 
data_n3p46_squeezed
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety           
 'C120 H120 N20 O24, C7 H8'
_chemical_formula_sum
 'C127 H128 Cl0 N20 O24' 
_chemical_formula_weight          2318.49

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'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    17.041(3)
_cell_length_b                    52.198(10)
_cell_length_c                    14.911(3)
_cell_angle_alpha                 90
_cell_angle_beta                  106.91(3)
_cell_angle_gamma                 90
_cell_volume                      12690(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     6435 
_cell_measurement_theta_min       2.7 
_cell_measurement_theta_max       63.6 
 
_exptl_crystal_description        'plate' 
_exptl_crystal_colour             'colourless' 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.214          
_exptl_crystal_F_000              4888
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.200
_exptl_crystal_size_mid           0.200
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     0.702
_shelx_estimated_absorpt_T_min    0.872
_shelx_estimated_absorpt_T_max    0.933
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    'Rigeku FR-X rotating anode'                       
_diffrn_measurement_device_type   'AFC-Kappa goniometer' 
_diffrn_measurement_method        'phi-scan' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             50024
_diffrn_reflns_av_unetI/netI      0.1390
_diffrn_reflns_av_R_equivalents   0.0982
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -49
_diffrn_reflns_limit_k_max        60
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          1.693
_diffrn_reflns_theta_max          63.686
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.963
_diffrn_measured_fraction_theta_full  0.876
_diffrn_reflns_Laue_measured_fraction_max    0.963
_diffrn_reflns_Laue_measured_fraction_full   0.876
_diffrn_reflns_point_group_measured_fraction_max   0.963
_diffrn_reflns_point_group_measured_fraction_full  0.876
_reflns_number_total              20107
_reflns_number_gt                 6435
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
unit cell contains toluene molecules which have been treated
as a diffuse contribution to the overall scattering witout
specific atom positions by SQUEEZE/PLATON 
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²] where P=(0.1667Fo²+0.8333Fc²)'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          20107
_refine_ls_number_parameters      1578
_refine_ls_number_restraints      1901
_refine_ls_R_factor_all           0.2592
_refine_ls_R_factor_gt            0.1297
_refine_ls_wR_factor_ref          0.2888
_refine_ls_wR_factor_gt           0.2556
_refine_ls_goodness_of_fit_ref    1.311
_refine_ls_restrained_S_all       1.330
_refine_ls_shift/su_max           0.011
_refine_ls_shift/su_mean          0.001
 
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
N_1 N 0.5167(5) 0.76656(17) 0.0061(6) 0.153(3) Uani 1 1 d D U . . .
H0_1 H 0.4785 0.7549 -0.0151 0.183 Uiso 1 1 calc . U . . .
C2_1 C 0.4544(5) 0.74571(16) -0.0274(5) 0.143(3) Uani 1 1 d D U . . .
C3_1 C 0.4820(5) 0.72144(15) -0.0345(5) 0.148(3) Uani 1 1 d D U . . .
H3_1 H 0.5393 0.7180 -0.0154 0.177 Uiso 1 1 calc R U . . .
C4_1 C 0.4260(5) 0.70155(15) -0.0699(6) 0.145(3) Uani 1 1 d D U . . .
H4_1 H 0.4456 0.6848 -0.0756 0.174 Uiso 1 1 calc R U . . .
C5_1 C 0.3436(5) 0.70616(14) -0.0963(5) 0.129(3) Uani 1 1 d D U . . .
H5_1 H 0.3062 0.6925 -0.1184 0.155 Uiso 1 1 calc R U . . .
C6_1 C 0.3139(5) 0.73119(14) -0.0907(4) 0.109(2) Uani 1 1 d D U . . .
C7_1 C 0.3702(5) 0.75147(14) -0.0544(5) 0.107(2) Uani 1 1 d D U . . .
C8_1 C 0.2293(5) 0.73613(14) -0.1214(4) 0.099(2) Uani 1 1 d D U . . .
C9_1 C 0.2035(4) 0.76106(13) -0.1177(4) 0.104(2) Uani 1 1 d D U . . .
H9_1 H 0.1468 0.7652 -0.1400 0.124 Uiso 1 1 calc R U . . .
C10_1 C 0.2613(5) 0.78028(13) -0.0806(4) 0.097(2) Uani 1 1 d D U . . .
N11_1 N 0.3425(4) 0.77569(11) -0.0492(4) 0.1068(18) Uani 1 1 d D U . . .
C_1 C 0.2337(5) 0.80759(14) -0.0788(6) 0.113(3) Uani 1 1 d D U . . .
OB_1 O 0.1780(3) 0.71611(9) -0.1512(4) 0.1266(17) Uani 1 1 d D U . . .
O_1 O 0.1610(3) 0.81346(9) -0.1086(4) 0.142(2) Uani 1 1 d D U . . .
CG_1 C 0.0902(4) 0.72051(13) -0.1792(6) 0.138(3) Uani 1 1 d D U . . .
HG1_1 H 0.0732 0.7302 -0.2389 0.166 Uiso 1 1 calc R U . . .
HG2_1 H 0.0745 0.7305 -0.1307 0.166 Uiso 1 1 calc R U . . .
CD_1 C 0.0495(5) 0.69429(15) -0.1911(7) 0.151(3) Uani 1 1 d D U . . .
HD_1 H 0.0694 0.6836 -0.2359 0.181 Uiso 1 1 calc R U . . .
CE1_1 C 0.0685(5) 0.68128(14) -0.0974(6) 0.154(3) Uani 1 1 d D U . . .
HE1A_1 H 0.1275 0.6778 -0.0743 0.231 Uiso 1 1 calc R U . . .
HE1B_1 H 0.0381 0.6651 -0.1038 0.231 Uiso 1 1 calc R U . . .
HE1C_1 H 0.0524 0.6924 -0.0530 0.231 Uiso 1 1 calc R U . . .
CE2_1 C -0.0425(5) 0.69840(15) -0.2287(7) 0.190(4) Uani 1 1 d D U . . .
HE2A_1 H -0.0554 0.7065 -0.2907 0.285 Uiso 1 1 calc R U . . .
HE2B_1 H -0.0608 0.7095 -0.1859 0.285 Uiso 1 1 calc R U . . .
HE2C_1 H -0.0706 0.6818 -0.2339 0.285 Uiso 1 1 calc R U . . .
N_2 N 0.2960(3) 0.82308(10) -0.0311(4) 0.1057(18) Uani 1 1 d D U . . .
H0_2 H 0.3426 0.8156 -0.0017 0.127 Uiso 1 1 calc . U . . .
C2_2 C 0.2930(4) 0.85011(13) -0.0244(5) 0.097(2) Uani 1 1 d D U . . .
C3_2 C 0.2262(4) 0.86493(12) -0.0640(5) 0.109(2) Uani 1 1 d D U . . .
H3_2 H 0.1752 0.8571 -0.0949 0.131 Uiso 1 1 calc R U . . .
C4_2 C 0.2320(4) 0.89148(13) -0.0597(5) 0.121(3) Uani 1 1 d D U . . .
H4_2 H 0.1847 0.9016 -0.0867 0.146 Uiso 1 1 calc R U . . .
C5_2 C 0.3051(4) 0.90327(12) -0.0169(4) 0.099(2) Uani 1 1 d D U . . .
H5_2 H 0.3079 0.9214 -0.0157 0.119 Uiso 1 1 calc R U . . .
C6_2 C 0.3752(4) 0.88916(12) 0.0245(4) 0.091(2) Uani 1 1 d D U . . .
C7_2 C 0.3713(4) 0.86182(13) 0.0249(4) 0.094(2) Uani 1 1 d D U . . .
C8_2 C 0.4540(4) 0.90031(13) 0.0668(4) 0.090(2) Uani 1 1 d D U . . .
C9_2 C 0.5182(4) 0.88394(12) 0.1071(5) 0.101(2) Uani 1 1 d D U . . .
H9_2 H 0.5715 0.8908 0.1344 0.122 Uiso 1 1 calc R U . . .
C10_2 C 0.5065(4) 0.85765(13) 0.1085(5) 0.103(2) Uani 1 1 d D U . . .
N11_2 N 0.4361(3) 0.84604(10) 0.0675(4) 0.0986(18) Uani 1 1 d D U . . .
C_2 C 0.5772(5) 0.84278(15) 0.1574(6) 0.123(3) Uani 1 1 d D U . . .
OB_2 O 0.4586(2) 0.92584(8) 0.0634(3) 0.1085(16) Uani 1 1 d D U . . .
HB_2 H 0.5072 0.9305 0.0889 0.163 Uiso 1 1 calc R U . . .
O_2 O 0.6455(3) 0.85302(8) 0.1880(4) 0.1354(19) Uani 1 1 d D U . . .
N_3 N 0.5645(4) 0.81782(11) 0.1823(5) 0.130(2) Uani 1 1 d D U . . .
H0_3 H 0.5157 0.8113 0.1557 0.156 Uiso 1 1 calc . U . . .
C2_3 C 0.6213(5) 0.80178(14) 0.2454(6) 0.129(3) Uani 1 1 d D U . . .
C3_3 C 0.7018(5) 0.80689(14) 0.2862(6) 0.155(3) Uani 1 1 d D U . . .
H3_3 H 0.7233 0.8231 0.2768 0.186 Uiso 1 1 calc R U . . .
C4_3 C 0.7531(5) 0.78880(15) 0.3415(7) 0.189(5) Uani 1 1 d D U . . .
H4_3 H 0.8090 0.7931 0.3699 0.226 Uiso 1 1 calc R U . . .
C5_3 C 0.7265(5) 0.76497(15) 0.3568(6) 0.180(4) Uani 1 1 d D U . . .
H5_3 H 0.7625 0.7529 0.3957 0.216 Uiso 1 1 calc R U . . .
C6_3 C 0.6435(5) 0.75891(14) 0.3126(5) 0.137(3) Uani 1 1 d D U . . .
C7_3 C 0.5886(5) 0.77718(14) 0.2600(5) 0.133(3) Uani 1 1 d D U . . .
C8_3 C 0.6127(5) 0.73385(14) 0.3201(5) 0.131(3) Uani 1 1 d D U . . .
C9_3 C 0.5315(4) 0.72970(14) 0.2780(5) 0.126(3) Uani 1 1 d D U . . .
H9_3 H 0.5094 0.7131 0.2808 0.151 Uiso 1 1 calc R U . . .
C10_3 C 0.4786(5) 0.74956(14) 0.2299(5) 0.116(2) Uani 1 1 d D U . . .
N11_3 N 0.5065(4) 0.77243(11) 0.2206(4) 0.120(2) Uani 1 1 d D U . . .
C_3 C 0.3909(5) 0.74442(17) 0.1952(6) 0.119(3) Uani 1 1 d D U . . .
OB_3 O 0.6678(3) 0.71670(10) 0.3707(4) 0.146(2) Uani 1 1 d D U . . .
O_3 O 0.3642(3) 0.72233(10) 0.1792(4) 0.139(2) Uani 1 1 d D U . . .
CG_3 C 0.6394(5) 0.69134(13) 0.3797(6) 0.137(3) Uani 1 1 d D U . . .
HG1_3 H 0.6213 0.6831 0.3172 0.165 Uiso 1 1 calc R U . . .
HG2_3 H 0.5918 0.6921 0.4051 0.165 Uiso 1 1 calc R U . . .
CD_3 C 0.7064(5) 0.67590(15) 0.4436(7) 0.159(3) Uani 1 1 d D U . . .
HD_3 H 0.7535 0.6746 0.4165 0.191 Uiso 1 1 calc R U . . .
CE1_3 C 0.7356(6) 0.68910(15) 0.5413(6) 0.185(4) Uani 1 1 d D U . . .
HE1A_3 H 0.7559 0.7063 0.5343 0.278 Uiso 1 1 calc R U . . .
HE1B_3 H 0.7796 0.6790 0.5831 0.278 Uiso 1 1 calc R U . . .
