4B C4A 1.531(6) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C4B H4B3 0.9700 . ?
C4B H4B4 0.9700 . ?
C4D N4 1.486(6) . ?
C4D C4G 1.535(7) . ?
C4D C4G1 1.545(9) . ?
C4D H4D1 0.9700 . ?
C4D H4D2 0.9700 . ?
C4D H4D3 0.9700 . ?
C4D H4D4 0.9700 . ?
C4G H4B4 1.5372 . ?
C4G H4D4 1.5295 . ?
C4G H4G1 0.9700 . ?
C4G H4G2 0.9700 . ?
C4G1 H4G3 0.9700 . ?
C4G1 H4G4 0.9700 . ?
C6G C6D4 1.441(10) . ?
C6G C6D1 1.450(9) . ?
C6G C6D3 1.513(10) . ?
C6G C6D2 1.514(9) . ?
C6G C6B 1.534(5) . ?
C6G H6G 0.9800 . ?
C6G H6G1 0.9800 . ?
C6D1 H6G1 1.0293 . ?
C6D1 H6D1 0.9600 . ?
C6D1 H6D2 0.9600 . ?
C6D1 H6D3 0.9600 . ?
C6D2 H6D4 0.9600 . ?
C6D2 H6D5 0.9600 . ?
C6D2 H6D6 0.9600 . ?
C6D3 H6D7 0.9600 . ?
C6D3 H6D8 0.9600 . ?
C6D3 H6D9 0.9600 . ?
C6D4 H6DX 0.9600 . ?
C6D4 H6DY 0.9600 . ?
C6D4 H6DZ 0.9600 . ?
O2 C2 1.223(4) . ?
O6 C6 1.228(4) . ?
N3 C2 1.334(4) . ?
N3 C3A 1.457(4) . ?
N3 H3 0.88(2) . ?
O3 C3 1.221(4) . ?
N2 C1 1.323(5) . ?
N2 C2G 1.468(4) . ?
N2 H2 0.842(18) . ?
N8 C7 1.329(4) . ?
N8 C8A 1.464(5) . ?
N8 H8 0.853(19) . ?
O1 C1 1.231(4) . ?
N4 C3 1.331(4) . ?
N4 C4A 1.469(5) . ?
C1 C1A 1.520(5) . ?
O7 C7 1.212(4) . ?
N6 C5 1.339(5) . ?
N6 C6A 1.461(4) . ?
N6 H6 0.837(19) . ?
C6 N7 1.330(4) . ?
C6 C6A 1.517(5) . ?
N7 C7G 1.465(5) . ?
N7 H7 0.88(2) . ?
C2 C2A 1.523(4) . ?
C7 C7A 1.518(5) . ?
C3A C3 1.533(4) . ?
C3A C3B 1.536(6) . ?
C3A H3A 0.90(4) . ?
O4 C4 1.221(6) . ?
C8A C8 1.482(11) . ?
C8A C8B 1.534(6) . ?
C8A H8A 0.99(2) . ?
C6A C6B 1.531(6) . ?
C6A H6A 0.99(5) . ?
C7G C7D 1.529(5) . ?
C7G C7B 1.534(4) . ?
C7G H7G 0.90(4) . ?
C1A N1 1.442(5) . ?
C1A C1B 1.537(7) . ?
C1A H1A 0.93(4) . ?
C2A C2B 1.506(5) . ?
C2A H2A1 1.04(5) . ?
C2A H2A2 1.05(5) . ?
C4 N5 1.337(5) . ?
C4 C4A 1.511(6) . ?
C2D C2E2 1.511(6) . ?
C2D C2E1 1.522(7) . ?
C2D C2G 1.541(6) . ?
C2D H2D 0.94(5) . ?
O C0 1.350(6) . ?
O C4T 1.461(6) . ?
C2G C2B 1.541(4) . ?
C2G H2G 1.00(4) . ?
N5 C5A 1.438(6) . ?
N5 H5 0.87(2) . ?
C2B H2B1 0.95(5) . ?
C2B H2B2 0.97(5) . ?
C7B C7A 1.517(5) . ?
C7B H7B1 0.95(4) . ?
C7B H7B2 1.01(5) . ?
C4A H4A 1.00(2) . ?
C0 O0 1.184(5) . ?
C0 N1 1.345(5) . ?
C5 O5 1.224(6) . ?
C5 C5A 1.526(5) . ?
C3B C3G1 1.475(9) . ?
C3B C3G2 1.529(7) . ?
C3B H3B 0.89(6) . ?
N1 H1 0.86(2) . ?
C7A H7A1 0.99(2) . ?
C7A H7A2 0.97(2) . ?
C8B C8G2 1.541(8) . ?
C8B C8G1 1.541(12) . ?
C8B H8B 1.15(7) . ?
C6B H6B1 0.95(2) . ?
C6B H6B2 0.99(6) . ?
C7D C7E1 1.509(8) . ?
C7D C7E2 1.517(6) . ?
C7D H7D 0.93(5) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C2E1 H2E1 0.9600 . ?
C2E1 H2E2 0.9600 . ?
C2E1 H2E3 0.9600 . ?
C7E1 H7E1 0.9600 . ?
C7E1 H7E2 0.9600 . ?
C7E1 H7E3 0.9600 . ?
C3G1 H3G1 0.9600 . ?
C3G1 H3G2 0.9600 . ?
C3G1 H3G3 0.9600 . ?
C7E2 H7E4 0.9600 . ?
C7E2 H7E5 0.9600 . ?
C7E2 H7E6 0.9600 . ?
C2E2 H2E4 0.9600 . ?
C2E2 H2E5 0.9600 . ?
C2E2 H2E6 0.9600 . ?
C1G C1B 1.455(9) . ?
C1G C1D2 1.520(11) . ?
C1G C1D1 1.609(11) . ?
C1G H1G 0.9800 . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C4T C3T 1.507(15) . ?
C4T C1T 1.501(10) . ?
C4T C2T 1.501(16) . ?
C8G2 H8G1 0.9600 . ?
C8G2 H8G2 0.9600 . ?
C8G2 H8G3 0.9600 . ?
C1T H1T1 0.9600 . ?
C1T H1T2 0.9600 . ?
C1T H1T3 0.9600 . ?
C1D1 H1D1 0.9600 . ?
C1D1 H1D2 0.9600 . ?
C1D1 H1D3 0.9600 . ?
C8G1 H8G4 0.9600 . ?
C8G1 H8G5 0.9600 . ?
C8G1 H8G6 0.9600 . ?
C3G2 H3G4 0.9600 . ?
C3G2 H3G5 0.9600 . ?
C3G2 H3G6 0.9600 . ?
O9 C8 1.310(11) . ?
O9 C9 1.456(14) . ?
C8 O8 1.199(9) . ?
C2T H2T1 0.9600 . ?
C2T H2T2 0.9600 . ?
C2T H2T3 0.9600 . ?
C3T H3T1 0.9600 . ?
C3T H3T2 0.9600 . ?
C3T H3T3 0.9600 . ?
C1D2 H1D4 0.9600 . ?
C1D2 H1D5 0.9600 . ?
C1D2 H1D6 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
C4G1 C4B C4G 43.4(10) . . ?
C4G1 C4B C4A 106.2(6) . . ?
C4G C4B C4A 103.2(4) . . ?
C4G1 C4B H4B1 70.0 . . ?
C4G C4B H4B1 111.1 . . ?
C4A C4B H4B1 111.1 . . ?
C4G1 C4B H4B2 139.5 . . ?
C4G C4B H4B2 111.1 . . ?
C4A C4B H4B2 111.1 . . ?
H4B1 C4B H4B2 109.1 . . ?
C4G1 C4B H4B3 110.5 . . ?
C4G C4B H4B3 143.1 . . ?
C4A C4B H4B3 110.4 . . ?
H4B1 C4B H4B3 42.3 . . ?
H4B2 C4B H4B3 70.5 . . ?
C4G1 C4B H4B4 111.0 . . ?
C4G C4B H4B4 72.1 . . ?
C4A C4B H4B4 110.3 . . ?
H4B1 C4B H4B4 136.2 . . ?
H4B2 C4B H4B4 40.7 . . ?
H4B3 C4B H4B4 108.5 . . ?
N4 C4D C4G 102.4(5) . . ?
N4 C4D C4G1 101.0(7) . . ?
C4G C4D C4G1 42.8(10) . . ?
N4 C4D H4D1 111.3 . . ?
C4G C4D H4D1 111.3 . . ?
C4G1 C4D H4D1 72.4 . . ?
N4 C4D H4D2 111.3 . . ?
C4G C4D H4D2 111.3 . . ?
C4G1 C4D H4D2 143.6 . . ?
H4D1 C4D H4D2 109.2 . . ?
N4 C4D H4D3 111.5 . . ?
C4G C4D H4D3 142.0 . . ?
C4G1 C4D H4D3 111.8 . . ?
H4D1 C4D H4D3 40.5 . . ?
H4D2 C4D H4D3 72.1 . . ?
N4 C4D H4D4 111.8 . . ?
C4G C4D H4D4 71.2 . . ?
C4G1 C4D H4D4 111.2 . . ?
H4D1 C4D H4D4 135.0 . . ?
H4D2 C4D H4D4 41.2 . . ?
H4D3 C4D H4D4 109.4 . . ?
C4B C4G C4D 103.4(6) . . ?
C4B C4G H4B4 36.9 . . ?
C4D C4G H4B4 132.3 . . ?
C4B C4G H4D4 130.4 . . ?
C4D C4G H4D4 36.9 . . ?
H4B4 C4G H4D4 137.1 . . ?
C4B C4G H4G1 111.1 . . ?
C4D C4G H4G1 111.1 . . ?
H4B4 C4G H4G1 77.9 . . ?
H4D4 C4G H4G1 76.8 . . ?
C4B C4G H4G2 111.1 . . ?
C4D C4G H4G2 111.1 . . ?
H4B4 C4G H4G2 109.1 . . ?
H4D4 C4G H4G2 111.7 . . ?
H4G1 C4G H4G2 109.0 . . ?
C4B C4G1 C4D 103.5(7) . . ?
C4B C4G1 H4G3 111.1 . . ?
C4D C4G1 H4G3 111.1 . . ?
C4B C4G1 H4G4 111.1 . . ?
C4D C4G1 H4G4 111.1 . . ?
H4G3 C4G1 H4G4 109.0 . . ?
C6D4 C6G C6D1 121.4(9) . . ?
C6D4 C6G C6D3 120.4(10) . . ?
C6D1 C6G C6D3 55.9(9) . . ?
C6D4 C6G C6D2 59.1(10) . . ?
C6D1 C6G C6D2 120.0(7) . . ?
C6D3 C6G C6D2 73.3(10) . . ?
C6D4 C6G C6B 118.1(7) . . ?
C6D1 C6G C6B 115.7(5) . . ?
C6D3 C6G C6B 109.8(7) . . ?
C6D2 C6G C6B 109.6(5) . . ?
C6D4 C6G H6G 43.9 . . ?
C6D1 C6G H6G 103.0 . . ?
C6D3 C6G H6G 146.3 . . ?
C6D2 C6G H6G 103.0 . . ?
C6B C6G H6G 103.0 . . ?
C6D4 C6G H6G1 101.7 . . ?
C6D1 C6G H6G1 45.2 . . ?
C6D3 C6G H6G1 101.1 . . ?
C6D2 C6G H6G1 148.3 . . ?
C6B C6G H6G1 101.7 . . ?
H6G C6G H6G1 64.1 . . ?
C6G C6D1 H6G1 42.5 . . ?
C6G C6D1 H6D1 109.5 . . ?
H6G1 C6D1 H6D1 110.1 . . ?
C6G C6D1 H6D2 109.5 . . ?
H6G1 C6D1 H6D2 69.7 . . ?
H6D1 C6D1 H6D2 109.5 . . ?
C6G C6D1 H6D3 109.5 . . ?
H6G1 C6D1 H6D3 137.9 . . ?
H6D1 C6D1 H6D3 109.5 . . ?
H6D2 C6D1 H6D3 109.5 . . ?
C6G C6D2 H6D4 109.5 . . ?
C6G C6D2 H6D5 109.5 . . ?
H6D4 C6D2 H6D5 109.5 . . ?
C6G C6D2 H6D6 109.5 . . ?
H6D4 C6D2 H6D6 109.5 . . ?
H6D5 C6D2 H6D6 109.5 . . ?
C6G C6D3 H6D7 109.5 . . ?
C6G C6D3 H6D8 109.5 . . ?
H6D7 C6D3 H6D8 109.5 . . ?
C6G C6D3 H6D9 109.5 . . ?
H6D7 C6D3 H6D9 109.5 . . ?
H6D8 C6D3 H6D9 109.5 . . ?
C6G C6D4 H6DX 109.5 . . ?
C6G C6D4 H6DY 109.5 . . ?
H6DX C6D4 H6DY 109.5 . . ?
C6G C6D4 H6DZ 109.5 . . ?
H6DX C6D4 H6DZ 109.5 . . ?
H6DY C6D4 H6DZ 109.5 . . ?
C2 N3 C3A 122.5(3) . . ?
C2 N3 H3 121(3) . . ?
C3A N3 H3 116(3) . . ?
C1 N2 C2G 124.9(3) . . ?
C1 N2 H2 119(2) . . ?
C2G N2 H2 117(2) . . ?
C7 N8 C8A 120.1(3) . . ?
C7 N8 H8 123(2) . . ?
C8A N8 H8 115(2) . . ?
C3 N4 C4A 118.6(3) . . ?
C3 N4 C4D 128.7(3) . . ?
C4A N4 C4D 111.8(3) . . ?
O1 C1 N2 124.4(3) . . ?
O1 C1 C1A 120.3(3) . . ?
N2 C1 C1A 115.3(3) . . ?
C5 N6 C6A 122.0(3) . . ?
C5 N6 H6 127(2) . . ?
C6A N6 H6 110(2) . . ?
O6 C6 N7 122.6(3) . . ?
O6 C6 C6A 121.3(3) . . ?
N7 C6 C6A 116.1(3) . . ?
C6 N7 C7G 120.8(3) . . ?
C6 N7 H7 112(3) . . ?
C7G N7 H7 127(3) . . ?
O2 C2 N3 123.4(3) . . ?
O2 C2 C2A 121.6(3) . . ?
N3 C2 C2A 115.0(3) . . ?
O7 C7 N8 122.4(3) . . ?
O7 C7 C7A 121.3(3) . . ?
N8 C7 C7A 116.3(3) . . ?
N3 C3A C3 106.8(3) . . ?
N3 C3A C3B 111.6(3) . . ?
C3 C3A C3B 110.6(3) . . ?
N3 C3A H3A 104(3) . . ?
C3 C3A H3A 108(2) . . ?
C3B C3A H3A 115(3) . . ?
N8 C8A C8 111.7(5) . . ?
N8 C8A C8B 109.7(4) . . ?
C8 C8A C8B 112.5(5) . . ?
N8 C8A H8A 117(4) . . ?
C8 C8A H8A 104(4) . . ?
C8B C8A H8A 101(4) . . ?
N6 C6A C6 110.3(3) . . ?
N6 C6A C6B 108.0(3) . . ?
C6 C6A C6B 110.3(3) . . ?
N6 C6A H6A 113(3) . . ?
C6 C6A H6A 108(3) . . ?
C6B C6A H6A 107(3) . . ?
N7 C7G C7D 111.8(3) . . ?
N7 C7G C7B 109.6(3) . . ?
C7D C7G C7B 114.1(3) . . ?
N7 C7G H7G 106(2) . . ?
C7D C7G H7G 104(2) . . ?
C7B C7G H7G 111(2) . . ?
N1 C1A C1 107.8(3) . . ?
N1 C1A C1B 111.4(4) . . ?
C1 C1A C1B 109.2(4) . . ?
N1 C1A H1A 110(2) . . ?
C1 C1A H1A 105(2) . . ?
C1B C1A H1A 113(2) . . ?
C2B C2A C2 115.1(3) . . ?
C2B C2A H2A1 109(3) . . ?
C2 C2A H2A1 113(3) . . ?
C2B C2A H2A2 108(3) . . ?
C2 C2A H2A2 105(2) . . ?
H2A1 C2A H2A2 107(4) . . ?
O4 C4 N5 121.8(4) . . ?
O4 C4 C4A 120.9(4) . . ?
N5 C4 C4A 117.2(4) . . ?
C2E2 C2D C2E1 112.2(4) . . ?
C2E2 C2D C2G 110.2(4) . . ?
C2E1 C2D C2G 112.6(3) . . ?
C2E2 C2D H2D 109(3) . . ?
C2E1 C2D H2D 107(3) . . ?
C2G C2D H2D 105(3) . . ?
C0 O C4T 121.0(4) . . ?
N2 C2G C2D 111.1(3) . . ?
N2 C2G C2B 108.8(3) . . ?
C2D C2G C2B 113.3(3) . . ?
N2 C2G H2G 107(2) . . ?
C2D C2G H2G 104(2) . . ?
C2B C2G H2G 113(2) . . ?
C4 N5 C5A 120.9(5) . . ?
C4 N5 H5 117(3) . . ?
C5A N5 H5 121(3) . . ?
C2A C2B C2G 112.0(3) . . ?
C2A C2B H2B1 112(3) . . ?
C2G C2B H2B1 110(3) . . ?
C2A C2B H2B2 112(3) . . ?
C2G C2B H2B2 107(3) . . ?
H2B1 C2B H2B2 103(4) . . ?
O3 C3 N4 120.8(3) . . ?
O3 C3 C3A 119.5(3) . . ?
N4 C3 C3A 119.7(3) . . ?
C7A C7B C7G 113.2(3) . . ?
C7A C7B H7B1 109(3) . . ?
C7G C7B H7B1 109(2) . . ?
C7A C7B H7B2 106(3) . . ?
C7G C7B H7B2 112(3) . . ?
H7B1 C7B H7B2 107(3) . . ?
N4 C4A C4 108.5(3) . . ?
N4 C4A C4B 103.9(3) . . ?
C4 C4A C4B 112.8(4) . . ?
N4 C4A H4A 108(3) . . ?
C4 C4A H4A 115(3) . . ?
C4B C4A H4A 108(3) . . ?
O0 C0 N1 124.8(4) . . ?
O0 C0 O 126.5(4) . . ?
N1 C0 O 108.7(4) . . ?
O5 C5 N6 123.8(3) . . ?
O5 C5 C5A 119.8(4) . . ?
N6 C5 C5A 116.3(4) . . ?
C3G1 C3B C3A 113.9(4) . . ?
C3G1 C3B C3G2 111.5(6) . . ?
C3A C3B C3G2 110.7(4) . . ?
C3G1 C3B H3B 113(3) . . ?
C3A C3B H3B 101(4) . . ?
C3G2 C3B H3B 106(4) . . ?
C0 N1 C1A 120.9(4) . . ?
C0 N1 H1 125(5) . . ?
C1A N1 H1 114(4) . . ?
C7B C7A C7 111.2(3) . . ?
C7B C7A H7A1 106(3) . . ?
C7 C7A H7A1 109(3) . . ?
C7B C7A H7A2 109(3) . . ?
C7 C7A H7A2 105(3) . . ?
H7A1 C7A H7A2 116(5) . . ?
C8A C8B C8G2 110.5(5) . . ?
C8A C8B C8G1 109.2(5) . . ?
C8G2 C8B C8G1 112.6(7) . . ?
C8A C8B H8B 101(4) . . ?
C8G2 C8B H8B 105(4) . . ?
C8G1 C8B H8B 117(4) . . ?
C6A C6B C6G 117.2(3) . . ?
C6A C6B H6B1 116(3) . . ?
C6G C6B H6B1 102(3) . . ?
C6A C6B H6B2 104(3) . . ?
C6G C6B H6B2 110(3) . . ?
H6B1 C6B H6B2 108(4) . . ?
C7E1 C7D C7E2 112.1(5) . . ?
C7E1 C7D C7G 111.9(4) . . ?
C7E2 C7D C7G 112.7(4) . . ?
C7E1 C7D H7D 111(3) . . ?
C7E2 C7D H7D 107(3) . . ?
C7G C7D H7D 101(3) . . ?
N5 C5A C5 116.6(3) . . ?
N5 C5A H5A1 108.1 . . ?
C5 C5A H5A1 108.1 . . ?
N5 C5A H5A2 108.1 . . ?
C5 C5A H5A2 108.1 . . ?
H5A1 C5A H5A2 107.3 . . ?
C2D C2E1 H2E1 109.5 . . ?
C2D C2E1 H2E2 109.5 . . ?
H2E1 C2E1 H2E2 109.5 . . ?
C2D C2E1 H2E3 109.5 . . ?
H2E1 C2E1 H2E3 109.5 . . ?
H2E2 C2E1 H2E3 109.5 . . ?
C7D C7E1 H7E1 109.5 . . ?
C7D C7E1 H7E2 109.5 . . ?
H7E1 C7E1 H7E2 109.5 . . ?
C7D C7E1 H7E3 109.5 . . ?
H7E1 C7E1 H7E3 109.5 . . ?
H7E2 C7E1 H7E3 109.5 . . ?
C3B C3G1 H3G1 109.5 . . ?
C3B C3G1 H3G2 109.5 . . ?
H3G1 C3G1 H3G2 109.5 . . ?
C3B C3G1 H3G3 109.5 . . ?
H3G1 C3G1 H3G3 109.5 . . ?
H3G2 C3G1 H3G3 109.5 . . ?
C7D C7E2 H7E4 109.5 . . ?
C7D C7E2 H7E5 109.5 . . ?
H7E4 C7E2 H7E5 109.5 . . ?
C7D C7E2 H7E6 109.5 . . ?
H7E4 C7E2 H7E6 109.5 . . ?
H7E5 C7E2 H7E6 109.5 . . ?
C2D C2E2 H2E4 109.5 . . ?
C2D C2E2 H2E5 109.5 . . ?
H2E4 C2E2 H2E5 109.5 . . ?
C2D C2E2 H2E6 109.5 . . ?
H2E4 C2E2 H2E6 109.5 . . ?
H2E5 C2E2 H2E6 109.5 . . ?
C1B C1G C1D2 111.0(8) . . ?
C1B C1G C1D1 110.8(6) . . ?
C1D2 C1G C1D1 110.9(7) . . ?
C1B C1G H1G 108.0 . . ?
C1D2 C1G H1G 108.0 . . ?
C1D1 C1G H1G 108.0 . . ?
C1G C1B C1A 116.1(5) . . ?
C1G C1B H1B1 108.3 . . ?
C1A C1B H1B1 108.3 . . ?
C1G C1B H1B2 108.3 . . ?
C1A C1B H1B2 108.3 . . ?
H1B1 C1B H1B2 107.4 . . ?
O C4T C3T 109.5(7) . . ?
O C4T C1T 103.0(5) . . ?
C3T C4T C1T 113.8(10) . . ?
O C4T C2T 108.8(7) . . ?
C3T C4T C2T 114.7(9) . . ?
C1T C4T C2T 106.4(9) . . ?
C8B C8G2 H8G1 109.5 . . ?
C8B C8G2 H8G2 109.5 . . ?
H8G1 C8G2 H8G2 109.5 . . ?
C8B C8G2 H8G3 109.5 . . ?
H8G1 C8G2 H8G3 109.5 . . ?
