 
data_mc309B2
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic
;
 isopropyl 5-(tert-butoxycarbonyl)aminopent-3-(E)-enoylamide 
;
_chemical_name_common
;             
 Boc-5-amino-pent-3-(E)-enoyl-NHiPr 
;
_chemical_melting_point           131-133
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C13 H24 N2 O3' 
_chemical_formula_weight          256.34

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   0.0091
 '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   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    54.6587(11)
_cell_length_b                    5.86885(11)
_cell_length_c                    29.3845(4)
_cell_angle_alpha                 90
_cell_angle_beta                  99.241(2)
_cell_angle_gamma                 90
_cell_volume                      9303.7(3)
_cell_formula_units_Z             24
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used   9408
_cell_measurement_theta_min     3.0410
_cell_measurement_theta_max     71.4720
 
_exptl_crystal_description        plate
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.098          
_exptl_crystal_F_000              3360
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.100
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.020
_exptl_absorpt_coefficient_mu     0.630
_shelx_estimated_absorpt_T_min    0.940
_shelx_estimated_absorpt_T_max    0.988
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.78404
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type   'Xcalibur, Eos, Gemini'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  16.1274
_diffrn_reflns_number             32059
_diffrn_reflns_av_unetI/netI      0.0239
_diffrn_reflns_av_R_equivalents   0.0244
_diffrn_reflns_limit_h_min        -66
_diffrn_reflns_limit_h_max        62
_diffrn_reflns_limit_k_min        -5
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min        -36
_diffrn_reflns_limit_l_max        34
_diffrn_reflns_theta_min          3.047
_diffrn_reflns_theta_max          72.173
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.988
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.988
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.988
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              9073
_reflns_number_gt                 6041
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection     'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement     'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction      'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution   'SIR2014 (Burla et al., 2015)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0772P)²+3.2484P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      dual
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          9073
_refine_ls_number_parameters      502
_refine_ls_number_restraints      405
_refine_ls_R_factor_all           0.0821
_refine_ls_R_factor_gt            0.0548
_refine_ls_wR_factor_ref          0.1660
_refine_ls_wR_factor_gt           0.1502
_refine_ls_goodness_of_fit_ref    1.044
_refine_ls_restrained_S_all       1.055
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C01_1 C 0.04933(4) 1.0013(4) 0.06676(6) 0.0601(5) Uani 1 1 d D U . . .
C02_1 C 0.06218(5) 1.1562(4) 0.10395(9) 0.0822(7) Uani 1 1 d D U . . .
H02A_1 H 0.0706 1.0662 0.1289 0.123 Uiso 1 1 calc R U . . .
H02B_1 H 0.0501 1.2514 0.1151 0.123 Uiso 1 1 calc R U . . .
H02C_1 H 0.0739 1.2497 0.0916 0.123 Uiso 1 1 calc R U . . .
C03_1 C 0.03407(4) 0.8205(4) 0.08549(9) 0.0830(7) Uani 1 1 d D U . . .
H03A_1 H 0.0274 0.7181 0.0611 0.124 Uiso 1 1 calc R U . . .
H03B_1 H 0.0207 0.8911 0.0979 0.124 Uiso 1 1 calc R U . . .
H03C_1 H 0.0443 0.7372 0.1094 0.124 Uiso 1 1 calc R U . . .
C04_1 C 0.03383(6) 1.1402(6) 0.02891(9) 0.1134(11) Uani 1 1 d D U . . .
H04A_1 H 0.0445 1.2383 0.0147 0.170 Uiso 1 1 calc R U . . .
H04B_1 H 0.0221 1.2306 0.0420 0.170 Uiso 1 1 calc R U . . .
H04C_1 H 0.0252 1.0392 0.0061 0.170 Uiso 1 1 calc R U . . .
OU_1 O 0.06727(3) 0.8927(3) 0.04149(4) 0.0635(4) Uani 1 1 d D U . . .
C0_1 C 0.08518(3) 0.7592(3) 0.06362(6) 0.0504(4) Uani 1 1 d D U . . .
O0_1 O 0.08886(3) 0.7238(3) 0.10468(4) 0.0647(4) Uani 1 1 d D U . . .