HE1C_3 H 0.6895 0.6903 0.5679 0.278 Uiso 1 1 calc R U . . .
CE2_3 C 0.6768(5) 0.64932(14) 0.4573(6) 0.177(3) Uani 1 1 d D U . . .
HE2A_3 H 0.7223 0.6394 0.4978 0.265 Uiso 1 1 calc R U . . .
HE2B_3 H 0.6566 0.6408 0.3963 0.265 Uiso 1 1 calc R U . . .
HE2C_3 H 0.6324 0.6505 0.4866 0.265 Uiso 1 1 calc R U . . .
N_4 N 0.3435(4) 0.76523(11) 0.1785(4) 0.1104(19) Uani 1 1 d D U . . .
H0_4 H 0.3699 0.7799 0.1913 0.133 Uiso 1 1 calc . U . . .
C2_4 C 0.2588(5) 0.76722(15) 0.1440(5) 0.109(2) Uani 1 1 d D U . . .
C3_4 C 0.2089(5) 0.74624(15) 0.1116(5) 0.123(3) Uani 1 1 d D U . . .
H3_4 H 0.2314 0.7295 0.1129 0.148 Uiso 1 1 calc R U . . .
C4_4 C 0.1243(5) 0.75032(16) 0.0770(5) 0.141(3) Uani 1 1 d D U . . .
H4_4 H 0.0898 0.7358 0.0573 0.170 Uiso 1 1 calc R U . . .
C5_4 C 0.0890(5) 0.77346(17) 0.0701(6) 0.160(4) Uani 1 1 d D U . . .
H5_4 H 0.0314 0.7753 0.0441 0.192 Uiso 1 1 calc R U . . .
C6_4 C 0.1391(5) 0.79519(16) 0.1021(5) 0.125(3) Uani 1 1 d D U . . .
C7_4 C 0.2237(4) 0.79157(14) 0.1393(4) 0.097(2) Uani 1 1 d D U . . .
C8_4 C 0.1065(5) 0.81990(17) 0.0994(6) 0.161(4) Uani 1 1 d D U . . .
C9_4 C 0.1576(5) 0.84000(15) 0.1345(5) 0.136(3) Uani 1 1 d D U . . .
H9_4 H 0.1365 0.8569 0.1328 0.164 Uiso 1 1 calc R U . . .
C10_4 C 0.2417(5) 0.83531(15) 0.1732(5) 0.107(2) Uani 1 1 d D U . . .
N11_4 N 0.2753(3) 0.81230(12) 0.1769(4) 0.1083(18) Uani 1 1 d D U . . .
C_4 C 0.2955(5) 0.85766(16) 0.2086(6) 0.113(3) Uani 1 1 d D U . . .
OB_4 O 0.0241(4) 0.82080(12) 0.0619(6) 0.229(3) Uani 1 1 d D U . . .
O_4 O 0.2711(3) 0.88002(10) 0.2023(3) 0.1268(18) Uani 1 1 d D U . . .
CG_4 C -0.0191(7) 0.8427(2) 0.0702(10) 0.263(4) Uani 1 1 d D U . . .
HG1_4 H 0.0200 0.8559 0.1041 0.315 Uiso 1 1 calc R U . . .
HG2_4 H -0.0567 0.8388 0.1079 0.315 Uiso 1 1 calc R U . . .
CD_4 C -0.0695(8) 0.8536(3) -0.0263(11) 0.299(4) Uani 1 1 d D U . . .
HD_4 H -0.1063 0.8400 -0.0629 0.359 Uiso 1 1 calc R U . . .
CE1_4 C -0.1199(6) 0.8754(2) -0.0101(10) 0.294(5) Uani 1 1 d D U . . .
HE1A_4 H -0.1549 0.8696 0.0276 0.441 Uiso 1 1 calc R U . . .
HE1B_4 H -0.1542 0.8819 -0.0705 0.441 Uiso 1 1 calc R U . . .
HE1C_4 H -0.0837 0.8891 0.0231 0.441 Uiso 1 1 calc R U . . .
CE2_4 C -0.0046(8) 0.8577(3) -0.0636(12) 0.337(6) Uani 1 1 d D U . . .
HE2A_4 H -0.0256 0.8648 -0.1269 0.506 Uiso 1 1 calc R U . . .
HE2B_4 H 0.0229 0.8413 -0.0666 0.506 Uiso 1 1 calc R U . . .
HE2C_4 H 0.0344 0.8697 -0.0237 0.506 Uiso 1 1 calc R U . . .
CE1_5 C 0.9325(5) 0.83350(14) 0.5552(6) 0.171(3) Uani 1 1 d . U . . .
HE1A_5 H 0.9222 0.8223 0.5002 0.256 Uiso 1 1 calc R U . . .
HE1B_5 H 0.8990 0.8279 0.5949 0.256 Uiso 1 1 calc R U . . .
HE1C_5 H 0.9907 0.8326 0.5909 0.256 Uiso 1 1 calc R U . . .
CD_5 C 0.9106(5) 0.86070(14) 0.5240(6) 0.135(2) Uani 1 1 d . U . . .
HD_5 H 0.9395 0.8661 0.4775 0.163 Uiso 1 1 calc R U . . .
CE2_5 C 0.9329(4) 0.87799(13) 0.6081(6) 0.143(3) Uani 1 1 d . U . . .
HE2A_5 H 0.9211 0.8958 0.5879 0.214 Uiso 1 1 calc R U . . .
HE2B_5 H 0.9915 0.8762 0.6409 0.214 Uiso 1 1 calc R U . . .
HE2C_5 H 0.9008 0.8733 0.6505 0.214 Uiso 1 1 calc R U . . .
CG_5 C 0.8160(4) 0.86258(13) 0.4805(6) 0.124(2) Uani 1 1 d . U . . .
HG1_5 H 0.7974 0.8506 0.4269 0.149 Uiso 1 1 calc R U . . .
HG2_5 H 0.7879 0.8581 0.5278 0.149 Uiso 1 1 calc R U . . .
OB_5 O 0.7970(3) 0.88921(8) 0.4488(3) 0.1081(15) Uani 1 1 d . U . . .
C9_5 C 0.7168(5) 0.89635(14) 0.4119(5) 0.099(2) Uani 1 1 d . U . . .
C10_5 C 0.7002(4) 0.92204(13) 0.3889(5) 0.0848(18) Uani 1 1 d . U . . .
C11_5 C 0.6190(4) 0.93001(13) 0.3524(5) 0.095(2) Uani 1 1 d . U . . .
H11_5 H 0.6079 0.9476 0.3388 0.114 Uiso 1 1 calc R U . . .
C1_5 C 0.7622(4) 0.94274(14) 0.3953(5) 0.087(2) Uani 1 1 d . U . . .
O1_5 O 0.7443(2) 0.96499(8) 0.3746(3) 0.0943(14) Uani 1 1 d . U . . .
N1_5 N 0.8426(3) 0.93573(9) 0.4208(3) 0.0871(16) Uani 1 1 d . U . . .
H1_5 H 0.8571 0.9198 0.4359 0.104 Uiso 1 1 calc R U . . .
C8_5 C 0.6519(4) 0.87912(13) 0.3938(5) 0.105(2) Uani 1 1 d . U . . .
H8_5 H 0.6638 0.8616 0.4100 0.127 Uiso 1 1 calc R U . . .
C6_5 C 0.5696(4) 0.88616(14) 0.3528(5) 0.095(2) Uani 1 1 d . U . . .
C2_5 C 0.5081(5) 0.86556(16) 0.3334(5) 0.099(2) Uani 1 1 d . U . . .
O2_5 O 0.5284(3) 0.84289(10) 0.3546(4) 0.132(2) Uani 1 1 d . U . . .
N2_5 N 0.4303(4) 0.87182(11) 0.2875(4) 0.112(2) Uani 1 1 d . U . . .
H2_5 H 0.4153 0.8879 0.2770 0.134 Uiso 1 1 calc R U . . .
C7_5 C 0.5534(4) 0.91285(13) 0.3352(5) 0.0874(19) Uani 1 1 d . U . . .
OI_5 O 0.4741(3) 0.92002(8) 0.2975(3) 0.1019(14) Uani 1 1 d . U . . .
CJ_5 C 0.4551(4) 0.94736(13) 0.2872(5) 0.100(2) Uani 1 1 d . U . . .
HJ1_5 H 0.4835 0.9553 0.2450 0.120 Uiso 1 1 calc R U . . .
HJ2_5 H 0.4738 0.9560 0.3490 0.120 Uiso 1 1 calc R U . . .
CK_5 C 0.3624(4) 0.95031(13) 0.2462(5) 0.1003(19) Uani 1 1 d . U . . .
HK_5 H 0.3460 0.9421 0.1828 0.120 Uiso 1 1 calc R U . . .
CM2_5 C 0.3431(4) 0.97904(12) 0.2334(5) 0.115(2) Uani 1 1 d . U . . .
HM2A_5 H 0.3734 0.9865 0.1931 0.173 Uiso 1 1 calc R U . . .
HM2B_5 H 0.3594 0.9875 0.2947 0.173 Uiso 1 1 calc R U . . .
HM2C_5 H 0.2841 0.9814 0.2042 0.173 Uiso 1 1 calc R U . . .
CM1_5 C 0.3142(4) 0.93768(12) 0.3045(5) 0.110(2) Uani 1 1 d . U . . .
HM1A_5 H 0.2554 0.9391 0.2723 0.164 Uiso 1 1 calc R U . . .
HM1B_5 H 0.3266 0.9462 0.3657 0.164 Uiso 1 1 calc R U . . .
HM1C_5 H 0.3294 0.9196 0.3135 0.164 Uiso 1 1 calc R U . . .
N_6 N 0.9283(3) 1.03279(9) 0.3017(4) 0.0847(15) Uani 1 1 d D U . . .
H0_6 H 0.9036 1.0182 0.3052 0.102 Uiso 1 1 calc . U . . .
C2_6 C 1.0146(4) 1.03211(12) 0.3341(4) 0.0824(18) Uani 1 1 d D U . . .
C3_6 C 1.0623(4) 1.05224(12) 0.3231(5) 0.097(2) Uani 1 1 d D U . . .
H3_6 H 1.0372 1.0676 0.2940 0.116 Uiso 1 1 calc R U . . .
C4_6 C 1.1496(4) 1.05043(12) 0.3548(4) 0.095(2) Uani 1 1 d D U . . .
H4_6 H 1.1825 1.0644 0.3465 0.114 Uiso 1 1 calc R U . . .
C5_6 C 1.1856(4) 1.02842(12) 0.3975(4) 0.097(2) Uani 1 1 d D U . . .
H5_6 H 1.2438 1.0272 0.4184 0.116 Uiso 1 1 calc R U . . .
C6_6 C 1.1376(4) 1.00738(12) 0.4108(4) 0.0882(19) Uani 1 1 d D U . . .
C7_6 C 1.0517(4) 1.00906(12) 0.3800(4) 0.0852(19) Uani 1 1 d D U . . .
C8_6 C 1.1733(4) 0.98528(12) 0.4604(4) 0.0848(18) Uani 1 1 d D U . . .
C9_6 C 1.1218(4) 0.96626(12) 0.4714(4) 0.092(2) Uani 1 1 d D U . . .
H9_6 H 1.1439 0.9508 0.5024 0.110 Uiso 1 1 calc R U . . .
C10_6 C 1.0354(4) 0.96937(12) 0.4367(4) 0.0791(17) Uani 1 1 d D U . . .
N11_6 N 0.9998(3) 0.99011(10) 0.3916(4) 0.0867(16) Uani 1 1 d D U . . .
C_6 C 0.9807(4) 0.94869(14) 0.4464(5) 0.093(2) Uani 1 1 d D U . . .
OB_6 O 1.2555(3) 0.98438(8) 0.4845(3) 0.0967(14) Uani 1 1 d D U . . .
O_6 O 1.0062(2) 0.92722(8) 0.4801(3) 0.1039(15) Uani 1 1 d D U . . .