H8G2 C8G2 H8G3 109.5 . . ?
C4T C1T H1T1 109.5 . . ?
C4T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C4T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C1G C1D1 H1D1 109.5 . . ?
C1G C1D1 H1D2 109.5 . . ?
H1D1 C1D1 H1D2 109.5 . . ?
C1G C1D1 H1D3 109.5 . . ?
H1D1 C1D1 H1D3 109.5 . . ?
H1D2 C1D1 H1D3 109.5 . . ?
C8B C8G1 H8G4 109.5 . . ?
C8B C8G1 H8G5 109.5 . . ?
H8G4 C8G1 H8G5 109.5 . . ?
C8B C8G1 H8G6 109.5 . . ?
H8G4 C8G1 H8G6 109.5 . . ?
H8G5 C8G1 H8G6 109.5 . . ?
C3B C3G2 H3G4 109.5 . . ?
C3B C3G2 H3G5 109.5 . . ?
H3G4 C3G2 H3G5 109.5 . . ?
C3B C3G2 H3G6 109.5 . . ?
H3G4 C3G2 H3G6 109.5 . . ?
H3G5 C3G2 H3G6 109.5 . . ?
C8 O9 C9 116.5(11) . . ?
O8 C8 O9 123.8(10) . . ?
O8 C8 C8A 123.5(10) . . ?
O9 C8 C8A 112.7(6) . . ?
C4T C2T H2T1 109.5 . . ?
C4T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C4T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
C4T C3T H3T1 109.5 . . ?
C4T C3T H3T2 109.5 . . ?
H3T1 C3T H3T2 109.5 . . ?
C4T C3T H3T3 109.5 . . ?
H3T1 C3T H3T3 109.5 . . ?
H3T2 C3T H3T3 109.5 . . ?
C1G C1D2 H1D4 109.5 . . ?
C1G C1D2 H1D5 109.5 . . ?
H1D4 C1D2 H1D5 109.5 . . ?
C1G C1D2 H1D6 109.5 . . ?
H1D4 C1D2 H1D6 109.5 . . ?
H1D5 C1D2 H1D6 109.5 . . ?
O9 C9 H9A 109.5 . . ?
O9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O9 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4G1 C4B C4G C4D -60.4(8) . . . . ?
C4A C4B C4G C4D 39.4(8) . . . . ?
N4 C4D C4G C4B -33.3(9) . . . . ?
C4G1 C4D C4G C4B 59.5(8) . . . . ?
C4G C4B C4G1 C4D 59.8(9) . . . . ?
C4A C4B C4G1 C4D -32.4(16) . . . . ?
N4 C4D C4G1 C4B 36.2(15) . . . . ?
C4G C4D C4G1 C4B -60.3(8) . . . . ?
C4G C4D N4 C3 -153.7(7) . . . . ?
C4G1 C4D N4 C3 162.6(10) . . . . ?
C4G C4D N4 C4A 15.2(8) . . . . ?
C4G1 C4D N4 C4A -28.5(10) . . . . ?
C2G N2 C1 O1 -4.2(6) . . . . ?
C2G N2 C1 C1A 172.5(3) . . . . ?
O6 C6 N7 C7G -1.5(5) . . . . ?
C6A C6 N7 C7G 176.2(3) . . . . ?
C3A N3 C2 O2 7.8(6) . . . . ?
C3A N3 C2 C2A -170.0(3) . . . . ?
C8A N8 C7 O7 -3.6(7) . . . . ?
C8A N8 C7 C7A 176.7(4) . . . . ?
C2 N3 C3A C3 -167.1(3) . . . . ?
C2 N3 C3A C3B 72.0(5) . . . . ?
C7 N8 C8A C8 -67.4(7) . . . . ?
C7 N8 C8A C8B 167.1(5) . . . . ?
C5 N6 C6A C6 -78.3(4) . . . . ?
C5 N6 C6A C6B 161.0(4) . . . . ?
O6 C6 C6A N6 -47.8(4) . . . . ?
N7 C6 C6A N6 134.5(3) . . . . ?
O6 C6 C6A C6B 71.5(4) . . . . ?
N7 C6 C6A C6B -106.2(3) . . . . ?
C6 N7 C7G C7D 86.3(4) . . . . ?
C6 N7 C7G C7B -146.1(3) . . . . ?
O1 C1 C1A N1 -38.4(5) . . . . ?
N2 C1 C1A N1 144.7(4) . . . . ?
O1 C1 C1A C1B 82.7(5) . . . . ?
N2 C1 C1A C1B -94.2(4) . . . . ?
O2 C2 C2A C2B 39.3(5) . . . . ?
N3 C2 C2A C2B -142.8(3) . . . . ?
C1 N2 C2G C2D 105.9(4) . . . . ?
C1 N2 C2G C2B -128.8(3) . . . . ?
C2E2 C2D C2G N2 -66.3(4) . . . . ?
C2E1 C2D C2G N2 59.8(4) . . . . ?
C2E2 C2D C2G C2B 170.9(4) . . . . ?
C2E1 C2D C2G C2B -63.0(4) . . . . ?
O4 C4 N5 C5A -5.3(5) . . . . ?
C4A C4 N5 C5A 174.5(3) . . . . ?
C2 C2A C2B C2G -166.2(3) . . . . ?
N2 C2G C2B C2A 71.8(4) . . . . ?
C2D C2G C2B C2A -164.1(3) . . . . ?
C4A N4 C3 O3 1.9(6) . . . . ?
C4D N4 C3 O3 170.1(6) . . . . ?
C4A N4 C3 C3A 179.6(4) . . . . ?
C4D N4 C3 C3A -12.2(8) . . . . ?
N3 C3A C3 O3 -40.6(4) . . . . ?
C3B C3A C3 O3 81.0(4) . . . . ?
N3 C3A C3 N4 141.7(3) . . . . ?
C3B C3A C3 N4 -96.7(4) . . . . ?
N7 C7G C7B C7A 63.0(4) . . . . ?
C7D C7G C7B C7A -170.7(3) . . . . ?
C3 N4 C4A C4 58.9(5) . . . . ?
C4D N4 C4A C4 -111.2(5) . . . . ?
C3 N4 C4A C4B 179.1(5) . . . . ?
C4D N4 C4A C4B 9.0(7) . . . . ?
O4 C4 C4A N4 41.5(5) . . . . ?
N5 C4 C4A N4 -138.3(3) . . . . ?
O4 C4 C4A C4B -73.1(5) . . . . ?
N5 C4 C4A C4B 107.1(5) . . . . ?
C4G1 C4B C4A N4 15.1(12) . . . . ?
C4G C4B C4A N4 -29.7(7) . . . . ?
C4G1 C4B C4A C4 132.4(11) . . . . ?
C4G C4B C4A C4 87.6(6) . . . . ?
C4T O C0 O0 -3.9(11) . . . . ?
C4T O C0 N1 179.4(7) . . . . ?
C6A N6 C5 O5 -2.2(7) . . . . ?
C6A N6 C5 C5A -178.0(4) . . . . ?
N3 C3A C3B C3G1 61.3(5) . . . . ?
C3 C3A C3B C3G1 -57.5(5) . . . . ?
N3 C3A C3B C3G2 -172.2(4) . . . . ?
C3 C3A C3B C3G2 69.1(5) . . . . ?
O0 C0 N1 C1A 7.9(10) . . . . ?
O C0 N1 C1A -175.3(5) . . . . ?
C1 C1A N1 C0 -156.3(5) . . . . ?
C1B C1A N1 C0 84.0(6) . . . . ?
C7G C7B C7A C7 -179.9(3) . . . . ?
O7 C7 C7A C7B 54.3(5) . . . . ?
N8 C7 C7A C7B -125.9(4) . . . . ?
N8 C8A C8B C8G2 173.2(7) . . . . ?
C8 C8A C8B C8G2 48.2(9) . . . . ?
N8 C8A C8B C8G1 -62.5(6) . . . . ?
C8 C8A C8B C8G1 172.5(6) . . . . ?
N6 C6A C6B C6G 177.6(4) . . . . ?
C6 C6A C6B C6G 56.9(5) . . . . ?
C6D4 C6G C6B C6A 63.7(11) . . . . ?
C6D1 C6G C6B C6A -92.1(7) . . . . ?
C6D3 C6G C6B C6A -152.9(10) . . . . ?
C6D2 C6G C6B C6A 128.4(7) . . . . ?
N7 C7G C7D C7E1 -155.9(4) . . . . ?
C7B C7G C7D C7E1 78.9(4) . . . . ?
N7 C7G C7D C7E2 76.7(4) . . . . ?
C7B C7G C7D C7E2 -48.5(5) . . . . ?
C4 N5 C5A C5 -83.2(6) . . . . ?
O5 C5 C5A N5 176.1(5) . . . . ?
N6 C5 C5A N5 -7.9(7) . . . . ?
C1D2 C1G C1B C1A -158.0(7) . . . . ?
C1D1 C1G C1B C1A 78.4(7) . . . . ?
N1 C1A C1B C1G -154.1(5) . . . . ?
C1 C1A C1B C1G 87.0(6) . . . . ?
C0 O C4T C3T -58.8(11) . . . . ?
C0 O C4T C1T 179.8(8) . . . . ?
C0 O C4T C2T 67.3(9) . . . . ?
C9 O9 C8 O8 -2.6(14) . . . . ?
C9 O9 C8 C8A 178.5(9) . . . . ?
N8 C8A C8 O8 141.8(8) . . . . ?
C8B C8A C8 O8 -94.2(10) . . . . ?
N8 C8A C8 O9 -39.2(8) . . . . ?
C8B C8A C8 O9 84.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        71.45
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_GGDG4
_database_code_depnum_ccdc_archive 'CCDC 1038824'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 t-Butyloxycarbonyl-[R-gamma-Leucyl]2-R-delta-Leucyl-R-gamma-Leucyl-methyl ester     
;
_chemical_name_common            
Boc-[Gamma-R-Leu]2-Delta-R-Leu-Gamma-R-Leu-OMe
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H74 N4 O7'
_chemical_formula_sum            'C39 H74 N4 O7'
_chemical_formula_weight         711.02

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   5.0768(11)
_cell_length_b                   8.924(2)
_cell_length_c                   25.120(6)
_cell_angle_alpha                98.670(13)
_cell_angle_beta                 94.399(14)
_cell_angle_gamma                99.374(14)
_cell_volume                     1104.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'rectangular block'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Axs Kappa ApexII CCD with Mo source'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21539
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         30.14
_reflns_number_total             6488
_reflns_number_gt                2976
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       ?
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXD (Schneider and Sheldrick, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1215P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_number_reflns         6488
_refine_ls_number_parameters     535
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.2308
_refine_ls_wR_factor_gt          0.1818
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.996
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N4 N 0.9339(7) 0.0827(5) 0.66591(15) 0.0536(9) Uani 1 1 d D . .
O3 O 0.5012(6) 0.0594(5) 0.67934(15) 0.0731(10) Uani 1 1 d . . .
N3 N 0.8091(7) 0.1946(5) 0.90405(14) 0.0535(9) Uani 1 1 d D . .
C3D C 0.7752(9) 0.2723(5) 0.85668(17) 0.0501(10) Uani 1 1 d . . .
O2 O 0.3773(7) 0.1575(5) 0.91951(16) 0.0819(12) Uani 1 1 d . . .
C3 C 0.7271(9) 0.0331(5) 0.69116(19) 0.0516(10) Uani 1 1 d . . .
O1 O 1.0312(6) -0.0285(4) 1.09785(15) 0.0710(10) Uani 1 1 d . . .
C2 C 0.6105(8) 0.1439(6) 0.93138(18) 0.0545(11) Uani 1 1 d . . .
N2 N 0.5846(7) -0.0709(4) 1.07739(16) 0.0507(9) Uani 1 1 d D . .
C1G C 0.9205(10) 0.3673(6) 1.21447(18) 0.0558(11) Uani 1 1 d . . .
N1 N 0.9536(7) 0.3108(5) 1.26579(15) 0.0612(11) Uani 1 1 d D . .
C4G C 0.9262(9) 0.1810(6) 0.6243(2) 0.0558(11) Uani 1 1 d . . .
O0 O 0.5273(6) 0.2966(5) 1.28521(15) 0.0822(12) Uani 1 1 d . . .
C2G C 0.5798(9) -0.1677(6) 1.02485(19) 0.0547(11) Uani 1 1 d . . .
O O 0.8520(6) 0.2478(6) 1.34388(15) 0.0879(14) Uani 1 1 d . . .
C2A C 0.6882(9) 0.0679(6) 0.9784(2) 0.0574(11) Uani 1 1 d . . .
H2A1 H 0.8689 0.0469 0.9761 0.069 Uiso 1 1 calc R . .
H2A2 H 0.6884 0.1380 1.0119 0.069 Uiso 1 1 calc R . .
C3G C 0.8677(10) 0.1834(6) 0.80840(19) 0.0551(11) Uani 1 1 d . . .
C2B C 0.5002(10) -0.0803(6) 0.9796(2) 0.0608(12) Uani 1 1 d . . .
H2B1 H 0.4916 -0.1469 0.9450 0.073 Uiso 1 1 calc R . .
H2B2 H 0.3218 -0.0576 0.9839 0.073 Uiso 1 1 calc R . .
C3E C 0.9197(10) 0.4386(6) 0.8714(2) 0.0631(12) Uani 1 1 d . . .
H3E1 H 1.1076 0.4384 0.8818 0.076 Uiso 1 1 calc R . .
H3E2 H 0.8470 0.4867 0.9029 0.076 Uiso 1 1 calc R . .
C3A C 0.7787(11) -0.0536(6) 0.73689(19) 0.0584(12) Uani 1 1 d D . .
C1B C 0.9658(11) 0.2480(6) 1.1674(2) 0.0586(12) Uani 1 1 d . . .
C4D C 1.0218(13) 0.3469(7) 0.6505(3) 0.0756(15) Uani 1 1 d . . .
C3B C 0.6995(10) 0.0255(6) 0.7891(2) 0.0576(12) Uani 1 1 d . . .
C4B C 1.0882(9) 0.1290(6) 0.5793(2) 0.0573(12) Uani 1 1 d . . .
H4B1 H 1.2750 0.1429 0.5937 0.069 Uiso 1 1 calc R . .
H4B2 H 1.0772 0.1938 0.5518 0.069 Uiso 1 1 calc R . .
C0 C 0.7587(9) 0.2859(7) 1.29655(18) 0.0636(13) Uani 1 1 d . . .
C1 C 0.8068(8) -0.0071(6) 1.10898(17) 0.0507(10) Uani 1 1 d . . .
C1A C 0.7745(9) 0.0952(6) 1.16053(19) 0.0569(11) Uani 1 1 d . . .
H1A1 H 0.8095 0.0440 1.1911 0.068 Uiso 1 1 calc R . .
H1A2 H 0.5912 0.1135 1.1599 0.068 Uiso 1 1 calc R . .
C4T C 0.6699(10) 0.2081(9) 1.3843(2) 0.0827(19) Uani 1 1 d . . .
C4A C 0.9953(12) -0.0372(7) 0.5533(2) 0.0728(14) Uani 1 1 d . . .
H4A1 H 0.9880 -0.1012 0.5813 0.087 Uiso 1 1 calc R . .
H4A2 H 0.8152 -0.0488 0.5355 0.087 Uiso 1 1 calc R . .
O4 O 1.3582(11) -0.0161(6) 0.4993(2) 0.1070(16) Uani 1 1 d . . .
C2D C 0.3865(11) -0.3204(6) 1.0197(2) 0.0662(13) Uani 1 1 d . . .
H2D1 H 0.2219 -0.2988 1.0339 0.079 Uiso 1 1 calc R . .
H2D2 H 0.3423 -0.3610 0.9814 0.079 Uiso 1 1 calc R . .
C4 C 1.1712(13) -0.0910(7) 0.5138(2) 0.0710(14) Uani 1 1 d . . .
O5 O 1.0976(13) -0.2401(6) 0.4950(3) 0.134(2) Uani 1 1 d . . .
C3F C 0.9019(13) 0.5392(8) 0.8268(3) 0.0908(19) Uani 1 1 d . . .
H3F H 1.0105 0.5013 0.7988 0.109 Uiso 1 1 calc R . .
C1D C 1.1045(11) 0.5188(6) 1.2142(2) 0.0715(14) Uani 1 1 d . . .
C4E C 1.0274(14) 0.4708(8) 0.6145(3) 0.0837(17) Uani 1 1 d . . .
C3Y2 C 0.6279(16) 0.5266(11) 0.7997(4) 0.121(3) Uani 1 1 d . . .
H3Y1 H 0.6333 0.5897 0.7719 0.181 Uiso 1 1 calc R . .
H3Y2 H 0.5125 0.5605 0.8258 0.181 Uiso 1 1 calc R . .
H3Y3 H 0.5601 0.4212 0.7838 0.181 Uiso 1 1 calc R . .
C2T C 0.4631(15) 0.0706(9) 1.3619(3) 0.096(2) Uani 1 1 d . . .
H2T1 H 0.3449 0.0956 1.3342 0.144 Uiso 1 1 calc R . .
H2T2 H 0.3618 0.0392 1.3903 0.144 Uiso 1 1 calc R . .
H2T3 H 0.5491 -0.0117 1.3468 0.144 Uiso 1 1 calc R . .
C3T C 0.5503(15) 0.3485(10) 1.4057(3) 0.106(2) Uani 1 1 d . . .
H3T1 H 0.6924 0.4332 1.4200 0.160 Uiso 1 1 calc R . .
H3T2 H 0.4404 0.3249 1.4339 0.160 Uiso 1 1 calc R . .
H3T3 H 0.4428 0.3758 1.3768 0.160 Uiso 1 1 calc R . .
C2F1 C 0.267(2) -0.5895(9) 1.0385(4) 0.123(3) Uani 1 1 d . . .
H2F1 H 0.1662 -0.6050 1.0036 0.185 Uiso 1 1 calc R . .
H2F2 H 0.1476 -0.5824 1.0662 0.185 Uiso 1 1 calc R . .
H2F3 H 0.3584 -0.6747 1.0410 0.185 Uiso 1 1 calc R . .
C1E C 1.029(2) 0.6622(10) 1.2422(4) 0.128(3) Uani 1 1 d D . .
H1E H 0.8448 0.6626 1.2274 0.154 Uiso 1 1 calc R . .
C2E C 0.4723(19) -0.4409(8) 1.0458(4) 0.118(3) Uani 1 1 d D . .
H2E H 0.6061 -0.4727 1.0224 0.141 Uiso 1 1 calc R . .
C4F1 C 0.7593(16) 0.4676(11) 0.5853(5) 0.127(3) Uani 1 1 d . . .
H4F1 H 0.7725 0.5463 0.5629 0.190 Uiso 1 1 calc R . .
H4F2 H 0.6332 0.4857 0.6111 0.190 Uiso 1 1 calc R . .
H4F3 H 0.6994 0.3687 0.5630 0.190 Uiso 1 1 calc R . .
C1F1 C 1.204(3) 0.8052(10) 1.2275(5) 0.163(5) Uani 1 1 d D . .
H1F1 H 1.2037 0.7941 1.1889 0.244 Uiso 1 1 calc R . .
H1F2 H 1.3839 0.8153 1.2439 0.244 Uiso 1 1 calc R . .
H1F3 H 1.1319 0.8955 1.2405 0.244 Uiso 1 1 calc R . .
C1T C 0.8573(15) 0.1710(17) 1.4278(4) 0.167(6) Uani 1 1 d . . .
H1T1 H 0.9882 0.2611 1.4424 0.251 Uiso 1 1 calc R . .
H1T2 H 0.9466 0.0901 1.4127 0.251 Uiso 1 1 calc R . .
H1T3 H 0.7568 0.1382 1.4561 0.251 Uiso 1 1 calc R . .
C3Y1 C 1.033(2) 0.7068(8) 0.8488(4) 0.124(3) Uani 1 1 d . . .
H3Y4 H 1.2122 0.7097 0.8648 0.186 Uiso 1 1 calc R . .
H3Y5 H 0.9299 0.7500 0.8757 0.186 Uiso 1 1 calc R . .
H3Y6 H 1.0391 0.7654 0.8197 0.186 Uiso 1 1 calc R . .
C4F2 C 1.137(2) 0.6290(9) 0.6503(5) 0.145(4) Uani 1 1 d . . .
H4F4 H 1.1433 0.7086 0.6284 0.217 Uiso 1 1 calc R . .
H4F5 H 1.3147 0.6290 0.6665 0.217 Uiso 1 1 calc R . .
H4F6 H 1.0217 0.6474 0.6782 0.217 Uiso 1 1 calc R . .
C5 C 1.267(3) -0.3068(13) 0.4576(5) 0.172(5) Uani 1 1 d . . .
H5A H 1.1962 -0.4144 0.4462 0.258 Uiso 1 1 calc R . .
H5B H 1.4454 -0.2945 0.4751 0.258 Uiso 1 1 calc R . .
H5C H 1.2706 -0.2556 0.4266 0.258 Uiso 1 1 calc R . .
C2F2 C 0.629(3) -0.4085(13) 1.0995(5) 0.209(8) Uani 1 1 d D . .
H2F4 H 0.6682 -0.5031 1.1094 0.313 Uiso 1 1 calc R . .
H2F5 H 0.5277 -0.3615 1.1259 0.313 Uiso 1 1 calc R . .
H2F6 H 0.7945 -0.3399 1.0982 0.313 Uiso 1 1 calc R . .
C1F2 C 1.023(4) 0.6708(15) 1.3031(5) 0.219(8) Uani 1 1 d D . .
H1F4 H 0.9672 0.7646 1.3179 0.329 Uiso 1 1 calc R . .
H1F5 H 1.1997 0.6688 1.3195 0.329 Uiso 1 1 calc R . .
H1F6 H 0.8999 0.5844 1.3102 0.329 Uiso 1 1 calc R . .
H3 H 0.967(5) 0.182(5) 0.9161(17) 0.045(11) Uiso 1 1 d D . .
H2G H 0.746(11) -0.200(5) 1.019(2) 0.058(13) Uiso 1 1 d . . .
H3D H 0.571(9) 0.269(5) 0.8492(17) 0.044(11) Uiso 1 1 d . . .
H2 H 0.441(6) -0.046(5) 1.0909(17) 0.048(12) Uiso 1 1 d D . .
H1 H 1.108(6) 0.300(6) 1.280(2) 0.068(15) Uiso 1 1 d D . .
H4 H 1.093(5) 0.068(5) 0.6748(18) 0.050(12) Uiso 1 1 d D . .
H1B1 H 0.939(9) 0.293(5) 1.132(2) 0.057(13) Uiso 1 1 d . . .
H1B2 H 1.127(16) 0.247(9) 1.177(3) 0.11(2) Uiso 1 1 d . . .
H4G H 0.732(11) 0.162(6) 0.604(2) 0.073(15) Uiso 1 1 d . . .
H3B2 H 0.481(12) 0.030(6) 0.786(2) 0.073(15) Uiso 1 1 d . . .
H1G H 0.728(9) 0.381(4) 1.2105(16) 0.038(10) Uiso 1 1 d . . .
H3B1 H 0.727(15) -0.037(9) 0.816(3) 0.11(2) Uiso 1 1 d . . .