N_1 N 0.09850(3) 0.6703(3) 0.03376(5) 0.0662(5) Uani 1 1 d . U . . .
H0_1 H 0.0939 0.6947 0.0048 0.079 Uiso 1 1 calc R U . . .
CD_1 C 0.12043(4) 0.5342(5) 0.04841(7) 0.0776(7) Uani 1 1 d . U . . .
HD1_1 H 0.1200 0.4758 0.0791 0.093 Uiso 1 1 calc R U . . .
HD2_1 H 0.1350 0.6302 0.0499 0.093 Uiso 1 1 calc R U . . .
CG_1 C 0.12257(4) 0.3422(4) 0.01714(7) 0.0670(6) Uani 1 1 d . U . . .
HG_1 H 0.1097 0.2364 0.0135 0.080 Uiso 1 1 calc R U . . .
CB_1 C 0.14031(4) 0.3058(4) -0.00561(7) 0.0640(5) Uani 1 1 d . U . . .
HB_1 H 0.1528 0.4150 -0.0022 0.077 Uiso 1 1 calc R U . . .
CA_1 C 0.14356(4) 0.1130(4) -0.03656(7) 0.0714(6) Uani 1 1 d . U . . .
HA1_1 H 0.1436 0.1704 -0.0675 0.086 Uiso 1 1 calc R U . . .
HA2_1 H 0.1297 0.0093 -0.0376 0.086 Uiso 1 1 calc R U . . .
C_1 C 0.16730(4) -0.0150(4) -0.02079(6) 0.0630(5) Uani 1 1 d . U . . .
O_1 O 0.17173(3) -0.0982(3) 0.01783(5) 0.0899(5) Uani 1 1 d . U . . .
NT_1 N 0.18280(3) -0.0321(4) -0.05084(5) 0.0727(5) Uani 1 1 d D U . . .
HT_1 H 0.1785 0.0285 -0.0776 0.087 Uiso 1 1 calc R U . . .
CT1_1 C 0.20663(4) -0.1474(5) -0.04132(8) 0.0841(7) Uani 1 1 d D U . . .
HT1_1 H 0.2073 -0.2342 -0.0127 0.101 Uiso 1 1 calc R U . . .
CT2_1 C 0.22703(7) 0.0211(8) -0.03483(19) 0.182(2) Uani 1 1 d D U . . .
HT2A_1 H 0.2260 0.1149 -0.0618 0.272 Uiso 1 1 calc R U . . .
HT2B_1 H 0.2427 -0.0571 -0.0298 0.272 Uiso 1 1 calc R U . . .
HT2C_1 H 0.2257 0.1149 -0.0086 0.272 Uiso 1 1 calc R U . . .
CT3_1 C 0.20916(7) -0.3102(8) -0.07922(14) 0.1569(17) Uani 1 1 d D U . . .
HT3A_1 H 0.1965 -0.4250 -0.0808 0.235 Uiso 1 1 calc R U . . .
HT3B_1 H 0.2252 -0.3810 -0.0733 0.235 Uiso 1 1 calc R U . . .
HT3C_1 H 0.2074 -0.2296 -0.1080 0.235 Uiso 1 1 calc R U . . .
C01_2 C 0.05192(4) 0.9050(4) 0.24405(6) 0.0603(5) Uani 1 1 d D U . . .
C02_2 C 0.06701(5) 1.0663(5) 0.27736(10) 0.1002(9) Uani 1 1 d D U . . .
H02A_2 H 0.0771 0.9806 0.3012 0.150 Uiso 1 1 calc R U . . .
H02B_2 H 0.0561 1.1645 0.2909 0.150 Uiso 1 1 calc R U . . .
H02C_2 H 0.0775 1.1566 0.2612 0.150 Uiso 1 1 calc R U . . .
C03_2 C 0.03857(5) 0.7316(5) 0.26851(10) 0.0904(8) Uani 1 1 d D U . . .
H03A_2 H 0.0313 0.6187 0.2469 0.136 Uiso 1 1 calc R U . . .
H03B_2 H 0.0258 0.8055 0.2820 0.136 Uiso 1 1 calc R U . . .
H03C_2 H 0.0501 0.6598 0.2923 0.136 Uiso 1 1 calc R U . . .