CG_6 C 1.2984(4) 0.96321(12) 0.5398(5) 0.101(2) Uani 1 1 d D U . . .
HG1_6 H 1.2790 0.9467 0.5084 0.121 Uiso 1 1 calc R U . . .
HG2_6 H 1.2895 0.9631 0.6025 0.121 Uiso 1 1 calc R U . . .
CD_6 C 1.3894(4) 0.96727(13) 0.5484(5) 0.1057(19) Uani 1 1 d D U . . .
HD_6 H 1.3958 0.9701 0.4846 0.127 Uiso 1 1 calc R U . . .
CE1_6 C 1.4233(4) 0.99071(12) 0.6103(5) 0.118(2) Uani 1 1 d D U . . .
HE1A_6 H 1.4814 0.9930 0.6148 0.177 Uiso 1 1 calc R U . . .
HE1B_6 H 1.4174 0.9880 0.6730 0.177 Uiso 1 1 calc R U . . .
HE1C_6 H 1.3926 1.0060 0.5823 0.177 Uiso 1 1 calc R U . . .
CE2_6 C 1.4370(4) 0.94291(12) 0.5918(5) 0.113(2) Uani 1 1 d D U . . .
HE2A_6 H 1.4143 0.9281 0.5526 0.170 Uiso 1 1 calc R U . . .
HE2B_6 H 1.4320 0.9403 0.6550 0.170 Uiso 1 1 calc R U . . .
HE2C_6 H 1.4950 0.9449 0.5952 0.170 Uiso 1 1 calc R U . . .
N_7 N 0.7038(3) 0.97572(10) 0.1665(4) 0.0881(16) Uani 1 1 d D U . . .
H0_7 H 0.7557 0.9803 0.1797 0.106 Uiso 1 1 calc . U . . .
C2_7 C 0.6475(4) 0.99519(12) 0.1565(4) 0.0833(19) Uani 1 1 d D U . . .
C3_7 C 0.5636(4) 0.99230(12) 0.1241(4) 0.0827(19) Uani 1 1 d D U . . .
H3_7 H 0.5415 0.9756 0.1086 0.099 Uiso 1 1 calc R U . . .
C4_7 C 0.5098(4) 1.01313(12) 0.1132(4) 0.092(2) Uani 1 1 d D U . . .
H4_7 H 0.4524 1.0103 0.0895 0.111 Uiso 1 1 calc R U . . .
C5_7 C 0.5383(4) 1.03749(12) 0.1361(4) 0.094(2) Uani 1 1 d D U . . .
H5_7 H 0.5013 1.0515 0.1266 0.113 Uiso 1 1 calc R U . . .
C6_7 C 0.6220(4) 1.04134(12) 0.1733(4) 0.0818(19) Uani 1 1 d D U . . .
C7_7 C 0.6778(4) 1.02058(12) 0.1844(4) 0.0834(19) Uani 1 1 d D U . . .
C8_7 C 0.6557(4) 1.06603(12) 0.2016(4) 0.0842(19) Uani 1 1 d D U . . .
C9_7 C 0.7397(4) 1.06962(12) 0.2351(4) 0.089(2) Uani 1 1 d D U . . .
H9_7 H 0.7628 1.0861 0.2534 0.106 Uiso 1 1 calc R U . . .
C10_7 C 0.7886(4) 1.04801(13) 0.2406(4) 0.0876(19) Uani 1 1 d D U . . .
N11_7 N 0.7611(3) 1.02394(10) 0.2174(3) 0.0881(16) Uani 1 1 d D U . . .
C_7 C 0.8782(4) 1.05249(14) 0.2665(5) 0.090(2) Uani 1 1 d D U . . .
OB_7 O 0.6004(2) 1.08516(8) 0.1921(3) 0.1027(15) Uani 1 1 d D U . . .
O_7 O 0.9044(2) 1.07395(9) 0.2553(3) 0.1062(16) Uani 1 1 d D U . . .
CG_7 C 0.6304(4) 1.11124(11) 0.2165(5) 0.103(2) Uani 1 1 d D U . . .
HG1_7 H 0.6668 1.1166 0.1790 0.123 Uiso 1 1 calc R U . . .
HG2_7 H 0.6610 1.1124 0.2839 0.123 Uiso 1 1 calc R U . . .
CD_7 C 0.5527(5) 1.12806(13) 0.1937(6) 0.127(2) Uani 1 1 d D U . . .
HD_7 H 0.5159 1.1236 0.1301 0.153 Uiso 1 1 calc R U . . .
CE1_7 C 0.5086(5) 1.12327(14) 0.2666(6) 0.151(3) Uani 1 1 d D U . . .
HE1A_7 H 0.4585 1.1336 0.2521 0.227 Uiso 1 1 calc R U . . .
HE1B_7 H 0.5445 1.1280 0.3286 0.227 Uiso 1 1 calc R U . . .
HE1C_7 H 0.4943 1.1051 0.2664 0.227 Uiso 1 1 calc R U . . .
CE2_7 C 0.5793(4) 1.15638(12) 0.1957(5) 0.130(3) Uani 1 1 d D U . . .
HE2A_7 H 0.6065 1.1593 0.1470 0.195 Uiso 1 1 calc R U . . .
HE2B_7 H 0.6173 1.1604 0.2572 0.195 Uiso 1 1 calc R U . . .
HE2C_7 H 0.5309 1.1674 0.1840 0.195 Uiso 1 1 calc R U . . .
N_8 N 0.9839(3) 0.96101(11) 0.1955(4) 0.1002(17) Uani 1 1 d D U . . .
H0_8 H 0.9362 0.9687 0.1740 0.120 Uiso 1 1 calc . U . . .
C2_8 C 0.9817(4) 0.93654(14) 0.2262(5) 0.096(2) Uani 1 1 d D U . . .
C3_8 C 1.0487(4) 0.92071(13) 0.2599(4) 0.097(2) Uani 1 1 d D U . . .
H3_8 H 1.1023 0.9275 0.2703 0.116 Uiso 1 1 calc R U . . .
C4_8 C 1.0392(4) 0.89470(13) 0.2792(5) 0.104(2) Uani 1 1 d D U . . .
H4_8 H 1.0866 0.8842 0.3006 0.125 Uiso 1 1 calc R U . . .
C5_8 C 0.9635(4) 0.88410(13) 0.2678(5) 0.110(2) Uani 1 1 d D U . . .
H5_8 H 0.9575 0.8665 0.2812 0.132 Uiso 1 1 calc R U . . .
C6_8 C 0.8940(4) 0.90036(12) 0.2353(4) 0.0904(19) Uani 1 1 d D U . . .
C7_8 C 0.9020(4) 0.92677(12) 0.2175(4) 0.0863(18) Uani 1 1 d D U . . .
C8_8 C 0.8142(4) 0.89065(14) 0.2222(5) 0.109(2) Uani 1 1 d D U . . .
C9_8 C 0.7479(4) 0.90747(12) 0.1950(4) 0.106(2) Uani 1 1 d D U . . .
H9_8 H 0.6936 0.9012 0.1842 0.127 Uiso 1 1 calc R U . . .
C10_8 C 0.7613(4) 0.93332(13) 0.1837(4) 0.089(2) Uani 1 1 d D U . . .
N11_8 N 0.8356(3) 0.94316(9) 0.1927(4) 0.0963(17) Uani 1 1 d D U . . .
C_8 C 0.6874(4) 0.94989(13) 0.1579(5) 0.087(2) Uani 1 1 d D U . . .
OB_8 O 0.8052(3) 0.86530(8) 0.2368(3) 0.1239(18) Uani 1 1 d D U . . .
HB_8 H 0.7551 0.8619 0.2258 0.186 Uiso 1 1 calc R U . . .
O_8 O 0.6181(3) 0.94048(7) 0.1362(3) 0.0987(15) Uani 1 1 d D U . . .
N_9 N 0.7815(4) 1.01872(14) 0.0062(4) 0.111(2) Uani 1 1 d D U . . .
H0_9 H 0.8239 1.0286 0.0081 0.134 Uiso 1 1 calc . U . . .
C2_9 C 0.8547(5) 1.03528(14) 0.0081(5) 0.112(2) Uani 1 1 d D U . . .
C3_9 C 0.8323(4) 1.05710(13) -0.0451(5) 0.112(2) Uani 1 1 d D U . . .
H3_9 H 0.7767 1.0610 -0.0770 0.134 Uiso 1 1 calc R U . . .
C4_9 C 0.8981(5) 1.07346(14) -0.0491(5) 0.117(2) Uani 1 1 d D U . . .
H4_9 H 0.8872 1.0890 -0.0837 0.140 Uiso 1 1 calc R U . . .
C5_9 C 0.9778(5) 1.06665(14) -0.0024(5) 0.120(2) Uani 1 1 d D U . . .
H5_9 H 1.0202 1.0780 -0.0062 0.145 Uiso 1 1 calc R U . . .
C6_9 C 1.0007(5) 1.04442(14) 0.0496(5) 0.111(2) Uani 1 1 d D U . . .
C7_9 C 0.9358(4) 1.02787(13) 0.0557(5) 0.0960(19) Uani 1 1 d D U . . .
C8_9 C 1.0821(5) 1.03804(15) 0.0956(5) 0.113(2) Uani 1 1 d D U . . .
C9_9 C 1.0982(4) 1.01547(13) 0.1432(5) 0.116(2) Uani 1 1 d D U . . .
H9_9 H 1.1529 1.0104 0.1744 0.139 Uiso 1 1 calc R U . . .
C10_9 C 1.0319(4) 1.00000(13) 0.1446(5) 0.104(2) Uani 1 1 d D U . . .
N11_9 N 0.9531(3) 1.00561(11) 0.1041(4) 0.0943(16) Uani 1 1 d D U . . .
C_9 C 1.0505(5) 0.97495(14) 0.1941(5) 0.110(2) Uani 1 1 d D U . . .
OB_9 O 1.1396(3) 1.05560(9) 0.0919(4) 0.1370(18) Uani 1 1 d D U . . .
O_9 O 1.1223(3) 0.96820(9) 0.2304(4) 0.1237(17) Uani 1 1 d D U . . .
CG_9 C 1.2255(6) 1.0498(3) 0.1475(12) 0.142(4) Uani 0.791(9) 1 d D U P A 1
HG1_9 H 1.2271 1.0459 0.2130 0.170 Uiso 0.791(9) 1 calc R U P A 1
HG2_9 H 1.2449 1.0345 0.1211 0.170 Uiso 0.791(9) 1 calc R U P A 1
CD_9 C 1.2815(7) 1.0719(3) 0.1467(10) 0.151(3) Uani 0.791(9) 1 d D U P A 1
HD_9 H 1.2616 1.0886 0.1643 0.182 Uiso 0.791(9) 1 calc R U P A 1
CE1_9 C 1.3669(6) 1.06358(18) 0.2124(7) 0.153(4) Uani 0.791(9) 1 d D U P A 1
HE1A_9 H 1.3631 1.0611 0.2761 0.229 Uiso 0.791(9) 1 calc R U P A 1
HE1B_9 H 1.4074 1.0769 0.2128 0.229 Uiso 0.791(9) 1 calc R U P A 1
HE1C_9 H 1.3837 1.0475 0.1895 0.229 Uiso 0.791(9) 1 calc R U P A 1
CE2_9 C 1.2980(7) 1.0722(2) 0.0525(8) 0.156(4) Uani 0.791(9) 1 d D U P A 1
HE2A_9 H 1.3357 1.0862 0.0507 0.233 Uiso 0.791(9) 1 calc R U P A 1
HE2B_9 H 1.2463 1.0747 0.0029 0.233 Uiso 0.791(9) 1 calc R U P A 1
HE2C_9 H 1.3227 1.0559 0.0427 0.233 Uiso 0.791(9) 1 calc R U P A 1
CG_9 C 1.2185(14) 1.0468(7) 0.156(3) 0.114(7) Uani 0.209(9) 1 d D U P A 2
HG1_9 H 1.2336 1.0297 0.1370 0.137 Uiso 0.209(9) 1 calc R U P A 2
HG2_9 H 1.2165 1.0460 0.2213 0.137 Uiso 0.209(9) 1 calc R U P A 2
CD_9 C 1.2787(17) 1.0675(6) 0.143(2) 0.117(7) Uani 0.209(9) 1 d D U P A 2
HD_9 H 1.3378 1.0623 0.1632 0.141 Uiso 0.209(9) 1 calc R U P A 2
CE1_9 C 1.242(2) 1.0735(7) 0.037(2) 0.122(8) Uani 0.209(9) 1 d D U P A 2
HE1A_9 H 1.2554 1.0594 0.0003 0.183 Uiso 0.209(9) 1 calc R U P A 2
HE1B_9 H 1.2661 1.0894 0.0221 0.183 Uiso 0.209(9) 1 calc R U P A 2
HE1C_9 H 1.1827 1.0753 0.0220 0.183 Uiso 0.209(9) 1 calc R U P A 2
CE2_9 C 1.2576(19) 1.0913(6) 0.197(2) 0.119(8) Uani 0.209(9) 1 d D U P A 2
HE2A_9 H 1.2930 1.1057 0.1927 0.179 Uiso 0.209(9) 1 calc R U P A 2
HE2B_9 H 1.2665 1.0868 0.2633 0.179 Uiso 0.209(9) 1 calc R U P A 2
HE2C_9 H 1.2000 1.0961 0.1692 0.179 Uiso 0.209(9) 1 calc R U P A 2
OA_11 O 0.4980(3) 0.78873(12) -0.0168(5) 0.163(2) Uani 1 1 d . U . . .
