 
data_fructose
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C411 H417 N81 O80' 
_chemical_formula_weight          7771.28

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0047   0.0022
 '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'   0.0089   0.0045
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0150   0.0081
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1798   0.2039
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            1
_space_group_name_H-M_alt         'P 1'
_space_group_name_Hall            'P 1'
 
_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'
 
_cell_length_a                    17.018(3)
_cell_length_b                    19.782(4)
_cell_length_c                    33.512(7)
_cell_angle_alpha                 81.76(3)
_cell_angle_beta                  88.25(3)
_cell_angle_gamma                 82.41(3)
_cell_volume                      11067(4)
_cell_formula_units_Z             1
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     2439 
_cell_measurement_theta_min       1.181
_cell_measurement_theta_max       22.170
 
_exptl_crystal_description        'needle'
_exptl_crystal_colour             'yellow'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.166          
_exptl_crystal_F_000              4267
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.1 
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.01
_exptl_absorpt_coefficient_mu     0.107
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.800
_diffrn_radiation_type            'synchrotron'
_diffrn_source                    'FIP BM30A beamline'  
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        'phi scan' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             62554
_diffrn_reflns_av_unetI/netI      0.2455
_diffrn_reflns_av_R_equivalents   0.2310
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -29
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_theta_min          1.181
_diffrn_reflns_theta_max          22.170
_diffrn_reflns_theta_full         28.685
_diffrn_measured_fraction_theta_max   0.937
_diffrn_measured_fraction_theta_full  0.454
_diffrn_reflns_Laue_measured_fraction_max    0.937
_diffrn_reflns_Laue_measured_fraction_full   0.454
_diffrn_reflns_point_group_measured_fraction_max   0.925
_diffrn_reflns_point_group_measured_fraction_full  0.449
_reflns_number_total              35952
_reflns_number_gt                 14073
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.974
_reflns_Friedel_fraction_max      0.913
_reflns_Friedel_fraction_full     0.443
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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        'X-NEMO ESRF FIP BM30A'
_computing_cell_refinement        'XDS Package (Kabsch, 2010)'
_computing_data_reduction         'XDS Package (Kabsch, 2010)'
_computing_structure_solution     'Superflip (Palatinus, 2007)'
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0025(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
;
 Flack x determined using 4678 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack    1.2(10)
_chemical_absolute_configuration  unk
_refine_ls_number_reflns          35952
_refine_ls_number_parameters      4626
_refine_ls_number_restraints      9954
_refine_ls_R_factor_all           0.2522
_refine_ls_R_factor_gt            0.1217
_refine_ls_wR_factor_ref          0.4099
_refine_ls_wR_factor_gt           0.2979
_refine_ls_goodness_of_fit_ref    1.135
_refine_ls_restrained_S_all       9.066
_refine_ls_shift/su_max           0.035
_refine_ls_shift/su_mean          0.017
 
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
O1 O 0.5800(19) -0.2892(18) 0.5457(10) 0.089(11) Uani 1 1 d . U . . .
O2 O 0.6604(17) -0.2353(16) 0.5126(9) 0.064(8) Uani 1 1 d . U . . .
N2 N -0.461(2) 0.583(2) 0.0928(11) 0.073(9) Uani 1 1 d . U . . .
H2 H -0.5027 0.5952 0.1063 0.087 Uiso 1 1 calc R U . . .
O3 O 0.3519(16) -0.0332(17) 0.5982(9) 0.072(8) Uani 1 1 d . U . . .
O4 O 0.4248(17) -0.2525(15) 0.6964(9) 0.059(8) Uani 1 1 d . U . . .
N4 N -0.5579(19) 0.660(2) 0.2058(11) 0.062(8) Uani 1 1 d . U . . .
H4 H -0.5143 0.6653 0.1928 0.075 Uiso 1 1 calc R U . . .
O5 O 0.8117(19) -0.509(2) 0.7225(10) 0.102(9) Uani 1 1 d D U . . .
O6 O 0.8732(17) -0.333(2) 0.5976(11) 0.110(13) Uani 1 1 d . U . . .
N6 N -0.3927(18) 0.732(2) 0.1128(11) 0.058(8) Uani 1 1 d . U . . .
H6 H -0.4125 0.7083 0.1334 0.070 Uiso 1 1 calc R U . . .
