# Supplementary Material (ESI) for Perkin Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 188/226
 
data_ctf12 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 Z-L-(alphaMe)Val-(L-Ala)2-L-(alphaMe)Val-L-Ala-OMe
 methanol solvate
; 
_chemical_name_common             ? 
_chemical_formula_moiety          'C30 H47 N5 O8, C H4 O' 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C31 H51 N5 O9' 
_chemical_formula_weight          637.77 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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' 
 
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1) 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
 
_cell_length_a                    10.080(2) 
_cell_length_b                    17.853(3) 
_cell_length_c                    10.185(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  107.8(1) 
_cell_angle_gamma                 90.00 
_cell_volume                      1745.1(6) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       14 
_cell_measurement_theta_max       24 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.35 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.214 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              688 
_exptl_absorpt_coefficient_mu     0.736 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      1.54180 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Philips PW1100 diffractometer' 
_diffrn_measurement_method        '\q-2\q scan' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  100 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         1.5 
_diffrn_reflns_number             2843 
_diffrn_reflns_av_R_equivalents   0.0131 
_diffrn_reflns_av_sigmaI/netI     0.0096 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          4.56 
_diffrn_reflns_theta_max          60.03 
_reflns_number_total              2689 
_reflns_number_observed           2514 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1985)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 2 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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            fullcycle 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+0.3526P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     riding 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0169(9) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.04(28) 
_refine_ls_number_reflns          2687 
_refine_ls_number_parameters      395 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0396 
_refine_ls_R_factor_obs           0.0349 
_refine_ls_wR_factor_all          0.1079 
_refine_ls_wR_factor_obs          0.1057 
_refine_ls_goodness_of_fit_all    1.074 
_refine_ls_goodness_of_fit_obs    1.098 
_refine_ls_restrained_S_all       1.078 
_refine_ls_restrained_S_obs       1.098 
_refine_ls_shift/esd_max          -0.072 
_refine_ls_shift/esd_mean         0.014 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
C01 C 0.9259(2) 0.17035(11) -0.0322(3) 0.0605(9) Uani 1 d G . 
C02 C 0.8291(2) 0.18801(14) 0.0352(2) 0.0725(11) Uani 1 d G . 
H02 H 0.7969(4) 0.1510(2) 0.0821(4) 0.087 Uiso 1 calc R . 
C03 C 0.7804(3) 0.2610(2) 0.0325(3) 0.0892(14) Uani 1 d G . 
H03 H 0.7157(3) 0.2728(2) 0.0776(4) 0.107 Uiso 1 calc R . 
C04 C 0.8285(3) 0.31636(12) -0.0375(3) 0.0936(14) Uani 1 d G . 
H04 H 0.7960(4) 0.36521(13) -0.0393(5) 0.112 Uiso 1 calc R . 
C05 C 0.9253(3) 0.29869(13) -0.1049(3) 0.0905(14) Uani 1 d G . 
H05 H 0.9575(4) 0.3357(2) -0.1518(4) 0.109 Uiso 1 calc R . 
C06 C 0.9740(2) 0.22569(15) -0.1023(3) 0.0714(11) Uani 1 d G . 
H06 H 1.0387(3) 0.2139(2) -0.1474(4) 0.086 Uiso 1 calc R . 
C07 C 0.9793(4) 0.0916(3) -0.0360(4) 0.0734(11) Uani 1 d . . 
H07A H 0.9396(4) 0.0717(3) -0.1283(4) 0.088 Uiso 1 calc R . 
H07B H 1.0796(4) 0.0935(3) -0.0169(4) 0.088 Uiso 1 calc R . 
OU O 0.9474(2) 0.0418(2) 0.0600(3) 0.0713(7) Uani 1 d . . 
C0 C 0.8217(3) 0.0072(2) 0.0161(3) 0.0516(8) Uani 1 d . . 
O0 O 0.7396(2) 0.01635(15) -0.0993(2) 0.0607(6) Uani 1 d . . 
N1 N 0.8004(2) -0.03537(15) 0.1154(2) 0.0490(6) Uani 1 d . . 
H1 H 0.8621(2) -0.03586(15) 0.1953(2) 0.059 Uiso 1 calc R . 