OB_11 O 0.5832(4) 0.75890(11) 0.0556(5) 0.171(2) Uani 1 1 d . U . . .
OA_13 O 0.7161(3) 1.02920(9) -0.0009(3) 0.1147(16) Uani 1 1 d . U . . .
OB_13 O 0.7931(3) 0.99521(10) 0.0109(3) 0.1163(17) Uani 1 1 d . U . . .
NA_15 N 0.3734(4) 0.85179(11) 0.2568(4) 0.1104(19) Uani 1 1 d . U . . .
HA_15 H 0.3885 0.8357 0.2687 0.132 Uiso 1 1 calc R U . . .
NB_15 N 0.9011(3) 0.95432(10) 0.4225(4) 0.0940(17) Uani 1 1 d . U . . .
HB_15 H 0.8853 0.9702 0.4073 0.113 Uiso 1 1 calc R U . . .
C_17 C 0.2074(6) 0.8297(2) 0.6761(8) 0.235(4) Uani 1 1 d D U . . .
H0A_17 H 0.1656 0.8349 0.7059 0.353 Uiso 1 1 calc R U . . .
H0B_17 H 0.2602 0.8275 0.7241 0.353 Uiso 1 1 calc R U . . .
H0C_17 H 0.1912 0.8134 0.6431 0.353 Uiso 1 1 calc R U . . .
C1_17 C 0.2147(7) 0.8488(2) 0.6111(9) 0.226(4) Uani 1 1 d D U . . .
C6_17 C 0.1665(6) 0.8710(2) 0.5984(9) 0.222(4) Uani 1 1 d D U . . .
H6_17 H 0.1295 0.8749 0.6332 0.266 Uiso 1 1 calc R U . . .
C5_17 C 0.1801(6) 0.8867(2) 0.5271(8) 0.206(4) Uani 1 1 d D U . . .
H5_17 H 0.1490 0.9020 0.5113 0.247 Uiso 1 1 calc R U . . .
C4_17 C 0.2390(7) 0.8807(2) 0.4767(8) 0.230(4) Uani 1 1 d D U . . .
H4_17 H 0.2433 0.8925 0.4298 0.276 Uiso 1 1 calc R U . . .
C3_17 C 0.2855(7) 0.8610(2) 0.4894(8) 0.223(4) Uani 1 1 d D U . . .
H3_17 H 0.3250 0.8580 0.4570 0.268 Uiso 1 1 calc R U . . .
C2_17 C 0.2700(6) 0.8431(2) 0.5625(8) 0.211(4) Uani 1 1 d D U . . .
H2_17 H 0.2993 0.8274 0.5751 0.253 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
N_1 OA_11 1.222(8) . ?
N_1 OB_11 1.227(8) . ?
N_1 C2_1 1.500(9) . ?
C2_1 C3_1 1.366(8) . ?
C2_1 C7_1 1.406(8) . ?
C3_1 C4_1 1.406(8) . ?
C4_1 C5_1 1.364(8) . ?
C5_1 C6_1 1.413(8) . ?
C6_1 C8_1 1.404(8) . ?
C6_1 C7_1 1.425(8) . ?
C7_1 N11_1 1.360(7) . ?
C8_1 OB_1 1.351(7) . ?
C8_1 C9_1 1.380(7) . ?
C9_1 C10_1 1.403(7) . ?
C10_1 N11_1 1.346(7) . ?
C10_1 C_1 1.504(8) . ?
C_1 O_1 1.228(7) . ?
C_1 N_2 1.359(8) . ?
OB_1 CG_1 1.450(7) . ?
CG_1 CD_1 1.521(8) . ?
CD_1 CE1_1 1.502(9) . ?
CD_1 CE2_1 1.519(9) . ?
N_2 C2_2 1.416(7) . ?
C2_2 C3_2 1.361(7) . ?
C2_2 C7_2 1.458(7) . ?
C3_2 C4_2 1.390(7) . ?
C4_2 C5_2 1.370(7) . ?
C5_2 C6_2 1.386(7) . ?
C6_2 C7_2 1.429(7) . ?
C6_2 C8_2 1.431(7) . ?
C7_2 N11_2 1.376(7) . ?
C8_2 OB_2 1.336(6) . ?
C8_2 C9_2 1.381(7) . ?
C9_2 C10_2 1.387(7) . ?
C10_2 N11_2 1.325(7) . ?
C10_2 C_2 1.440(8) . ?
C_2 O_2 1.241(7) . ?
C_2 N_3 1.388(8) . ?
N_3 C2_3 1.411(7) . ?
C2_3 C3_3 1.357(8) . ?
C2_3 C7_3 1.441(8) . ?
C3_3 C4_3 1.384(8) . ?
C4_3 C5_3 1.366(8) . ?
C5_3 C6_3 1.410(8) . ?
C6_3 C7_3 1.405(8) . ?
C6_3 C8_3 1.426(8) . ?
C7_3 N11_3 1.374(7) . ?
C8_3 OB_3 1.356(7) . ?
C8_3 C9_3 1.362(8) . ?
C9_3 C10_3 1.423(8) . ?
C10_3 N11_3 1.307(7) . ?
C10_3 C_3 1.457(8) . ?
C_3 O_3 1.237(7) . ?
C_3 N_4 1.333(8) . ?
OB_3 CG_3 1.429(7) . ?
CG_3 CD_3 1.493(8) . ?
CD_3 CE2_3 1.510(9) . ?
CD_3 CE1_3 1.556(9) . ?
N_4 C2_4 1.388(7) . ?
C2_4 C7_4 1.399(8) . ?
C2_4 C3_4 1.385(8) . ?
C3_4 C4_4 1.399(8) . ?
C4_4 C5_4 1.340(8) . ?
C5_4 C6_4 1.416(8) . ?
C6_4 C8_4 1.400(9) . ?
C6_4 C7_4 1.399(8) . ?
C7_4 N11_4 1.405(7) . ?
C8_4 OB_4 1.354(8) . ?
C8_4 C9_4 1.367(8) . ?
C9_4 C10_4 1.401(8) . ?
C10_4 N11_4 1.325(7) . ?
C10_4 C_4 1.483(8) . ?
C_4 O_4 1.234(7) . ?
C_4 NA_15 1.348(8) . ?
OB_4 CG_4 1.384(9) . ?
CG_4 CD_4 1.553(13) . ?
CD_4 CE2_4 1.391(13) . ?
CD_4 CE1_4 1.487(11) . ?
CE1_5 CD_5 1.507(8) . ?
CD_5 CE2_5 1.502(9) . ?
CD_5 CG_5 1.556(8) . ?
CG_5 OB_5 1.474(7) . ?
OB_5 C9_5 1.368(7) . ?
C9_5 C8_5 1.390(8) . ?
C9_5 C10_5 1.392(8) . ?
C10_5 C11_5 1.396(8) . ?
C10_5 C1_5 1.495(8) . ?
C11_5 C7_5 1.397(8) . ?
C1_5 O1_5 1.218(6) . ?
C1_5 N1_5 1.361(7) . ?
N1_5 NB_15 1.386(6) . ?
C8_5 C6_5 1.406(8) . ?
C6_5 C7_5 1.430(8) . ?
C6_5 C2_5 1.470(9) . ?
C2_5 O2_5 1.247(7) . ?
C2_5 N2_5 1.345(8) . ?
N2_5 NA_15 1.408(6) . ?
C7_5 OI_5 1.356(7) . ?
OI_5 CJ_5 1.462(6) . ?
CJ_5 CK_5 1.526(8) . ?
CK_5 CM1_5 1.511(8) . ?
CK_5 CM2_5 1.536(8) . ?
N_6 C_7 1.341(7) . ?
N_6 C2_6 1.409(6) . ?
C2_6 C3_6 1.368(7) . ?
C2_6 C7_6 1.437(7) . ?
C3_6 C4_6 1.426(7) . ?
C4_6 C5_6 1.369(7) . ?
C5_6 C6_6 1.418(7) . ?
C6_6 C8_6 1.409(7) . ?
C6_6 C7_6 1.404(7) . ?
C7_6 N11_6 1.370(6) . ?
C8_6 OB_6 1.342(6) . ?
C8_6 C9_6 1.366(7) . ?
C9_6 C10_6 1.421(7) . ?
C10_6 N11_6 1.324(6) . ?
C10_6 C_6 1.461(8) . ?
C_6 O_6 1.253(6) . ?
C_6 NB_15 1.331(7) . ?
OB_6 CG_6 1.444(6) . ?
CG_6 CD_6 1.533(7) . ?
CD_6 CE2_6 1.545(7) . ?
CD_6 CE1_6 1.540(7) . ?
N_7 C2_7 1.376(6) . ?
N_7 C_8 1.376(7) . ?
C2_7 C3_7 1.378(7) . ?
C2_7 C7_7 1.439(7) . ?
C3_7 C4_7 1.401(7) . ?
C4_7 C5_7 1.369(7) . ?
C5_7 C6_7 1.387(7) . ?
C6_7 C7_7 1.419(7) . ?
C6_7 C8_7 1.423(7) . ?
C7_7 N11_7 1.372(6) . ?
C8_7 OB_7 1.352(6) . ?
C8_7 C9_7 1.385(7) . ?
C9_7 C10_7 1.390(7) . ?
C10_7 N11_7 1.350(6) . ?
C10_7 C_7 1.482(7) . ?
C_7 O_7 1.235(6) . ?
OB_7 CG_7 1.462(6) . ?
CG_7 CD_7 1.542(7) . ?
CD_7 CE1_7 1.512(9) . ?
CD_7 CE2_7 1.544(7) . ?
N_8 C_9 1.353(8) . ?
N_8 C2_8 1.361(7) . ?
C2_8 C3_8 1.381(7) . ?
C2_8 C7_8 1.420(7) . ?
C3_8 C4_8 1.407(7) . ?
C4_8 C5_8 1.369(7) . ?
C5_8 C6_8 1.423(7) . ?
C6_8 C8_8 1.410(8) . ?
C6_8 C7_8 1.418(7) . ?
C7_8 N11_8 1.381(7) . ?
C8_8 OB_8 1.357(6) . ?
C8_8 C9_8 1.395(7) . ?
C9_8 C10_8 1.387(7) . ?
C10_8 N11_8 1.336(7) . ?
C10_8 C_8 1.483(7) . ?
C_8 O_8 1.233(6) . ?
N_9 OA_13 1.219(6) . ?
N_9 OB_13 1.242(6) . ?