O7 O 0.6606(18) 0.0232(15) 0.5064(8) 0.075(8) Uani 1 1 d D U . . .
O8 O 0.5143(15) -0.0197(16) 0.6427(9) 0.064(9) Uani 1 1 d . U . . .
N8 N -0.208(2) 0.548(2) 0.1456(11) 0.069(8) Uani 1 1 d . U . . .
H8 H -0.2284 0.5471 0.1695 0.082 Uiso 1 1 calc R U . . .
O9 O 0.5243(17) -0.2886(18) 0.8476(10) 0.080(10) Uani 1 1 d . U . . .
O10 O 0.6891(17) -0.5183(16) 0.9142(8) 0.069(8) Uani 1 1 d . U . . .
N10 N -0.3132(18) 0.423(2) 0.3327(11) 0.065(8) Uani 1 1 d . U . . .
H10 H -0.3222 0.4675 0.3275 0.079 Uiso 1 1 calc R U . . .
N1 N -0.5868(11) 0.6735(10) 0.0713(6) 0.067(8) Uani 1 1 d G U . . .
C2 C -0.5153(10) 0.6775(12) 0.0505(7) 0.055(8) Uani 1 1 d G U . . .
C3 C -0.5056(10) 0.7351(14) 0.0227(7) 0.061(9) Uani 1 1 d G U . . .
H3 H -0.4577 0.7378 0.0087 0.073 Uiso 1 1 calc R U . . .
C4 C -0.5673(11) 0.7888(12) 0.0157(7) 0.070(8) Uani 1 1 d G U . . .
C5 C -0.6387(9) 0.7847(10) 0.0366(5) 0.064(8) Uani 1 1 d G U . . .
C6 C -0.6485(9) 0.7271(10) 0.0644(5) 0.067(8) Uani 1 1 d G U . . .
C7 C -0.7199(11) 0.7231(13) 0.0853(7) 0.071(8) Uani 1 1 d G U . . .
C8 C -0.7816(10) 0.7767(15) 0.0784(8) 0.072(10) Uani 1 1 d G U . . .
H8A H -0.8294 0.7740 0.0923 0.087 Uiso 1 1 calc R U . . .
C9 C -0.7719(11) 0.8344(14) 0.0505(8) 0.075(10) Uani 1 1 d G U . . .
H9 H -0.8132 0.8702 0.0459 0.091 Uiso 1 1 calc R U . . .
C10 C -0.7004(12) 0.8384(11) 0.0297(7) 0.064(9) Uani 1 1 d G U . . .
H10A H -0.6939 0.8769 0.0111 0.076 Uiso 1 1 calc R U . . .
O11 O 1.0271(18) -0.5780(18) 0.7891(9) 0.084(11) Uani 1 1 d . U . . .
C11 C -0.454(2) 0.619(2) 0.0528(13) 0.053(8) Uani 1 1 d . U . . .
O12 O 1.2206(16) -0.5614(17) 0.6680(10) 0.077(8) Uani 1 1 d . U . . .
N12 N -0.4847(12) 0.5555(10) 0.1708(7) 0.061(7) Uani 1 1 d G U . . .
C13 C -0.5089(12) 0.5363(14) 0.2103(7) 0.071(8) Uani 1 1 d G U . . .
C14 C -0.4797(14) 0.4722(15) 0.2308(6) 0.071(9) Uani 1 1 d G U . . .
H14 H -0.4959 0.4593 0.2573 0.085 Uiso 1 1 calc R U . . .
C15 C -0.4264(14) 0.4273(12) 0.2118(6) 0.071(8) Uani 1 1 d G U . . .
C16 C -0.4022(10) 0.4464(10) 0.1723(6) 0.075(9) Uani 1 1 d G U . . .
C17 C -0.4313(10) 0.5105(9) 0.1518(5) 0.075(8) Uani 1 1 d G U . . .
C18 C -0.4072(15) 0.5297(12) 0.1122(6) 0.084(9) Uani 1 1 d G U . . .
C19 C -0.3538(16) 0.4848(16) 0.0932(6) 0.083(11) Uani 1 1 d G U . . .
H19 H -0.3377 0.4977 0.0668 0.100 Uiso 1 1 calc R U . . .