H3G1 H 1.056(11) 0.172(5) 0.817(2) 0.056(13) Uiso 1 1 d . . .
H3G2 H 0.871(11) 0.244(6) 0.776(3) 0.075(15) Uiso 1 1 d . . .
H4D1 H 0.930(14) 0.389(8) 0.683(3) 0.10(2) Uiso 1 1 d . . .
H4E H 1.159(12) 0.450(7) 0.592(2) 0.070(16) Uiso 1 1 d . . .
H4D2 H 1.214(12) 0.361(6) 0.668(2) 0.068(14) Uiso 1 1 d . . .
H3A2 H 0.662(9) -0.154(3) 0.726(2) 0.066(15) Uiso 1 1 d D . .
H3A1 H 0.975(5) -0.050(8) 0.739(3) 0.10(2) Uiso 1 1 d D . .
H1D2 H 1.299(14) 0.527(8) 1.239(3) 0.10(2) Uiso 1 1 d . . .
H1D1 H 1.101(11) 0.526(6) 1.170(2) 0.074(15) Uiso 1 1 d . . .


_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
N4 C3 1.318(6) . ?
N4 C4G 1.464(6) . ?
N4 H4 0.85(2) . ?
O3 C3 1.231(5) . ?
N3 C2 1.320(6) . ?
N3 C3D 1.477(5) . ?
N3 H3 0.865(19) . ?
C3D C3G 1.496(7) . ?
C3D C3E 1.522(7) . ?
C3D H3D 1.04(4) . ?
O2 C2 1.228(5) . ?
C3 C3A 1.508(6) . ?
O1 C1 1.231(5) . ?
C2 C2A 1.506(6) . ?
N2 C1 1.320(6) . ?
N2 C2G 1.461(6) . ?
N2 H2 0.88(2) . ?
C1G N1 1.461(6) . ?
C1G C1D 1.514(8) . ?
C1G C1B 1.525(7) . ?
C1G H1G 1.01(4) . ?
N1 C0 1.313(6) . ?
N1 H1 0.86(2) . ?
C4G C4B 1.510(7) . ?
C4G C4D 1.511(8) . ?
C4G H4G 1.05(6) . ?
O0 C0 1.210(5) . ?
C2G C2D 1.526(7) . ?
C2G C2B 1.538(7) . ?
C2G H2G 0.95(6) . ?
O C0 1.357(6) . ?
O C4T 1.469(7) . ?
C2A C2B 1.505(7) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3G C3B 1.513(7) . ?
C3G H3G1 0.99(5) . ?
C3G H3G2 1.04(6) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3E C3F 1.545(8) . ?
C3E H3E1 0.9700 . ?
C3E H3E2 0.9700 . ?
C3A C3B 1.507(7) . ?
C3A H3A2 0.98(2) . ?
C3A H3A1 0.99(2) . ?
C1B C1A 1.518(7) . ?
C1B H1B1 1.04(5) . ?
C1B H1B2 0.84(8) . ?
C4D C4E 1.528(9) . ?
C4D H4D1 1.02(8) . ?
C4D H4D2 1.02(6) . ?
C3B H3B2 1.11(6) . ?
C3B H3B1 0.96(9) . ?
C4B C4A 1.510(8) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C1 C1A 1.504(7) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C4T C2T 1.485(10) . ?
C4T C1T 1.503(9) . ?
C4T C3T 1.523(11) . ?
C4A C4 1.465(9) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
O4 C4 1.183(8) . ?
C2D C2E 1.448(9) . ?
C2D H2D1 0.9700 . ?
C2D H2D2 0.9700 . ?
C4 O5 1.325(8) . ?
O5 C5 1.447(11) . ?
C3F C3Y2 1.480(9) . ?
C3F C3Y1 1.535(10) . ?
C3F H3F 0.9800 . ?
C1D C1E 1.486(11) . ?
C1D H1D2 1.11(7) . ?
C1D H1D1 1.12(6) . ?
C4E C4F1 1.490(10) . ?
C4E C4F2 1.548(12) . ?
C4E H4E 0.93(6) . ?
C3Y2 H3Y1 0.9600 . ?
C3Y2 H3Y2 0.9600 . ?
C3Y2 H3Y3 0.9600 . ?
C2T H2T1 0.9600 . ?
C2T H2T2 0.9600 . ?
C2T H2T3 0.9600 . ?
C3T H3T1 0.9600 . ?
C3T H3T2 0.9600 . ?
C3T H3T3 0.9600 . ?
C2F1 C2E 1.524(11) . ?
C2F1 H2F1 0.9600 . ?
C2F1 H2F2 0.9600 . ?
C2F1 H2F3 0.9600 . ?
C1E C1F2 1.523(13) . ?
C1E C1F1 1.541(13) . ?
C1E H1E 0.9800 . ?
C2E C2F2 1.478(8) . ?
C2E H2E 0.9800 . ?
C4F1 H4F1 0.9600 . ?
C4F1 H4F2 0.9600 . ?
C4F1 H4F3 0.9600 . ?
C1F1 H1F1 0.9600 . ?
C1F1 H1F2 0.9600 . ?
C1F1 H1F3 0.9600 . ?
C1T H1T1 0.9600 . ?
C1T H1T2 0.9600 . ?
C1T H1T3 0.9600 . ?
C3Y1 H3Y4 0.9600 . ?
C3Y1 H3Y5 0.9600 . ?
C3Y1 H3Y6 0.9600 . ?
C4F2 H4F4 0.9600 . ?
C4F2 H4F5 0.9600 . ?
C4F2 H4F6 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C2F2 H2F4 0.9600 . ?
C2F2 H2F5 0.9600 . ?
C2F2 H2F6 0.9600 . ?
C1F2 H1F4 0.9600 . ?
C1F2 H1F5 0.9600 . ?
C1F2 H1F6 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
C3 N4 C4G 124.7(4) . . ?
C3 N4 H4 123(3) . . ?
C4G N4 H4 112(3) . . ?
C2 N3 C3D 124.0(3) . . ?
C2 N3 H3 116(3) . . ?
C3D N3 H3 120(3) . . ?
N3 C3D C3G 109.8(4) . . ?
N3 C3D C3E 108.7(4) . . ?
C3G C3D C3E 114.1(4) . . ?
N3 C3D H3D 106(2) . . ?
C3G C3D H3D 108(2) . . ?
C3E C3D H3D 110(2) . . ?
O3 C3 N4 122.0(4) . . ?
O3 C3 C3A 120.6(4) . . ?
N4 C3 C3A 117.3(4) . . ?
O2 C2 N3 122.6(4) . . ?
O2 C2 C2A 121.8(4) . . ?
N3 C2 C2A 115.6(4) . . ?
C1 N2 C2G 123.8(4) . . ?
C1 N2 H2 113(3) . . ?
C2G N2 H2 124(3) . . ?
N1 C1G C1D 112.6(4) . . ?
N1 C1G C1B 110.8(4) . . ?
C1D C1G C1B 109.7(4) . . ?
N1 C1G H1G 105(2) . . ?
C1D C1G H1G 110(2) . . ?
C1B C1G H1G 109(2) . . ?
C0 N1 C1G 123.4(4) . . ?
C0 N1 H1 115(4) . . ?
C1G N1 H1 121(4) . . ?
N4 C4G C4B 110.1(4) . . ?
N4 C4G C4D 109.0(4) . . ?
C4B C4G C4D 113.0(4) . . ?
N4 C4G H4G 110(3) . . ?
C4B C4G H4G 101(3) . . ?
C4D C4G H4G 113(3) . . ?
N2 C2G C2D 112.2(4) . . ?
N2 C2G C2B 109.4(4) . . ?
C2D C2G C2B 109.7(4) . . ?
N2 C2G H2G 113(3) . . ?
C2D C2G H2G 102(3) . . ?
C2B C2G H2G 110(3) . . ?
C0 O C4T 121.1(4) . . ?
C2B C2A C2 112.3(4) . . ?
C2B C2A H2A1 109.2 . . ?
C2 C2A H2A1 109.2 . . ?
C2B C2A H2A2 109.2 . . ?
C2 C2A H2A2 109.2 . . ?
H2A1 C2A H2A2 107.9 . . ?
C3D C3G C3B 114.1(4) . . ?
C3D C3G H3G1 109(3) . . ?
C3B C3G H3G1 109(3) . . ?
C3D C3G H3G2 111(3) . . ?
C3B C3G H3G2 108(3) . . ?
H3G1 C3G H3G2 106(4) . . ?
C2A C2B C2G 114.4(4) . . ?
C2A C2B H2B1 108.7 . . ?
C2G C2B H2B1 108.7 . . ?
C2A C2B H2B2 108.7 . . ?
C2G C2B H2B2 108.7 . . ?
H2B1 C2B H2B2 107.6 . . ?
C3D C3E C3F 116.0(4) . . ?
C3D C3E H3E1 108.3 . . ?
C3F C3E H3E1 108.3 . . ?
C3D C3E H3E2 108.3 . . ?
C3F C3E H3E2 108.3 . . ?
H3E1 C3E H3E2 107.4 . . ?
C3B C3A C3 111.0(4) . . ?
C3B C3A H3A2 110(3) . . ?
C3 C3A H3A2 104(3) . . ?
C3B C3A H3A1 111(4) . . ?
C3 C3A H3A1 103(4) . . ?
H3A2 C3A H3A1 118(5) . . ?
C1A C1B C1G 114.5(4) . . ?
C1A C1B H1B1 107(3) . . ?
C1G C1B H1B1 108(3) . . ?
C1A C1B H1B2 116(5) . . ?
C1G C1B H1B2 97(6) . . ?
H1B1 C1B H1B2 114(6) . . ?
C4G C4D C4E 118.1(6) . . ?
C4G C4D H4D1 118(4) . . ?
C4E C4D H4D1 104(4) . . ?
C4G C4D H4D2 110(3) . . ?
C4E C4D H4D2 105(3) . . ?
H4D1 C4D H4D2 100(5) . . ?
C3A C3B C3G 112.7(4) . . ?
C3A C3B H3B2 112(3) . . ?
C3G C3B H3B2 112(3) . . ?
C3A C3B H3B1 108(5) . . ?
C3G C3B H3B1 108(5) . . ?
H3B2 C3B H3B1 105(6) . . ?
C4G C4B C4A 113.3(4) . . ?
C4G C4B H4B1 108.9 . . ?
C4A C4B H4B1 108.9 . . ?
C4G C4B H4B2 108.9 . . ?
C4A C4B H4B2 108.9 . . ?
H4B1 C4B H4B2 107.7 . . ?
O0 C0 N1 125.5(4) . . ?
O0 C0 O 123.8(4) . . ?
N1 C0 O 110.7(4) . . ?
O1 C1 N2 123.0(4) . . ?
O1 C1 C1A 120.5(4) . . ?
N2 C1 C1A 116.5(4) . . ?
C1 C1A C1B 111.0(4) . . ?
C1 C1A H1A1 109.4 . . ?
C1B C1A H1A1 109.4 . . ?
C1 C1A H1A2 109.4 . . ?
C1B C1A H1A2 109.4 . . ?
H1A1 C1A H1A2 108.0 . . ?
O C4T C2T 111.1(5) . . ?
O C4T C1T 102.2(4) . . ?
C2T C4T C1T 110.2(7) . . ?
O C4T C3T 109.3(6) . . ?
C2T C4T C3T 113.1(5) . . ?
C1T C4T C3T 110.4(7) . . ?
C4 C4A C4B 112.8(5) . . ?
C4 C4A H4A1 109.0 . . ?
C4B C4A H4A1 109.0 . . ?
C4 C4A H4A2 109.0 . . ?
C4B C4A H4A2 109.0 . . ?
H4A1 C4A H4A2 107.8 . . ?
C2E C2D C2G 118.2(5) . . ?
C2E C2D H2D1 107.8 . . ?
C2G C2D H2D1 107.8 . . ?
C2E C2D H2D2 107.8 . . ?
C2G C2D H2D2 107.8 . . ?
H2D1 C2D H2D2 107.1 . . ?
O4 C4 O5 121.9(6) . . ?
O4 C4 C4A 126.7(6) . . ?
O5 C4 C4A 111.4(6) . . ?
C4 O5 C5 115.9(7) . . ?
C3Y2 C3F C3E 114.2(6) . . ?
C3Y2 C3F C3Y1 112.4(6) . . ?
C3E C3F C3Y1 110.4(6) . . ?
C3Y2 C3F H3F 106.5 . . ?
C3E C3F H3F 106.5 . . ?
C3Y1 C3F H3F 106.5 . . ?
C1E C1D C1G 118.2(6) . . ?
C1E C1D H1D2 97(4) . . ?
C1G C1D H1D2 112(4) . . ?
C1E C1D H1D1 108(3) . . ?
C1G C1D H1D1 103(3) . . ?
H1D2 C1D H1D1 120(5) . . ?
C4F1 C4E C4D 112.3(6) . . ?
C4F1 C4E C4F2 111.8(7) . . ?
C4D C4E C4F2 108.1(7) . . ?
C4F1 C4E H4E 114(4) . . ?
C4D C4E H4E 103(4) . . ?
C4F2 C4E H4E 106(4) . . ?
C3F C3Y2 H3Y1 109.5 . . ?
C3F C3Y2 H3Y2 109.5 . . ?
H3Y1 C3Y2 H3Y2 109.5 . . ?
C3F C3Y2 H3Y3 109.5 . . ?
H3Y1 C3Y2 H3Y3 109.5 . . ?
H3Y2 C3Y2 H3Y3 109.5 . . ?
C4T C2T H2T1 109.5 . . ?
C4T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C4T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
C4T C3T H3T1 109.5 . . ?
C4T C3T H3T2 109.5 . . ?
H3T1 C3T H3T2 109.5 . . ?
C4T C3T H3T3 109.5 . . ?
H3T1 C3T H3T3 109.5 . . ?
H3T2 C3T H3T3 109.5 . . ?
C2E C2F1 H2F1 109.5 . . ?
C2E C2F1 H2F2 109.5 . . ?
H2F1 C2F1 H2F2 109.5 . . ?
C2E C2F1 H2F3 109.5 . . ?
H2F1 C2F1 H2F3 109.5 . . ?
H2F2 C2F1 H2F3 109.5 . . ?
C1D C1E C1F2 114.5(9) . . ?
C1D C1E C1F1 110.6(8) . . ?
C1F2 C1E C1F1 112.3(8) . . ?
C1D C1E H1E 106.3 . . ?
C1F2 C1E H1E 106.3 . . ?
C1F1 C1E H1E 106.3 . . ?
C2F2 C2E C2D 122.4(7) . . ?
C2F2 C2E C2F1 112.0(8) . . ?
C2D C2E C2F1 114.7(6) . . ?
C2F2 C2E H2E 101.1 . . ?
C2D C2E H2E 101.1 . . ?
C2F1 C2E H2E 101.1 . . ?
C4E C4F1 H4F1 109.5 . . ?
C4E C4F1 H4F2 109.5 . . ?
H4F1 C4F1 H4F2 109.5 . . ?
C4E C4F1 H4F3 109.5 . . ?
H4F1 C4F1 H4F3 109.5 . . ?
H4F2 C4F1 H4F3 109.5 . . ?
C1E C1F1 H1F1 109.5 . . ?
C1E C1F1 H1F2 109.5 . . ?
H1F1 C1F1 H1F2 109.5 . . ?
C1E C1F1 H1F3 109.5 . . ?
H1F1 C1F1 H1F3 109.5 . . ?
H1F2 C1F1 H1F3 109.5 . . ?
C4T C1T H1T1 109.5 . . ?
C4T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C4T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C3F C3Y1 H3Y4 109.5 . . ?
C3F C3Y1 H3Y5 109.5 . . ?
H3Y4 C3Y1 H3Y5 109.5 . . ?
C3F C3Y1 H3Y6 109.5 . . ?
H3Y4 C3Y1 H3Y6 109.5 . . ?
H3Y5 C3Y1 H3Y6 109.5 . . ?
C4E C4F2 H4F4 109.5 . . ?
C4E C4F2 H4F5 109.5 . . ?
H4F4 C4F2 H4F5 109.5 . . ?
C4E C4F2 H4F6 109.5 . . ?
H4F4 C4F2 H4F6 109.5 . . ?
H4F5 C4F2 H4F6 109.5 . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2E C2F2 H2F4 109.5 . . ?
C2E C2F2 H2F5 109.5 . . ?
H2F4 C2F2 H2F5 109.5 . . ?
C2E C2F2 H2F6 109.5 . . ?
H2F4 C2F2 H2F6 109.5 . . ?
H2F5 C2F2 H2F6 109.5 . . ?
C1E C1F2 H1F4 109.5 . . ?
C1E C1F2 H1F5 109.5 . . ?
H1F4 C1F2 H1F5 109.5 . . ?
C1E C1F2 H1F6 109.5 . . ?
H1F4 C1F2 H1F6 109.5 . . ?
H1F5 C1F2 H1F6 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N3 C3D C3G -120.7(5) . . . . ?
C2 N3 C3D C3E 113.8(5) . . . . ?
C4G N4 C3 O3 4.2(7) . . . . ?
C4G N4 C3 C3A -173.8(4) . . . . ?
C3D N3 C2 O2 -0.1(7) . . . . ?
C3D N3 C2 C2A 180.0(4) . . . . ?
C1D C1G N1 C0 120.3(6) . . . . ?
C1B C1G N1 C0 -116.4(6) . . . . ?
C3 N4 C4G C4B -139.5(4) . . . . ?
C3 N4 C4G C4D 95.9(6) . . . . ?
C1 N2 C2G C2D 129.0(5) . . . . ?
C1 N2 C2G C2B -109.0(5) . . . . ?
O2 C2 C2A C2B 45.7(7) . . . . ?
N3 C2 C2A C2B -134.3(5) . . . . ?
N3 C3D C3G C3B 65.6(5) . . . . ?
C3E C3D C3G C3B -172.1(4) . . . . ?
C2 C2A C2B C2G 176.5(4) . . . . ?
N2 C2G C2B C2A 60.4(6) . . . . ?
C2D C2G C2B C2A -176.2(5) . . . . ?
N3 C3D C3E C3F -179.0(5) . . . . ?
C3G C3D C3E C3F 58.1(6) . . . . ?
O3 C3 C3A C3B -56.9(6) . . . . ?
N4 C3 C3A C3B 121.1(5) . . . . ?
N1 C1G C1B C1A 60.3(6) . . . . ?
C1D C1G C1B C1A -174.8(4) . . . . ?
N4 C4G C4D C4E -179.3(5) . . . . ?
C4B C4G C4D C4E 57.8(7) . . . . ?
C3 C3A C3B C3G -64.4(6) . . . . ?
C3D C3G C3B C3A 173.6(4) . . . . ?
N4 C4G C4B C4A 57.3(5) . . . . ?
C4D C4G C4B C4A 179.5(4) . . . . ?
C1G N1 C0 O0 4.9(9) . . . . ?
C1G N1 C0 O -174.3(5) . . . . ?
C4T O C0 O0 3.3(9) . . . . ?
C4T O C0 N1 -177.5(6) . . . . ?
C2G N2 C1 O1 -2.9(7) . . . . ?
C2G N2 C1 C1A 177.2(4) . . . . ?
O1 C1 C1A C1B 49.3(6) . . . . ?
N2 C1 C1A C1B -130.8(4) . . . . ?
C1G C1B C1A C1 172.0(4) . . . . ?
C0 O C4T C2T 61.0(8) . . . . ?
C0 O C4T C1T 178.5(7) . . . . ?
C0 O C4T C3T -64.5(7) . . . . ?
C4G C4B C4A C4 -173.9(4) . . . . ?
N2 C2G C2D C2E -78.3(7) . . . . ?
C2B C2G C2D C2E 159.9(6) . . . . ?
C4B C4A C4 O4 -4.7(9) . . . . ?
C4B C4A C4 O5 174.8(5) . . . . ?
O4 C4 O5 C5 2.6(12) . . . . ?
C4A C4 O5 C5 -177.0(9) . . . . ?
C3D C3E C3F C3Y2 47.0(9) . . . . ?
C3D C3E C3F C3Y1 174.7(6) . . . . ?
N1 C1G C1D C1E -78.3(7) . . . . ?
C1B C1G C1D C1E 157.8(6) . . . . ?
C4G C4D C4E C4F1 57.3(9) . . . . ?
C4G C4D C4E C4F2 -178.9(7) . . . . ?
C1G C1D C1E C1F2 64.0(12) . . . . ?
C1G C1D C1E C1F1 -167.9(6) . . . . ?
C2G C2D C2E C2F2 38.9(14) . . . . ?
C2G C2D C2E C2F1 -179.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        30.14
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_GV3
_database_code_depnum_ccdc_archive 'CCDC 1038825'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 t-Butyloxycarbonyl-[R-gamma-valyl]3-N-methyl amide   
;
_chemical_name_common            Boc-[Gamma-R-Val]3-NHMe
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H52 N4 O5'
_chemical_formula_sum            'C27 H52 N4 O5'
_chemical_formula_weight         512.73

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   5.0056(14)
_cell_length_b                   15.829(4)
_cell_length_c                   20.317(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.452(18)
_cell_angle_gamma                90.00
_cell_volume                     1606.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'rectangular block'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Axs Kappa ApexII CCD with Mo source'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14463
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_sigmaI/netI    0.2481
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         30.06
_reflns_number_total             8798
_reflns_number_gt                2846
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       ?
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXD (Schneider and Sheldrick, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1327P)²+0.4518P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(4)
_refine_ls_number_reflns         8798
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.3121
_refine_ls_R_factor_gt           0.1433
_refine_ls_wR_factor_ref         0.3742
_refine_ls_wR_factor_gt          0.3135
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O O 0.1630(9) 0.9959(4) 0.8822(3) 0.0601(17) Uani 1 1 d . . .
N2 N 0.2808(11) 1.1226(4) 1.2041(3) 0.0502(17) Uani 1 1 d . . .
H2 H 0.4430 1.1295 1.1934 0.060 Uiso 1 1 calc R . .
N3 N 0.1876(10) 1.3610(4) 1.3915(3) 0.0477(17) Uani 1 1 d . . .
H3 H 0.0212 1.3517 1.3811 0.057 Uiso 1 1 calc R . .
N1 N 0.0591(11) 1.1072(5) 0.9406(3) 0.0520(19) Uani 1 1 d . . .
H1 H -0.0968 1.0842 0.9390 0.062 Uiso 1 1 calc R . .
O1 O -0.1522(9) 1.1291(5) 1.1671(3) 0.073(2) Uani 1 1 d . . .
O3 O -0.0065(10) 1.2668(4) 1.6109(3) 0.0695(18) Uani 1 1 d . . .
C3G C 0.2565(14) 1.4209(5) 1.4455(4) 0.044(2) Uani 1 1 d . . .
H3G H 0.4518 1.4265 1.4487 0.053 Uiso 1 1 calc R . .
C2B C 0.3675(14) 1.1696(5) 1.3192(3) 0.0450(19) Uani 1 1 d . . .
H2B1 H 0.3414 1.1535 1.3644 0.054 Uiso 1 1 calc R . .
H2B2 H 0.5586 1.1704 1.3136 0.054 Uiso 1 1 calc R . .
O0 O 0.4939(10) 1.0841(5) 0.9241(4) 0.080(2) Uani 1 1 d . . .