N_9 C2_9 1.510(8) . ?
C2_9 C3_9 1.378(8) . ?
C2_9 C7_9 1.412(8) . ?
C3_9 C4_9 1.425(8) . ?
C4_9 C5_9 1.380(8) . ?
C5_9 C6_9 1.387(8) . ?
C6_9 C8_9 1.398(8) . ?
C6_9 C7_9 1.427(8) . ?
C7_9 N11_9 1.355(7) . ?
C8_9 OB_9 1.354(7) . ?
C8_9 C9_9 1.361(8) . ?
C9_9 C10_9 1.394(7) . ?
C10_9 N11_9 1.336(7) . ?
C10_9 C_9 1.489(8) . ?
C_9 O_9 1.237(7) . ?
OB_9 CG_9 1.475(19) . ?
OB_9 CG_9 1.488(10) . ?
CG_9 CD_9 1.500(11) . ?
CD_9 CE2_9 1.510(12) . ?
CD_9 CE1_9 1.560(12) . ?
CG_9 CD_9 1.538(19) . ?
CD_9 CE1_9 1.555(19) . ?
CD_9 CE2_9 1.57(2) . ?
C_17 C1_17 1.424(12) . ?
C1_17 C2_17 1.378(13) . ?
C1_17 C6_17 1.398(13) . ?
C6_17 C5_17 1.416(12) . ?
C5_17 C4_17 1.452(12) . ?
C4_17 C3_17 1.277(11) . ?
C3_17 C2_17 1.516(12) . ?
 
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
OA_11 N_1 OB_11 126.6(9) . . ?
OA_11 N_1 C2_1 119.5(9) . . ?
OB_11 N_1 C2_1 113.8(9) . . ?
C3_1 C2_1 C7_1 121.5(8) . . ?
C3_1 C2_1 N_1 118.2(8) . . ?
C7_1 C2_1 N_1 120.3(8) . . ?
C2_1 C3_1 C4_1 120.2(8) . . ?
C5_1 C4_1 C3_1 120.5(8) . . ?
C4_1 C5_1 C6_1 120.2(7) . . ?
C8_1 C6_1 C5_1 120.2(7) . . ?
C8_1 C6_1 C7_1 120.1(7) . . ?
C5_1 C6_1 C7_1 119.7(7) . . ?
N11_1 C7_1 C2_1 121.7(7) . . ?
N11_1 C7_1 C6_1 120.4(7) . . ?
C2_1 C7_1 C6_1 117.9(7) . . ?
OB_1 C8_1 C9_1 124.0(7) . . ?
OB_1 C8_1 C6_1 118.0(7) . . ?
C9_1 C8_1 C6_1 118.0(7) . . ?
C8_1 C9_1 C10_1 119.7(7) . . ?
N11_1 C10_1 C9_1 122.9(7) . . ?
N11_1 C10_1 C_1 117.3(7) . . ?
C9_1 C10_1 C_1 119.8(7) . . ?
C10_1 N11_1 C7_1 119.0(6) . . ?
O_1 C_1 N_2 126.4(7) . . ?
O_1 C_1 C10_1 121.2(7) . . ?
N_2 C_1 C10_1 111.9(7) . . ?
C8_1 OB_1 CG_1 119.1(6) . . ?
OB_1 CG_1 CD_1 106.8(6) . . ?
CE1_1 CD_1 CE2_1 109.1(8) . . ?
CE1_1 CD_1 CG_1 109.3(7) . . ?
CE2_1 CD_1 CG_1 107.6(7) . . ?
C_1 N_2 C2_2 126.3(6) . . ?
C3_2 C2_2 N_2 125.3(6) . . ?
C3_2 C2_2 C7_2 120.5(7) . . ?
N_2 C2_2 C7_2 114.0(6) . . ?
C2_2 C3_2 C4_2 120.5(7) . . ?
C5_2 C4_2 C3_2 120.9(7) . . ?
C4_2 C5_2 C6_2 121.2(7) . . ?
C5_2 C6_2 C7_2 119.8(6) . . ?
C5_2 C6_2 C8_2 123.8(6) . . ?
C7_2 C6_2 C8_2 116.3(6) . . ?
N11_2 C7_2 C6_2 124.6(6) . . ?
N11_2 C7_2 C2_2 118.4(6) . . ?
C6_2 C7_2 C2_2 117.0(6) . . ?
OB_2 C8_2 C9_2 125.9(6) . . ?
OB_2 C8_2 C6_2 116.5(6) . . ?
C9_2 C8_2 C6_2 117.6(7) . . ?
C8_2 C9_2 C10_2 121.3(7) . . ?
N11_2 C10_2 C9_2 124.1(7) . . ?
N11_2 C10_2 C_2 119.9(7) . . ?
C9_2 C10_2 C_2 116.0(7) . . ?
C10_2 N11_2 C7_2 115.9(6) . . ?
O_2 C_2 N_3 120.5(7) . . ?
O_2 C_2 C10_2 120.7(8) . . ?
N_3 C_2 C10_2 118.0(7) . . ?
C_2 N_3 C2_3 127.3(7) . . ?
C3_3 C2_3 N_3 126.2(7) . . ?
C3_3 C2_3 C7_3 119.4(7) . . ?
N_3 C2_3 C7_3 114.2(7) . . ?
C2_3 C3_3 C4_3 121.0(8) . . ?
C5_3 C4_3 C3_3 122.5(8) . . ?
C4_3 C5_3 C6_3 117.6(8) . . ?
C5_3 C6_3 C7_3 121.5(7) . . ?
C5_3 C6_3 C8_3 120.7(8) . . ?
C7_3 C6_3 C8_3 117.8(7) . . ?
N11_3 C7_3 C6_3 123.1(7) . . ?
N11_3 C7_3 C2_3 119.1(7) . . ?
C6_3 C7_3 C2_3 117.8(7) . . ?
OB_3 C8_3 C9_3 126.7(7) . . ?
OB_3 C8_3 C6_3 116.0(7) . . ?
C9_3 C8_3 C6_3 117.3(8) . . ?
C8_3 C9_3 C10_3 121.8(7) . . ?
N11_3 C10_3 C9_3 121.5(7) . . ?
N11_3 C10_3 C_3 119.8(8) . . ?
C9_3 C10_3 C_3 118.6(7) . . ?
C10_3 N11_3 C7_3 118.4(7) . . ?
O_3 C_3 N_4 123.7(8) . . ?
O_3 C_3 C10_3 121.4(8) . . ?
N_4 C_3 C10_3 114.8(8) . . ?
C8_3 OB_3 CG_3 117.7(6) . . ?
OB_3 CG_3 CD_3 110.0(7) . . ?
CG_3 CD_3 CE2_3 111.0(7) . . ?
CG_3 CD_3 CE1_3 109.6(7) . . ?
CE2_3 CD_3 CE1_3 108.0(8) . . ?
C_3 N_4 C2_4 129.6(7) . . ?
N_4 C2_4 C7_4 118.1(7) . . ?
N_4 C2_4 C3_4 122.5(7) . . ?
C7_4 C2_4 C3_4 119.4(8) . . ?
C2_4 C3_4 C4_4 118.1(8) . . ?
C5_4 C4_4 C3_4 123.8(8) . . ?
C4_4 C5_4 C6_4 118.9(8) . . ?
C8_4 C6_4 C7_4 119.3(8) . . ?
C8_4 C6_4 C5_4 122.3(8) . . ?
C7_4 C6_4 C5_4 118.4(8) . . ?
C2_4 C7_4 N11_4 118.1(7) . . ?
C2_4 C7_4 C6_4 121.3(8) . . ?
N11_4 C7_4 C6_4 120.6(7) . . ?
OB_4 C8_4 C9_4 126.9(8) . . ?
OB_4 C8_4 C6_4 113.5(8) . . ?
C9_4 C8_4 C6_4 119.6(8) . . ?
C8_4 C9_4 C10_4 119.0(8) . . ?
N11_4 C10_4 C9_4 123.6(7) . . ?
N11_4 C10_4 C_4 118.8(8) . . ?
C9_4 C10_4 C_4 117.5(8) . . ?
C10_4 N11_4 C7_4 117.9(7) . . ?
O_4 C_4 NA_15 120.9(8) . . ?
O_4 C_4 C10_4 123.8(8) . . ?
NA_15 C_4 C10_4 115.0(8) . . ?
C8_4 OB_4 CG_4 120.4(8) . . ?
OB_4 CG_4 CD_4 112.7(11) . . ?
CE2_4 CD_4 CE1_4 120.7(14) . . ?
CE2_4 CD_4 CG_4 97.8(10) . . ?
CE1_4 CD_4 CG_4 108.7(12) . . ?
CE2_5 CD_5 CE1_5 109.1(7) . . ?
CE2_5 CD_5 CG_5 106.9(7) . . ?
CE1_5 CD_5 CG_5 108.8(6) . . ?
OB_5 CG_5 CD_5 107.3(6) . . ?
C9_5 OB_5 CG_5 119.1(5) . . ?
C8_5 C9_5 OB_5 123.2(7) . . ?
C8_5 C9_5 C10_5 118.8(7) . . ?
OB_5 C9_5 C10_5 118.0(7) . . ?
C11_5 C10_5 C9_5 119.4(7) . . ?
C11_5 C10_5 C1_5 114.3(7) . . ?
C9_5 C10_5 C1_5 126.3(7) . . ?
C7_5 C11_5 C10_5 122.1(7) . . ?
O1_5 C1_5 N1_5 119.1(7) . . ?
O1_5 C1_5 C10_5 123.6(7) . . ?
N1_5 C1_5 C10_5 117.3(7) . . ?
C1_5 N1_5 NB_15 118.5(6) . . ?
C9_5 C8_5 C6_5 123.5(7) . . ?
C8_5 C6_5 C7_5 116.7(7) . . ?
C8_5 C6_5 C2_5 117.3(7) . . ?
C7_5 C6_5 C2_5 126.0(7) . . ?
O2_5 C2_5 N2_5 121.3(7) . . ?
O2_5 C2_5 C6_5 121.0(8) . . ?
N2_5 C2_5 C6_5 117.6(8) . . ?
C2_5 N2_5 NA_15 118.0(6) . . ?
OI_5 C7_5 C11_5 123.1(7) . . ?
OI_5 C7_5 C6_5 117.5(7) . . ?
C11_5 C7_5 C6_5 119.3(7) . . ?
C7_5 OI_5 CJ_5 118.5(5) . . ?
OI_5 CJ_5 CK_5 108.2(5) . . ?
CM1_5 CK_5 CJ_5 113.4(6) . . ?
CM1_5 CK_5 CM2_5 111.4(6) . . ?
CJ_5 CK_5 CM2_5 107.9(6) . . ?
C_7 N_6 C2_6 129.4(6) . . ?
C3_6 C2_6 N_6 122.5(6) . . ?
C3_6 C2_6 C7_6 120.4(6) . . ?
N_6 C2_6 C7_6 117.1(6) . . ?
C2_6 C3_6 C4_6 120.5(6) . . ?
C5_6 C4_6 C3_6 119.6(6) . . ?
C4_6 C5_6 C6_6 121.0(6) . . ?
C8_6 C6_6 C7_6 118.2(6) . . ?
C8_6 C6_6 C5_6 122.0(6) . . ?
C7_6 C6_6 C5_6 119.7(6) . . ?
N11_6 C7_6 C6_6 124.3(6) . . ?
N11_6 C7_6 C2_6 117.0(6) . . ?
C6_6 C7_6 C2_6 118.7(6) . . ?
OB_6 C8_6 C9_6 126.8(6) . . ?
OB_6 C8_6 C6_6 115.3(6) . . ?
C9_6 C8_6 C6_6 117.6(6) . . ?
C8_6 C9_6 C10_6 120.5(6) . . ?
N11_6 C10_6 C9_6 123.4(6) . . ?
N11_6 C10_6 C_6 116.3(6) . . ?
C9_6 C10_6 C_6 120.2(6) . . ?