C1A C 0.6749(3) -0.0813(2) 0.0920(3) 0.0474(7) Uani 1 d . . 
C1B1 C 0.6745(3) -0.1111(2) 0.2343(3) 0.0528(7) Uani 1 d . . 
H1B1 H 0.6913(3) -0.0681(2) 0.2970(3) 0.063 Uiso 1 calc R . 
C1G1 C 0.7912(4) -0.1677(2) 0.2960(4) 0.0672(10) Uani 1 d . . 
H1G1 H 0.8790(4) -0.1463(2) 0.2973(4) 0.101 Uiso 1 calc R . 
H1G2 H 0.7746(4) -0.2123(2) 0.2409(4) 0.101 Uiso 1 calc R . 
H1G3 H 0.7931(4) -0.1798(2) 0.3884(4) 0.101 Uiso 1 calc R . 
C1G2 C 0.5345(4) -0.1448(2) 0.2323(5) 0.0738(11) Uani 1 d . . 
H1G4 H 0.4615(4) -0.1092(2) 0.1938(5) 0.111 Uiso 1 calc R . 
H1G5 H 0.5364(4) -0.1569(2) 0.3247(5) 0.111 Uiso 1 calc R . 
H1G6 H 0.5175(4) -0.1895(2) 0.1772(5) 0.111 Uiso 1 calc R . 
C1B2 C 0.6722(4) -0.1443(2) -0.0096(4) 0.0647(9) Uani 1 d . . 
H1B2 H 0.7528(4) -0.1755(2) 0.0262(4) 0.097 Uiso 1 calc R . 
H1B3 H 0.6727(4) -0.1234(2) -0.0963(4) 0.097 Uiso 1 calc R . 
H1B4 H 0.5895(4) -0.1738(2) -0.0228(4) 0.097 Uiso 1 calc R . 
C1 C 0.5454(3) -0.0320(2) 0.0326(3) 0.0471(7) Uani 1 d . . 
O1 O 0.4452(2) -0.05204(14) -0.0634(2) 0.0641(6) Uani 1 d . . 
N2 N 0.5446(3) 0.03550(15) 0.0923(2) 0.0477(6) Uani 1 d . . 
H2 H 0.6179(3) 0.05118(15) 0.1546(2) 0.057 Uiso 1 calc R . 
C2A C 0.4195(3) 0.0817(2) 0.0511(3) 0.0535(8) Uani 1 d . . 
H2A H 0.3418(3) 0.0513(2) 0.0600(3) 0.064 Uiso 1 calc R . 
C2B C 0.4365(5) 0.1486(2) 0.1484(4) 0.0795(12) Uani 1 d . . 
H2B1 H 0.4603(5) 0.1311(2) 0.2419(4) 0.119 Uiso 1 calc R . 
H2B2 H 0.3506(5) 0.1760(2) 0.1263(4) 0.119 Uiso 1 calc R . 
H2B3 H 0.5091(5) 0.1806(2) 0.1382(4) 0.119 Uiso 1 calc R . 
C2 C 0.3816(3) 0.1092(2) -0.0970(3) 0.0473(7) Uani 1 d . . 
O2 O 0.2618(2) 0.13087(14) -0.1560(2) 0.0597(6) Uani 1 d . . 
N3 N 0.4807(2) 0.11124(15) -0.1575(3) 0.0482(6) Uani 1 d . . 
H3 H 0.5615(2) 0.09338(15) -0.1146(3) 0.058 Uiso 1 calc R . 
C3A C 0.4564(3) 0.1429(2) -0.2950(3) 0.0488(7) Uani 1 d . . 
H3A H 0.4100(3) 0.1912(2) -0.2954(3) 0.059 Uiso 1 calc R . 
C3B C 0.5925(4) 0.1597(2) -0.3222(4) 0.0602(9) Uani 1 d . . 
H3B1 H 0.6508(4) 0.1890(2) -0.2478(4) 0.090 Uiso 1 calc R . 
H3B2 H 0.5746(4) 0.1872(2) -0.4069(4) 0.090 Uiso 1 calc R . 
H3B3 H 0.6388(4) 0.1136(2) -0.3293(4) 0.090 Uiso 1 calc R . 