C20 C -0.3247(15) 0.4207(15) 0.1138(8) 0.083(11) Uani 1 1 d G U . . .
H20 H -0.2890 0.3907 0.1011 0.100 Uiso 1 1 calc R U . . .
C21 C -0.3489(14) 0.4015(11) 0.1533(7) 0.073(10) Uani 1 1 d G U . . .
H21 H -0.3294 0.3586 0.1670 0.088 Uiso 1 1 calc R U . . .
O13 O 1.1091(15) -0.2397(16) 0.5463(8) 0.056(8) Uani 1 1 d . U . . .
N13 N -0.5765(18) 0.7174(19) 0.3437(10) 0.053(7) Uani 1 1 d . U . . .
H13 H -0.5503 0.7206 0.3213 0.064 Uiso 1 1 calc R U . . .
O14 O 0.9780(16) 0.0087(17) 0.4989(9) 0.064(7) Uani 1 1 d . U . . .
N14 N -0.404(2) 0.940(2) 0.1367(12) 0.077(9) Uani 1 1 d . U . . .
H14A H -0.4385 0.9731 0.1269 0.092 Uiso 1 1 calc R U . . .
O15 O 0.7720(16) 0.1084(17) 0.5966(9) 0.064(7) Uani 1 1 d . U . . .
N15 N -0.333(2) 0.928(2) 0.1165(11) 0.084(10) Uani 1 1 d . U . . .
H15 H -0.2995 0.8938 0.1261 0.100 Uiso 1 1 calc R U . . .
O16 O 0.6805(16) 0.0228(15) 0.6550(8) 0.053(8) Uani 1 1 d . U . . .
O17 O 0.6830(17) 0.0646(18) 0.7350(9) 0.062(8) Uani 1 1 d . U . . .
O18 O 0.983(2) -0.532(2) 0.9371(11) 0.113(13) Uani 1 1 d . U . . .
O19 O 1.0141(17) -0.3547(15) 0.8293(9) 0.063(8) Uani 1 1 d . U . . .
O20 O 1.3648(18) -0.5147(19) 0.7313(10) 0.086(9) Uani 1 1 d . U . . .
N20 N -0.0954(19) 0.535(2) 0.2727(10) 0.062(8) Uani 1 1 d . U . . .
H20A H -0.0906 0.5772 0.2636 0.074 Uiso 1 1 calc R U . . .
O21 O 1.3090(14) -0.2911(15) 0.6277(8) 0.049(7) Uani 1 1 d . U . . .
N21 N -0.1447(19) 0.5217(19) 0.3081(10) 0.057(8) Uani 1 1 d . U . . .
H21A H -0.1950 0.5336 0.3059 0.068 Uiso 1 1 calc R U . . .
O22 O 1.1592(16) 0.0345(17) 0.5213(9) 0.066(7) Uani 1 1 d . U . . .
C22 C -0.562(3) 0.597(3) 0.2247(15) 0.070(9) Uani 1 1 d . U . . .
O23 O 0.9664(16) 0.1559(16) 0.6185(8) 0.055(7) Uani 1 1 d . U . . .
O24 O 0.7215(16) 0.2321(18) 0.7869(10) 0.077(7) Uani 1 1 d . U . . .
N24 N -0.402(2) 0.754(2) 0.3986(12) 0.068(9) Uani 1 1 d . U . . .
H24 H -0.3649 0.7364 0.3841 0.082 Uiso 1 1 calc R U . . .
O25 O 0.747(2) 0.0115(16) 0.8909(10) 0.085(10) Uani 1 1 d . U . . .
O26 O 1.0520(18) -0.3464(19) 0.9340(9) 0.078(10) Uani 1 1 d . U . . .
O27 O 1.3256(18) -0.4376(18) 0.8816(10) 0.080(8) Uani 1 1 d . U . . .
N27 N -0.314(2) 0.955(2) 0.2282(12) 0.078(9) Uani 1 1 d . U . . .
O28 O 1.2466(17) -0.0878(14) 0.7489(9) 0.063(8) Uani 1 1 d . U . . .
O29 O 1.0358(16) 0.1273(15) 0.7703(9) 0.061(7) Uani 1 1 d . U . . .
O30 O 1.038(2) -0.114(2) 0.9745(10) 0.099(12) Uani 1 1 d . U . . .