C10_6 N11_6 C7_6 116.0(6) . . ?
O_6 C_6 NB_15 120.9(7) . . ?
O_6 C_6 C10_6 122.9(7) . . ?
NB_15 C_6 C10_6 116.1(7) . . ?
C8_6 OB_6 CG_6 119.7(5) . . ?
OB_6 CG_6 CD_6 105.9(5) . . ?
CG_6 CD_6 CE2_6 108.5(6) . . ?
CG_6 CD_6 CE1_6 110.7(6) . . ?
CE2_6 CD_6 CE1_6 110.1(6) . . ?
C2_7 N_7 C_8 126.6(6) . . ?
C3_7 C2_7 N_7 125.3(6) . . ?
C3_7 C2_7 C7_7 116.8(6) . . ?
N_7 C2_7 C7_7 117.9(6) . . ?
C2_7 C3_7 C4_7 122.2(6) . . ?
C5_7 C4_7 C3_7 121.3(6) . . ?
C4_7 C5_7 C6_7 119.0(6) . . ?
C5_7 C6_7 C7_7 120.8(6) . . ?
C5_7 C6_7 C8_7 121.9(6) . . ?
C7_7 C6_7 C8_7 117.3(6) . . ?
N11_7 C7_7 C6_7 122.2(6) . . ?
N11_7 C7_7 C2_7 117.9(6) . . ?
C6_7 C7_7 C2_7 119.8(6) . . ?
OB_7 C8_7 C9_7 123.6(6) . . ?
OB_7 C8_7 C6_7 115.4(6) . . ?
C9_7 C8_7 C6_7 121.0(6) . . ?
C8_7 C9_7 C10_7 116.7(6) . . ?
N11_7 C10_7 C9_7 125.7(6) . . ?
N11_7 C10_7 C_7 117.9(6) . . ?
C9_7 C10_7 C_7 116.2(6) . . ?
C10_7 N11_7 C7_7 117.2(5) . . ?
O_7 C_7 N_6 122.4(6) . . ?
O_7 C_7 C10_7 119.6(7) . . ?
N_6 C_7 C10_7 118.1(7) . . ?
C8_7 OB_7 CG_7 118.6(5) . . ?
OB_7 CG_7 CD_7 105.1(5) . . ?
CE1_7 CD_7 CG_7 108.8(6) . . ?
CE1_7 CD_7 CE2_7 110.4(7) . . ?
CG_7 CD_7 CE2_7 108.2(6) . . ?
C_9 N_8 C2_8 128.0(6) . . ?
N_8 C2_8 C3_8 125.6(7) . . ?
N_8 C2_8 C7_8 115.2(7) . . ?
C3_8 C2_8 C7_8 119.1(7) . . ?
C2_8 C3_8 C4_8 121.3(7) . . ?
C5_8 C4_8 C3_8 121.6(7) . . ?
C4_8 C5_8 C6_8 117.6(7) . . ?
C5_8 C6_8 C8_8 120.4(7) . . ?
C5_8 C6_8 C7_8 121.8(6) . . ?
C8_8 C6_8 C7_8 117.8(6) . . ?
N11_8 C7_8 C2_8 119.3(6) . . ?
N11_8 C7_8 C6_8 122.4(6) . . ?
C2_8 C7_8 C6_8 118.3(6) . . ?
OB_8 C8_8 C9_8 122.7(6) . . ?
OB_8 C8_8 C6_8 118.6(6) . . ?
C9_8 C8_8 C6_8 118.7(7) . . ?
C10_8 C9_8 C8_8 120.0(7) . . ?
N11_8 C10_8 C9_8 123.1(6) . . ?
N11_8 C10_8 C_8 120.7(6) . . ?
C9_8 C10_8 C_8 116.2(6) . . ?
C10_8 N11_8 C7_8 117.9(6) . . ?
O_8 C_8 N_7 124.7(6) . . ?
O_8 C_8 C10_8 120.8(7) . . ?
N_7 C_8 C10_8 114.4(6) . . ?
OA_13 N_9 OB_13 125.1(7) . . ?
OA_13 N_9 C2_9 118.3(7) . . ?
OB_13 N_9 C2_9 116.6(7) . . ?
C3_9 C2_9 C7_9 125.6(7) . . ?
C3_9 C2_9 N_9 111.9(7) . . ?
C7_9 C2_9 N_9 122.3(7) . . ?
C2_9 C3_9 C4_9 115.5(7) . . ?
C5_9 C4_9 C3_9 119.7(8) . . ?
C4_9 C5_9 C6_9 124.9(8) . . ?
C8_9 C6_9 C5_9 123.4(8) . . ?
C8_9 C6_9 C7_9 120.2(8) . . ?
C5_9 C6_9 C7_9 116.4(8) . . ?
N11_9 C7_9 C2_9 122.1(7) . . ?
N11_9 C7_9 C6_9 120.1(7) . . ?
C2_9 C7_9 C6_9 117.8(7) . . ?
OB_9 C8_9 C9_9 124.6(7) . . ?
OB_9 C8_9 C6_9 116.5(8) . . ?
C9_9 C8_9 C6_9 118.8(8) . . ?
C8_9 C9_9 C10_9 117.9(8) . . ?
N11_9 C10_9 C9_9 125.4(7) . . ?
N11_9 C10_9 C_9 117.2(7) . . ?
C9_9 C10_9 C_9 117.4(7) . . ?
C10_9 N11_9 C7_9 117.6(6) . . ?
O_9 C_9 N_8 124.6(8) . . ?
O_9 C_9 C10_9 120.4(8) . . ?
N_8 C_9 C10_9 115.0(7) . . ?
C8_9 OB_9 CG_9 107.3(12) . . ?
C8_9 OB_9 CG_9 116.5(7) . . ?
CD_9 CG_9 OB_9 111.3(9) . . ?
CG_9 CD_9 CE2_9 107.8(11) . . ?
CG_9 CD_9 CE1_9 105.1(9) . . ?
CE2_9 CD_9 CE1_9 101.3(9) . . ?
OB_9 CG_9 CD_9 102.7(18) . . ?
CG_9 CD_9 CE1_9 100(2) . . ?
CG_9 CD_9 CE2_9 103(2) . . ?
CE1_9 CD_9 CE2_9 106(2) . . ?
C_4 NA_15 N2_5 118.8(6) . . ?
C_6 NB_15 N1_5 121.5(6) . . ?
C2_17 C1_17 C6_17 124.9(14) . . ?
C2_17 C1_17 C_17 114.5(14) . . ?
C6_17 C1_17 C_17 120.5(15) . . ?
C5_17 C6_17 C1_17 111.3(13) . . ?
C6_17 C5_17 C4_17 123.6(12) . . ?
C3_17 C4_17 C5_17 126.0(14) . . ?
C4_17 C3_17 C2_17 111.9(13) . . ?
C1_17 C2_17 C3_17 122.2(12) . . ?
 
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
OA_11 N_1 C2_1 C3_1 154.3(8) . . . . ?
OB_11 N_1 C2_1 C3_1 -25.8(11) . . . . ?
OA_11 N_1 C2_1 C7_1 -22.9(11) . . . . ?
OB_11 N_1 C2_1 C7_1 156.9(7) . . . . ?
C7_1 C2_1 C3_1 C4_1 0.4(10) . . . . ?
N_1 C2_1 C3_1 C4_1 -176.8(7) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.0(11) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.9(11) . . . . ?
C4_1 C5_1 C6_1 C8_1 177.3(6) . . . . ?
C4_1 C5_1 C6_1 C7_1 -2.1(9) . . . . ?
C3_1 C2_1 C7_1 N11_1 -178.7(7) . . . . ?
N_1 C2_1 C7_1 N11_1 -1.6(10) . . . . ?
C3_1 C2_1 C7_1 C6_1 -0.6(9) . . . . ?
N_1 C2_1 C7_1 C6_1 176.5(6) . . . . ?
C8_1 C6_1 C7_1 N11_1 0.1(8) . . . . ?
C5_1 C6_1 C7_1 N11_1 179.6(6) . . . . ?
C8_1 C6_1 C7_1 C2_1 -177.9(6) . . . . ?
C5_1 C6_1 C7_1 C2_1 1.5(8) . . . . ?
C5_1 C6_1 C8_1 OB_1 3.6(9) . . . . ?
C7_1 C6_1 C8_1 OB_1 -177.0(5) . . . . ?
C5_1 C6_1 C8_1 C9_1 -177.7(6) . . . . ?
C7_1 C6_1 C8_1 C9_1 1.7(8) . . . . ?
OB_1 C8_1 C9_1 C10_1 176.4(6) . . . . ?
C6_1 C8_1 C9_1 C10_1 -2.3(8) . . . . ?
C8_1 C9_1 C10_1 N11_1 1.1(9) . . . . ?
C8_1 C9_1 C10_1 C_1 178.4(6) . . . . ?
C9_1 C10_1 N11_1 C7_1 0.8(9) . . . . ?
C_1 C10_1 N11_1 C7_1 -176.5(6) . . . . ?
C2_1 C7_1 N11_1 C10_1 176.6(6) . . . . ?
C6_1 C7_1 N11_1 C10_1 -1.4(8) . . . . ?
N11_1 C10_1 C_1 O_1 177.9(7) . . . . ?
C9_1 C10_1 C_1 O_1 0.5(10) . . . . ?
N11_1 C10_1 C_1 N_2 -9.6(9) . . . . ?
C9_1 C10_1 C_1 N_2 173.0(6) . . . . ?
C9_1 C8_1 OB_1 CG_1 -1.5(9) . . . . ?
C6_1 C8_1 OB_1 CG_1 177.1(6) . . . . ?
C8_1 OB_1 CG_1 CD_1 -169.6(6) . . . . ?
OB_1 CG_1 CD_1 CE1_1 66.5(9) . . . . ?
OB_1 CG_1 CD_1 CE2_1 -175.1(7) . . . . ?
O_1 C_1 N_2 C2_2 -14.8(12) . . . . ?
C10_1 C_1 N_2 C2_2 173.1(6) . . . . ?
C_1 N_2 C2_2 C3_2 0.8(10) . . . . ?
C_1 N_2 C2_2 C7_2 -175.1(6) . . . . ?
N_2 C2_2 C3_2 C4_2 -174.4(6) . . . . ?
C7_2 C2_2 C3_2 C4_2 1.2(9) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.1(10) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.0(10) . . . . ?
C4_2 C5_2 C6_2 C7_2 -1.5(8) . . . . ?
C4_2 C5_2 C6_2 C8_2 177.3(6) . . . . ?
C5_2 C6_2 C7_2 N11_2 -177.1(6) . . . . ?
C8_2 C6_2 C7_2 N11_2 4.1(8) . . . . ?
C5_2 C6_2 C7_2 C2_2 3.6(7) . . . . ?
C8_2 C6_2 C7_2 C2_2 -175.3(5) . . . . ?
C3_2 C2_2 C7_2 N11_2 177.1(6) . . . . ?
N_2 C2_2 C7_2 N11_2 -6.8(8) . . . . ?
C3_2 C2_2 C7_2 C6_2 -3.5(8) . . . . ?
N_2 C2_2 C7_2 C6_2 172.6(5) . . . . ?
C5_2 C6_2 C8_2 OB_2 -1.2(8) . . . . ?
C7_2 C6_2 C8_2 OB_2 177.6(5) . . . . ?
C5_2 C6_2 C8_2 C9_2 178.8(6) . . . . ?
C7_2 C6_2 C8_2 C9_2 -2.4(7) . . . . ?
OB_2 C8_2 C9_2 C10_2 178.6(6) . . . . ?
C6_2 C8_2 C9_2 C10_2 -1.4(8) . . . . ?
C8_2 C9_2 C10_2 N11_2 4.3(9) . . . . ?
C8_2 C9_2 C10_2 C_2 -176.5(6) . . . . ?
C9_2 C10_2 N11_2 C7_2 -2.7(9) . . . . ?
C_2 C10_2 N11_2 C7_2 178.1(6) . . . . ?