C04_2 C 0.03357(5) 1.0335(6) 0.20950(8) 0.1144(12) Uani 1 1 d D U . . .
H04A_2 H 0.0421 1.1477 0.1947 0.172 Uiso 1 1 calc R U . . .
H04B_2 H 0.0214 1.1050 0.2251 0.172 Uiso 1 1 calc R U . . .
H04C_2 H 0.0255 0.9294 0.1867 0.172 Uiso 1 1 calc R U . . .
OU_2 O 0.06783(3) 0.7916(3) 0.21531(4) 0.0668(4) Uani 1 1 d D U . . .
C0_2 C 0.08732(3) 0.6670(3) 0.23467(6) 0.0506(4) Uani 1 1 d D U . . .
O0_2 O 0.09292(2) 0.6322(3) 0.27567(4) 0.0632(4) Uani 1 1 d D U . . .
N_2 N 0.09975(3) 0.5865(3) 0.20258(5) 0.0641(5) Uani 1 1 d . U . . .
H0_2 H 0.0940 0.6092 0.1740 0.077 Uiso 1 1 calc R U . . .
CD_2 C 0.12276(4) 0.4615(4) 0.21475(7) 0.0699(6) Uani 1 1 d . U . . .
HD1_2 H 0.1239 0.4070 0.2462 0.084 Uiso 1 1 calc R U . . .
HD2_2 H 0.1365 0.5647 0.2137 0.084 Uiso 1 1 calc R U . . .
CG_2 C 0.12508(4) 0.2660(4) 0.18426(7) 0.0620(5) Uani 1 1 d . U . . .
HG_2 H 0.1122 0.1606 0.1810 0.074 Uiso 1 1 calc R U . . .
CB_2 C 0.14288(4) 0.2245(4) 0.16168(7) 0.0636(5) Uani 1 1 d . U . . .
HB_2 H 0.1555 0.3324 0.1646 0.076 Uiso 1 1 calc R U . . .
CA_2 C 0.14590(4) 0.0277(4) 0.13166(7) 0.0687(6) Uani 1 1 d . U . . .
HA1_2 H 0.1469 0.0832 0.1009 0.082 Uiso 1 1 calc R U . . .
HA2_2 H 0.1313 -0.0681 0.1295 0.082 Uiso 1 1 calc R U . . .
C_2 C 0.16851(4) -0.1149(4) 0.14830(6) 0.0590(5) Uani 1 1 d . U . . .
O_2 O 0.17481(3) -0.1590(3) 0.18911(5) 0.0875(5) Uani 1 1 d . U . . .
NT_2 N 0.18045(3) -0.1976(3) 0.11596(5) 0.0678(5) Uani 1 1 d D U . . .
HT_2 H 0.1750 -0.1635 0.0877 0.081 Uiso 1 1 calc R U . . .
CT1_2 C 0.20229(4) -0.3435(5) 0.12596(8) 0.0823(7) Uani 1 1 d D U . . .
HT1_2 H 0.2024 -0.4152 0.1561 0.099 Uiso 1 1 calc R U . . .
CT2_2 C 0.22491(6) -0.2012(7) 0.12823(17) 0.1661(19) Uani 1 1 d D U . . .
HT2A_2 H 0.2248 -0.1261 0.0992 0.249 Uiso 1 1 calc R U . . .
HT2B_2 H 0.2393 -0.2963 0.1348 0.249 Uiso 1 1 calc R U . . .
HT2C_2 H 0.2252 -0.0892 0.1521 0.249 Uiso 1 1 calc R U . . .
CT3_2 C 0.20151(6) -0.5278(5) 0.09019(11) 0.1161(11) Uani 1 1 d D U . . .
HT3A_2 H 0.1867 -0.6160 0.0894 0.174 Uiso 1 1 calc R U . . .
HT3B_2 H 0.2157 -0.6251 0.0978 0.174 Uiso 1 1 calc R U . . .
HT3C_2 H 0.2017 -0.4600 0.0605 0.174 Uiso 1 1 calc R U . . .
C01_3 C 0.03814(4) 0.3287(4) 0.39566(7) 0.0600(5) Uani 1 1 d D U . . .