N30 N 0.0404(17) 0.753(2) 0.2135(11) 0.053(7) Uani 1 1 d . U . . .
H30 H -0.0041 0.7666 0.2246 0.064 Uiso 1 1 calc R U . . .
O31 O 1.1906(16) -0.3701(14) 1.0138(8) 0.061(6) Uani 1 1 d . U . . .
O32 O 1.4231(16) -0.1494(17) 0.8942(9) 0.066(8) Uani 1 1 d . U . . .
N32 N 0.0466(18) 0.607(2) 0.3291(11) 0.055(7) Uani 1 1 d . U . . .
H32 H 0.0041 0.6340 0.3324 0.065 Uiso 1 1 calc R U . . .
C32 C -0.322(2) 0.704(3) 0.0989(14) 0.064(9) Uani 1 1 d . U . . .
O33 O 1.3173(14) -0.1626(16) 0.8653(7) 0.056(8) Uani 1 1 d . U . . .
C33 C -0.281(2) 0.724(2) 0.0652(14) 0.058(9) Uani 1 1 d . U . . .
H33 H -0.2994 0.7642 0.0482 0.070 Uiso 1 1 calc R U . . .
O34 O -0.5559(15) 0.8472(16) -0.0056(8) 0.070(7) Uani 1 1 d . U . . .
N34 N -0.136(2) 0.733(2) 0.3982(11) 0.074(9) Uani 1 1 d . U . . .
H34 H -0.1037 0.7188 0.3799 0.089 Uiso 1 1 calc R U . . .
C34 C -0.208(3) 0.682(3) 0.0561(14) 0.065(10) Uani 1 1 d . U . . .
H34A H -0.1770 0.6969 0.0344 0.078 Uiso 1 1 calc R U . . .
O35 O -0.4057(14) 0.6051(15) 0.0307(8) 0.047(7) Uani 1 1 d . U . . .
C35 C -0.186(3) 0.623(3) 0.0780(14) 0.072(10) Uani 1 1 d . U . . .
H35 H -0.1449 0.5910 0.0708 0.087 Uiso 1 1 calc R U . . .
O36 O -0.4011(16) 0.3615(19) 0.2342(10) 0.086(9) Uani 1 1 d . U . . .
N36 N 0.095(2) 0.784(2) 0.3349(11) 0.067(9) Uani 1 1 d . U . . .
H36 H 0.0663 0.7747 0.3560 0.080 Uiso 1 1 calc R U . . .
C36 C -0.232(2) 0.611(3) 0.1141(14) 0.064(9) Uani 1 1 d . U . . .
O37 O -0.6039(17) 0.5760(19) 0.2563(8) 0.078(9) Uani 1 1 d . U . . .
N37 N -0.2950(19) 0.642(2) 0.1227(11) 0.063(9) Uani 1 1 d . U . . .
O38 O -0.6931(14) 0.9357(17) 0.1220(9) 0.064(7) Uani 1 1 d . U . . .
O39 O -0.4119(16) 0.8321(19) 0.0707(10) 0.076(10) Uani 1 1 d . U . . .
O40 O -0.1118(16) 0.4821(19) 0.1112(9) 0.079(10) Uani 1 1 d . U . . .
O41 O -0.082(2) 0.2582(18) 0.2214(8) 0.095(9) Uani 1 1 d D U . . .
O42 O -0.3270(17) 0.3366(18) 0.3851(10) 0.078(9) Uani 1 1 d . U . . .
O43 O -0.5228(17) 0.4610(18) 0.4793(9) 0.079(8) Uani 1 1 d . U . . .
O44 O -0.6788(18) 0.7796(18) 0.3762(9) 0.080(10) Uani 1 1 d . U . . .
O45 O -0.5280(17) 1.0255(19) 0.1576(9) 0.074(7) Uani 1 1 d . U . . .
O46 O -0.3754(16) 0.8416(18) 0.1746(8) 0.072(9) Uani 1 1 d . U . . .
O47 O -0.350(2) 1.021(2) 0.0658(10) 0.115(14) Uani 1 1 d . U . . .
O48 O -0.0514(16) 0.4211(17) 0.2699(9) 0.061(7) Uani 1 1 d . U . . .
N39 N 0.603(2) -0.237(2) 0.5302(12) 0.063(9) Uani 1 1 d . U . . .