C6_2 C7_2 N11_2 C10_2 -1.6(8) . . . . ?
C2_2 C7_2 N11_2 C10_2 177.8(5) . . . . ?
N11_2 C10_2 C_2 O_2 172.7(7) . . . . ?
C9_2 C10_2 C_2 O_2 -6.6(11) . . . . ?
N11_2 C10_2 C_2 N_3 -17.3(10) . . . . ?
C9_2 C10_2 C_2 N_3 163.4(7) . . . . ?
O_2 C_2 N_3 C2_3 3.6(13) . . . . ?
C10_2 C_2 N_3 C2_3 -166.4(7) . . . . ?
C_2 N_3 C2_3 C3_3 -7.4(13) . . . . ?
C_2 N_3 C2_3 C7_3 177.2(7) . . . . ?
N_3 C2_3 C3_3 C4_3 -174.9(8) . . . . ?
C7_3 C2_3 C3_3 C4_3 0.2(11) . . . . ?
C2_3 C3_3 C4_3 C5_3 1.0(13) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.0(12) . . . . ?
C4_3 C5_3 C6_3 C7_3 -4.3(11) . . . . ?
C4_3 C5_3 C6_3 C8_3 175.7(8) . . . . ?
C5_3 C6_3 C7_3 N11_3 -176.1(7) . . . . ?
C8_3 C6_3 C7_3 N11_3 3.9(9) . . . . ?
C5_3 C6_3 C7_3 C2_3 5.4(9) . . . . ?
C8_3 C6_3 C7_3 C2_3 -174.6(7) . . . . ?
C3_3 C2_3 C7_3 N11_3 178.1(7) . . . . ?
N_3 C2_3 C7_3 N11_3 -6.2(9) . . . . ?
C3_3 C2_3 C7_3 C6_3 -3.3(9) . . . . ?
N_3 C2_3 C7_3 C6_3 172.4(6) . . . . ?
C5_3 C6_3 C8_3 OB_3 -0.6(10) . . . . ?
C7_3 C6_3 C8_3 OB_3 179.4(6) . . . . ?
C5_3 C6_3 C8_3 C9_3 178.0(7) . . . . ?
C7_3 C6_3 C8_3 C9_3 -2.0(9) . . . . ?
OB_3 C8_3 C9_3 C10_3 177.2(7) . . . . ?
C6_3 C8_3 C9_3 C10_3 -1.2(10) . . . . ?
C8_3 C9_3 C10_3 N11_3 2.9(10) . . . . ?
C8_3 C9_3 C10_3 C_3 -173.6(7) . . . . ?
C9_3 C10_3 N11_3 C7_3 -1.1(10) . . . . ?
C_3 C10_3 N11_3 C7_3 175.3(6) . . . . ?
C6_3 C7_3 N11_3 C10_3 -2.3(9) . . . . ?
C2_3 C7_3 N11_3 C10_3 176.1(6) . . . . ?
N11_3 C10_3 C_3 O_3 160.1(7) . . . . ?
C9_3 C10_3 C_3 O_3 -23.3(11) . . . . ?
N11_3 C10_3 C_3 N_4 -16.9(10) . . . . ?
C9_3 C10_3 C_3 N_4 159.6(6) . . . . ?
C9_3 C8_3 OB_3 CG_3 1.7(11) . . . . ?
C6_3 C8_3 OB_3 CG_3 -179.8(6) . . . . ?
C8_3 OB_3 CG_3 CD_3 -175.5(7) . . . . ?
OB_3 CG_3 CD_3 CE2_3 177.7(7) . . . . ?
OB_3 CG_3 CD_3 CE1_3 58.5(10) . . . . ?
O_3 C_3 N_4 C2_4 1.7(13) . . . . ?
C10_3 C_3 N_4 C2_4 178.7(6) . . . . ?
C_3 N_4 C2_4 C7_4 175.5(7) . . . . ?
C_3 N_4 C2_4 C3_4 -6.6(11) . . . . ?
N_4 C2_4 C3_4 C4_4 -179.2(6) . . . . ?
C7_4 C2_4 C3_4 C4_4 -1.3(9) . . . . ?
C2_4 C3_4 C4_4 C5_4 2.6(11) . . . . ?
C3_4 C4_4 C5_4 C6_4 -2.1(11) . . . . ?
C4_4 C5_4 C6_4 C8_4 -178.3(7) . . . . ?
C4_4 C5_4 C6_4 C7_4 0.4(10) . . . . ?
N_4 C2_4 C7_4 N11_4 -5.1(8) . . . . ?
C3_4 C2_4 C7_4 N11_4 176.9(6) . . . . ?
N_4 C2_4 C7_4 C6_4 177.6(6) . . . . ?
C3_4 C2_4 C7_4 C6_4 -0.4(9) . . . . ?
C8_4 C6_4 C7_4 C2_4 179.6(6) . . . . ?
C5_4 C6_4 C7_4 C2_4 0.8(8) . . . . ?
C8_4 C6_4 C7_4 N11_4 2.4(8) . . . . ?
C5_4 C6_4 C7_4 N11_4 -176.3(6) . . . . ?
C7_4 C6_4 C8_4 OB_4 -180.0(7) . . . . ?
C5_4 C6_4 C8_4 OB_4 -1.3(10) . . . . ?
C7_4 C6_4 C8_4 C9_4 -1.1(10) . . . . ?
C5_4 C6_4 C8_4 C9_4 177.6(7) . . . . ?
OB_4 C8_4 C9_4 C10_4 178.2(8) . . . . ?
C6_4 C8_4 C9_4 C10_4 -0.5(10) . . . . ?
C8_4 C9_4 C10_4 N11_4 0.8(10) . . . . ?
C8_4 C9_4 C10_4 C_4 178.6(7) . . . . ?
C9_4 C10_4 N11_4 C7_4 0.4(9) . . . . ?
C_4 C10_4 N11_4 C7_4 -177.3(6) . . . . ?
C2_4 C7_4 N11_4 C10_4 -179.3(6) . . . . ?
C6_4 C7_4 N11_4 C10_4 -2.0(8) . . . . ?
N11_4 C10_4 C_4 O_4 174.7(7) . . . . ?
C9_4 C10_4 C_4 O_4 -3.2(11) . . . . ?
N11_4 C10_4 C_4 NA_15 -11.1(10) . . . . ?
C9_4 C10_4 C_4 NA_15 171.1(6) . . . . ?
C9_4 C8_4 OB_4 CG_4 -11.0(15) . . . . ?
C6_4 C8_4 OB_4 CG_4 167.8(10) . . . . ?
C8_4 OB_4 CG_4 CD_4 122.6(11) . . . . ?
OB_4 CG_4 CD_4 CE2_4 -59.3(15) . . . . ?
OB_4 CG_4 CD_4 CE1_4 174.5(10) . . . . ?
CE2_5 CD_5 CG_5 OB_5 63.6(8) . . . . ?
CE1_5 CD_5 CG_5 OB_5 -178.7(6) . . . . ?
CD_5 CG_5 OB_5 C9_5 -176.7(6) . . . . ?
CG_5 OB_5 C9_5 C8_5 -6.7(10) . . . . ?
CG_5 OB_5 C9_5 C10_5 175.4(6) . . . . ?
C8_5 C9_5 C10_5 C11_5 2.9(10) . . . . ?
OB_5 C9_5 C10_5 C11_5 -179.1(6) . . . . ?
C8_5 C9_5 C10_5 C1_5 -174.2(6) . . . . ?
OB_5 C9_5 C10_5 C1_5 3.9(11) . . . . ?
C9_5 C10_5 C11_5 C7_5 -2.1(10) . . . . ?
C1_5 C10_5 C11_5 C7_5 175.4(6) . . . . ?
C11_5 C10_5 C1_5 O1_5 3.1(10) . . . . ?
C9_5 C10_5 C1_5 O1_5 -179.7(7) . . . . ?
C11_5 C10_5 C1_5 N1_5 -173.1(6) . . . . ?
C9_5 C10_5 C1_5 N1_5 4.1(10) . . . . ?
O1_5 C1_5 N1_5 NB_15 0.2(9) . . . . ?
C10_5 C1_5 N1_5 NB_15 176.6(5) . . . . ?
OB_5 C9_5 C8_5 C6_5 -177.7(6) . . . . ?
C10_5 C9_5 C8_5 C6_5 0.3(11) . . . . ?
C9_5 C8_5 C6_5 C7_5 -4.1(11) . . . . ?
C9_5 C8_5 C6_5 C2_5 176.8(6) . . . . ?
C8_5 C6_5 C2_5 O2_5 1.6(11) . . . . ?
C7_5 C6_5 C2_5 O2_5 -177.4(7) . . . . ?
C8_5 C6_5 C2_5 N2_5 -174.8(6) . . . . ?
C7_5 C6_5 C2_5 N2_5 6.2(11) . . . . ?
O2_5 C2_5 N2_5 NA_15 -5.4(10) . . . . ?
C6_5 C2_5 N2_5 NA_15 171.0(5) . . . . ?
C10_5 C11_5 C7_5 OI_5 -178.2(6) . . . . ?
C10_5 C11_5 C7_5 C6_5 -1.9(10) . . . . ?
C8_5 C6_5 C7_5 OI_5 -178.7(6) . . . . ?
C2_5 C6_5 C7_5 OI_5 0.3(10) . . . . ?
C8_5 C6_5 C7_5 C11_5 4.8(10) . . . . ?
C2_5 C6_5 C7_5 C11_5 -176.2(6) . . . . ?
C11_5 C7_5 OI_5 CJ_5 -9.4(9) . . . . ?
C6_5 C7_5 OI_5 CJ_5 174.2(6) . . . . ?
C7_5 OI_5 CJ_5 CK_5 -178.3(5) . . . . ?
OI_5 CJ_5 CK_5 CM1_5 57.4(7) . . . . ?
OI_5 CJ_5 CK_5 CM2_5 -178.7(5) . . . . ?
C_7 N_6 C2_6 C3_6 -8.2(10) . . . . ?
C_7 N_6 C2_6 C7_6 171.8(6) . . . . ?
N_6 C2_6 C3_6 C4_6 -178.4(5) . . . . ?
C7_6 C2_6 C3_6 C4_6 1.6(8) . . . . ?
C2_6 C3_6 C4_6 C5_6 -0.6(9) . . . . ?
C3_6 C4_6 C5_6 C6_6 -0.2(9) . . . . ?
C4_6 C5_6 C6_6 C8_6 -175.3(6) . . . . ?
C4_6 C5_6 C6_6 C7_6 -0.1(8) . . . . ?
C8_6 C6_6 C7_6 N11_6 -2.9(8) . . . . ?
C5_6 C6_6 C7_6 N11_6 -178.3(6) . . . . ?
C8_6 C6_6 C7_6 C2_6 176.5(5) . . . . ?
C5_6 C6_6 C7_6 C2_6 1.1(7) . . . . ?
C3_6 C2_6 C7_6 N11_6 177.6(6) . . . . ?
N_6 C2_6 C7_6 N11_6 -2.4(7) . . . . ?
C3_6 C2_6 C7_6 C6_6 -1.8(8) . . . . ?
N_6 C2_6 C7_6 C6_6 178.2(5) . . . . ?
C7_6 C6_6 C8_6 OB_6 177.4(5) . . . . ?
C5_6 C6_6 C8_6 OB_6 -7.3(8) . . . . ?
C7_6 C6_6 C8_6 C9_6 3.2(8) . . . . ?
C5_6 C6_6 C8_6 C9_6 178.6(6) . . . . ?
OB_6 C8_6 C9_6 C10_6 -175.8(5) . . . . ?
C6_6 C8_6 C9_6 C10_6 -2.3(8) . . . . ?
C8_6 C9_6 C10_6 N11_6 0.9(8) . . . . ?
C8_6 C9_6 C10_6 C_6 178.4(6) . . . . ?
C9_6 C10_6 N11_6 C7_6 -0.3(8) . . . . ?
C_6 C10_6 N11_6 C7_6 -177.9(5) . . . . ?