C02_3 C 0.03737(4) 0.4414(4) 0.44171(7) 0.0740(6) Uani 1 1 d D U . . .
H02A_3 H 0.0509 0.3863 0.4640 0.111 Uiso 1 1 calc R U . . .
H02B_3 H 0.0219 0.4060 0.4518 0.111 Uiso 1 1 calc R U . . .
H02C_3 H 0.0388 0.6035 0.4386 0.111 Uiso 1 1 calc R U . . .
C03_3 C 0.03926(5) 0.0711(4) 0.39954(10) 0.0897(8) Uani 1 1 d D U . . .
H03A_3 H 0.0410 0.0067 0.3702 0.135 Uiso 1 1 calc R U . . .
H03B_3 H 0.0243 0.0156 0.4088 0.135 Uiso 1 1 calc R U . . .
H03C_3 H 0.0532 0.0279 0.4221 0.135 Uiso 1 1 calc R U . . .
C04_3 C 0.01627(4) 0.4055(5) 0.36054(8) 0.0836(7) Uani 1 1 d D U . . .
H04A_3 H 0.0165 0.5684 0.3578 0.125 Uiso 1 1 calc R U . . .
H04B_3 H 0.0011 0.3589 0.3704 0.125 Uiso 1 1 calc R U . . .
H04C_3 H 0.0173 0.3377 0.3312 0.125 Uiso 1 1 calc R U . . .
OU_3 O 0.05929(2) 0.4158(2) 0.37574(4) 0.0573(3) Uani 1 1 d D U . . .
C0_3 C 0.08270(4) 0.3695(3) 0.39600(6) 0.0520(4) Uani 1 1 d D U . . .
O0_3 O 0.08841(3) 0.2656(3) 0.43177(4) 0.0683(4) Uani 1 1 d D U . . .
N_3 N 0.09886(3) 0.4566(3) 0.37073(5) 0.0577(4) Uani 1 1 d . U . . .
H0_3 H 0.0938 0.5517 0.3490 0.069 Uiso 1 1 calc R U . . .
CD_3 C 0.12483(4) 0.3920(4) 0.37972(6) 0.0586(5) Uani 1 1 d . U . . .
HD1_3 H 0.1298 0.3637 0.4124 0.070 Uiso 1 1 calc R U . . .
HD2_3 H 0.1349 0.5161 0.3710 0.070 Uiso 1 1 calc R U . . .
CG_3 C 0.12934(3) 0.1827(4) 0.35321(6) 0.0556(5) Uani 1 1 d . U . . .
HG_3 H 0.1195 0.0564 0.3562 0.067 Uiso 1 1 calc R U . . .
CB_3 C 0.14602(4) 0.1622(4) 0.32616(6) 0.0583(5) Uani 1 1 d . U . . .
HB_3 H 0.1562 0.2869 0.3237 0.070 Uiso 1 1 calc R U . . .
CA_3 C 0.14996(4) -0.0453(4) 0.29895(7) 0.0642(5) Uani 1 1 d . U . . .
HA1_3 H 0.1507 -0.0010 0.2674 0.077 Uiso 1 1 calc R U . . .
HA2_3 H 0.1359 -0.1465 0.2985 0.077 Uiso 1 1 calc R U . . .
C_3 C 0.17333(4) -0.1721(4) 0.31810(6) 0.0569(5) Uani 1 1 d . U . . .
O_3 O 0.17922(3) -0.2066(3) 0.35933(5) 0.0830(5) Uani 1 1 d . U . . .
NT_3 N 0.18641(3) -0.2510(3) 0.28709(5) 0.0678(5) Uani 1 1 d D U . . .
HT_3 H 0.1811 -0.2235 0.2585 0.081 Uiso 1 1 calc R U . . .
CT1_3 C 0.20926(5) -0.3816(5) 0.29866(8) 0.0786(7) Uani 1 1 d D U . . .
HT1_3 H 0.2111 -0.4288 0.3310 0.094 Uiso 1 1 calc R U . . .
CT2_3 C 0.23091(6) -0.2376(7) 0.29240(19) 0.170(2) Uani 1 1 d D U . . .
HT2A_3 H 0.2280 -0.1700 0.2623 0.255 Uiso 1 1 calc R U . . .