C3 C 0.3595(3) 0.0963(2) -0.4107(3) 0.0523(8) Uani 1 d . . 
O3 O 0.3104(3) 0.1259(2) -0.5240(3) 0.0787(8) Uani 1 d . . 
N4 N 0.3289(3) 0.0265(2) -0.3841(3) 0.0512(6) Uani 1 d . . 
H4 H 0.3725(3) 0.0072(2) -0.3054(3) 0.061 Uiso 1 calc R . 
C4A C 0.2228(3) -0.0192(2) -0.4845(4) 0.0597(9) Uani 1 d . . 
C4B1 C 0.2138(4) -0.0982(2) -0.4225(5) 0.0795(12) Uani 1 d . . 
H4B1 H 0.1499(4) -0.1272(2) -0.4969(5) 0.095 Uiso 1 calc R . 
C4G1 C 0.3534(5) -0.1406(3) -0.3836(7) 0.102(2) Uani 1 d . . 
H4G1 H 0.3901(5) -0.1398(3) -0.4602(7) 0.152 Uiso 1 calc R . 
H4G2 H 0.3390(5) -0.1915(3) -0.3610(7) 0.152 Uiso 1 calc R . 
H4G3 H 0.4183(5) -0.1169(3) -0.3055(7) 0.152 Uiso 1 calc R . 
C4G2 C 0.1495(5) -0.0968(3) -0.3082(5) 0.0964(15) Uani 1 d . . 
H4G4 H 0.0630(5) -0.0699(3) -0.3377(5) 0.145 Uiso 1 calc R . 
H4G5 H 0.2116(5) -0.0725(3) -0.2291(5) 0.145 Uiso 1 calc R . 
H4G6 H 0.1325(5) -0.1472(3) -0.2846(5) 0.145 Uiso 1 calc R . 
C4B2 C 0.2573(4) -0.0267(3) -0.6202(5) 0.0864(13) Uani 1 d . . 
H4B2 H 0.3470(4) -0.0499(3) -0.6029(5) 0.130 Uiso 1 calc R . 
H4B3 H 0.2588(4) 0.0220(3) -0.6595(5) 0.130 Uiso 1 calc R . 
H4B4 H 0.1878(4) -0.0571(3) -0.6833(5) 0.130 Uiso 1 calc R . 
C4 C 0.0795(3) 0.0178(2) -0.5149(3) 0.0549(8) Uani 1 d . . 
O4 O -0.0165(2) -0.00340(15) -0.6151(2) 0.0659(7) Uani 1 d . . 
N5 N 0.0592(3) 0.0697(2) -0.4289(3) 0.0578(7) Uani 1 d . . 
H5 H 0.1237(3) 0.0783(2) -0.3527(3) 0.069 Uiso 1 calc R . 
C5A C -0.0698(4) 0.1120(2) -0.4616(4) 0.0620(9) Uani 1 d . . 
H5A H -0.0695(4) 0.1385(2) -0.3773(4) 0.074 Uiso 1 calc R . 
C5B C -0.0788(5) 0.1711(3) -0.5704(6) 0.098(2) Uani 1 d . . 
H5B1 H 0.0027(5) 0.2023(3) -0.5426(6) 0.147 Uiso 1 calc R . 
H5B2 H -0.1603(5) 0.2013(3) -0.5812(6) 0.147 Uiso 1 calc R . 
H5B3 H -0.0845(5) 0.1473(3) -0.6565(6) 0.147 Uiso 1 calc R . 
C5 C -0.1965(3) 0.0600(2) -0.4987(3) 0.0590(9) Uani 1 d . . 
O5 O -0.2978(3) 0.0681(2) -0.5986(3) 0.0795(8) Uani 1 d . . 
OT O -0.1860(3) 0.0099(2) -0.4020(2) 0.0685(7) Uani 1 d . . 
CT C -0.3051(5) -0.0389(3) -0.4172(5) 0.0866(13) Uani 1 d . . 
HT1 H -0.2854(5) -0.0730(3) -0.3407(5) 0.130 Uiso 1 calc R . 
HT2 H -0.3236(5) -0.0668(3) -0.5015(5) 0.130 Uiso 1 calc R . 
HT3 H -0.3852(5) -0.0092(3) -0.4195(5) 0.130 Uiso 1 calc R . 