C2 C 0.3691(15) 1.3205(5) 1.3579(4) 0.046(2) Uani 1 1 d . . .
O2 O 0.6116(9) 1.3316(4) 1.3676(3) 0.0674(18) Uani 1 1 d . . .
C2G C 0.2373(15) 1.1036(5) 1.2731(4) 0.046(2) Uani 1 1 d . . .
H2G H 0.0440 1.1057 1.2782 0.055 Uiso 1 1 calc R . .
C1 C 0.0852(14) 1.1300(6) 1.1564(4) 0.049(2) Uani 1 1 d . . .
C3 C 0.2364(17) 1.2710(5) 1.5976(4) 0.053(2) Uani 1 1 d . . .
N4 N 0.4331(12) 1.2531(5) 1.6388(4) 0.0580(19) Uani 1 1 d . . .
H4 H 0.5930 1.2587 1.6262 0.070 Uiso 1 1 calc R . .
C3A C 0.3041(16) 1.3002(5) 1.5295(4) 0.056(2) Uani 1 1 d . . .
H3A1 H 0.2441 1.2580 1.4974 0.067 Uiso 1 1 calc R . .
H3A2 H 0.4969 1.3052 1.5282 0.067 Uiso 1 1 calc R . .
C1B C 0.0052(14) 1.1902(6) 1.0414(3) 0.048(2) Uani 1 1 d . . .
H1B1 H 0.0042 1.2473 1.0588 0.058 Uiso 1 1 calc R . .
H1B2 H -0.1767 1.1690 1.0406 0.058 Uiso 1 1 calc R . .
C2A C 0.2554(14) 1.2584(5) 1.3072(4) 0.048(2) Uani 1 1 d . . .
H2A1 H 0.2975 1.2772 1.2636 0.057 Uiso 1 1 calc R . .
H2A2 H 0.0621 1.2569 1.3087 0.057 Uiso 1 1 calc R . .
C3B C 0.1746(15) 1.3852(5) 1.5107(4) 0.052(2) Uani 1 1 d . . .
H3B1 H -0.0183 1.3785 1.5085 0.062 Uiso 1 1 calc R . .
H3B2 H 0.2213 1.4257 1.5453 0.062 Uiso 1 1 calc R . .
C3D C 0.140(2) 1.5094(6) 1.4299(4) 0.067(3) Uani 1 1 d . . .
H3D H -0.0551 1.5047 1.4305 0.080 Uiso 1 1 calc R . .
C1A C 0.1802(15) 1.1357(7) 1.0873(4) 0.061(2) Uani 1 1 d . . .
H1A1 H 0.1873 1.0793 1.0689 0.073 Uiso 1 1 calc R . .
H1A2 H 0.3606 1.1584 1.0895 0.073 Uiso 1 1 calc R . .
C1G C 0.0937(14) 1.1933(6) 0.9707(4) 0.052(2) Uani 1 1 d . . .
H1G H 0.2852 1.2067 0.9729 0.062 Uiso 1 1 calc R . .
C0 C 0.2592(14) 1.0655(6) 0.9164(4) 0.050(2) Uani 1 1 d . . .
C2T C 0.1652(18) 0.8778(7) 0.8131(6) 0.089(4) Uani 1 1 d . . .
H2T1 H 0.0732 0.8466 0.8453 0.134 Uiso 1 1 calc R . .
H2T2 H 0.2696 0.8397 0.7883 0.134 Uiso 1 1 calc R . .
H2T3 H 0.0370 0.9062 0.7839 0.134 Uiso 1 1 calc R . .
C4T C 0.3466(14) 0.9419(6) 0.8473(4) 0.052(2) Uani 1 1 d . . .
C3T C 0.4917(17) 0.9918(7) 0.7972(5) 0.076(3) Uani 1 1 d . . .
H3T1 H 0.3636 1.0184 0.7668 0.114 Uiso 1 1 calc R . .
H3T2 H 0.6032 0.9546 0.7736 0.114 Uiso 1 1 calc R . .
H3T3 H 0.6007 1.0343 0.8193 0.114 Uiso 1 1 calc R . .
C1D C -0.050(2) 1.2585(7) 0.9258(5) 0.075(3) Uani 1 1 d . . .
H1D H -0.2427 1.2491 0.9270 0.090 Uiso 1 1 calc R . .
C2D C 0.333(3) 1.0128(6) 1.2910(5) 0.087(3) Uani 1 1 d . . .
H2D H 0.5286 1.0127 1.2923 0.104 Uiso 1 1 calc R . .
C3E2 C 0.201(3) 1.5406(8) 1.3627(6) 0.118(5) Uani 1 1 d . . .
H3E1 H 0.1192 1.5948 1.3550 0.176 Uiso 1 1 calc R . .
H3E2 H 0.1312 1.5014 1.3299 0.176 Uiso 1 1 calc R . .
H3E3 H 0.3911 1.5454 1.3600 0.176 Uiso 1 1 calc R . .
C3E1 C 0.231(3) 1.5739(7) 1.4833(6) 0.114(5) Uani 1 1 d . . .
H3E4 H 0.1869 1.5533 1.5257 0.171 Uiso 1 1 calc R . .
H3E5 H 0.1417 1.6268 1.4746 0.171 Uiso 1 1 calc R . .
H3E6 H 0.4209 1.5819 1.4829 0.171 Uiso 1 1 calc R . .
C1T C 0.5384(17) 0.8971(7) 0.8970(5) 0.077(3) Uani 1 1 d . . .
H1T1 H 0.4378 0.8664 0.9279 0.116 Uiso 1 1 calc R . .
H1T2 H 0.6494 0.9381 0.9202 0.116 Uiso 1 1 calc R . .
H1T3 H 0.6489 0.8586 0.8742 0.116 Uiso 1 1 calc R . .
C4 C 0.400(2) 1.2235(8) 1.7064(4) 0.083(3) Uani 1 1 d . . .
H4A H 0.5723 1.2136 1.7282 0.125 Uiso 1 1 calc R . .
H4B H 0.2986 1.1719 1.7050 0.125 Uiso 1 1 calc R . .
H4C H 0.3063 1.2656 1.7301 0.125 Uiso 1 1 calc R . .
C1E2 C 0.028(3) 1.2467(9) 0.8544(5) 0.128(5) Uani 1 1 d . . .
H1E1 H -0.0182 1.1905 0.8399 0.192 Uiso 1 1 calc R . .
H1E2 H 0.2169 1.2552 0.8522 0.192 Uiso 1 1 calc R . .
H1E3 H -0.0671 1.2870 0.8265 0.192 Uiso 1 1 calc R . .
C2E1 C 0.234(5) 0.9485(9) 1.2401(8) 0.214(11) Uani 1 1 d . . .
H2E1 H 0.2918 0.9645 1.1977 0.321 Uiso 1 1 calc R . .
H2E2 H 0.0426 0.9460 1.2386 0.321 Uiso 1 1 calc R . .
H2E3 H 0.3067 0.8940 1.2519 0.321 Uiso 1 1 calc R . .
C1E1 C 0.009(3) 1.3472(8) 0.9487(6) 0.109(4) Uani 1 1 d . . .
H1E4 H -0.0864 1.3863 0.9199 0.164 Uiso 1 1 calc R . .
H1E5 H 0.1980 1.3578 0.9479 0.164 Uiso 1 1 calc R . .
H1E6 H -0.0458 1.3541 0.9928 0.164 Uiso 1 1 calc R . .
C2E2 C 0.253(4) 0.9885(9) 1.3573(7) 0.140(6) Uani 1 1 d . . .
H2E4 H 0.3143 1.0305 1.3888 0.209 Uiso 1 1 calc R . .
H2E5 H 0.3304 0.9348 1.3693 0.209 Uiso 1 1 calc R . .
H2E6 H 0.0611 0.9845 1.3568 0.209 Uiso 1 1 calc R . .


_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
O C0 1.374(10) . ?
O C4T 1.469(9) . ?
N2 C1 1.341(10) . ?
N2 C2G 1.463(10) . ?
N2 H2 0.8600 . ?
N3 C2 1.333(8) . ?
N3 C3G 1.475(10) . ?
N3 H3 0.8600 . ?
N1 C0 1.318(9) . ?
N1 C1G 1.501(11) . ?
N1 H1 0.8600 . ?
O1 C1 1.221(8) . ?
O3 C3 1.263(9) . ?
C3G C3B 1.520(10) . ?
C3G C3D 1.542(13) . ?
C3G H3G 0.9800 . ?
C2B C2A 1.528(11) . ?
C2B C2G 1.524(10) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
O0 C0 1.213(9) . ?
C2 O2 1.230(9) . ?
C2 C2A 1.511(11) . ?
C2G C2D 1.549(13) . ?
C2G H2G 0.9800 . ?
C1 C1A 1.512(10) . ?
C3 N4 1.285(10) . ?
C3 C3A 1.516(11) . ?
N4 C4 1.469(11) . ?
N4 H4 0.8600 . ?
C3A C3B 1.532(11) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C1B C1A 1.511(11) . ?
C1B C1G 1.528(10) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C3D C3E2 1.501(14) . ?
C3D C3E1 1.539(14) . ?
C3D H3D 0.9800 . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C1G C1D 1.528(13) . ?
C1G H1G 0.9800 . ?
C2T C4T 1.503(12) . ?
C2T H2T1 0.9600 . ?
C2T H2T2 0.9600 . ?
C2T H2T3 0.9600 . ?
C4T C3T 1.510(12) . ?
C4T C1T 1.525(12) . ?
C3T H3T1 0.9600 . ?
C3T H3T2 0.9600 . ?
C3T H3T3 0.9600 . ?
C1D C1E1 1.502(16) . ?
C1D C1E2 1.535(14) . ?
C1D H1D 0.9800 . ?
C2D C2E2 1.479(17) . ?
C2D C2E1 1.512(18) . ?
C2D H2D 0.9800 . ?
C3E2 H3E1 0.9600 . ?
C3E2 H3E2 0.9600 . ?
C3E2 H3E3 0.9600 . ?
C3E1 H3E4 0.9600 . ?
C3E1 H3E5 0.9600 . ?
C3E1 H3E6 0.9600 . ?
C1T H1T1 0.9600 . ?
C1T H1T2 0.9600 . ?
C1T H1T3 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C1E2 H1E1 0.9600 . ?
C1E2 H1E2 0.9600 . ?
C1E2 H1E3 0.9600 . ?
C2E1 H2E1 0.9600 . ?
C2E1 H2E2 0.9600 . ?
C2E1 H2E3 0.9600 . ?
C1E1 H1E4 0.9600 . ?
C1E1 H1E5 0.9600 . ?
C1E1 H1E6 0.9600 . ?
C2E2 H2E4 0.9600 . ?
C2E2 H2E5 0.9600 . ?
C2E2 H2E6 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
C0 O C4T 120.1(5) . . ?
C1 N2 C2G 124.5(6) . . ?
C1 N2 H2 117.7 . . ?
C2G N2 H2 117.7 . . ?
C2 N3 C3G 123.6(6) . . ?
C2 N3 H3 118.2 . . ?
C3G N3 H3 118.2 . . ?
C0 N1 C1G 122.3(6) . . ?
C0 N1 H1 118.8 . . ?
C1G N1 H1 118.8 . . ?
N3 C3G C3B 110.3(7) . . ?
N3 C3G C3D 111.3(6) . . ?
C3B C3G C3D 113.5(6) . . ?
N3 C3G H3G 107.2 . . ?
C3B C3G H3G 107.2 . . ?
C3D C3G H3G 107.2 . . ?
C2A C2B C2G 113.2(6) . . ?
C2A C2B H2B1 108.9 . . ?
C2G C2B H2B1 108.9 . . ?
C2A C2B H2B2 108.9 . . ?
C2G C2B H2B2 108.9 . . ?
H2B1 C2B H2B2 107.8 . . ?
O2 C2 N3 123.1(7) . . ?
O2 C2 C2A 121.9(7) . . ?
N3 C2 C2A 114.9(7) . . ?
N2 C2G C2B 111.4(7) . . ?
N2 C2G C2D 110.7(7) . . ?
C2B C2G C2D 112.2(7) . . ?
N2 C2G H2G 107.4 . . ?
C2B C2G H2G 107.4 . . ?
C2D C2G H2G 107.4 . . ?
O1 C1 N2 123.1(7) . . ?
O1 C1 C1A 122.0(7) . . ?
N2 C1 C1A 114.8(6) . . ?
O3 C3 N4 123.9(8) . . ?
O3 C3 C3A 118.9(8) . . ?
N4 C3 C3A 117.2(7) . . ?
C3 N4 C4 123.6(7) . . ?
C3 N4 H4 118.2 . . ?
C4 N4 H4 118.2 . . ?
C3 C3A C3B 112.4(7) . . ?
C3 C3A H3A1 109.1 . . ?
C3B C3A H3A1 109.1 . . ?
C3 C3A H3A2 109.1 . . ?
C3B C3A H3A2 109.1 . . ?
H3A1 C3A H3A2 107.9 . . ?
C1A C1B C1G 114.1(6) . . ?
C1A C1B H1B1 108.7 . . ?
C1G C1B H1B1 108.7 . . ?
C1A C1B H1B2 108.7 . . ?
C1G C1B H1B2 108.7 . . ?
H1B1 C1B H1B2 107.6 . . ?
C2 C2A C2B 111.7(6) . . ?
C2 C2A H2A1 109.3 . . ?
C2B C2A H2A1 109.3 . . ?
C2 C2A H2A2 109.3 . . ?
C2B C2A H2A2 109.3 . . ?
H2A1 C2A H2A2 107.9 . . ?
C3G C3B C3A 114.4(6) . . ?
C3G C3B H3B1 108.7 . . ?
C3A C3B H3B1 108.7 . . ?
C3G C3B H3B2 108.7 . . ?
C3A C3B H3B2 108.7 . . ?
H3B1 C3B H3B2 107.6 . . ?
C3E2 C3D C3G 112.9(8) . . ?
C3E2 C3D C3E1 110.9(10) . . ?
C3G C3D C3E1 111.5(8) . . ?
C3E2 C3D H3D 107.1 . . ?
C3G C3D H3D 107.1 . . ?
C3E1 C3D H3D 107.1 . . ?
C1 C1A C1B 113.9(6) . . ?
C1 C1A H1A1 108.8 . . ?
C1B C1A H1A1 108.8 . . ?
C1 C1A H1A2 108.8 . . ?
C1B C1A H1A2 108.8 . . ?
H1A1 C1A H1A2 107.7 . . ?
N1 C1G C1B 108.7(7) . . ?
N1 C1G C1D 109.3(7) . . ?
C1B C1G C1D 115.5(6) . . ?
N1 C1G H1G 107.7 . . ?
C1B C1G H1G 107.7 . . ?
C1D C1G H1G 107.7 . . ?
O0 C0 N1 125.6(8) . . ?
O0 C0 O 124.6(7) . . ?
N1 C0 O 109.8(6) . . ?
C4T C2T H2T1 109.5 . . ?
C4T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C4T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
O C4T C2T 103.8(6) . . ?
O C4T C3T 111.1(8) . . ?
C2T C4T C3T 110.1(8) . . ?
O C4T C1T 109.8(7) . . ?
C2T C4T C1T 109.4(9) . . ?
C3T C4T C1T 112.4(7) . . ?
C4T C3T H3T1 109.5 . . ?
C4T C3T H3T2 109.5 . . ?
H3T1 C3T H3T2 109.5 . . ?
C4T C3T H3T3 109.5 . . ?
H3T1 C3T H3T3 109.5 . . ?
H3T2 C3T H3T3 109.5 . . ?
C1E1 C1D C1G 111.7(9) . . ?
C1E1 C1D C1E2 110.5(10) . . ?
C1G C1D C1E2 110.3(9) . . ?
C1E1 C1D H1D 108.1 . . ?
C1G C1D H1D 108.1 . . ?
C1E2 C1D H1D 108.1 . . ?
C2E2 C2D C2E1 110.6(13) . . ?
C2E2 C2D C2G 111.0(10) . . ?
C2E1 C2D C2G 112.4(10) . . ?
C2E2 C2D H2D 107.5 . . ?
C2E1 C2D H2D 107.5 . . ?
C2G C2D H2D 107.5 . . ?
C3D C3E2 H3E1 109.5 . . ?
C3D C3E2 H3E2 109.5 . . ?
H3E1 C3E2 H3E2 109.5 . . ?
C3D C3E2 H3E3 109.5 . . ?
H3E1 C3E2 H3E3 109.5 . . ?
H3E2 C3E2 H3E3 109.5 . . ?
C3D C3E1 H3E4 109.5 . . ?
C3D C3E1 H3E5 109.5 . . ?
H3E4 C3E1 H3E5 109.5 . . ?
C3D C3E1 H3E6 109.5 . . ?
H3E4 C3E1 H3E6 109.5 . . ?
H3E5 C3E1 H3E6 109.5 . . ?
C4T C1T H1T1 109.5 . . ?
C4T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C4T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
N4 C4 H4A 109.5 . . ?
N4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1D C1E2 H1E1 109.5 . . ?
C1D C1E2 H1E2 109.5 . . ?
H1E1 C1E2 H1E2 109.5 . . ?
C1D C1E2 H1E3 109.5 . . ?
H1E1 C1E2 H1E3 109.5 . . ?
H1E2 C1E2 H1E3 109.5 . . ?
C2D C2E1 H2E1 109.5 . . ?
C2D C2E1 H2E2 109.5 . . ?
H2E1 C2E1 H2E2 109.5 . . ?
C2D C2E1 H2E3 109.5 . . ?
H2E1 C2E1 H2E3 109.5 . . ?
H2E2 C2E1 H2E3 109.5 . . ?
C1D C1E1 H1E4 109.5 . . ?
C1D C1E1 H1E5 109.5 . . ?
H1E4 C1E1 H1E5 109.5 . . ?
C1D C1E1 H1E6 109.5 . . ?
H1E4 C1E1 H1E6 109.5 . . ?
H1E5 C1E1 H1E6 109.5 . . ?
C2D C2E2 H2E4 109.5 . . ?
C2D C2E2 H2E5 109.5 . . ?
H2E4 C2E2 H2E5 109.5 . . ?
C2D C2E2 H2E6 109.5 . . ?
H2E4 C2E2 H2E6 109.5 . . ?
H2E5 C2E2 H2E6 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N3 C3G C3B -112.8(8) . . . . ?
C2 N3 C3G C3D 120.4(8) . . . . ?
C3G N3 C2 O2 -2.5(12) . . . . ?
C3G N3 C2 C2A 176.7(7) . . . . ?
C1 N2 C2G C2B -125.4(8) . . . . ?
C1 N2 C2G C2D 109.0(9) . . . . ?
C2A C2B C2G N2 61.2(8) . . . . ?
C2A C2B C2G C2D -174.0(7) . . . . ?
C2G N2 C1 O1 7.0(14) . . . . ?
C2G N2 C1 C1A -170.5(8) . . . . ?
O3 C3 N4 C4 1.5(15) . . . . ?
C3A C3 N4 C4 -179.6(9) . . . . ?
O3 C3 C3A C3B 53.4(11) . . . . ?
N4 C3 C3A C3B -125.6(8) . . . . ?
O2 C2 C2A C2B 56.1(10) . . . . ?
N3 C2 C2A C2B -123.1(7) . . . . ?
C2G C2B C2A C2 174.4(6) . . . . ?
N3 C3G C3B C3A 58.6(9) . . . . ?
C3D C3G C3B C3A -175.8(7) . . . . ?
C3 C3A C3B C3G 174.8(7) . . . . ?
N3 C3G C3D C3E2 -49.6(11) . . . . ?
C3B C3G C3D C3E2 -174.6(9) . . . . ?
N3 C3G C3D C3E1 -175.2(8) . . . . ?
C3B C3G C3D C3E1 59.8(11) . . . . ?
O1 C1 C1A C1B 35.3(13) . . . . ?
N2 C1 C1A C1B -147.1(8) . . . . ?
C1G C1B C1A C1 -177.6(8) . . . . ?
C0 N1 C1G C1B -122.6(8) . . . . ?
C0 N1 C1G C1D 110.5(8) . . . . ?
C1A C1B C1G N1 66.2(9) . . . . ?
C1A C1B C1G C1D -170.5(8) . . . . ?
C1G N1 C0 O0 11.7(14) . . . . ?
C1G N1 C0 O -169.7(7) . . . . ?
C4T O C0 O0 -4.9(13) . . . . ?
C4T O C0 N1 176.5(7) . . . . ?
C0 O C4T C2T -176.3(8) . . . . ?
C0 O C4T C3T -58.1(10) . . . . ?
C0 O C4T C1T 66.8(10) . . . . ?
N1 C1G C1D C1E1 -172.2(8) . . . . ?
C1B C1G C1D C1E1 64.8(11) . . . . ?
N1 C1G C1D C1E2 -48.9(11) . . . . ?
C1B C1G C1D C1E2 -171.9(9) . . . . ?
N2 C2G C2D C2E2 -171.5(10) . . . . ?
C2B C2G C2D C2E2 63.4(13) . . . . ?
N2 C2G C2D C2E1 -46.9(15) . . . . ?
C2B C2G C2D C2E1 -172.1(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        30.06
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_RGV2
_database_code_depnum_ccdc_archive 'CCDC 1038826'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 t-Butyloxycarbonyl-[gamma-R-Valyl]2-methyl ester     
;
_chemical_name_common            Boc-[Gamma-R-Val]2-OMe
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H38 N2 O5'
_chemical_formula_sum            'C20 H38 N2 O5'
_chemical_formula_weight         386.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0000 '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 0.0311 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   5.1643(2)
_cell_length_b                   30.0027(11)
_cell_length_c                   7.5724(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.261(2)
_cell_angle_gamma                90.00
_cell_volume                     1170.05(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'rectangular block'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             424
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'BRUKER AXS SMART APEXII ULTRA CCD with Cu source'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6082
_diffrn_reflns_av_R_equivalents  0.0049
_diffrn_reflns_av_sigmaI/netI    0.0059
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         5.86
_diffrn_reflns_theta_max         70.02
_reflns_number_total             2030
_reflns_number_gt                1752
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'BRUKER AXS SMART APEXII ULTRA CCD with Cu source'
_computing_cell_refinement       ?
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXD (Schneider and Sheldrick, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1281P)²+0.3614P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_number_reflns         2030
_refine_ls_number_parameters     253
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.2106
_refine_ls_wR_factor_gt          0.1756
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.006
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.9679(8) 0.08768(14) 0.9918(5) 0.0620(10) Uani 1 1 d . . .
O1 O 0.5422(6) 0.07308(14) 0.9295(6) 0.0773(11) Uani 1 1 d . . .
C2G C 0.9312(9) 0.12844(17) 1.0895(6) 0.0603(11) Uani 1 1 d . . .
C1 C 0.7731(9) 0.06242(15) 0.9195(6) 0.0578(10) Uani 1 1 d . . .
O O 0.8936(7) -0.13254(14) 0.8168(8) 0.0963(15) Uani 1 1 d . . .
O0 O 1.1900(7) -0.08643(16) 0.7056(7) 0.0898(13) Uani 1 1 d . . .
C1A C 0.8526(10) 0.02094(16) 0.8252(7) 0.0643(12) Uani 1 1 d . . .