N41 N 0.542(2) -0.2940(18) 0.6647(10) 0.058(8) Uani 1 1 d . U . . .
H41 H 0.5636 -0.2926 0.6411 0.070 Uiso 1 1 calc R U . . .
N43 N 0.7685(18) -0.2511(19) 0.6072(10) 0.057(7) Uani 1 1 d . U . . .
H43 H 0.7302 -0.2414 0.6236 0.068 Uiso 1 1 calc R U . . .
N45 N 0.5940(18) -0.116(2) 0.6728(11) 0.059(8) Uani 1 1 d . U . . .
H45 H 0.6378 -0.1417 0.6692 0.071 Uiso 1 1 calc R U . . .
O49 O -0.0441(16) 0.4661(18) 0.3497(9) 0.073(10) Uani 1 1 d . U . . .
O50 O -0.1327(15) 0.3816(17) 0.4087(9) 0.060(7) Uani 1 1 d . U . . .
O51 O -0.3377(17) 0.4822(19) 0.5053(8) 0.077(8) Uani 1 1 d . U . . .
O52 O -0.4708(16) 0.7325(16) 0.4564(9) 0.063(8) Uani 1 1 d . U . . .
O53 O -0.5856(15) 1.0478(16) 0.3360(8) 0.057(7) Uani 1 1 d . U . . .
O54 O -0.3908(16) 1.0680(17) 0.2115(9) 0.063(8) Uani 1 1 d . U . . .
O55 O -0.0529(15) 1.0015(19) 0.0902(9) 0.076(8) Uani 1 1 d . U . . .
N51 N 1.040(2) -0.265(2) 0.6085(10) 0.063(8) Uani 1 1 d . U . . .
H51 H 1.0008 -0.2453 0.6216 0.075 Uiso 1 1 calc R U . . .
N55 N 0.7310(18) -0.046(2) 0.7278(10) 0.053(7) Uani 1 1 d . U . . .
H55 H 0.7258 -0.0884 0.7358 0.064 Uiso 1 1 calc R U . . .
O56 O 0.1087(15) 0.7804(18) 0.1544(8) 0.067(9) Uani 1 1 d . U . . .
O57 O 0.1221(15) 0.5103(17) 0.3623(9) 0.064(8) Uani 1 1 d . U . . .
N38 N -0.2620(11) 0.4353(9) 0.2695(6) 0.051(7) Uani 1 1 d G U . . .
C39 C -0.2674(13) 0.3922(12) 0.3058(6) 0.059(8) Uani 1 1 d G U . . .
C40 C -0.2230(15) 0.3274(11) 0.3115(6) 0.059(9) Uani 1 1 d G U . . .
H40 H -0.2266 0.2986 0.3357 0.071 Uiso 1 1 calc R U . . .
C41 C -0.1731(14) 0.3059(9) 0.2808(6) 0.063(9) Uani 1 1 d G U . . .
H41A H -0.1433 0.2626 0.2846 0.076 Uiso 1 1 calc R U . . .
C42 C -0.1677(10) 0.3490(9) 0.2446(5) 0.068(9) Uani 1 1 d G U . . .
C43 C -0.2122(9) 0.4138(8) 0.2389(5) 0.052(7) Uani 1 1 d G U . . .
N44 N -0.2068(13) 0.4569(10) 0.2026(6) 0.070(8) Uani 1 1 d G U . . .
C45 C -0.1569(15) 0.4353(14) 0.1720(5) 0.077(9) Uani 1 1 d G U . . .
C46 C -0.1124(15) 0.3706(15) 0.1777(6) 0.081(10) Uani 1 1 d G U . . .
C47 C -0.1178(14) 0.3275(12) 0.2140(7) 0.080(9) Uani 1 1 d G U . . .
N48 N -0.5062(14) 0.6116(15) 0.3558(8) 0.051(7) Uani 1 1 d . U . . .
C49 C -0.5558(18) 0.653(2) 0.3709(11) 0.057(8) Uani 1 1 d . U . . .
C50 C -0.5935(18) 0.647(2) 0.4092(10) 0.060(9) Uani 1 1 d . U . . .
H50 H -0.6313 0.6823 0.4161 0.071 Uiso 1 1 calc R U . . .