O1M O 0.2930(6) 0.2728(2) -0.6172(6) 0.157(2) Uani 1 d . . 
HO1M H 0.3213(6) 0.2300(2) -0.5971(6) 0.236 Uiso 1 calc R . 
C1M C 0.1759(6) 0.2710(4) -0.7256(6) 0.112(2) Uani 1 d . . 
H1MA H 0.1519(6) 0.2200(4) -0.7518(6) 0.169 Uiso 1 calc R . 
H1MB H 0.1912(6) 0.2976(4) -0.8017(6) 0.169 Uiso 1 calc R . 
H1MC H 0.1013(6) 0.2943(4) -0.7006(6) 0.169 Uiso 1 calc R . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
C01 0.042(2) 0.080(3) 0.056(2) 0.002(2) 0.0098(15) -0.008(2) 
C02 0.063(2) 0.087(3) 0.065(2) -0.009(2) 0.016(2) -0.018(2) 
C03 0.066(3) 0.100(4) 0.100(3) -0.033(3) 0.023(2) -0.012(3) 
C04 0.071(3) 0.085(3) 0.115(4) -0.012(3) 0.014(3) 0.001(2) 
C05 0.067(3) 0.098(4) 0.104(3) 0.016(3) 0.022(2) -0.003(2) 
C06 0.060(2) 0.080(3) 0.074(2) 0.006(2) 0.022(2) -0.007(2) 
C07 0.049(2) 0.090(3) 0.086(3) 0.017(2) 0.028(2) -0.006(2) 
OU 0.0471(13) 0.089(2) 0.0716(15) 0.0187(14) 0.0084(11) -0.0095(13) 
C0 0.042(2) 0.062(2) 0.051(2) 0.002(2) 0.0157(14) 0.0012(15) 
O0 0.0529(12) 0.080(2) 0.0483(12) 0.0067(12) 0.0136(10) 0.0032(12) 
N1 0.0426(13) 0.054(2) 0.0456(13) -0.0001(12) 0.0061(10) -0.0021(12) 
C1A 0.045(2) 0.046(2) 0.051(2) -0.0054(13) 0.0135(13) 0.0002(13) 
C1B1 0.056(2) 0.046(2) 0.055(2) -0.0016(15) 0.0149(15) 0.0017(15) 
C1G1 0.070(2) 0.058(2) 0.070(2) 0.013(2) 0.016(2) 0.009(2) 
C1G2 0.066(2) 0.070(2) 0.092(3) 0.012(2) 0.035(2) 0.001(2) 
C1B2 0.063(2) 0.057(2) 0.068(2) -0.017(2) 0.011(2) 0.010(2) 
C1 0.047(2) 0.046(2) 0.047(2) -0.0030(14) 0.0132(14) -0.0022(14) 
O1 0.0508(13) 0.0607(14) 0.0678(14) -0.0121(12) -0.0013(11) -0.0019(11) 
N2 0.0431(13) 0.0478(14) 0.0495(14) -0.0043(12) 0.0100(11) 0.0036(11) 
C2A 0.048(2) 0.056(2) 0.059(2) 0.003(2) 0.0202(14) 0.0077(15) 
C2B 0.101(3) 0.077(3) 0.057(2) -0.005(2) 0.020(2) 0.039(2) 
C2 0.043(2) 0.044(2) 0.055(2) -0.0039(14) 0.0157(14) 0.0036(14) 
O2 0.0447(12) 0.072(2) 0.0620(13) 0.0063(12) 0.0156(10) 0.0133(11) 
N3 0.0407(13) 0.0502(15) 0.0509(14) 0.0003(11) 0.0097(11) 0.0039(12) 
C3A 0.050(2) 0.046(2) 0.049(2) 0.0021(14) 0.0129(14) 0.0002(14) 
C3B 0.058(2) 0.063(2) 0.059(2) 0.000(2) 0.017(2) -0.013(2) 
C3 0.046(2) 0.057(2) 0.052(2) 0.005(2) 0.0120(14) -0.001(2) 
O3 0.085(2) 0.080(2) 0.0561(14) 0.0148(14) -0.0015(13) -0.019(2) 