H1A1 H 1.0290 0.0247 0.7919 0.077 Uiso 1 1 calc R . .
H1A2 H 0.8522 -0.0040 0.9069 0.077 Uiso 1 1 calc R . .
O2 O 1.5227(8) 0.22076(16) 0.9267(7) 0.0918(13) Uani 1 1 d . . .
N1 N 0.7640(8) -0.07095(15) 0.6823(8) 0.0788(14) Uani 1 1 d . . .
H1 H 0.6154 -0.0782 0.7180 0.095 Uiso 1 1 calc R . .
C1B C 0.6808(10) 0.00958(16) 0.6619(7) 0.0629(11) Uani 1 1 d . . .
H1B1 H 0.6771 0.0345 0.5802 0.076 Uiso 1 1 calc R . .
H1B2 H 0.5051 0.0045 0.6945 0.076 Uiso 1 1 calc R . .
C2D C 0.8925(10) 0.1190(2) 1.2855(7) 0.0719(14) Uani 1 1 d . . .
H2D H 0.7485 0.0978 1.2880 0.086 Uiso 1 1 calc R . .
C2B C 1.1499(10) 0.16062(18) 1.0595(7) 0.0645(11) Uani 1 1 d . . .
H2B1 H 1.1302 0.1872 1.1303 0.077 Uiso 1 1 calc R . .
H2B2 H 1.3145 0.1469 1.0980 0.077 Uiso 1 1 calc R . .
C1G C 0.7781(10) -0.03203(17) 0.5703(7) 0.0678(13) Uani 1 1 d . . .
H1G H 0.9604 -0.0272 0.5478 0.081 Uiso 1 1 calc R . .
C0 C 0.9660(9) -0.09587(17) 0.7327(9) 0.0722(14) Uani 1 1 d . . .
C4T C 1.0864(12) -0.1663(2) 0.8816(12) 0.096(2) Uani 1 1 d . . .
C2A C 1.1522(11) 0.1736(2) 0.8675(8) 0.0788(15) Uani 1 1 d . . .
H2A1 H 1.1820 0.1470 0.7988 0.095 Uiso 1 1 calc R . .
H2A2 H 0.9821 0.1850 0.8278 0.095 Uiso 1 1 calc R . .
O3 O 1.3054(12) 0.2238(2) 0.6613(6) 0.1119(18) Uani 1 1 d . . .
C2 C 1.3497(11) 0.2073(2) 0.8295(7) 0.0734(13) Uani 1 1 d . . .
C2T C 1.2743(16) -0.1454(3) 1.0194(12) 0.108(2) Uani 1 1 d . . .
H2T1 H 1.3769 -0.1234 0.9645 0.162 Uiso 1 1 calc R . .
H2T2 H 1.3861 -0.1680 1.0726 0.162 Uiso 1 1 calc R . .
H2T3 H 1.1795 -0.1315 1.1089 0.162 Uiso 1 1 calc R . .
C2E2 C 1.1266(14) 0.0974(3) 1.3827(9) 0.0943(19) Uani 1 1 d . . .
H2E1 H 1.1734 0.0711 1.3200 0.141 Uiso 1 1 calc R . .
H2E2 H 1.0851 0.0893 1.5001 0.141 Uiso 1 1 calc R . .
H2E3 H 1.2694 0.1179 1.3897 0.141 Uiso 1 1 calc R . .
C3 C 1.494(2) 0.2547(4) 0.6071(13) 0.145(4) Uani 1 1 d . . .
H3A H 1.4461 0.2645 0.4885 0.217 Uiso 1 1 calc R . .
H3B H 1.6609 0.2404 0.6109 0.217 Uiso 1 1 calc R . .
H3C H 1.5024 0.2799 0.6854 0.217 Uiso 1 1 calc R . .
C2E1 C 0.8127(14) 0.1607(3) 1.3812(9) 0.0917(19) Uani 1 1 d . . .
H2E4 H 0.6632 0.1737 1.3181 0.137 Uiso 1 1 calc R . .
H2E5 H 0.9531 0.1817 1.3872 0.137 Uiso 1 1 calc R . .
H2E6 H 0.7713 0.1530 1.4989 0.137 Uiso 1 1 calc R . .
C1T C 1.2207(18) -0.1859(3) 0.7297(15) 0.127(3) Uani 1 1 d . . .
H1T1 H 1.3246 -0.1634 0.6789 0.190 Uiso 1 1 calc R . .
H1T2 H 1.0931 -0.1967 0.6413 0.190 Uiso 1 1 calc R . .
H1T3 H 1.3299 -0.2101 0.7720 0.190 Uiso 1 1 calc R . .
C1D C 0.632(2) -0.0435(3) 0.3979(12) 0.132(4) Uani 1 1 d D . .
H1D H 0.4561 -0.0530 0.4216 0.159 Uiso 1 1 calc R . .
C3T C 0.9208(17) -0.2005(3) 0.964(3) 0.184(7) Uani 1 1 d . . .
H3T1 H 0.7995 -0.2129 0.8754 0.276 Uiso 1 1 calc R . .
H3T2 H 0.8278 -0.1867 1.0550 0.276 Uiso 1 1 calc R . .
H3T3 H 1.0293 -0.2238 1.0157 0.276 Uiso 1 1 calc R . .
C1E1 C 0.612(4) -0.0056(5) 0.2725(14) 0.221(8) Uani 1 1 d D . .
H1E1 H 0.5254 -0.0151 0.1624 0.331 Uiso 1 1 calc R . .
H1E2 H 0.7832 0.0048 0.2522 0.331 Uiso 1 1 calc R . .
H1E3 H 0.5152 0.0181 0.3216 0.331 Uiso 1 1 calc R . .
C1E2 C 0.763(4) -0.0812(6) 0.306(2) 0.253(11) Uani 1 1 d . . .
H1E4 H 0.7882 -0.1060 0.3855 0.380 Uiso 1 1 calc R . .
H1E5 H 0.9286 -0.0713 0.2709 0.380 Uiso 1 1 calc R . .
H1E6 H 0.6564 -0.0903 0.2030 0.380 Uiso 1 1 calc R . .
H2G H 0.767(9) 0.1430(18) 1.028(6) 0.054(12) Uiso 1 1 d . . .
H2 H 1.126(15) 0.075(3) 0.999(10) 0.09(2) Uiso 1 1 d . . .


_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
N2 C1 1.343(6) . ?
N2 C2G 1.449(6) . ?
N2 H2 0.90(8) . ?
O1 C1 1.243(6) . ?
C2G C2B 1.516(7) . ?
C2G C2D 1.538(7) . ?
C2G H2G 1.03(5) . ?
C1 C1A 1.507(6) . ?
O C0 1.338(7) . ?
O C4T 1.478(7) . ?
O0 C0 1.223(6) . ?
C1A C1B 1.506(7) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
O2 C2 1.186(7) . ?
N1 C0 1.317(7) . ?
N1 C1G 1.449(8) . ?
N1 H1 0.8600 . ?
C1B C1G 1.531(6) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2D C2E2 1.514(9) . ?
C2D C2E1 1.517(8) . ?
C2D H2D 0.9800 . ?
C2B C2A 1.506(8) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C1G C1D 1.499(9) . ?
C1G H1G 0.9800 . ?
C4T C2T 1.507(12) . ?
C4T C3T 1.503(12) . ?
C4T C1T 1.507(12) . ?
C2A C2 1.480(8) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
O3 C2 1.370(8) . ?
O3 C3 1.426(11) . ?
C2T H2T1 0.9600 . ?
C2T H2T2 0.9600 . ?
C2T H2T3 0.9600 . ?
C2E2 H2E1 0.9600 . ?
C2E2 H2E2 0.9600 . ?
C2E2 H2E3 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2E1 H2E4 0.9600 . ?
C2E1 H2E5 0.9600 . ?
C2E1 H2E6 0.9600 . ?
C1T H1T1 0.9600 . ?
C1T H1T2 0.9600 . ?
C1T H1T3 0.9600 . ?
C1D C1E1 1.481(10) . ?
C1D C1E2 1.515(12) . ?
C1D H1D 0.9800 . ?
C3T H3T1 0.9600 . ?
C3T H3T2 0.9600 . ?
C3T H3T3 0.9600 . ?
C1E1 H1E1 0.9600 . ?
C1E1 H1E2 0.9600 . ?
C1E1 H1E3 0.9600 . ?
C1E2 H1E4 0.9600 . ?
C1E2 H1E5 0.9600 . ?
C1E2 H1E6 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
C1 N2 C2G 124.2(4) . . ?
C1 N2 H2 116(5) . . ?
C2G N2 H2 119(5) . . ?
N2 C2G C2B 109.5(4) . . ?
N2 C2G C2D 111.6(4) . . ?
C2B C2G C2D 114.4(4) . . ?
N2 C2G H2G 105(3) . . ?
C2B C2G H2G 105(3) . . ?
C2D C2G H2G 110(3) . . ?
O1 C1 N2 121.5(4) . . ?
O1 C1 C1A 122.6(4) . . ?
N2 C1 C1A 115.9(4) . . ?
C0 O C4T 121.1(4) . . ?
C1B C1A C1 114.3(4) . . ?
C1B C1A H1A1 108.7 . . ?
C1 C1A H1A1 108.7 . . ?
C1B C1A H1A2 108.7 . . ?
C1 C1A H1A2 108.7 . . ?
H1A1 C1A H1A2 107.6 . . ?
C0 N1 C1G 123.7(4) . . ?
C0 N1 H1 118.2 . . ?
C1G N1 H1 118.2 . . ?
C1A C1B C1G 111.3(4) . . ?
C1A C1B H1B1 109.4 . . ?
C1G C1B H1B1 109.4 . . ?
C1A C1B H1B2 109.4 . . ?
C1G C1B H1B2 109.4 . . ?
H1B1 C1B H1B2 108.0 . . ?
C2E2 C2D C2E1 110.9(5) . . ?
C2E2 C2D C2G 113.1(4) . . ?
C2E1 C2D C2G 111.7(5) . . ?
C2E2 C2D H2D 106.9 . . ?
C2E1 C2D H2D 106.9 . . ?
C2G C2D H2D 106.9 . . ?
C2A C2B C2G 111.6(4) . . ?
C2A C2B H2B1 109.3 . . ?
C2G C2B H2B1 109.3 . . ?
C2A C2B H2B2 109.3 . . ?
C2G C2B H2B2 109.3 . . ?
H2B1 C2B H2B2 108.0 . . ?
N1 C1G C1D 106.3(6) . . ?
N1 C1G C1B 111.1(4) . . ?
C1D C1G C1B 114.9(5) . . ?
N1 C1G H1G 108.1 . . ?
C1D C1G H1G 108.1 . . ?
C1B C1G H1G 108.1 . . ?
O0 C0 N1 124.0(6) . . ?
O0 C0 O 124.8(5) . . ?
N1 C0 O 111.2(4) . . ?
O C4T C2T 109.2(6) . . ?
O C4T C3T 102.5(5) . . ?
C2T C4T C3T 110.6(10) . . ?
O C4T C1T 110.5(7) . . ?
C2T C4T C1T 112.5(6) . . ?
C3T C4T C1T 111.1(9) . . ?
C2 C2A C2B 114.8(5) . . ?
C2 C2A H2A1 108.6 . . ?
C2B C2A H2A1 108.6 . . ?
C2 C2A H2A2 108.6 . . ?
C2B C2A H2A2 108.6 . . ?
H2A1 C2A H2A2 107.6 . . ?
C2 O3 C3 115.6(7) . . ?
O2 C2 O3 121.3(6) . . ?
O2 C2 C2A 127.7(5) . . ?
O3 C2 C2A 111.0(5) . . ?
C4T C2T H2T1 109.5 . . ?
C4T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C4T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
C2D C2E2 H2E1 109.5 . . ?
C2D C2E2 H2E2 109.5 . . ?
H2E1 C2E2 H2E2 109.5 . . ?
C2D C2E2 H2E3 109.5 . . ?
H2E1 C2E2 H2E3 109.5 . . ?
H2E2 C2E2 H2E3 109.5 . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2D C2E1 H2E4 109.5 . . ?
C2D C2E1 H2E5 109.5 . . ?
H2E4 C2E1 H2E5 109.5 . . ?
C2D C2E1 H2E6 109.5 . . ?
H2E4 C2E1 H2E6 109.5 . . ?
H2E5 C2E1 H2E6 109.5 . . ?
C4T C1T H1T1 109.5 . . ?
C4T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C4T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C1E1 C1D C1G 112.8(8) . . ?
C1E1 C1D C1E2 106.9(12) . . ?
C1G C1D C1E2 111.0(7) . . ?
C1E1 C1D H1D 108.7 . . ?
C1G C1D H1D 108.7 . . ?
C1E2 C1D H1D 108.7 . . ?
C4T C3T H3T1 109.5 . . ?
C4T C3T H3T2 109.5 . . ?
H3T1 C3T H3T2 109.5 . . ?
C4T C3T H3T3 109.5 . . ?
H3T1 C3T H3T3 109.5 . . ?
H3T2 C3T H3T3 109.5 . . ?
C1D C1E1 H1E1 109.5 . . ?
C1D C1E1 H1E2 109.5 . . ?
H1E1 C1E1 H1E2 109.5 . . ?
C1D C1E1 H1E3 109.5 . . ?
H1E1 C1E1 H1E3 109.5 . . ?
H1E2 C1E1 H1E3 109.5 . . ?
C1D C1E2 H1E4 109.5 . . ?
C1D C1E2 H1E5 109.5 . . ?
H1E4 C1E2 H1E5 109.5 . . ?
C1D C1E2 H1E6 109.5 . . ?
H1E4 C1E2 H1E6 109.5 . . ?
H1E5 C1E2 H1E6 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N2 C2G C2B -147.1(5) . . . . ?
C1 N2 C2G C2D 85.2(6) . . . . ?
C2G N2 C1 O1 1.2(8) . . . . ?
C2G N2 C1 C1A -179.2(5) . . . . ?
O1 C1 C1A C1B 35.9(7) . . . . ?
N2 C1 C1A C1B -143.6(5) . . . . ?
C1 C1A C1B C1G 178.3(4) . . . . ?
N2 C2G C2D C2E2 63.0(6) . . . . ?
C2B C2G C2D C2E2 -62.1(7) . . . . ?
N2 C2G C2D C2E1 -171.1(4) . . . . ?
C2B C2G C2D C2E1 63.8(6) . . . . ?
N2 C2G C2B C2A 62.2(6) . . . . ?
C2D C2G C2B C2A -171.6(5) . . . . ?
C0 N1 C1G C1D 112.3(7) . . . . ?
C0 N1 C1G C1B -122.0(6) . . . . ?
C1A C1B C1G N1 64.3(5) . . . . ?
C1A C1B C1G C1D -175.0(7) . . . . ?
C1G N1 C0 O0 7.7(9) . . . . ?
C1G N1 C0 O -172.3(5) . . . . ?
C4T O C0 O0 -1.7(10) . . . . ?
C4T O C0 N1 178.4(6) . . . . ?
C0 O C4T C2T 62.8(9) . . . . ?
C0 O C4T C3T -179.9(9) . . . . ?
C0 O C4T C1T -61.5(8) . . . . ?
C2G C2B C2A C2 176.1(5) . . . . ?
C3 O3 C2 O2 5.8(11) . . . . ?
C3 O3 C2 C2A -176.3(8) . . . . ?
C2B C2A C2 O2 10.1(10) . . . . ?
C2B C2A C2 O3 -167.6(6) . . . . ?
N1 C1G C1D C1E1 175.8(10) . . . . ?
C1B C1G C1D C1E1 52.5(12) . . . . ?
N1 C1G C1D C1E2 -64.3(14) . . . . ?
C1B C1G C1D C1E2 172.4(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        70.02
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_RGV4
_database_code_depnum_ccdc_archive 'CCDC 1038827'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 t-Butyloxycarbonyl-[R-gamma-Valyl]4-methyl ester      
;
_chemical_name_common            Boc-[Gamma-R-Val]4-OMe
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H64 N4 O7'
_chemical_formula_sum            'C34 H64 N4 O7'
_chemical_formula_weight         640.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0000 '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 0.0311 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   5.1182(3)
_cell_length_b                   50.153(3)
_cell_length_c                   7.4046(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.675(4)
_cell_angle_gamma                90.00
_cell_volume                     1883.67(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'thin plate'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'BRUKER AXS SMART APEXII ULTRA CCD with Cu source'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9533
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         69.01
_reflns_number_total             3271
_reflns_number_gt                2736
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'BRUKER AXS SMART APEXII ULTRA CCD with Cu source'
_computing_cell_refinement       ?
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXD (Schneider and Sheldrick, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_number_reflns         3271
_refine_ls_number_parameters     406
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0956
_refine_ls_wR_factor_ref         0.2740
_refine_ls_wR_factor_gt          0.2571
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_restrained_S_all      1.226
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.8308(8) 0.82709(10) 0.2907(7) 0.0738(13) Uani 1 1 d . . .
C2G C 0.9892(12) 0.76225(13) -0.0761(8) 0.0612(13) Uani 1 1 d . . .
H2G H 1.1716 0.7639 -0.1015 0.073 Uiso 1 1 calc R . .
N2 N 0.9741(9) 0.73923(10) 0.0416(8) 0.0621(12) Uani 1 1 d . . .
H2 H 0.8229 0.7353 0.0729 0.075 Uiso 1 1 calc R . .
C3G C 1.2493(12) 0.86021(12) 0.4457(8) 0.0592(12) Uani 1 1 d . . .
H3G H 1.0655 0.8628 0.4653 0.071 Uiso 1 1 calc R . .
O1 O 1.4061(9) 0.72923(12) 0.0876(8) 0.0845(15) Uani 1 1 d . . .
O3 O 1.4681(8) 0.92235(10) 0.0763(7) 0.0729(12) Uani 1 1 d . . .
N4 N 1.0367(9) 0.93150(10) 0.0023(7) 0.0566(10) Uani 1 1 d . . .
H4 H 0.8778 0.9264 0.0088 0.068 Uiso 1 1 calc R . .
C1 C 1.1799(11) 0.72361(11) 0.1051(9) 0.0582(12) Uani 1 1 d . . .
N3 N 1.2637(9) 0.83632(9) 0.3347(7) 0.0591(11) Uani 1 1 d . . .
H3 H 1.4156 0.8316 0.3081 0.071 Uiso 1 1 calc R . .
C3B C 1.3376(12) 0.88462(12) 0.3449(8) 0.0609(13) Uani 1 1 d . . .
H3B1 H 1.3480 0.8999 0.4260 0.073 Uiso 1 1 calc R . .
H3B2 H 1.5129 0.8814 0.3135 0.073 Uiso 1 1 calc R . .
C2A C 1.1206(12) 0.79536(12) 0.1790(9) 0.0610(13) Uani 1 1 d . . .
H2A1 H 1.2908 0.7973 0.1365 0.073 Uiso 1 1 calc R . .
H2A2 H 1.1348 0.7810 0.2679 0.073 Uiso 1 1 calc R . .
C2 C 1.0538(11) 0.82116(11) 0.2713(7) 0.0545(11) Uani 1 1 d . . .
C1A C 1.1065(13) 0.69825(13) 0.1984(9) 0.0643(13) Uani 1 1 d . . .
H1A1 H 0.9372 0.7010 0.2409 0.077 Uiso 1 1 calc R . .
H1A2 H 1.0850 0.6840 0.1088 0.077 Uiso 1 1 calc R . .
C3 C 1.2356(10) 0.91608(10) 0.0809(7) 0.0529(11) Uani 1 1 d . . .
C4G C 1.0751(10) 0.95622(11) -0.0926(7) 0.0527(11) Uani 1 1 d . . .
H4G H 1.2377 0.9643 -0.0319 0.063 Uiso 1 1 calc R . .
C2B C 0.9179(12) 0.78786(12) 0.0201(8) 0.0608(12) Uani 1 1 d . . .
H2B1 H 0.9001 0.8024 -0.0671 0.073 Uiso 1 1 calc R . .
H2B2 H 0.7487 0.7854 0.0633 0.073 Uiso 1 1 calc R . .
C3A C 1.1542(12) 0.89121(12) 0.1730(8) 0.0592(12) Uani 1 1 d . . .
H3A1 H 1.1513 0.8763 0.0888 0.071 Uiso 1 1 calc R . .
H3A2 H 0.9769 0.8936 0.2031 0.071 Uiso 1 1 calc R . .
C1G C 1.2157(16) 0.66388(15) 0.4405(12) 0.0784(18) Uani 1 1 d . . .
H1G H 1.0322 0.6662 0.4619 0.094 Uiso 1 1 calc R . .
C1B C 1.3004(12) 0.68925(14) 0.3565(10) 0.0690(15) Uani 1 1 d . . .
H1B1 H 1.4707 0.6865 0.3156 0.083 Uiso 1 1 calc R . .
H1B2 H 1.3205 0.7032 0.4484 0.083 Uiso 1 1 calc R . .
O O 1.1010(12) 0.60278(12) 0.2004(15) 0.122(3) Uani 1 1 d . . .
O0 O 0.7983(11) 0.63015(14) 0.3014(12) 0.107(2) Uani 1 1 d . . .
C0 C 1.0199(14) 0.62492(14) 0.2774(17) 0.092(3) Uani 1 1 d . . .
C4D C 1.1173(11) 0.95079(14) -0.2924(7) 0.0618(13) Uani 1 1 d . . .
H4D H 1.2651 0.9383 -0.2896 0.074 Uiso 1 1 calc R . .
N1 N 1.2242(13) 0.64144(12) 0.3225(14) 0.098(3) Uani 1 1 d . . .
H1 H 1.3681 0.6384 0.2779 0.117 Uiso 1 1 calc R . .
O4 O 0.4853(12) 1.01289(12) 0.0471(8) 0.0893(16) Uani 1 1 d . . .
C4A C 0.8490(14) 0.98338(15) 0.1274(9) 0.0710(16) Uani 1 1 d . . .
H4A1 H 0.8143 0.9676 0.1962 0.085 Uiso 1 1 calc R . .
H4A2 H 1.0234 0.9898 0.1751 0.085 Uiso 1 1 calc R . .
C4E2 C 0.8776(17) 0.93771(19) -0.4040(11) 0.084(2) Uani 1 1 d . . .
H4E1 H 0.8319 0.9218 -0.3437 0.126 Uiso 1 1 calc R . .
H4E2 H 0.9193 0.9333 -0.5230 0.126 Uiso 1 1 calc R . .
H4E3 H 0.7314 0.9499 -0.4152 0.126 Uiso 1 1 calc R . .
C4B C 0.8478(11) 0.97567(12) -0.0696(8) 0.0580(12) Uani 1 1 d . . .
H4B1 H 0.8654 0.9916 -0.1415 0.070 Uiso 1 1 calc R . .
H4B2 H 0.6808 0.9673 -0.1145 0.070 Uiso 1 1 calc R . .
O5 O 0.6889(15) 1.01257(16) 0.3290(8) 0.109(2) Uani 1 1 d . . .
C5 C 0.510(3) 1.0314(3) 0.3858(16) 0.126(4) Uani 1 1 d . . .
H5A H 0.5611 1.0356 0.5122 0.189 Uiso 1 1 calc R . .
H5B H 0.3356 1.0241 0.3693 0.189 Uiso 1 1 calc R . .