C51 C -0.5719(19) 0.586(2) 0.4371(11) 0.062(9) Uani 1 1 d . U . . .
H51A H -0.5935 0.5785 0.4629 0.075 Uiso 1 1 calc R U . . .
C52 C -0.5124(18) 0.537(2) 0.4206(11) 0.060(8) Uani 1 1 d . U . . .
C53 C -0.482(2) 0.551(2) 0.3828(12) 0.064(8) Uani 1 1 d . U . . .
N54 N -0.4245(17) 0.5110(18) 0.3653(9) 0.073(9) Uani 1 1 d . U . . .
C55 C -0.4021(19) 0.450(2) 0.3874(12) 0.063(8) Uani 1 1 d . U . . .
C56 C -0.4330(17) 0.425(2) 0.4260(10) 0.059(9) Uani 1 1 d . U . . .
H56 H -0.4198 0.3795 0.4376 0.071 Uiso 1 1 calc R U . . .
C57 C -0.4836(19) 0.471(2) 0.4460(11) 0.062(8) Uani 1 1 d . U . . .
O58 O -0.029(2) 0.4642(18) 0.4973(11) 0.096(9) Uani 1 1 d . U . . .
O59 O -0.2297(17) 0.8254(14) 0.4061(10) 0.070(9) Uani 1 1 d . U . . .
O60 O -0.1715(19) 0.9975(17) 0.2755(10) 0.087(8) Uani 1 1 d D U . . .
C060 C 0.474(3) -0.247(2) 0.6705(14) 0.060(9) Uani 1 1 d . U . . .
O61 O 0.2085(17) 0.7402(19) 0.3067(10) 0.082(10) Uani 1 1 d . U . . .
N60 N 0.9724(19) -0.434(2) 0.8909(11) 0.062(8) Uani 1 1 d . U . . .
H60 H 0.9454 -0.3946 0.8824 0.075 Uiso 1 1 calc R U . . .
N61 N 1.0355(18) -0.4562(19) 0.8695(10) 0.055(7) Uani 1 1 d . U . . .
H61 H 1.0610 -0.4970 0.8743 0.066 Uiso 1 1 calc R U . . .
O62 O 0.2852(17) 0.5146(16) 0.4096(9) 0.070(7) Uani 1 1 d . U . . .
O63 O 0.063(2) 0.790(2) 0.4548(11) 0.100(11) Uani 1 1 d . U . . .
O64 O -0.022(2) 0.721(2) 0.4960(12) 0.112(12) Uani 1 1 d . U . . .
N64 N 1.215(2) -0.224(2) 0.6584(12) 0.074(9) Uani 1 1 d . U . . .
H64 H 1.1918 -0.2217 0.6815 0.089 Uiso 1 1 calc R U . . .
N67 N 0.9602(17) 0.070(2) 0.6702(10) 0.057(7) Uani 1 1 d . U . . .
H67 H 0.9818 0.0293 0.6801 0.069 Uiso 1 1 calc R U . . .
N58 N -0.5020(10) 0.8625(10) 0.2244(5) 0.080(8) Uani 1 1 d G U . . .
C59 C -0.4959(12) 0.9150(12) 0.1925(6) 0.067(8) Uani 1 1 d G U . . .
C60 C -0.5497(13) 0.9747(11) 0.1894(6) 0.079(9) Uani 1 1 d G U . . .
C61 C -0.6096(12) 0.9820(9) 0.2182(6) 0.072(9) Uani 1 1 d G U . . .
H61A H -0.6456 1.0220 0.2162 0.087 Uiso 1 1 calc R U . . .
C62 C -0.6157(9) 0.9295(8) 0.2501(5) 0.063(8) Uani 1 1 d G U . . .
C63 C -0.5619(8) 0.8698(8) 0.2531(4) 0.055(8) Uani 1 1 d G U . . .
C64 C -0.5680(9) 0.8173(8) 0.2850(5) 0.040(7) Uani 1 1 d G U . . .
H64A H -0.5320 0.7773 0.2870 0.048 Uiso 1 1 calc R U . . .
C65 C -0.6279(10) 0.8245(10) 0.3138(5) 0.046(7) Uani 1 1 d G U . . .
C66 C -0.6817(10) 0.8843(11) 0.3107(6) 0.044(8) Uani 1 1 d G U . . .