N4 0.0457(14) 0.050(2) 0.0534(14) -0.0020(12) 0.0087(11) -0.0063(12) 
C4A 0.052(2) 0.060(2) 0.064(2) -0.016(2) 0.012(2) -0.009(2) 
C4B1 0.065(2) 0.054(2) 0.108(3) -0.007(2) 0.009(2) -0.010(2) 
C4G1 0.088(3) 0.063(3) 0.137(4) -0.015(3) 0.011(3) 0.009(3) 
C4G2 0.087(3) 0.079(3) 0.108(3) 0.029(3) 0.007(3) -0.017(3) 
C4B2 0.071(2) 0.107(3) 0.082(3) -0.041(3) 0.026(2) -0.015(3) 
C4 0.054(2) 0.057(2) 0.050(2) -0.003(2) 0.0108(15) -0.010(2) 
O4 0.0553(13) 0.080(2) 0.0532(13) -0.0122(12) 0.0022(11) -0.0113(12) 
N5 0.0473(15) 0.068(2) 0.0523(15) -0.0110(14) 0.0060(12) -0.0035(13) 
C5A 0.053(2) 0.064(2) 0.067(2) -0.005(2) 0.014(2) 0.002(2) 
C5B 0.082(3) 0.085(3) 0.121(4) 0.026(3) 0.022(3) 0.004(3) 
C5 0.053(2) 0.063(2) 0.058(2) -0.009(2) 0.015(2) 0.003(2) 
O5 0.0552(14) 0.096(2) 0.074(2) -0.012(2) 0.0006(13) 0.0047(14) 
OT 0.0626(14) 0.079(2) 0.0642(14) -0.0022(14) 0.0205(12) -0.0101(13) 
CT 0.089(3) 0.090(3) 0.092(3) -0.019(3) 0.043(2) -0.028(3) 
O1M 0.179(5) 0.077(2) 0.167(4) 0.002(3) -0.020(4) 0.002(3) 
C1M 0.113(4) 0.121(5) 0.102(4) 0.022(4) 0.030(3) 0.000(4) 
 
_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 C02 1.39 . ? 
C01 C06 1.39 . ? 
C01 C07 1.509(5) . ? 
C02 C03 1.39 . ? 
C03 C04 1.39 . ? 
C04 C05 1.39 . ? 
C05 C06 1.39 . ? 
C07 OU 1.430(4) . ? 
OU C0 1.356(4) . ? 
C0 O0 1.224(4) . ? 
C0 N1 1.334(4) . ? 
N1 C1A 1.465(4) . ? 
C1A C1B2 1.523(4) . ? 
C1A C1 1.537(4) . ? 
C1A C1B1 1.546(4) . ? 
C1B1 C1G2 1.529(5) . ? 
C1B1 C1G1 1.531(5) . ? 
C1 O1 1.225(4) . ? 
C1 N2 1.351(4) . ? 
N2 C2A 1.457(4) . ? 
C2A C2 1.519(5) . ? 
C2A C2B 1.528(5) . ? 
C2 O2 1.235(4) . ? 
C2 N3 1.325(4) . ? 
N3 C3A 1.461(4) . ? 
C3A C3B 1.511(5) . ? 
C3A C3 1.527(5) . ? 
C3 O3 1.227(4) . ? 
C3 N4 1.332(4) . ? 
N4 C4A 1.478(4) . ? 
C4A C4B2 1.531(5) . ? 
C4A C4 1.531(5) . ? 
C4A C4B1 1.559(6) . ? 
C4B1 C4G2 1.495(7) . ? 
C4B1 C4G1 1.540(7) . ? 
C4 O4 1.232(4) . ? 
C4 N5 1.334(4) . ? 
N5 C5A 1.451(5) . ? 
C5A C5B 1.513(6) . ? 
C5A C5 1.530(5) . ? 
C5 O5 1.210(4) . ? 
C5 OT 1.312(4) . ? 
OT CT 1.452(5) . ? 
O1M C1M 1.348(7) . ? 
 
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 
C02 C01 C06 120.0 . . ? 
C02 C01 C07 122.3(2) . . ? 
C06 C01 C07 117.7(2) . . ? 
C01 C02 C03 120.0 . . ? 
C02 C03 C04 120.0 . . ? 