C6_6 C7_6 N11_6 C10_6 1.3(8) . . . . ?
C2_6 C7_6 N11_6 C10_6 -178.0(5) . . . . ?
N11_6 C10_6 C_6 O_6 173.6(6) . . . . ?
C9_6 C10_6 C_6 O_6 -4.1(10) . . . . ?
N11_6 C10_6 C_6 NB_15 -10.2(9) . . . . ?
C9_6 C10_6 C_6 NB_15 172.1(5) . . . . ?
C9_6 C8_6 OB_6 CG_6 -9.7(9) . . . . ?
C6_6 C8_6 OB_6 CG_6 176.8(5) . . . . ?
C8_6 OB_6 CG_6 CD_6 176.2(5) . . . . ?
OB_6 CG_6 CD_6 CE2_6 -170.2(5) . . . . ?
OB_6 CG_6 CD_6 CE1_6 68.9(7) . . . . ?
C_8 N_7 C2_7 C3_7 -9.0(10) . . . . ?
C_8 N_7 C2_7 C7_7 169.2(6) . . . . ?
N_7 C2_7 C3_7 C4_7 -178.2(6) . . . . ?
C7_7 C2_7 C3_7 C4_7 3.7(8) . . . . ?
C2_7 C3_7 C4_7 C5_7 -1.2(9) . . . . ?
C3_7 C4_7 C5_7 C6_7 -2.0(9) . . . . ?
C4_7 C5_7 C6_7 C7_7 2.4(8) . . . . ?
C4_7 C5_7 C6_7 C8_7 -177.9(6) . . . . ?
C5_7 C6_7 C7_7 N11_7 177.3(5) . . . . ?
C8_7 C6_7 C7_7 N11_7 -2.5(7) . . . . ?
C5_7 C6_7 C7_7 C2_7 0.2(7) . . . . ?
C8_7 C6_7 C7_7 C2_7 -179.6(5) . . . . ?
C3_7 C2_7 C7_7 N11_7 179.7(5) . . . . ?
N_7 C2_7 C7_7 N11_7 1.3(8) . . . . ?
C3_7 C2_7 C7_7 C6_7 -3.2(7) . . . . ?
N_7 C2_7 C7_7 C6_7 178.5(5) . . . . ?
C5_7 C6_7 C8_7 OB_7 1.9(8) . . . . ?
C7_7 C6_7 C8_7 OB_7 -178.3(5) . . . . ?
C5_7 C6_7 C8_7 C9_7 -177.4(5) . . . . ?
C7_7 C6_7 C8_7 C9_7 2.4(8) . . . . ?
OB_7 C8_7 C9_7 C10_7 -179.9(6) . . . . ?
C6_7 C8_7 C9_7 C10_7 -0.8(8) . . . . ?
C8_7 C9_7 C10_7 N11_7 -1.0(9) . . . . ?
C8_7 C9_7 C10_7 C_7 173.5(5) . . . . ?
C9_7 C10_7 N11_7 C7_7 1.0(8) . . . . ?
C_7 C10_7 N11_7 C7_7 -173.5(5) . . . . ?
C6_7 C7_7 N11_7 C10_7 0.9(8) . . . . ?
C2_7 C7_7 N11_7 C10_7 178.0(5) . . . . ?
C2_6 N_6 C_7 O_7 1.9(11) . . . . ?
C2_6 N_6 C_7 C10_7 -178.0(5) . . . . ?
N11_7 C10_7 C_7 O_7 154.0(6) . . . . ?
C9_7 C10_7 C_7 O_7 -21.0(9) . . . . ?
N11_7 C10_7 C_7 N_6 -26.1(9) . . . . ?
C9_7 C10_7 C_7 N_6 158.9(6) . . . . ?
C9_7 C8_7 OB_7 CG_7 1.4(9) . . . . ?
C6_7 C8_7 OB_7 CG_7 -177.8(5) . . . . ?
C8_7 OB_7 CG_7 CD_7 177.6(6) . . . . ?
OB_7 CG_7 CD_7 CE1_7 72.9(7) . . . . ?
OB_7 CG_7 CD_7 CE2_7 -167.1(6) . . . . ?
C_9 N_8 C2_8 C3_8 -2.1(11) . . . . ?
C_9 N_8 C2_8 C7_8 -179.1(6) . . . . ?
N_8 C2_8 C3_8 C4_8 -172.1(6) . . . . ?
C7_8 C2_8 C3_8 C4_8 4.7(9) . . . . ?
C2_8 C3_8 C4_8 C5_8 -1.8(9) . . . . ?
C3_8 C4_8 C5_8 C6_8 0.2(9) . . . . ?
C4_8 C5_8 C6_8 C8_8 -179.9(6) . . . . ?
C4_8 C5_8 C6_8 C7_8 -1.8(8) . . . . ?
N_8 C2_8 C7_8 N11_8 -9.2(8) . . . . ?
C3_8 C2_8 C7_8 N11_8 173.6(5) . . . . ?
N_8 C2_8 C7_8 C6_8 171.1(5) . . . . ?
C3_8 C2_8 C7_8 C6_8 -6.0(8) . . . . ?
C5_8 C6_8 C7_8 N11_8 -175.0(5) . . . . ?
C8_8 C6_8 C7_8 N11_8 3.2(8) . . . . ?
C5_8 C6_8 C7_8 C2_8 4.7(8) . . . . ?
C8_8 C6_8 C7_8 C2_8 -177.1(6) . . . . ?
C5_8 C6_8 C8_8 OB_8 -3.2(9) . . . . ?
C7_8 C6_8 C8_8 OB_8 178.5(6) . . . . ?
C5_8 C6_8 C8_8 C9_8 176.6(6) . . . . ?
C7_8 C6_8 C8_8 C9_8 -1.6(8) . . . . ?
OB_8 C8_8 C9_8 C10_8 178.2(6) . . . . ?
C6_8 C8_8 C9_8 C10_8 -1.7(9) . . . . ?
C8_8 C9_8 C10_8 N11_8 3.7(9) . . . . ?
C8_8 C9_8 C10_8 C_8 -177.9(6) . . . . ?
C9_8 C10_8 N11_8 C7_8 -2.1(9) . . . . ?
C_8 C10_8 N11_8 C7_8 179.6(5) . . . . ?
C2_8 C7_8 N11_8 C10_8 179.0(5) . . . . ?
C6_8 C7_8 N11_8 C10_8 -1.4(8) . . . . ?
C2_7 N_7 C_8 O_8 2.9(11) . . . . ?
C2_7 N_7 C_8 C10_8 -173.0(5) . . . . ?
N11_8 C10_8 C_8 O_8 169.4(6) . . . . ?
C9_8 C10_8 C_8 O_8 -9.0(9) . . . . ?
N11_8 C10_8 C_8 N_7 -14.6(8) . . . . ?
C9_8 C10_8 C_8 N_7 167.0(5) . . . . ?
OA_13 N_9 C2_9 C3_9 -32.2(9) . . . . ?
OB_13 N_9 C2_9 C3_9 147.0(6) . . . . ?
OA_13 N_9 C2_9 C7_9 150.9(6) . . . . ?
OB_13 N_9 C2_9 C7_9 -29.9(9) . . . . ?
C7_9 C2_9 C3_9 C4_9 -1.6(9) . . . . ?
N_9 C2_9 C3_9 C4_9 -178.3(6) . . . . ?
C2_9 C3_9 C4_9 C5_9 1.0(9) . . . . ?
C3_9 C4_9 C5_9 C6_9 0.4(10) . . . . ?
C4_9 C5_9 C6_9 C8_9 179.6(6) . . . . ?
C4_9 C5_9 C6_9 C7_9 -1.2(9) . . . . ?
C3_9 C2_9 C7_9 N11_9 -177.7(6) . . . . ?
N_9 C2_9 C7_9 N11_9 -1.3(9) . . . . ?
C3_9 C2_9 C7_9 C6_9 0.9(9) . . . . ?
N_9 C2_9 C7_9 C6_9 177.3(6) . . . . ?
C8_9 C6_9 C7_9 N11_9 -1.6(8) . . . . ?
C5_9 C6_9 C7_9 N11_9 179.1(6) . . . . ?
C8_9 C6_9 C7_9 C2_9 179.8(6) . . . . ?
C5_9 C6_9 C7_9 C2_9 0.5(8) . . . . ?
C5_9 C6_9 C8_9 OB_9 3.8(9) . . . . ?
C7_9 C6_9 C8_9 OB_9 -175.5(6) . . . . ?
C5_9 C6_9 C8_9 C9_9 -178.6(6) . . . . ?
C7_9 C6_9 C8_9 C9_9 2.2(9) . . . . ?
OB_9 C8_9 C9_9 C10_9 176.5(6) . . . . ?
C6_9 C8_9 C9_9 C10_9 -0.9(9) . . . . ?
C8_9 C9_9 C10_9 N11_9 -1.1(10) . . . . ?
C8_9 C9_9 C10_9 C_9 178.0(6) . . . . ?
C9_9 C10_9 N11_9 C7_9 1.7(9) . . . . ?
C_9 C10_9 N11_9 C7_9 -177.3(6) . . . . ?
C2_9 C7_9 N11_9 C10_9 178.2(5) . . . . ?
C6_9 C7_9 N11_9 C10_9 -0.3(8) . . . . ?
C2_8 N_8 C_9 O_9 -7.8(12) . . . . ?
C2_8 N_8 C_9 C10_9 172.2(6) . . . . ?
N11_9 C10_9 C_9 O_9 177.5(6) . . . . ?
C9_9 C10_9 C_9 O_9 -1.6(10) . . . . ?
N11_9 C10_9 C_9 N_8 -2.5(9) . . . . ?
C9_9 C10_9 C_9 N_8 178.3(6) . . . . ?
C9_9 C8_9 OB_9 CG_9 -6(2) . . . . ?
C6_9 C8_9 OB_9 CG_9 172(2) . . . . ?
C9_9 C8_9 OB_9 CG_9 -2.5(12) . . . . ?
C6_9 C8_9 OB_9 CG_9 175.0(9) . . . . ?
C8_9 OB_9 CG_9 CD_9 -173.5(10) . . . . ?
CG_9 OB_9 CG_9 CD_9 -155(18) . . . . ?
OB_9 CG_9 CD_9 CE2_9 -76.1(15) . . . . ?
OB_9 CG_9 CD_9 CE1_9 176.5(11) . . . . ?
C8_9 OB_9 CG_9 CD_9 178(2) . . . . ?
CG_9 OB_9 CG_9 CD_9 16(15) . . . . ?
OB_9 CG_9 CD_9 CE1_9 -36(3) . . . . ?
OB_9 CG_9 CD_9 CE2_9 74(3) . . . . ?
O_4 C_4 NA_15 N2_5 -9.8(11) . . . . ?
C10_4 C_4 NA_15 N2_5 175.8(5) . . . . ?
C2_5 N2_5 NA_15 C_4 -178.4(6) . . . . ?
O_6 C_6 NB_15 N1_5 -9.5(10) . . . . ?
C10_6 C_6 NB_15 N1_5 174.2(5) . . . . ?
C1_5 N1_5 NB_15 C_6 -179.7(6) . . . . ?
C2_17 C1_17 C6_17 C5_17 1.5(11) . . . . ?
C_17 C1_17 C6_17 C5_17 -176.6(8) . . . . ?
C1_17 C6_17 C5_17 C4_17 -2.0(11) . . . . ?
C6_17 C5_17 C4_17 C3_17 -0.2(14) . . . . ?
C5_17 C4_17 C3_17 C2_17 2.7(12) . . . . ?
C6_17 C1_17 C2_17 C3_17 1.1(13) . . . . ?
C_17 C1_17 C2_17 C3_17 179.3(8) . . . . ?
C4_17 C3_17 C2_17 C1_17 -3.2(11) . . . . ?
 
_refine_diff_density_max    0.392
_refine_diff_density_min   -0.276
_refine_diff_density_rms    0.066

_shelxl_version_number 2013-4