H66 H -0.7218 0.8892 0.3300 0.053 Uiso 1 1 calc R U . . .
C67 C -0.6756(10) 0.9368(10) 0.2789(6) 0.071(9) Uani 1 1 d G U . . .
N68 N -0.201(2) 0.871(2) 0.0829(12) 0.070(9) Uani 1 1 d . U . . .
N69 N 0.843(2) -0.057(2) 0.8628(11) 0.071(9) Uani 1 1 d . U . . .
H69 H 0.8707 -0.0589 0.8410 0.085 Uiso 1 1 calc R U . . .
C69 C -0.132(3) 0.844(3) 0.0680(14) 0.069(9) Uani 1 1 d . U . . .
C70 C -0.093(2) 0.862(3) 0.0327(12) 0.063(9) Uani 1 1 d . U . . .
H70 H -0.0452 0.8400 0.0240 0.076 Uiso 1 1 calc R U . . .
N71 N 1.027(2) -0.246(2) 0.8924(11) 0.068(8) Uani 1 1 d . U . . .
H71 H 1.0488 -0.2248 0.8716 0.081 Uiso 1 1 calc R U . . .
C71 C -0.140(3) 0.921(3) 0.0120(14) 0.071(10) Uani 1 1 d . U . . .
H71A H -0.1228 0.9357 -0.0141 0.085 Uiso 1 1 calc R U . . .
C72 C -0.205(3) 0.959(3) 0.0251(13) 0.073(10) Uani 1 1 d . U . . .
H72 H -0.2286 1.0002 0.0111 0.087 Uiso 1 1 calc R U . . .
N73 N 1.1926(18) -0.162(2) 0.7958(10) 0.058(8) Uani 1 1 d . U . . .
H73 H 1.1499 -0.1640 0.8101 0.069 Uiso 1 1 calc R U . . .
C73 C -0.236(3) 0.923(3) 0.0681(13) 0.071(9) Uani 1 1 d . U . . .
N74 N -0.0036(19) 0.685(2) 0.1087(12) 0.063(8) Uani 1 1 d . U . . .
N75 N -0.035(2) 0.739(2) 0.0825(11) 0.072(9) Uani 1 1 d . U . . .
C76 C -0.094(3) 0.776(3) 0.0982(14) 0.073(9) Uani 1 1 d . U . . .
C076 C -0.116(2) 0.491(3) 0.3451(13) 0.053(8) Uani 1 1 d . U . . .
N77 N 1.3673(17) -0.1767(18) 0.8923(9) 0.048(7) Uani 1 1 d . U . . .
C77 C -0.134(3) 0.754(3) 0.1377(14) 0.081(11) Uani 1 1 d . U . . .
H77 H -0.1795 0.7795 0.1468 0.098 Uiso 1 1 calc R U . . .
C78 C -0.099(3) 0.697(3) 0.1586(14) 0.070(10) Uani 1 1 d . U . . .
H78 H -0.1174 0.6800 0.1840 0.084 Uiso 1 1 calc R U . . .
C79 C -0.034(3) 0.663(3) 0.1406(14) 0.060(8) Uani 1 1 d . U . . .
N80 N -0.037(2) 0.575(2) 0.1988(13) 0.074(9) Uani 1 1 d . U . . .
C81 C -0.013(3) 0.509(3) 0.2190(15) 0.066(9) Uani 1 1 d . U . . .
N82 N 0.603(2) -0.267(2) 0.7923(12) 0.081(9) Uani 1 1 d . U . . .
H82 H 0.6437 -0.2862 0.7805 0.097 Uiso 1 1 calc R U . . .
C82 C 0.053(3) 0.464(3) 0.2045(15) 0.078(11) Uani 1 1 d . U . . .
H82A H 0.0698 0.4199 0.2180 0.094 Uiso 1 1 calc R U . . .
C83 C 0.091(3) 0.493(3) 0.1662(14) 0.089(12) Uani 1 1 d . U . . .
H83 H 0.1319 0.4658 0.1542 0.106 Uiso 1 1 calc R U . . .
C84 C 0.066(3) 0.558(3) 0.1490(15) 0.077(11) Uani 1 1 d . U . . .
H84 H 0.0932 0.5772 0.1264 0.092 Uiso 1 1 calc R U . . .