C05 C04 C03 120.0 . . ? 
C04 C05 C06 120.0 . . ? 
C05 C06 C01 120.0 . . ? 
OU C07 C01 113.9(3) . . ? 
C0 OU C07 116.2(3) . . ? 
O0 C0 N1 125.9(3) . . ? 
O0 C0 OU 123.0(3) . . ? 
N1 C0 OU 111.1(3) . . ? 
C0 N1 C1A 121.8(3) . . ? 
N1 C1A C1B2 111.0(3) . . ? 
N1 C1A C1 109.4(2) . . ? 
C1B2 C1A C1 108.6(3) . . ? 
N1 C1A C1B1 106.8(3) . . ? 
C1B2 C1A C1B1 112.2(3) . . ? 
C1 C1A C1B1 108.7(3) . . ? 
C1G2 C1B1 C1G1 109.6(3) . . ? 
C1G2 C1B1 C1A 113.0(3) . . ? 
C1G1 C1B1 C1A 112.9(3) . . ? 
O1 C1 N2 120.2(3) . . ? 
O1 C1 C1A 122.7(3) . . ? 
N2 C1 C1A 117.0(3) . . ? 
C1 N2 C2A 119.9(3) . . ? 
N2 C2A C2 113.8(3) . . ? 
N2 C2A C2B 109.9(3) . . ? 
C2 C2A C2B 109.6(3) . . ? 
O2 C2 N3 121.9(3) . . ? 
O2 C2 C2A 119.8(3) . . ? 
N3 C2 C2A 118.2(3) . . ? 
C2 N3 C3A 121.8(3) . . ? 
N3 C3A C3B 110.9(3) . . ? 
N3 C3A C3 114.2(3) . . ? 
C3B C3A C3 111.7(3) . . ? 
O3 C3 N4 122.8(3) . . ? 
O3 C3 C3A 118.0(3) . . ? 
N4 C3 C3A 119.1(3) . . ? 
C3 N4 C4A 122.6(3) . . ? 
N4 C4A C4B2 110.9(3) . . ? 
N4 C4A C4 109.9(3) . . ? 
C4B2 C4A C4 108.4(3) . . ? 
N4 C4A C4B1 109.8(3) . . ? 
C4B2 C4A C4B1 110.1(3) . . ? 
C4 C4A C4B1 107.7(3) . . ? 
C4G2 C4B1 C4G1 112.8(4) . . ? 
C4G2 C4B1 C4A 113.2(4) . . ? 
C4G1 C4B1 C4A 112.7(4) . . ? 
O4 C4 N5 121.2(3) . . ? 
O4 C4 C4A 119.3(3) . . ? 
N5 C4 C4A 119.4(3) . . ? 
C4 N5 C5A 121.2(3) . . ? 
N5 C5A C5B 112.3(3) . . ? 
N5 C5A C5 111.3(3) . . ? 
C5B C5A C5 112.5(3) . . ? 
O5 C5 OT 124.5(3) . . ? 
O5 C5 C5A 124.2(4) . . ? 
OT C5 C5A 111.1(3) . . ? 
C5 OT CT 117.1(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 
 C06 C01 C02 C03 0.0 . . . . ? 
 C07 C01 C02 C03 -178.3(3) . . . . ? 
 C01 C02 C03 C04 0.0 . . . . ? 
 C02 C03 C04 C05 0.0 . . . . ? 
 C03 C04 C05 C06 0.0 . . . . ? 
 C04 C05 C06 C01 0.0 . . . . ? 
 C02 C01 C06 C05 0.0 . . . . ? 
 C07 C01 C06 C05 178.4(3) . . . . ? 
 C02 C01 C07 OU -13.6(4) . . . . ? 
 C06 C01 C07 OU 168.1(2) . . . . ? 
 C01 C07 OU C0 86.5(4) . . . . ? 
 C07 OU C0 O0 1.0(5) . . . . ? 
 C07 OU C0 N1 -177.4(3) . . . . ? 
 O0 C0 N1 C1A 4.4(5) . . . . ? 
 OU C0 N1 C1A -177.3(3) . . . . ? 
 C0 N1 C1A C1B2 67.0(4) . . . . ? 
 C0 N1 C1A C1 -52.9(4) . . . . ? 