H5C H 0.5137 1.0474 0.3145 0.189 Uiso 1 1 calc R . .
C4 C 0.6525(13) 1.00419(13) 0.1566(9) 0.0645(13) Uani 1 1 d . . .
C4E1 C 1.1963(16) 0.97650(18) -0.3834(11) 0.0817(19) Uani 1 1 d . . .
H4E4 H 1.2202 0.9728 -0.5074 0.123 Uiso 1 1 calc R . .
H4E5 H 1.3582 0.9832 -0.3185 0.123 Uiso 1 1 calc R . .
H4E6 H 1.0601 0.9896 -0.3811 0.123 Uiso 1 1 calc R . .
C3D C 1.410(2) 0.85513(19) 0.6263(11) 0.112(4) Uani 1 1 d DU . .
H3D H 1.5853 0.8491 0.6046 0.135 Uiso 1 1 calc R . .
C2D C 0.814(2) 0.75718(17) -0.2565(11) 0.099(3) Uani 1 1 d DU . .
H2D H 0.6340 0.7535 -0.2313 0.119 Uiso 1 1 calc R . .
C4T C 0.9133(17) 0.58171(17) 0.1439(19) 0.102(3) Uani 1 1 d U . .
C1D C 1.374(3) 0.6564(3) 0.6196(19) 0.147(5) Uani 1 1 d DU . .
H1D H 1.5532 0.6519 0.5978 0.176 Uiso 1 1 calc R . .
C3E1 C 1.287(3) 0.8332(3) 0.7349(15) 0.138(5) Uani 1 1 d DU . .
H3E1 H 1.2552 0.8176 0.6608 0.207 Uiso 1 1 calc R . .
H3E2 H 1.1226 0.8396 0.7685 0.207 Uiso 1 1 calc R . .
H3E3 H 1.4049 0.8290 0.8428 0.207 Uiso 1 1 calc R . .
C1T C 0.789(3) 0.5709(3) 0.302(2) 0.132(4) Uani 1 1 d . . .
H1T1 H 0.6832 0.5845 0.3482 0.198 Uiso 1 1 calc R . .
H1T2 H 0.9243 0.5653 0.3973 0.198 Uiso 1 1 calc R . .
H1T3 H 0.6792 0.5559 0.2627 0.198 Uiso 1 1 calc R . .
C2T C 0.709(3) 0.5923(3) -0.009(2) 0.128(4) Uani 1 1 d . . .
H2T1 H 0.7977 0.5987 -0.1073 0.192 Uiso 1 1 calc R . .
H2T2 H 0.6119 0.6066 0.0361 0.192 Uiso 1 1 calc R . .
H2T3 H 0.5908 0.5782 -0.0531 0.192 Uiso 1 1 calc R . .
C1E1 C 1.252(5) 0.6320(5) 0.702(4) 0.223(9) Uani 1 1 d DU . .
H1E1 H 1.2435 0.6174 0.6174 0.335 Uiso 1 1 calc R . .
H1E2 H 1.0778 0.6363 0.7271 0.335 Uiso 1 1 calc R . .
H1E3 H 1.3595 0.6270 0.8133 0.335 Uiso 1 1 calc R . .
C2E1 C 0.914(4) 0.7331(3) -0.355(2) 0.165(6) Uani 1 1 d DU . .
H2E1 H 0.9262 0.7179 -0.2750 0.248 Uiso 1 1 calc R . .
H2E2 H 1.0847 0.7370 -0.3878 0.248 Uiso 1 1 calc R . .
H2E3 H 0.7935 0.7293 -0.4623 0.248 Uiso 1 1 calc R . .
C3E2 C 1.444(4) 0.8784(3) 0.7553(18) 0.136(4) Uani 1 1 d DU . .
H3E4 H 1.5467 0.8730 0.8674 0.204 Uiso 1 1 calc R . .
H3E5 H 1.2743 0.8845 0.7794 0.204 Uiso 1 1 calc R . .
H3E6 H 1.5332 0.8926 0.7015 0.204 Uiso 1 1 calc R . .
C3T C 1.074(3) 0.5609(3) 0.067(3) 0.157(6) Uani 1 1 d U . .
H3T1 H 1.1494 0.5682 -0.0339 0.235 Uiso 1 1 calc R . .
H3T2 H 0.9636 0.5460 0.0271 0.235 Uiso 1 1 calc R . .
H3T3 H 1.2121 0.5552 0.1595 0.235 Uiso 1 1 calc R . .
C2E2 C 0.804(4) 0.7793(3) -0.3960(17) 0.134(4) Uani 1 1 d DU . .
H2E4 H 0.7413 0.7954 -0.3457 0.201 Uiso 1 1 calc R . .
H2E5 H 0.6865 0.7743 -0.5028 0.201 Uiso 1 1 calc R . .
H2E6 H 0.9772 0.7822 -0.4279 0.201 Uiso 1 1 calc R . .
C1E2 C 1.391(5) 0.6777(4) 0.766(2) 0.179(6) Uani 1 1 d DU . .
H1E4 H 1.5047 0.6717 0.8720 0.268 Uiso 1 1 calc R . .
H1E5 H 1.2178 0.6810 0.7983 0.268 Uiso 1 1 calc R . .
H1E6 H 1.4598 0.6938 0.7214 0.268 Uiso 1 1 calc R . .


_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
O2 C2 1.206(7) . ?
C2G N2 1.454(8) . ?
C2G C2B 1.536(9) . ?
C2G C2D 1.528(10) . ?
C2G H2G 0.9800 . ?
N2 C1 1.346(8) . ?
N2 H2 0.8600 . ?
C3G N3 1.461(8) . ?
C3G C3D 1.495(9) . ?
C3G C3B 1.533(7) . ?
C3G H3G 0.9800 . ?
O1 C1 1.215(7) . ?
O3 C3 1.236(7) . ?
N4 C3 1.347(7) . ?
N4 C4G 1.452(7) . ?
N4 H4 0.8600 . ?
C1 C1A 1.519(8) . ?
N3 C2 1.348(8) . ?
N3 H3 0.8600 . ?
C3B C3A 1.514(8) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C2A C2B 1.509(9) . ?
C2A C2 1.524(8) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C1A C1B 1.500(9) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C3 C3A 1.507(7) . ?
C4G C4D 1.547(7) . ?
C4G C4B 1.545(8) . ?
C4G H4G 0.9800 . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C1G N1 1.429(12) . ?
C1G C1D 1.506(14) . ?
C1G C1B 1.505(10) . ?
C1G H1G 0.9800 . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
O C0 1.339(10) . ?
O C4T 1.451(10) . ?
O0 C0 1.200(9) . ?
C0 N1 1.341(11) . ?
C4D C4E1 1.534(10) . ?
C4D C4E2 1.532(10) . ?
C4D H4D 0.9800 . ?
N1 H1 0.8600 . ?
O4 C4 1.181(9) . ?
C4A C4 1.485(9) . ?
C4A C4B 1.508(9) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C4E2 H4E1 0.9600 . ?
C4E2 H4E2 0.9600 . ?
C4E2 H4E3 0.9600 . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
O5 C4 1.333(8) . ?
O5 C5 1.417(12) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4E1 H4E4 0.9600 . ?
C4E1 H4E5 0.9600 . ?
C4E1 H4E6 0.9600 . ?
C3D C3E2 1.504(9) . ?
C3D C3E1 1.545(8) . ?
C3D H3D 0.9800 . ?
C2D C2E2 1.512(9) . ?
C2D C2E1 1.532(9) . ?
C2D H2D 0.9800 . ?
C4T C1T 1.510(18) . ?
C4T C3T 1.486(16) . ?
C4T C2T 1.53(2) . ?
C1D C1E2 1.517(10) . ?
C1D C1E1 1.538(10) . ?
C1D H1D 0.9800 . ?
C3E1 H3E1 0.9600 . ?
C3E1 H3E2 0.9600 . ?
C3E1 H3E3 0.9600 . ?
C1T H1T1 0.9600 . ?
C1T H1T2 0.9600 . ?
C1T H1T3 0.9600 . ?
C2T H2T1 0.9600 . ?
C2T H2T2 0.9600 . ?
C2T H2T3 0.9600 . ?
C1E1 H1E1 0.9600 . ?
C1E1 H1E2 0.9600 . ?
C1E1 H1E3 0.9600 . ?
C2E1 H2E1 0.9600 . ?
C2E1 H2E2 0.9600 . ?
C2E1 H2E3 0.9600 . ?
C3E2 H3E4 0.9600 . ?
C3E2 H3E5 0.9600 . ?
C3E2 H3E6 0.9600 . ?
C3T H3T1 0.9600 . ?
C3T H3T2 0.9600 . ?
C3T H3T3 0.9600 . ?
C2E2 H2E4 0.9600 . ?
C2E2 H2E5 0.9600 . ?
C2E2 H2E6 0.9600 . ?
C1E2 H1E4 0.9600 . ?
C1E2 H1E5 0.9600 . ?
C1E2 H1E6 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
N2 C2G C2B 110.5(5) . . ?
N2 C2G C2D 108.6(6) . . ?
C2B C2G C2D 113.3(5) . . ?
N2 C2G H2G 108.1 . . ?
C2B C2G H2G 108.1 . . ?
C2D C2G H2G 108.1 . . ?
C1 N2 C2G 124.7(5) . . ?
C1 N2 H2 117.6 . . ?
C2G N2 H2 117.6 . . ?
N3 C3G C3D 107.5(6) . . ?
N3 C3G C3B 109.9(5) . . ?
C3D C3G C3B 114.1(5) . . ?
N3 C3G H3G 108.4 . . ?
C3D C3G H3G 108.4 . . ?
C3B C3G H3G 108.4 . . ?
C3 N4 C4G 123.8(4) . . ?
C3 N4 H4 118.1 . . ?
C4G N4 H4 118.1 . . ?
O1 C1 N2 122.7(5) . . ?
O1 C1 C1A 122.7(5) . . ?
N2 C1 C1A 114.6(5) . . ?
C2 N3 C3G 124.1(4) . . ?
C2 N3 H3 118.0 . . ?
C3G N3 H3 118.0 . . ?
C3A C3B C3G 113.2(5) . . ?
C3A C3B H3B1 108.9 . . ?
C3G C3B H3B1 108.9 . . ?
C3A C3B H3B2 108.9 . . ?
C3G C3B H3B2 108.9 . . ?
H3B1 C3B H3B2 107.8 . . ?
C2B C2A C2 112.9(5) . . ?
C2B C2A H2A1 109.0 . . ?
C2 C2A H2A1 109.0 . . ?
C2B C2A H2A2 109.0 . . ?
C2 C2A H2A2 109.0 . . ?
H2A1 C2A H2A2 107.8 . . ?
O2 C2 N3 122.8(5) . . ?
O2 C2 C2A 122.4(5) . . ?
N3 C2 C2A 114.8(5) . . ?
C1B C1A C1 115.4(5) . . ?
C1B C1A H1A1 108.4 . . ?
C1 C1A H1A1 108.4 . . ?
C1B C1A H1A2 108.4 . . ?
C1 C1A H1A2 108.4 . . ?
H1A1 C1A H1A2 107.5 . . ?
O3 C3 N4 121.1(5) . . ?
O3 C3 C3A 123.3(5) . . ?
N4 C3 C3A 115.6(4) . . ?
N4 C4G C4D 111.0(5) . . ?
N4 C4G C4B 109.5(4) . . ?
C4D C4G C4B 114.8(4) . . ?
N4 C4G H4G 107.1 . . ?
C4D C4G H4G 107.1 . . ?
C4B C4G H4G 107.1 . . ?
C2A C2B C2G 112.9(5) . . ?
C2A C2B H2B1 109.0 . . ?
C2G C2B H2B1 109.0 . . ?
C2A C2B H2B2 109.0 . . ?
C2G C2B H2B2 109.0 . . ?
H2B1 C2B H2B2 107.8 . . ?
C3 C3A C3B 112.5(5) . . ?
C3 C3A H3A1 109.1 . . ?
C3B C3A H3A1 109.1 . . ?
C3 C3A H3A2 109.1 . . ?
C3B C3A H3A2 109.1 . . ?
H3A1 C3A H3A2 107.8 . . ?
N1 C1G C1D 106.6(9) . . ?
N1 C1G C1B 112.3(7) . . ?
C1D C1G C1B 115.0(8) . . ?
N1 C1G H1G 107.5 . . ?
C1D C1G H1G 107.5 . . ?
C1B C1G H1G 107.5 . . ?
C1G C1B C1A 112.3(6) . . ?
C1G C1B H1B1 109.1 . . ?
C1A C1B H1B1 109.1 . . ?
C1G C1B H1B2 109.1 . . ?
C1A C1B H1B2 109.1 . . ?
H1B1 C1B H1B2 107.9 . . ?
C0 O C4T 119.7(6) . . ?
O0 C0 N1 123.3(8) . . ?
O0 C0 O 126.6(8) . . ?
N1 C0 O 110.0(6) . . ?
C4E1 C4D C4G 110.5(6) . . ?
C4E1 C4D C4E2 111.3(6) . . ?
C4G C4D C4E2 112.8(5) . . ?
C4E1 C4D H4D 107.3 . . ?
C4G C4D H4D 107.3 . . ?
C4E2 C4D H4D 107.3 . . ?
C0 N1 C1G 123.5(7) . . ?
C0 N1 H1 118.2 . . ?
C1G N1 H1 118.2 . . ?
C4 C4A C4B 113.9(5) . . ?
C4 C4A H4A1 108.8 . . ?
C4B C4A H4A1 108.8 . . ?
C4 C4A H4A2 108.8 . . ?
C4B C4A H4A2 108.8 . . ?
H4A1 C4A H4A2 107.7 . . ?
C4D C4E2 H4E1 109.5 . . ?
C4D C4E2 H4E2 109.5 . . ?
H4E1 C4E2 H4E2 109.5 . . ?
C4D C4E2 H4E3 109.5 . . ?
H4E1 C4E2 H4E3 109.5 . . ?
H4E2 C4E2 H4E3 109.5 . . ?
C4A C4B C4G 111.3(5) . . ?
C4A C4B H4B1 109.4 . . ?
C4G C4B H4B1 109.4 . . ?
C4A C4B H4B2 109.4 . . ?
C4G C4B H4B2 109.4 . . ?
H4B1 C4B H4B2 108.0 . . ?
C4 O5 C5 118.8(7) . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C4 O5 122.4(6) . . ?
O4 C4 C4A 127.1(6) . . ?
O5 C4 C4A 110.5(6) . . ?
C4D C4E1 H4E4 109.5 . . ?
C4D C4E1 H4E5 109.5 . . ?
H4E4 C4E1 H4E5 109.5 . . ?
C4D C4E1 H4E6 109.5 . . ?
H4E4 C4E1 H4E6 109.5 . . ?
H4E5 C4E1 H4E6 109.5 . . ?
C3E2 C3D C3G 116.1(10) . . ?
C3E2 C3D C3E1 104.0(10) . . ?
C3G C3D C3E1 111.8(7) . . ?
C3E2 C3D H3D 108.2 . . ?
C3G C3D H3D 108.2 . . ?
C3E1 C3D H3D 108.2 . . ?
C2E2 C2D C2E1 103.7(10) . . ?
C2E2 C2D C2G 115.9(9) . . ?
C2E1 C2D C2G 110.5(8) . . ?
C2E2 C2D H2D 108.8 . . ?
C2E1 C2D H2D 108.8 . . ?
C2G C2D H2D 108.8 . . ?
O C4T C1T 111.7(11) . . ?
O C4T C3T 104.0(8) . . ?
C1T C4T C3T 110.9(12) . . ?
O C4T C2T 108.7(9) . . ?
C1T C4T C2T 112.6(9) . . ?
C3T C4T C2T 108.5(13) . . ?
C1G C1D C1E2 115.3(14) . . ?
C1G C1D C1E1 110.5(12) . . ?
C1E2 C1D C1E1 105.3(18) . . ?
C1G C1D H1D 108.5 . . ?
C1E2 C1D H1D 108.5 . . ?
C1E1 C1D H1D 108.5 . . ?
C3D C3E1 H3E1 109.5 . . ?
C3D C3E1 H3E2 109.5 . . ?
H3E1 C3E1 H3E2 109.5 . . ?
C3D C3E1 H3E3 109.5 . . ?
H3E1 C3E1 H3E3 109.5 . . ?
H3E2 C3E1 H3E3 109.5 . . ?
C4T C1T H1T1 109.5 . . ?
C4T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C4T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C4T C2T H2T1 109.5 . . ?
C4T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C4T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
C1D C1E1 H1E1 109.5 . . ?
C1D C1E1 H1E2 109.5 . . ?
H1E1 C1E1 H1E2 109.5 . . ?
C1D C1E1 H1E3 109.5 . . ?
H1E1 C1E1 H1E3 109.5 . . ?
H1E2 C1E1 H1E3 109.5 . . ?
C2D C2E1 H2E1 109.5 . . ?
C2D C2E1 H2E2 109.5 . . ?
H2E1 C2E1 H2E2 109.5 . . ?
C2D C2E1 H2E3 109.5 . . ?
H2E1 C2E1 H2E3 109.5 . . ?
H2E2 C2E1 H2E3 109.5 . . ?
C3D C3E2 H3E4 109.5 . . ?
C3D C3E2 H3E5 109.5 . . ?
H3E4 C3E2 H3E5 109.5 . . ?
C3D C3E2 H3E6 109.5 . . ?
H3E4 C3E2 H3E6 109.5 . . ?
H3E5 C3E2 H3E6 109.5 . . ?
C4T C3T H3T1 109.5 . . ?
C4T C3T H3T2 109.5 . . ?
H3T1 C3T H3T2 109.5 . . ?
C4T C3T H3T3 109.5 . . ?
H3T1 C3T H3T3 109.5 . . ?
H3T2 C3T H3T3 109.5 . . ?
C2D C2E2 H2E4 109.5 . . ?
C2D C2E2 H2E5 109.5 . . ?
H2E4 C2E2 H2E5 109.5 . . ?
C2D C2E2 H2E6 109.5 . . ?
H2E4 C2E2 H2E6 109.5 . . ?
H2E5 C2E2 H2E6 109.5 . . ?
C1D C1E2 H1E4 109.5 . . ?
C1D C1E2 H1E5 109.5 . . ?
H1E4 C1E2 H1E5 109.5 . . ?
C1D C1E2 H1E6 109.5 . . ?
H1E4 C1E2 H1E6 109.5 . . ?
H1E5 C1E2 H1E6 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2B C2G N2 C1 -116.9(6) . . . . ?
C2D C2G N2 C1 118.2(7) . . . . ?
C2G N2 C1 O1 9.2(10) . . . . ?
C2G N2 C1 C1A -170.1(6) . . . . ?
C3D C3G N3 C2 117.5(7) . . . . ?
C3B C3G N3 C2 -117.8(6) . . . . ?
N3 C3G C3B C3A 65.6(7) . . . . ?
C3D C3G C3B C3A -173.5(8) . . . . ?
C3G N3 C2 O2 5.2(9) . . . . ?
C3G N3 C2 C2A -172.6(5) . . . . ?
C2B C2A C2 O2 37.5(8) . . . . ?
C2B C2A C2 N3 -144.6(5) . . . . ?
O1 C1 C1A C1B 35.4(9) . . . . ?
N2 C1 C1A C1B -145.2(6) . . . . ?
C4G N4 C3 O3 0.0(9) . . . . ?
C4G N4 C3 C3A 179.9(5) . . . . ?
C3 N4 C4G C4D 84.0(6) . . . . ?
C3 N4 C4G C4B -148.2(5) . . . . ?
C2 C2A C2B C2G 178.4(5) . . . . ?
N2 C2G C2B C2A 68.3(6) . . . . ?
C2D C2G C2B C2A -169.5(7) . . . . ?
O3 C3 C3A C3B 36.3(8) . . . . ?
N4 C3 C3A C3B -143.7(6) . . . . ?
C3G C3B C3A C3 176.9(5) . . . . ?
N1 C1G C1B C1A 68.5(8) . . . . ?
C1D C1G C1B C1A -169.3(10) . . . . ?
C1 C1A C1B C1G -179.4(6) . . . . ?
C4T O C0 O0 -2.8(18) . . . . ?
C4T O C0 N1 178.7(11) . . . . ?
N4 C4G C4D C4E1 -172.0(5) . . . . ?
C4B C4G C4D C4E1 63.2(6) . . . . ?
N4 C4G C4D C4E2 62.8(7) . . . . ?
C4B C4G C4D C4E2 -62.0(7) . . . . ?
O0 C0 N1 C1G 15.2(17) . . . . ?
O C0 N1 C1G -166.2(9) . . . . ?
C1D C1G N1 C0 105.7(11) . . . . ?
C1B C1G N1 C0 -127.4(9) . . . . ?
C4 C4A C4B C4G 174.0(6) . . . . ?
N4 C4G C4B C4A 63.9(6) . . . . ?
C4D C4G C4B C4A -170.6(5) . . . . ?
C5 O5 C4 O4 4.0(15) . . . . ?
C5 O5 C4 C4A -176.5(10) . . . . ?
C4B C4A C4 O4 8.0(11) . . . . ?
C4B C4A C4 O5 -171.5(7) . . . . ?
N3 C3G C3D C3E2 174.0(9) . . . . ?
C3B C3G C3D C3E2 51.8(12) . . . . ?
N3 C3G C3D C3E1 -67.0(12) . . . . ?
C3B C3G C3D C3E1 170.9(10) . . . . ?
N2 C2G C2D C2E2 179.6(9) . . . . ?
C2B C2G C2D C2E2 56.3(11) . . . . ?
N2 C2G C2D C2E1 -62.8(12) . . . . ?
C2B C2G C2D C2E1 173.9(10) . . . . ?
C0 O C4T C1T -60.0(14) . . . . ?
C0 O C4T C3T -179.7(13) . . . . ?
C0 O C4T C2T 64.9(14) . . . . ?
N1 C1G C1D C1E2 180.0(14) . . . . ?
C1B C1G C1D C1E2 54.8(18) . . . . ?
N1 C1G C1D C1E1 -60.8(19) . . . . ?
C1B C1G C1D C1E1 174.0(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        69.01
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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_SGVRGV
_database_code_depnum_ccdc_archive 'CCDC 1038828'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 t-Butyloxycarbonyl-gamma-S-Valyl-gamma-R-Valyl-methyl ester      
;
_chemical_name_common            Boc-Gamma-S-Val-Gamma-R-Val-OMe
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H38 N2 O5'
_chemical_formula_sum            'C20 H38 N2 O5'
_chemical_formula_weight         386.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0000 '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 0.0311 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   28.9383(8)
_cell_length_b                   5.14190(10)
_cell_length_c                   18.4128(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.3230(10)
_cell_angle_gamma                90.00
_cell_volume                     2364.96(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'rectangular block'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'BRUKER AXS SMART APEXII ULTRA CCD with Cu source'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6864
_diffrn_reflns_av_R_equivalents  0.0030
_diffrn_reflns_av_sigmaI/netI    0.0065
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         70.11
_reflns_number_total             2405
_reflns_number_gt                2116
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'BRUKER AXS SMART APEXII ULTRA CCD with Cu source'
_computing_cell_refinement       ?