HT2B_3 H 0.2456 -0.3303 0.2956 0.255 Uiso 1 1 calc R U . . .
HT2C_3 H 0.2331 -0.1197 0.3153 0.255 Uiso 1 1 calc R U . . .
CT3_3 C 0.20786(6) -0.5910(6) 0.26879(13) 0.1266(12) Uani 1 1 d D U . . .
HT3A_3 H 0.1928 -0.6721 0.2708 0.190 Uiso 1 1 calc R U . . .
HT3B_3 H 0.2218 -0.6875 0.2792 0.190 Uiso 1 1 calc R U . . .
HT3C_3 H 0.2081 -0.5469 0.2374 0.190 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C01_1 OU_1 1.467(2) . ?
C01_1 C02_1 1.506(3) . ?
C01_1 C03_1 1.507(3) . ?
C01_1 C04_1 1.522(3) . ?
OU_1 C0_1 1.338(2) . ?
C0_1 O0_1 1.209(2) . ?
C0_1 N_1 1.333(2) . ?
N_1 CD_1 1.447(3) . ?
CD_1 CG_1 1.471(3) . ?
CG_1 CB_1 1.281(3) . ?
CB_1 CA_1 1.480(3) . ?
CA_1 C_1 1.506(3) . ?
C_1 O_1 1.224(2) . ?
C_1 NT_1 1.322(2) . ?
NT_1 CT1_1 1.455(3) . ?
CT1_1 CT2_1 1.479(4) . ?
CT1_1 CT3_1 1.491(4) . ?
C01_2 OU_2 1.466(2) . ?
C01_2 C03_2 1.501(3) . ?
C01_2 C04_2 1.509(3) . ?
C01_2 C02_2 1.509(3) . ?
OU_2 C0_2 1.341(2) . ?
C0_2 O0_2 1.2118(19) . ?
C0_2 N_2 1.334(2) . ?
N_2 CD_2 1.450(2) . ?
CD_2 CG_2 1.474(3) . ?
CG_2 CB_2 1.286(3) . ?
CB_2 CA_2 1.479(3) . ?
CA_2 C_2 1.508(3) . ?
C_2 O_2 1.221(2) . ?
C_2 NT_2 1.328(2) . ?
NT_2 CT1_2 1.460(3) . ?
CT1_2 CT2_2 1.484(4) . ?
CT1_2 CT3_2 1.504(4) . ?
C01_3 OU_3 1.469(2) . ?
C01_3 C02_3 1.513(3) . ?
C01_3 C04_3 1.517(3) . ?
C01_3 C03_3 1.517(3) . ?
OU_3 C0_3 1.349(2) . ?
C0_3 O0_3 1.212(2) . ?
C0_3 N_3 1.343(2) . ?
N_3 CD_3 1.452(2) . ?
CD_3 CG_3 1.496(3) . ?
CG_3 CB_3 1.307(3) . ?
CB_3 CA_3 1.491(3) . ?
CA_3 C_3 1.507(3) . ?
C_3 O_3 1.219(2) . ?
C_3 NT_3 1.328(2) . ?
NT_3 CT1_3 1.458(3) . ?
CT1_3 CT2_3 1.489(4) . ?
CT1_3 CT3_3 1.505(4) . ?
 
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
OU_1 C01_1 C02_1 110.96(17) . . ?
OU_1 C01_1 C03_1 109.47(17) . . ?
C02_1 C01_1 C03_1 112.39(18) . . ?
OU_1 C01_1 C04_1 101.63(16) . . ?
C02_1 C01_1 C04_1 110.3(2) . . ?
C03_1 C01_1 C04_1 111.6(2) . . ?
C0_1 OU_1 C01_1 120.30(13) . . ?
O0_1 C0_1 N_1 124.66(18) . . ?
O0_1 C0_1 OU_1 125.24(16) . . ?
N_1 C0_1 OU_1 110.10(15) . . ?
C0_1 N_1 CD_1 122.26(16) . . ?
N_1 CD_1 CG_1 112.47(18) . . ?
CB_1 CG_1 CD_1 126.6(2) . . ?
CG_1 CB_1 CA_1 128.6(2) . . ?
CB_1 CA_1 C_1 112.00(17) . . ?