 C0 N1 C1A C1B1 -170.3(3) . . . . ? 
 N1 C1A C1B1 C1G2 166.7(3) . . . . ? 
 C1B2 C1A C1B1 C1G2 -71.4(4) . . . . ? 
 C1 C1A C1B1 C1G2 48.8(4) . . . . ? 
 N1 C1A C1B1 C1G1 -68.2(3) . . . . ? 
 C1B2 C1A C1B1 C1G1 53.7(4) . . . . ? 
 C1 C1A C1B1 C1G1 173.9(3) . . . . ? 
 N1 C1A C1 O1 136.4(3) . . . . ? 
 C1B2 C1A C1 O1 15.1(4) . . . . ? 
 C1B1 C1A C1 O1 -107.3(3) . . . . ? 
 N1 C1A C1 N2 -44.4(3) . . . . ? 
 C1B2 C1A C1 N2 -165.7(3) . . . . ? 
 C1B1 C1A C1 N2 71.9(3) . . . . ? 
 O1 C1 N2 C2A 5.7(4) . . . . ? 
 C1A C1 N2 C2A -173.6(3) . . . . ? 
 C1 N2 C2A C2 -65.9(4) . . . . ? 
 C1 N2 C2A C2B 170.8(3) . . . . ? 
 N2 C2A C2 O2 160.5(3) . . . . ? 
 C2B C2A C2 O2 -76.1(4) . . . . ? 
 N2 C2A C2 N3 -21.5(4) . . . . ? 
 C2B C2A C2 N3 101.9(4) . . . . ? 
 O2 C2 N3 C3A 3.4(5) . . . . ? 
 C2A C2 N3 C3A -174.6(3) . . . . ? 
 C2 N3 C3A C3B 162.9(3) . . . . ? 
 C2 N3 C3A C3 -69.8(4) . . . . ? 
 N3 C3A C3 O3 164.9(3) . . . . ? 
 C3B C3A C3 O3 -68.3(4) . . . . ? 
 N3 C3A C3 N4 -13.4(4) . . . . ? 
 C3B C3A C3 N4 113.5(3) . . . . ? 
 O3 C3 N4 C4A -6.0(5) . . . . ? 
 C3A C3 N4 C4A 172.2(3) . . . . ? 
 C3 N4 C4A C4B2 57.3(4) . . . . ? 
 C3 N4 C4A C4 -62.6(4) . . . . ? 
 C3 N4 C4A C4B1 179.2(3) . . . . ? 
 N4 C4A C4B1 C4G2 70.7(4) . . . . ? 
 C4B2 C4A C4B1 C4G2 -166.9(4) . . . . ? 
 C4 C4A C4B1 C4G2 -48.9(4) . . . . ? 
 N4 C4A C4B1 C4G1 -58.9(5) . . . . ? 
 C4B2 C4A C4B1 C4G1 63.5(5) . . . . ? 
 C4 C4A C4B1 C4G1 -178.5(4) . . . . ? 
 N4 C4A C4 O4 165.8(3) . . . . ? 
 C4B2 C4A C4 O4 44.4(5) . . . . ? 
 C4B1 C4A C4 O4 -74.8(4) . . . . ? 
 N4 C4A C4 N5 -17.4(4) . . . . ? 
 C4B2 C4A C4 N5 -138.8(3) . . . . ? 
 C4B1 C4A C4 N5 102.1(4) . . . . ? 
 O4 C4 N5 C5A -10.2(5) . . . . ? 
 C4A C4 N5 C5A 173.1(3) . . . . ? 
 C4 N5 C5A C5B -74.9(4) . . . . ? 
 C4 N5 C5A C5 52.3(4) . . . . ? 
 N5 C5A C5 O5 -132.2(4) . . . . ? 
 C5B C5A C5 O5 -5.1(5) . . . . ? 
 N5 C5A C5 OT 53.4(4) . . . . ? 
 C5B C5A C5 OT -179.5(3) . . . . ? 
 O5 C5 OT CT 0.0(5) . . . . ? 
 C5A C5 OT CT 174.3(3) . . . . ? 
 
_refine_diff_density_max    0.247 
_refine_diff_density_min   -0.134 
_refine_diff_density_rms    0.029