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXD (Schneider and Sheldrick, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1284P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_number_reflns         2405
_refine_ls_number_parameters     300
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1485
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.142
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.34163(7) 0.1991(4) 0.78344(11) 0.0663(5) Uani 1 1 d . . .
O O 0.50816(6) -0.0675(4) 0.67894(14) 0.0756(5) Uani 1 1 d . . .
C1G C 0.36491(8) -0.0190(5) 0.57657(12) 0.0554(5) Uani 1 1 d D . .
C1 C 0.34274(7) -0.0341(4) 0.76799(11) 0.0505(5) Uani 1 1 d . . .
O0 O 0.44750(8) -0.3972(4) 0.63562(16) 0.0799(6) Uani 1 1 d . . .
C1B C 0.34150(8) 0.0573(5) 0.63169(12) 0.0572(5) Uani 1 1 d D . .
N1 N 0.42273(7) 0.0253(4) 0.62292(13) 0.0594(5) Uani 1 1 d D . .
N2 N 0.33060(7) -0.2235(4) 0.80520(10) 0.0529(4) Uani 1 1 d D . .
C2G C 0.31980(9) -0.1797(5) 0.87397(13) 0.0612(6) Uani 1 1 d D . .
C0 C 0.45814(9) -0.1676(5) 0.64459(15) 0.0584(5) Uani 1 1 d . . .
C1A C 0.35977(8) -0.1240(5) 0.70658(12) 0.0538(5) Uani 1 1 d D . .
C4T C 0.55449(9) -0.2407(6) 0.70807(18) 0.0759(7) Uani 1 1 d . . .
C1D C 0.33892(11) 0.1256(8) 0.49165(16) 0.0779(8) Uani 1 1 d D . .
C2D C 0.25890(14) -0.1808(9) 0.8403(2) 0.0940(10) Uani 1 1 d D . .
C2B C 0.34870(11) -0.3886(6) 0.94054(15) 0.0698(6) Uani 1 1 d D . .
O3 O 0.48855(9) -0.5633(8) 1.08109(16) 0.1175(11) Uani 1 1 d . . .
O2 O 0.41450(12) -0.7834(7) 1.05100(15) 0.1137(9) Uani 1 1 d . . .
C2A C 0.40825(12) -0.3889(8) 0.97669(16) 0.0829(8) Uani 1 1 d D . .
H2A1 H 0.4158 -0.4072 0.9313 0.100 Uiso 1 1 calc RD . .
H2A2 H 0.4227 -0.2232 1.0040 0.100 Uiso 1 1 calc RD . .
C2T C 0.55038(13) -0.3953(10) 0.6360(2) 0.0981(10) Uani 1 1 d . . .
H2T1 H 0.5395 -0.2832 0.5884 0.147 Uiso 1 1 calc R . .
H2T2 H 0.5244 -0.5312 0.6215 0.147 Uiso 1 1 calc R . .
H2T3 H 0.5846 -0.4705 0.6520 0.147 Uiso 1 1 calc R . .
C3T C 0.55909(14) -0.4118(10) 0.7795(2) 0.0987(10) Uani 1 1 d . . .
H3T1 H 0.5323 -0.5456 0.7566 0.148 Uiso 1 1 calc R . .
H3T2 H 0.5538 -0.3070 0.8180 0.148 Uiso 1 1 calc R . .
H3T3 H 0.5940 -0.4898 0.8088 0.148 Uiso 1 1 calc R . .
C1E2 C 0.36932(15) 0.072(2) 0.4454(2) 0.143(3) Uani 1 1 d . . .
H1E1 H 0.3532 0.1681 0.3936 0.215 Uiso 1 1 calc R . .
H1E2 H 0.3680 -0.1104 0.4336 0.215 Uiso 1 1 calc R . .
H1E3 H 0.4059 0.1253 0.4800 0.215 Uiso 1 1 calc R . .
C2 C 0.43546(13) -0.6018(8) 1.03861(15) 0.0843(9) Uani 1 1 d . . .
C1T C 0.60068(12) -0.0514(9) 0.7419(4) 0.1241(16) Uani 1 1 d . . .
H1T1 H 0.6043 0.0333 0.7910 0.186 Uiso 1 1 calc R . .
H1T2 H 0.5940 0.0765 0.6997 0.186 Uiso 1 1 calc R . .
H1T3 H 0.6331 -0.1435 0.7565 0.186 Uiso 1 1 calc R . .
C1E1 C 0.28074(11) 0.0484(14) 0.43730(17) 0.1124(16) Uani 1 1 d . . .
H1E4 H 0.2627 0.0700 0.4686 0.169 Uiso 1 1 calc R . .
H1E5 H 0.2786 -0.1303 0.4208 0.169 Uiso 1 1 calc R . .
H1E6 H 0.2641 0.1564 0.3881 0.169 Uiso 1 1 calc R . .
C2E1 C 0.22702(13) -0.0074(11) 0.7678(2) 0.1073(12) Uani 1 1 d . . .
H2E1 H 0.2345 0.1705 0.7858 0.161 Uiso 1 1 calc R . .
H2E2 H 0.1896 -0.0419 0.7451 0.161 Uiso 1 1 calc R . .
H2E3 H 0.2363 -0.0382 0.7253 0.161 Uiso 1 1 calc R . .
C3 C 0.52036(18) -0.7633(16) 1.1392(3) 0.144(2) Uani 1 1 d . . .
H3A H 0.5178 -0.9193 1.1088 0.216 Uiso 1 1 calc R . .
H3B H 0.5075 -0.7966 1.1772 0.216 Uiso 1 1 calc R . .
H3C H 0.5570 -0.7078 1.1704 0.216 Uiso 1 1 calc R . .
C2E2 C 0.2484(2) -0.101(2) 0.9119(4) 0.175(4) Uani 1 1 d . . .
H2E4 H 0.2149 -0.1724 0.9011 0.263 Uiso 1 1 calc R . .
H2E5 H 0.2471 0.0855 0.9144 0.263 Uiso 1 1 calc R . .
H2E6 H 0.2767 -0.1657 0.9646 0.263 Uiso 1 1 calc R . .
H2D H 0.2349(9) -0.336(5) 0.8122(14) 0.053(6) Uiso 1 1 d D . .
H1B1 H 0.3499(11) 0.236(4) 0.6474(18) 0.075(8) Uiso 1 1 d D . .
H1G H 0.3586(9) -0.205(4) 0.5661(12) 0.048(6) Uiso 1 1 d D . .
H2G H 0.3347(8) -0.013(4) 0.8965(13) 0.041(5) Uiso 1 1 d D . .
H1A1 H 0.3467(9) -0.300(4) 0.6929(15) 0.060(6) Uiso 1 1 d D . .
H2 H 0.3323(11) -0.383(4) 0.7930(16) 0.066(8) Uiso 1 1 d D . .
H1D H 0.3336(10) 0.313(4) 0.4867(16) 0.056(6) Uiso 1 1 d D . .
H1B2 H 0.3026(7) 0.061(8) 0.5956(14) 0.069(7) Uiso 1 1 d D . .
H1 H 0.4346(13) 0.182(5) 0.631(2) 0.084(10) Uiso 1 1 d D . .
H2B1 H 0.3390(13) -0.566(4) 0.9179(19) 0.078(9) Uiso 1 1 d D . .
H1A2 H 0.3973(7) -0.153(7) 0.7362(17) 0.075(7) Uiso 1 1 d D . .
H2B2 H 0.3523(14) -0.349(11) 0.9926(16) 0.110(12) Uiso 1 1 d D . .


_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
O1 C1 1.236(3) . ?
O C0 1.355(3) . ?
O C4T 1.467(3) . ?
C1G N1 1.462(3) . ?
C1G C1B 1.529(3) . ?
C1G C1D 1.541(3) . ?
C1G H1G 0.976(18) . ?
C1 N2 1.336(3) . ?
C1 C1A 1.516(3) . ?
O0 C0 1.211(3) . ?
C1B C1A 1.521(3) . ?
C1B H1B1 0.96(2) . ?
C1B H1B2 0.977(17) . ?
N1 C0 1.334(3) . ?
N1 H1 0.86(2) . ?
N2 C2G 1.467(3) . ?
N2 H2 0.857(19) . ?
C2G C2B 1.523(4) . ?
C2G C2D 1.545(4) . ?
C2G H2G 0.956(18) . ?
C1A H1A1 0.963(19) . ?
C1A H1A2 0.949(18) . ?
C4T C2T 1.499(5) . ?
C4T C1T 1.511(5) . ?
C4T C3T 1.532(5) . ?
C1D C1E1 1.514(4) . ?
C1D C1E2 1.527(4) . ?
C1D H1D 0.974(19) . ?
C2D C2E1 1.479(6) . ?
C2D C2E2 1.551(6) . ?
C2D H2D 1.012(18) . ?
C2B C2A 1.501(4) . ?
C2B H2B1 0.98(2) . ?
C2B H2B2 0.933(19) . ?
O3 C2 1.341(4) . ?
O3 C3 1.434(6) . ?
O2 C2 1.196(5) . ?
C2A C2 1.487(5) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C2T H2T1 0.9600 . ?
C2T H2T2 0.9600 . ?
C2T H2T3 0.9600 . ?
C3T H3T1 0.9600 . ?
C3T H3T2 0.9600 . ?
C3T H3T3 0.9600 . ?
C1E2 H1E1 0.9600 . ?
C1E2 H1E2 0.9600 . ?
C1E2 H1E3 0.9600 . ?
C1T H1T1 0.9600 . ?
C1T H1T2 0.9600 . ?
C1T H1T3 0.9600 . ?
C1E1 H1E4 0.9600 . ?
C1E1 H1E5 0.9600 . ?
C1E1 H1E6 0.9600 . ?
C2E1 H2E1 0.9600 . ?
C2E1 H2E2 0.9600 . ?
C2E1 H2E3 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2E2 H2E4 0.9600 . ?
C2E2 H2E5 0.9600 . ?
C2E2 H2E6 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
C0 O C4T 120.2(2) . . ?
N1 C1G C1B 109.42(16) . . ?
N1 C1G C1D 110.2(2) . . ?
C1B C1G C1D 113.4(2) . . ?
N1 C1G H1G 108.2(13) . . ?
C1B C1G H1G 106.3(13) . . ?
C1D C1G H1G 109.1(13) . . ?
O1 C1 N2 123.04(19) . . ?
O1 C1 C1A 121.5(2) . . ?
N2 C1 C1A 115.40(19) . . ?
C1A C1B C1G 112.14(19) . . ?
C1A C1B H1B1 113.3(18) . . ?
C1G C1B H1B1 108.4(18) . . ?
C1A C1B H1B2 112.6(19) . . ?
C1G C1B H1B2 107.4(15) . . ?
H1B1 C1B H1B2 102(3) . . ?
C0 N1 C1G 122.6(2) . . ?
C0 N1 H1 118(2) . . ?
C1G N1 H1 119(2) . . ?
C1 N2 C2G 123.81(19) . . ?
C1 N2 H2 120(2) . . ?
C2G N2 H2 116(2) . . ?
N2 C2G C2B 108.45(19) . . ?
N2 C2G C2D 110.5(2) . . ?
C2B C2G C2D 111.8(2) . . ?
N2 C2G H2G 105.5(13) . . ?
C2B C2G H2G 109.9(14) . . ?
C2D C2G H2G 110.5(13) . . ?
O0 C0 N1 125.5(2) . . ?
O0 C0 O 124.9(2) . . ?
N1 C0 O 109.6(2) . . ?
C1 C1A C1B 113.22(18) . . ?
C1 C1A H1A1 104.4(16) . . ?
C1B C1A H1A1 115.3(15) . . ?
C1 C1A H1A2 109.2(17) . . ?
C1B C1A H1A2 113.0(19) . . ?
H1A1 C1A H1A2 101(3) . . ?
O C4T C2T 110.4(2) . . ?
O C4T C1T 102.4(3) . . ?
C2T C4T C1T 111.4(3) . . ?
O C4T C3T 109.2(2) . . ?
C2T C4T C3T 112.9(3) . . ?
C1T C4T C3T 109.9(3) . . ?
C1E1 C1D C1E2 110.2(3) . . ?
C1E1 C1D C1G 110.8(3) . . ?
C1E2 C1D C1G 110.8(3) . . ?
C1E1 C1D H1D 97.3(16) . . ?
C1E2 C1D H1D 103.6(16) . . ?
C1G C1D H1D 123.1(16) . . ?
C2E1 C2D C2G 115.2(3) . . ?
C2E1 C2D C2E2 107.9(4) . . ?
C2G C2D C2E2 109.3(4) . . ?
C2E1 C2D H2D 93.4(15) . . ?
C2G C2D H2D 123.8(15) . . ?
C2E2 C2D H2D 105.5(14) . . ?
C2A C2B C2G 113.5(2) . . ?
C2A C2B H2B1 101.8(19) . . ?
C2G C2B H2B1 113(2) . . ?
C2A C2B H2B2 92(2) . . ?
C2G C2B H2B2 114(3) . . ?
H2B1 C2B H2B2 120(4) . . ?
C2 O3 C3 116.4(4) . . ?
C2 C2A C2B 112.7(3) . . ?
C2 C2A H2A1 109.1 . . ?
C2B C2A H2A1 109.1 . . ?
C2 C2A H2A2 109.1 . . ?
C2B C2A H2A2 109.1 . . ?
H2A1 C2A H2A2 107.8 . . ?
C4T C2T H2T1 109.5 . . ?
C4T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C4T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
C4T C3T H3T1 109.5 . . ?
C4T C3T H3T2 109.5 . . ?
H3T1 C3T H3T2 109.5 . . ?
C4T C3T H3T3 109.5 . . ?
H3T1 C3T H3T3 109.5 . . ?
H3T2 C3T H3T3 109.5 . . ?
C1D C1E2 H1E1 109.5 . . ?
C1D C1E2 H1E2 109.5 . . ?
H1E1 C1E2 H1E2 109.5 . . ?
C1D C1E2 H1E3 109.5 . . ?
H1E1 C1E2 H1E3 109.5 . . ?
H1E2 C1E2 H1E3 109.5 . . ?
O2 C2 O3 123.1(3) . . ?
O2 C2 C2A 126.7(3) . . ?
O3 C2 C2A 110.2(3) . . ?
C4T C1T H1T1 109.5 . . ?
C4T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C4T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C1D C1E1 H1E4 109.5 . . ?
C1D C1E1 H1E5 109.5 . . ?
H1E4 C1E1 H1E5 109.5 . . ?
C1D C1E1 H1E6 109.5 . . ?
H1E4 C1E1 H1E6 109.5 . . ?
H1E5 C1E1 H1E6 109.5 . . ?
C2D C2E1 H2E1 109.5 . . ?
C2D C2E1 H2E2 109.5 . . ?
H2E1 C2E1 H2E2 109.5 . . ?
C2D C2E1 H2E3 109.5 . . ?
H2E1 C2E1 H2E3 109.5 . . ?
H2E2 C2E1 H2E3 109.5 . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2D C2E2 H2E4 109.5 . . ?
C2D C2E2 H2E5 109.5 . . ?
H2E4 C2E2 H2E5 109.5 . . ?
C2D C2E2 H2E6 109.5 . . ?
H2E4 C2E2 H2E6 109.5 . . ?
H2E5 C2E2 H2E6 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1G C1B C1A -67.7(3) . . . . ?
C1D C1G C1B C1A 168.8(2) . . . . ?
C1B C1G N1 C0 115.7(2) . . . . ?
C1D C1G N1 C0 -119.0(3) . . . . ?
O1 C1 N2 C2G -6.2(3) . . . . ?
C1A C1 N2 C2G 172.06(18) . . . . ?
C1 N2 C2G C2B -136.4(2) . . . . ?
C1 N2 C2G C2D 100.7(3) . . . . ?
C1G N1 C0 O0 -6.8(4) . . . . ?
C1G N1 C0 O 173.71(19) . . . . ?
C4T O C0 O0 0.5(4) . . . . ?
C4T O C0 N1 -180.0(2) . . . . ?
O1 C1 C1A C1B -36.5(3) . . . . ?
N2 C1 C1A C1B 145.18(19) . . . . ?
C1G C1B C1A C1 172.95(18) . . . . ?
C0 O C4T C2T 62.1(3) . . . . ?
C0 O C4T C1T -179.2(3) . . . . ?
C0 O C4T C3T -62.7(3) . . . . ?
N1 C1G C1D C1E1 171.2(3) . . . . ?
C1B C1G C1D C1E1 -65.8(4) . . . . ?
N1 C1G C1D C1E2 48.5(5) . . . . ?
C1B C1G C1D C1E2 171.6(4) . . . . ?
N2 C2G C2D C2E1 -51.5(4) . . . . ?
C2B C2G C2D C2E1 -172.4(3) . . . . ?
N2 C2G C2D C2E2 -173.1(5) . . . . ?
C2B C2G C2D C2E2 66.0(6) . . . . ?
N2 C2G C2B C2A 59.6(3) . . . . ?
C2D C2G C2B C2A -178.3(3) . . . . ?
C2G C2B C2A C2 -177.3(2) . . . . ?
C3 O3 C2 O2 4.5(5) . . . . ?
C3 O3 C2 C2A -175.9(4) . . . . ?
C2B C2A C2 O2 11.9(5) . . . . ?
C2B C2A C2 O3 -167.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        70.11
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.040
####################################################################### 
# 
# 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_USGL4
_database_code_depnum_ccdc_archive 'CCDC 1038829'
_audit_update_record             
;
2014-12-10 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 t-Butyloxycarbonyl-[alpha Amino isobutyryl-S-gamma-leucyl]2-methyl ester   
;
_chemical_name_common            Boc-[Aib-S-Gamma-Val]2-OMe
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H63 N5 O8'
_chemical_formula_sum            'C33 H63 N5 O8'
_chemical_formula_weight         657.88

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   9.901(2)
_cell_length_b                   10.527(3)
_cell_length_c                   10.553(2)
_cell_angle_alpha                100.403(12)
_cell_angle_beta                 106.665(13)
_cell_angle_gamma                93.047(14)
_cell_volume                     1030.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'rectangular block'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             360
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Axs Kappa ApexII CCD with Mo source'
_diffrn_measurement_method       'omega and phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17289
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.1272
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         30.10
_reflns_number_total             5851
_reflns_number_gt                1991
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       ?
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXD (Schneider and Sheldrick, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1494P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_number_reflns         5851
_refine_ls_number_parameters     427
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2325
_refine_ls_R_factor_gt           0.0856
_refine_ls_wR_factor_ref         0.2875
_refine_ls_wR_factor_gt          0.2109
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_restrained_S_all      0.905
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
H1 H 0.309(4) 1.055(4) -0.066(4) 0.015(10) Uiso 1 1 d . . .
H4 H 0.427(6) 0.511(3) -0.104(6) 0.046(15) Uiso 1 1 d D . .
H3 H 0.188(7) 0.593(3) -0.104(6) 0.07(2) Uiso 1 1 d D . .
O O 0.1223(5) 0.9850(4) -0.0059(5) 0.0771(14) Uani 1 1 d . . .
N4 N 0.4416(6) 0.4315(5) -0.1024(5) 0.0619(14) Uani 1 1 d D . .
O0 O 0.2166(5) 0.7925(4) -0.0202(5) 0.0737(13) Uani 1 1 d . . .
N1 N 0.3160(5) 0.9686(5) -0.0689(5) 0.0612(14) Uani 1 1 d . . .
O1 O 0.4729(5) 0.6890(4) -0.1594(4) 0.0700(12) Uani 1 1 d . . .
O3 O 0.3640(6) 0.2508(5) -0.0461(6) 0.0905(17) Uani 1 1 d . . .
C1 C 0.4075(7) 0.7821(6) -0.1839(6) 0.0557(15) Uani 1 1 d . . .
N2 N 0.3122(7) 0.7806(6) -0.3007(6) 0.0738(16) Uani 1 1 d D . .
H2 H 0.2670 0.8475 -0.3103 0.089 Uiso 1 1 calc RD . .
C4G C 0.5794(8) 0.3938(7) -0.1060(7) 0.0715(18) Uani 1 1 d . . .
H4G H 0.5864 0.3076 -0.0833 0.086 Uiso 1 1 calc R . .
C0 C 0.2167(7) 0.9053(7) -0.0300(7) 0.0649(17) Uani 1 1 d . . .
C1A C 0.4440(7) 0.9114(6) -0.0808(6) 0.0578(16) Uani 1 1 d . . .
N3 N 0.1699(6) 0.5137(5) -0.1487(7) 0.0723(15) Uani 1 1 d D . .
C3 C 0.3441(8) 0.3590(6) -0.0727(6) 0.0659(18) Uani 1 1 d . . .
C1B1 C 0.5362(8) 0.8928(7) 0.0570(7) 0.0717(18) Uani 1 1 d . . .
H1B1 H 0.5581 0.9746 0.1200 0.108 Uiso 1 1 calc R . .
H1B2 H 0.6226 0.8604 0.0480 0.108 Uiso 1 1 calc R . .
H1B3 H 0.4858 0.8316 0.0892 0.108 Uiso 1 1 calc R . .
C2G C 0.2795(10) 0.6685(8) -0.4164(8) 0.088(2) Uani 1 1 d . . .
H2G H 0.3341 0.5980 -0.3883 0.105 Uiso 1 1 calc R . .
C3A C 0.2111(8) 0.4169(6) -0.0621(8) 0.074(2) Uani 1 1 d . . .
C4D C 0.7006(8) 0.4873(7) -0.0009(8) 0.079(2) Uani 1 1 d . . .
H4D1 H 0.7899 0.4610 -0.0113 0.095 Uiso 1 1 calc R . .
H4D2 H 0.6929 0.5737 -0.0206 0.095 Uiso 1 1 calc R . .
C1B2 C 0.5280(8) 1.0044(6) -0.1349(8) 0.0744(19) Uani 1 1 d . . .
H1B4 H 0.5536 1.0867 -0.0727 0.112 Uiso 1 1 calc R . .
H1B5 H 0.4704 1.0164 -0.2211 0.112 Uiso 1 1 calc R . .
H1B6 H 0.6123 0.9682 -0.1445 0.112 Uiso 1 1 calc R . .
C4E C 0.7052(10) 0.4950(9) 0.1436(8) 0.094(2) Uani 1 1 d . . .
H4E H 0.6091 0.5046 0.1492 0.112 Uiso 1 1 calc R . .
O2 O 0.1446(7) 0.3811(6) -0.3488(6) 0.1027(18) Uani 1 1 d . . .
C4T C 0.0049(9) 0.9376(8) 0.0399(10) 0.093(3) Uani 1 1 d . . .
C4B C 0.5930(9) 0.3825(8) -0.2479(8) 0.087(2) Uani 1 1 d . . .
H4B1 H 0.5931 0.4682 -0.2695 0.105 Uiso 1 1 calc R . .
H4B2 H 0.6836 0.3519 -0.2486 0.105 Uiso 1 1 calc R . .
C4A C 0.4773(11) 0.2928(9) -0.3559(8) 0.098(3) Uani 1 1 d . . .
H4A1 H 0.4701 0.2098 -0.3293 0.118 Uiso 1 1 calc R . .
H4A2 H 0.3879 0.3287 -0.3621 0.118 Uiso 1 1 calc R . .