O_1 C_1 NT_1 122.5(2) . . ?
O_1 C_1 CA_1 121.12(19) . . ?
NT_1 C_1 CA_1 116.43(18) . . ?
C_1 NT_1 CT1_1 123.84(18) . . ?
NT_1 CT1_1 CT2_1 110.3(3) . . ?
NT_1 CT1_1 CT3_1 110.0(2) . . ?
CT2_1 CT1_1 CT3_1 111.5(3) . . ?
OU_2 C01_2 C03_2 110.32(18) . . ?
OU_2 C01_2 C04_2 103.36(15) . . ?
C03_2 C01_2 C04_2 109.8(2) . . ?
OU_2 C01_2 C02_2 110.22(18) . . ?
C03_2 C01_2 C02_2 111.8(2) . . ?
C04_2 C01_2 C02_2 111.0(2) . . ?
C0_2 OU_2 C01_2 120.49(13) . . ?
O0_2 C0_2 N_2 124.52(17) . . ?
O0_2 C0_2 OU_2 124.80(16) . . ?
N_2 C0_2 OU_2 110.67(14) . . ?
C0_2 N_2 CD_2 121.65(15) . . ?
N_2 CD_2 CG_2 113.56(17) . . ?
CB_2 CG_2 CD_2 127.4(2) . . ?
CG_2 CB_2 CA_2 128.5(2) . . ?
CB_2 CA_2 C_2 113.85(17) . . ?
O_2 C_2 NT_2 122.13(19) . . ?
O_2 C_2 CA_2 121.56(18) . . ?
NT_2 C_2 CA_2 116.25(16) . . ?
C_2 NT_2 CT1_2 123.38(17) . . ?
NT_2 CT1_2 CT2_2 109.1(3) . . ?
NT_2 CT1_2 CT3_2 110.5(2) . . ?
CT2_2 CT1_2 CT3_2 111.5(3) . . ?
OU_3 C01_3 C02_3 109.95(17) . . ?
OU_3 C01_3 C04_3 102.13(16) . . ?
C02_3 C01_3 C04_3 110.28(19) . . ?
OU_3 C01_3 C03_3 110.59(18) . . ?
C02_3 C01_3 C03_3 112.04(19) . . ?
C04_3 C01_3 C03_3 111.4(2) . . ?
C0_3 OU_3 C01_3 120.37(14) . . ?
O0_3 C0_3 N_3 124.79(18) . . ?
O0_3 C0_3 OU_3 125.29(17) . . ?
N_3 C0_3 OU_3 109.92(15) . . ?
C0_3 N_3 CD_3 120.70(16) . . ?
N_3 CD_3 CG_3 110.97(16) . . ?
CB_3 CG_3 CD_3 125.5(2) . . ?
CG_3 CB_3 CA_3 125.1(2) . . ?
CB_3 CA_3 C_3 112.96(17) . . ?
O_3 C_3 NT_3 122.58(19) . . ?
O_3 C_3 CA_3 121.70(18) . . ?
NT_3 C_3 CA_3 115.67(16) . . ?
C_3 NT_3 CT1_3 123.94(17) . . ?
NT_3 CT1_3 CT2_3 109.9(2) . . ?
NT_3 CT1_3 CT3_3 109.4(2) . . ?
CT2_3 CT1_3 CT3_3 111.0(3) . . ?
 
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
C02_1 C01_1 OU_1 C0_1 60.3(2) . . . . ?
C03_1 C01_1 OU_1 C0_1 -64.3(2) . . . . ?
C04_1 C01_1 OU_1 C0_1 177.6(2) . . . . ?
C01_1 OU_1 C0_1 O0_1 -3.1(3) . . . . ?
C01_1 OU_1 C0_1 N_1 176.97(18) . . . . ?
O0_1 C0_1 N_1 CD_1 -5.2(3) . . . . ?
OU_1 C0_1 N_1 CD_1 174.7(2) . . . . y
C0_1 N_1 CD_1 CG_1 141.8(2) . . . . y
N_1 CD_1 CG_1 CB_1 119.8(3) . . . . y
CD_1 CG_1 CB_1 CA_1 178.5(2) . . . . y
CG_1 CB_1 CA_1 C_1 -121.2(3) . . . . y
CB_1 CA_1 C_1 O_1 56.9(3) . . . . ?