C3B1 C 0.2422(13) 0.4934(10) 0.0814(9) 0.117(4) Uani 1 1 d . . .
H3B1 H 0.1600 0.5338 0.0910 0.176 Uiso 1 1 calc R . .
H3B2 H 0.3205 0.5590 0.1007 0.176 Uiso 1 1 calc R . .
H3B3 H 0.2658 0.4357 0.1434 0.176 Uiso 1 1 calc R . .
C2 C 0.1293(9) 0.4860(8) -0.2844(9) 0.083(2) Uani 1 1 d . . .
C2D C 0.3242(14) 0.7123(10) -0.5320(8) 0.116(4) Uani 1 1 d . . .
H2D1 H 0.2998 0.6392 -0.6080 0.139 Uiso 1 1 calc R . .
H2D2 H 0.2666 0.7799 -0.5602 0.139 Uiso 1 1 calc R . .
C2B C 0.1243(11) 0.6211(9) -0.4618(9) 0.100(3) Uani 1 1 d . . .
H2B1 H 0.1075 0.5420 -0.5303 0.120 Uiso 1 1 calc R . .
H2B2 H 0.0717 0.6857 -0.5035 0.120 Uiso 1 1 calc R . .
C2A C 0.0665(10) 0.5936(9) -0.3480(10) 0.100(3) Uani 1 1 d . . .
H2A1 H 0.0848 0.6722 -0.2788 0.120 Uiso 1 1 calc R . .
H2A2 H -0.0355 0.5719 -0.3841 0.120 Uiso 1 1 calc R . .
C3T C -0.0702(10) 1.0583(9) 0.0568(13) 0.117(4) Uani 1 1 d . . .
H3T1 H -0.1071 1.0819 -0.0294 0.175 Uiso 1 1 calc R . .
H3T2 H -0.0043 1.1283 0.1180 0.175 Uiso 1 1 calc R . .
H3T3 H -0.1467 1.0412 0.0924 0.175 Uiso 1 1 calc R . .
O5 O 0.3959(11) 0.2229(9) -0.5896(8) 0.143(3) Uani 1 1 d . . .
C3B2 C 0.0884(10) 0.3085(9) -0.0993(13) 0.118(4) Uani 1 1 d . . .
H3B4 H 0.0026 0.3461 -0.0975 0.176 Uiso 1 1 calc R . .
H3B5 H 0.1090 0.2524 -0.0354 0.176 Uiso 1 1 calc R . .
H3B6 H 0.0769 0.2591 -0.1883 0.176 Uiso 1 1 calc R . .
C2E C 0.4784(15) 0.7630(12) -0.5058(10) 0.125(4) Uani 1 1 d . . .
H2E H 0.5048 0.8344 -0.4264 0.150 Uiso 1 1 calc R . .
O4 O 0.6127(15) 0.3029(18) -0.5103(10) 0.239(7) Uani 1 1 d . . .
C4F2 C 0.7498(18) 0.3690(13) 0.1910(12) 0.159(5) Uani 1 1 d . . .
H4F1 H 0.6862 0.2961 0.1323 0.238 Uiso 1 1 calc R . .
H4F2 H 0.7461 0.3742 0.2817 0.238 Uiso 1 1 calc R . .
H4F3 H 0.8447 0.3581 0.1885 0.238 Uiso 1 1 calc R . .
C2F1 C 0.574(2) 0.665(2) -0.478(2) 0.225(11) Uani 1 1 d . . .
H2F1 H 0.5640 0.6328 -0.4014 0.338 Uiso 1 1 calc R . .
H2F2 H 0.6700 0.7030 -0.4588 0.338 Uiso 1 1 calc R . .
H2F3 H 0.5516 0.5951 -0.5552 0.338 Uiso 1 1 calc R . .
C2T C 0.0649(14) 0.8955(13) 0.1749(11) 0.134(4) Uani 1 1 d . . .
H2T1 H 0.1122 0.8192 0.1610 0.201 Uiso 1 1 calc R . .
H2T2 H -0.0111 0.8765 0.2105 0.201 Uiso 1 1 calc R . .
H2T3 H 0.1313 0.9643 0.2376 0.201 Uiso 1 1 calc R . .
C1T C -0.0909(10) 0.8316(10) -0.0699(12) 0.114(3) Uani 1 1 d . . .
H1T1 H -0.0411 0.7567 -0.0813 0.171 Uiso 1 1 calc R . .
H1T2 H -0.1190 0.8620 -0.1531 0.171 Uiso 1 1 calc R . .
H1T3 H -0.1736 0.8088 -0.0450 0.171 Uiso 1 1 calc R . .
C5 C 0.4136(17) 0.1940(14) -0.7245(10) 0.152(5) Uani 1 1 d . . .
H5A H 0.3235 0.1612 -0.7902 0.228 Uiso 1 1 calc R . .
H5B H 0.4787 0.1299 -0.7274 0.228 Uiso 1 1 calc R . .
H5C H 0.4502 0.2719 -0.7443 0.228 Uiso 1 1 calc R . .
C4F1 C 0.8022(14) 0.6137(12) 0.2358(13) 0.134(4) Uani 1 1 d . . .
H4F4 H 0.7987 0.6190 0.3266 0.201 Uiso 1 1 calc R . .
H4F5 H 0.7713 0.6908 0.2052 0.201 Uiso 1 1 calc R . .
H4F6 H 0.8978 0.6059 0.2338 0.201 Uiso 1 1 calc R . .
C4 C 0.4983(16) 0.2702(13) -0.4920(12) 0.120(3) Uani 1 1 d . . .
C2F2 C 0.4943(19) 0.8169(19) -0.6242(14) 0.187(7) Uani 1 1 d . . .
H2F4 H 0.4330 0.8838 -0.6394 0.281 Uiso 1 1 calc R . .
H2F5 H 0.4691 0.7485 -0.7034 0.281 Uiso 1 1 calc R . .
H2F6 H 0.5909 0.8526 -0.6054 0.281 Uiso 1 1 calc R . .
O10 O 0.2000(15) 1.0007(10) -0.4050(11) 0.192(5) Uani 1 1 d . . .
N10 N -0.0151(14) 1.0649(9) -0.4726(10) 0.132(3) Uani 1 1 d . . .
C11 C 0.1242(19) 1.0732(11) -0.4550(12) 0.130(4) Uani 1 1 d . . .
H11 H 0.1643 1.1402 -0.4838 0.156 Uiso 1 1 calc R . .
C10 C -0.098(2) 1.1578(17) -0.5410(18) 0.206(8) Uani 1 1 d . . .
H10A H -0.1960 1.1395 -0.5474 0.310 Uiso 1 1 calc R . .
H10B H -0.0887 1.1501 -0.6301 0.310 Uiso 1 1 calc R . .
H10C H -0.0636 1.2445 -0.4904 0.310 Uiso 1 1 calc R . .
C12 C -0.082(4) 0.989(4) -0.408(4) 0.42(3) Uani 1 1 d . . .
H12A H -0.1826 0.9934 -0.4378 0.626 Uiso 1 1 calc R . .
H12B H -0.0466 1.0204 -0.3118 0.626 Uiso 1 1 calc R . .
H12C H -0.0634 0.9001 -0.4292 0.626 Uiso 1 1 calc R . .


_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
O C0 1.336(8) . ?
O C4T 1.477(9) . ?
N4 C3 1.340(8) . ?
N4 C4G 1.450(9) . ?
N4 H4 0.86(2) . ?
O0 C0 1.210(7) . ?
N1 C0 1.357(8) . ?
N1 C1A 1.459(8) . ?
N1 H1 0.92(4) . ?
O1 C1 1.229(7) . ?
O3 C3 1.233(8) . ?
C1 N2 1.317(8) . ?
C1 C1A 1.534(9) . ?
N2 C2G 1.483(10) . ?
N2 H2 0.8600 . ?
C4G C4B 1.527(11) . ?
C4G C4D 1.535(12) . ?
C4G H4G 0.9800 . ?
C1A C1B2 1.538(8) . ?
C1A C1B1 1.532(9) . ?
N3 C2 1.344(11) . ?
N3 C3A 1.485(9) . ?
N3 H3 0.86(2) . ?
C3 C3A 1.505(10) . ?
C1B1 H1B1 0.9600 . ?
C1B1 H1B2 0.9600 . ?
C1B1 H1B3 0.9600 . ?
C2G C2B 1.500(13) . ?
C2G C2D 1.546(12) . ?
C2G H2G 0.9800 . ?
C3A C3B1 1.517(12) . ?
C3A C3B2 1.532(12) . ?
C4D C4E 1.500(12) . ?
C4D H4D1 0.9700 . ?
C4D H4D2 0.9700 . ?
C1B2 H1B4 0.9600 . ?
C1B2 H1B5 0.9600 . ?
C1B2 H1B6 0.9600 . ?
C4E C4F1 1.526(15) . ?
C4E C4F2 1.543(14) . ?
C4E H4E 0.9800 . ?
O2 C2 1.228(9) . ?
C4T C3T 1.515(11) . ?
C4T C1T 1.509(14) . ?
C4T C2T 1.533(15) . ?
C4B C4A 1.500(12) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C4A C4 1.488(13) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C3B1 H3B1 0.9600 . ?
C3B1 H3B2 0.9600 . ?
C3B1 H3B3 0.9600 . ?
C2 C2A 1.493(12) . ?
C2D C2E 1.520(17) . ?
C2D H2D1 0.9700 . ?
C2D H2D2 0.9700 . ?
C2B C2A 1.534(14) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3T H3T1 0.9600 . ?
C3T H3T2 0.9600 . ?
C3T H3T3 0.9600 . ?
O5 C4 1.225(14) . ?
O5 C5 1.463(13) . ?
C3B2 H3B4 0.9600 . ?
C3B2 H3B5 0.9600 . ?
C3B2 H3B6 0.9600 . ?
C2E C2F1 1.447(19) . ?
C2E C2F2 1.506(14) . ?
C2E H2E 0.9800 . ?
O4 C4 1.244(17) . ?
C4F2 H4F1 0.9600 . ?
C4F2 H4F2 0.9600 . ?
C4F2 H4F3 0.9600 . ?
C2F1 H2F1 0.9600 . ?
C2F1 H2F2 0.9600 . ?
C2F1 H2F3 0.9600 . ?
C2T H2T1 0.9600 . ?
C2T H2T2 0.9600 . ?
C2T H2T3 0.9600 . ?
C1T H1T1 0.9600 . ?
C1T H1T2 0.9600 . ?
C1T H1T3 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4F1 H4F4 0.9600 . ?
C4F1 H4F5 0.9600 . ?
C4F1 H4F6 0.9600 . ?
C2F2 H2F4 0.9600 . ?
C2F2 H2F5 0.9600 . ?
C2F2 H2F6 0.9600 . ?
O10 C11 1.185(14) . ?
N10 C11 1.333(18) . ?
N10 C12 1.40(3) . ?
N10 C10 1.466(18) . ?
C11 H11 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
C0 O C4T 119.8(5) . . ?
C3 N4 C4G 124.7(5) . . ?
C3 N4 H4 116(4) . . ?
C4G N4 H4 118(4) . . ?
C0 N1 C1A 121.6(5) . . ?
C0 N1 H1 115(3) . . ?
C1A N1 H1 121(3) . . ?
O1 C1 N2 123.0(6) . . ?
O1 C1 C1A 120.1(6) . . ?
N2 C1 C1A 116.7(5) . . ?
C1 N2 C2G 122.8(6) . . ?
C1 N2 H2 118.6 . . ?
C2G N2 H2 118.6 . . ?
N4 C4G C4B 110.6(6) . . ?
N4 C4G C4D 111.7(6) . . ?
C4B C4G C4D 111.3(6) . . ?
N4 C4G H4G 107.7 . . ?
C4B C4G H4G 107.7 . . ?
C4D C4G H4G 107.7 . . ?
O0 C0 O 126.5(6) . . ?
O0 C0 N1 123.3(6) . . ?
O C0 N1 110.2(6) . . ?
N1 C1A C1 111.3(5) . . ?
N1 C1A C1B2 108.0(5) . . ?
C1 C1A C1B2 106.8(5) . . ?
N1 C1A C1B1 110.8(5) . . ?
C1 C1A C1B1 110.7(5) . . ?
C1B2 C1A C1B1 109.2(6) . . ?
C2 N3 C3A 124.6(6) . . ?
C2 N3 H3 121(5) . . ?
C3A N3 H3 113(5) . . ?
O3 C3 N4 122.2(7) . . ?
O3 C3 C3A 119.6(6) . . ?
N4 C3 C3A 118.1(6) . . ?
C1A C1B1 H1B1 109.5 . . ?
C1A C1B1 H1B2 109.5 . . ?
H1B1 C1B1 H1B2 109.5 . . ?
C1A C1B1 H1B3 109.5 . . ?
H1B1 C1B1 H1B3 109.5 . . ?
H1B2 C1B1 H1B3 109.5 . . ?
N2 C2G C2B 110.3(7) . . ?
N2 C2G C2D 108.3(7) . . ?
C2B C2G C2D 110.8(7) . . ?
N2 C2G H2G 109.1 . . ?
C2B C2G H2G 109.1 . . ?
C2D C2G H2G 109.1 . . ?
N3 C3A C3 113.4(5) . . ?
N3 C3A C3B1 104.8(6) . . ?
C3 C3A C3B1 107.3(7) . . ?
N3 C3A C3B2 109.2(7) . . ?
C3 C3A C3B2 109.7(6) . . ?
C3B1 C3A C3B2 112.4(7) . . ?
C4E C4D C4G 115.5(6) . . ?
C4E C4D H4D1 108.4 . . ?
C4G C4D H4D1 108.4 . . ?
C4E C4D H4D2 108.4 . . ?
C4G C4D H4D2 108.4 . . ?
H4D1 C4D H4D2 107.5 . . ?
C1A C1B2 H1B4 109.5 . . ?
C1A C1B2 H1B5 109.5 . . ?
H1B4 C1B2 H1B5 109.5 . . ?
C1A C1B2 H1B6 109.5 . . ?
H1B4 C1B2 H1B6 109.5 . . ?
H1B5 C1B2 H1B6 109.5 . . ?
C4F1 C4E C4D 111.3(8) . . ?
C4F1 C4E C4F2 111.1(9) . . ?
C4D C4E C4F2 111.2(8) . . ?
C4F1 C4E H4E 107.7 . . ?
C4D C4E H4E 107.7 . . ?
C4F2 C4E H4E 107.7 . . ?
O C4T C3T 101.4(6) . . ?
O C4T C1T 109.5(7) . . ?
C3T C4T C1T 110.4(8) . . ?
O C4T C2T 109.8(8) . . ?
C3T C4T C2T 111.4(9) . . ?
C1T C4T C2T 113.6(9) . . ?
C4A C4B C4G 114.2(7) . . ?
C4A C4B H4B1 108.7 . . ?
C4G C4B H4B1 108.7 . . ?
C4A C4B H4B2 108.7 . . ?
C4G C4B H4B2 108.7 . . ?
H4B1 C4B H4B2 107.6 . . ?
C4 C4A C4B 114.4(9) . . ?
C4 C4A H4A1 108.7 . . ?
C4B C4A H4A1 108.7 . . ?
C4 C4A H4A2 108.7 . . ?
C4B C4A H4A2 108.7 . . ?
H4A1 C4A H4A2 107.6 . . ?
C3A C3B1 H3B1 109.5 . . ?
C3A C3B1 H3B2 109.5 . . ?
H3B1 C3B1 H3B2 109.5 . . ?
C3A C3B1 H3B3 109.5 . . ?
H3B1 C3B1 H3B3 109.5 . . ?
H3B2 C3B1 H3B3 109.5 . . ?
O2 C2 N3 122.0(7) . . ?
O2 C2 C2A 123.8(8) . . ?
N3 C2 C2A 114.2(8) . . ?
C2E C2D C2G 118.7(8) . . ?
C2E C2D H2D1 107.6 . . ?
C2G C2D H2D1 107.6 . . ?
C2E C2D H2D2 107.6 . . ?
C2G C2D H2D2 107.6 . . ?
H2D1 C2D H2D2 107.1 . . ?
C2G C2B C2A 114.2(7) . . ?
C2G C2B H2B1 108.7 . . ?
C2A C2B H2B1 108.7 . . ?
C2G C2B H2B2 108.7 . . ?
C2A C2B H2B2 108.7 . . ?
H2B1 C2B H2B2 107.6 . . ?
C2 C2A C2B 114.0(8) . . ?
C2 C2A H2A1 108.8 . . ?
C2B C2A H2A1 108.8 . . ?
C2 C2A H2A2 108.8 . . ?
C2B C2A H2A2 108.8 . . ?
H2A1 C2A H2A2 107.7 . . ?
C4T C3T H3T1 109.5 . . ?
C4T C3T H3T2 109.5 . . ?
H3T1 C3T H3T2 109.5 . . ?
C4T C3T H3T3 109.5 . . ?
H3T1 C3T H3T3 109.5 . . ?
H3T2 C3T H3T3 109.5 . . ?
C4 O5 C5 119.5(11) . . ?
C3A C3B2 H3B4 109.5 . . ?
C3A C3B2 H3B5 109.5 . . ?
H3B4 C3B2 H3B5 109.5 . . ?
C3A C3B2 H3B6 109.5 . . ?
H3B4 C3B2 H3B6 109.5 . . ?
H3B5 C3B2 H3B6 109.5 . . ?
C2F1 C2E C2D 112.9(12) . . ?
C2F1 C2E C2F2 110.3(12) . . ?
C2D C2E C2F2 109.7(11) . . ?
C2F1 C2E H2E 107.9 . . ?
C2D C2E H2E 107.9 . . ?
C2F2 C2E H2E 107.9 . . ?
C4E C4F2 H4F1 109.5 . . ?
C4E C4F2 H4F2 109.5 . . ?
H4F1 C4F2 H4F2 109.5 . . ?
C4E C4F2 H4F3 109.5 . . ?
H4F1 C4F2 H4F3 109.5 . . ?
H4F2 C4F2 H4F3 109.5 . . ?
C2E C2F1 H2F1 109.5 . . ?
C2E C2F1 H2F2 109.5 . . ?
H2F1 C2F1 H2F2 109.5 . . ?
C2E C2F1 H2F3 109.5 . . ?
H2F1 C2F1 H2F3 109.5 . . ?
H2F2 C2F1 H2F3 109.5 . . ?
C4T C2T H2T1 109.5 . . ?
C4T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C4T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
C4T C1T H1T1 109.5 . . ?
C4T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C4T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4E C4F1 H4F4 109.5 . . ?
C4E C4F1 H4F5 109.5 . . ?
H4F4 C4F1 H4F5 109.5 . . ?
C4E C4F1 H4F6 109.5 . . ?
H4F4 C4F1 H4F6 109.5 . . ?
H4F5 C4F1 H4F6 109.5 . . ?
O5 C4 O4 119.4(11) . . ?
O5 C4 C4A 117.8(12) . . ?
O4 C4 C4A 122.7(14) . . ?
C2E C2F2 H2F4 109.5 . . ?
C2E C2F2 H2F5 109.5 . . ?
H2F4 C2F2 H2F5 109.5 . . ?
C2E C2F2 H2F6 109.5 . . ?
H2F4 C2F2 H2F6 109.5 . . ?
H2F5 C2F2 H2F6 109.5 . . ?
C11 N10 C12 123(2) . . ?
C11 N10 C10 118.7(13) . . ?
C12 N10 C10 117(2) . . ?
O10 C11 N10 124.2(15) . . ?
O10 C11 H11 117.9 . . ?
N10 C11 H11 117.9 . . ?
N10 C10 H10A 109.5 . . ?
N10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N10 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N10 C12 H12A 109.5 . . ?
N10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 N2 C2G -3.0(10) . . . . ?
C1A C1 N2 C2G 172.0(6) . . . . ?
C3 N4 C4G C4B 117.5(7) . . . . ?
C3 N4 C4G C4D -117.9(7) . . . . ?
C4T O C0 O0 1.2(11) . . . . ?
C4T O C0 N1 -179.1(7) . . . . ?
C1A N1 C0 O0 -10.3(10) . . . . ?
C1A N1 C0 O 170.1(6) . . . . ?
C0 N1 C1A C1 59.8(7) . . . . ?
C0 N1 C1A C1B2 176.6(6) . . . . ?
C0 N1 C1A C1B1 -63.8(8) . . . . ?
O1 C1 C1A N1 -138.0(5) . . . . ?
N2 C1 C1A N1 46.9(7) . . . . ?
O1 C1 C1A C1B2 104.4(6) . . . . ?
N2 C1 C1A C1B2 -70.7(7) . . . . ?
O1 C1 C1A C1B1 -14.4(8) . . . . ?
N2 C1 C1A C1B1 170.5(5) . . . . ?
C4G N4 C3 O3 -0.5(10) . . . . ?
C4G N4 C3 C3A 175.0(6) . . . . ?
C1 N2 C2G C2B 123.8(7) . . . . ?
C1 N2 C2G C2D -114.8(8) . . . . ?
C2 N3 C3A C3 65.3(9) . . . . ?
C2 N3 C3A C3B1 -177.9(8) . . . . ?
C2 N3 C3A C3B2 -57.3(9) . . . . ?
O3 C3 C3A N3 -155.3(7) . . . . ?
N4 C3 C3A N3 29.1(9) . . . . ?
O3 C3 C3A C3B1 89.5(8) . . . . ?
N4 C3 C3A C3B1 -86.2(7) . . . . ?
O3 C3 C3A C3B2 -32.9(10) . . . . ?
N4 C3 C3A C3B2 151.4(7) . . . . ?
N4 C4G C4D C4E 61.7(8) . . . . ?
C4B C4G C4D C4E -174.1(6) . . . . ?
C4G C4D C4E C4F1 -165.0(8) . . . . ?
C4G C4D C4E C4F2 70.5(11) . . . . ?
C0 O C4T C3T 178.7(8) . . . . ?
C0 O C4T C1T -64.7(10) . . . . ?
C0 O C4T C2T 60.8(10) . . . . ?
N4 C4G C4B C4A -54.9(9) . . . . ?
C4D C4G C4B C4A -179.7(7) . . . . ?
C4G C4B C4A C4 -173.7(8) . . . . ?
C3A N3 C2 O2 -12.0(11) . . . . ?
C3A N3 C2 C2A 168.6(7) . . . . ?
N2 C2G C2D C2E 59.2(12) . . . . ?
C2B C2G C2D C2E -179.6(9) . . . . ?
N2 C2G C2B C2A -51.9(9) . . . . ?
C2D C2G C2B C2A -171.9(8) . . . . ?
O2 C2 C2A C2B -45.7(11) . . . . ?
N3 C2 C2A C2B 133.7(8) . . . . ?
C2G C2B C2A C2 -64.1(10) . . . . ?
C2G C2D C2E C2F1 64.2(15) . . . . ?
C2G C2D C2E C2F2 -172.3(11) . . . . ?
C5 O5 C4 O4 6(2) . . . . ?
C5 O5 C4 C4A -177.4(10) . . . . ?
C4B C4A C4 O5 -164.1(10) . . . . ?
C4B C4A C4 O4 12.5(18) . . . . ?
C12 N10 C11 O10 15(3) . . . . ?
C10 N10 C11 O10 -177.5(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        30.10
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.053