CB_1 CA_1 C_1 NT_1 -123.2(2) . . . . y
O_1 C_1 NT_1 CT1_1 -0.8(4) . . . . ?
CA_1 C_1 NT_1 CT1_1 179.3(2) . . . . y
C_1 NT_1 CT1_1 CT2_1 -106.4(3) . . . . ?
C_1 NT_1 CT1_1 CT3_1 130.2(3) . . . . ?
C03_2 C01_2 OU_2 C0_2 -65.5(2) . . . . ?
C04_2 C01_2 OU_2 C0_2 177.1(2) . . . . ?
C02_2 C01_2 OU_2 C0_2 58.5(3) . . . . ?
C01_2 OU_2 C0_2 O0_2 2.2(3) . . . . ?
C01_2 OU_2 C0_2 N_2 -177.68(18) . . . . ?
O0_2 C0_2 N_2 CD_2 -5.0(3) . . . . ?
OU_2 C0_2 N_2 CD_2 174.96(19) . . . . y
C0_2 N_2 CD_2 CG_2 140.2(2) . . . . y
N_2 CD_2 CG_2 CB_2 125.6(2) . . . . y
CD_2 CG_2 CB_2 CA_2 178.7(2) . . . . y
CG_2 CB_2 CA_2 C_2 -117.9(3) . . . . y
CB_2 CA_2 C_2 O_2 40.7(3) . . . . ?
CB_2 CA_2 C_2 NT_2 -142.2(2) . . . . y
O_2 C_2 NT_2 CT1_2 -1.3(4) . . . . ?
CA_2 C_2 NT_2 CT1_2 -178.4(2) . . . . y
C_2 NT_2 CT1_2 CT2_2 -96.1(3) . . . . ?
C_2 NT_2 CT1_2 CT3_2 141.0(2) . . . . ?
C02_3 C01_3 OU_3 C0_3 66.9(2) . . . . ?
C04_3 C01_3 OU_3 C0_3 -176.03(17) . . . . ?
C03_3 C01_3 OU_3 C0_3 -57.4(2) . . . . ?
C01_3 OU_3 C0_3 O0_3 -3.2(3) . . . . ?
C01_3 OU_3 C0_3 N_3 177.08(16) . . . . ?
O0_3 C0_3 N_3 CD_3 12.9(3) . . . . ?
OU_3 C0_3 N_3 CD_3 -167.41(16) . . . . y
C0_3 N_3 CD_3 CG_3 87.9(2) . . . . y
N_3 CD_3 CG_3 CB_3 127.4(2) . . . . y
CD_3 CG_3 CB_3 CA_3 -178.39(18) . . . . y
CG_3 CB_3 CA_3 C_3 -107.4(2) . . . . y
CB_3 CA_3 C_3 O_3 43.9(3) . . . . ?
CB_3 CA_3 C_3 NT_3 -138.7(2) . . . . y
O_3 C_3 NT_3 CT1_3 -1.4(4) . . . . ?
CA_3 C_3 NT_3 CT1_3 -178.8(2) . . . . y
C_3 NT_3 CT1_3 CT2_3 -106.6(3) . . . . ?
C_3 NT_3 CT1_3 CT3_3 131.3(3) . . . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
N_1 H0_1 O0_3  0.86 2.13 2.982(2) 170.5 6_565
NT_1 HT_1 O_3  0.86 2.13 2.967(2) 163.1 6
N_2 H0_2 O0_1  0.86 2.12 2.9545(19) 163.7 .
NT_2 HT_2 O_1  0.86 2.07 2.905(2) 164.7 .
C02_3 H02A_3 O0_3  0.96 2.50 3.033(3) 115.2 .
C03_3 H03C_3 O0_3  0.96 2.36 2.932(3) 118.0 .
N_3 H0_3 O0_2  0.86 2.20 2.9459(19) 145.1 .
NT_3 HT_3 O_2  0.86 2.05 2.898(2) 169.9 .
 
_refine_diff_density_max    0.299
_refine_diff_density_min   -0.173
_refine_diff_density_rms    0.032

#===END===