C85 C 0.001(3) 0.599(3) 0.1648(15) 0.063(8) Uani 1 1 d . U . . .
C092 C -0.478(2) 0.864(2) -0.0225(12) 0.051(8) Uani 1 1 d . U . . .
H09A H -0.4654 0.8416 -0.0464 0.061 Uiso 1 1 calc R U . . .
H09B H -0.4367 0.8462 -0.0028 0.061 Uiso 1 1 calc R U . . .
N86 N -0.3202(12) 0.6340(9) 0.4082(6) 0.067(8) Uani 1 1 d G U . . .
C87 C -0.3732(13) 0.6468(11) 0.4394(7) 0.064(8) Uani 1 1 d G U . . .
C88 C -0.3802(13) 0.5958(14) 0.4720(6) 0.066(9) Uani 1 1 d G U . . .
H88 H -0.4156 0.6044 0.4929 0.079 Uiso 1 1 calc R U . . .
C89 C -0.3341(13) 0.5320(12) 0.4734(5) 0.071(9) Uani 1 1 d G U . . .
C90 C -0.2811(9) 0.5192(9) 0.4422(5) 0.065(9) Uani 1 1 d G U . . .
C91 C -0.2741(9) 0.5702(9) 0.4096(4) 0.061(8) Uani 1 1 d G U . . .
C92 C -0.2211(12) 0.5574(12) 0.3783(5) 0.053(8) Uani 1 1 d G U . . .
H92 H -0.2165 0.5915 0.3565 0.064 Uiso 1 1 calc R U . . .
C93 C -0.1751(12) 0.4936(13) 0.3797(6) 0.055(8) Uani 1 1 d G U . . .
C94 C -0.1820(13) 0.4426(11) 0.4123(8) 0.059(8) Uani 1 1 d G U . . .
C95 C -0.2351(13) 0.4555(10) 0.4435(7) 0.056(8) Uani 1 1 d G U . . .
H95 H -0.2397 0.4214 0.4653 0.068 Uiso 1 1 calc R U . . .
N96 N -0.3937(10) 0.9303(11) 0.2909(6) 0.064(8) Uani 1 1 d G U . . .
C97 C -0.4206(13) 0.9952(11) 0.2707(6) 0.055(8) Uani 1 1 d G U . . .
C98 C -0.4856(14) 1.0346(10) 0.2857(7) 0.069(9) Uani 1 1 d G U . . .
H98 H -0.5036 1.0781 0.2721 0.083 Uiso 1 1 calc R U . . .
C99 C -0.5236(12) 1.0090(10) 0.3208(7) 0.057(8) Uani 1 1 d G U . . .
C100 C -0.4967(9) 0.9441(9) 0.3410(5) 0.067(9) Uani 1 1 d G U . . .
C101 C -0.4317(8) 0.9047(8) 0.3260(5) 0.056(8) Uani 1 1 d G U . . .
N102 N -0.4048(11) 0.8398(9) 0.3462(6) 0.051(7) Uani 1 1 d G U . . .
C103 C -0.4428(13) 0.8142(10) 0.3814(7) 0.058(8) Uani 1 1 d G U . . .
C104 C -0.5078(14) 0.8536(12) 0.3963(6) 0.065(9) Uani 1 1 d G U . . .
H104 H -0.5332 0.8365 0.4199 0.078 Uiso 1 1 calc R U . . .
C105 C -0.5347(12) 0.9185(12) 0.3762(6) 0.068(10) Uani 1 1 d G U . . .
H105 H -0.5782 0.9449 0.3862 0.081 Uiso 1 1 calc R U . . .
N106 N -0.0727(10) 0.8564(10) 0.1912(6) 0.059(8) Uani 1 1 d G U . . .
C107 C -0.0060(9) 0.8499(11) 0.1664(6) 0.048(7) Uani 1 1 d G U . . .
C108 C 0.0018(10) 0.8989(13) 0.1329(6) 0.053(8) Uani 1 1 d G U . . .
H108 H 0.0464 0.8945 0.1163 0.064 Uiso 1 1 calc R U . . .
C109 C -0.0571(12) 0.9545(12) 0.1242(6) 0.073(9) Uani 1 1 d G U . . .
C110 C -0.1238(10) 0.9610(10) 0.1490(5) 0.082(10) Uani 1 1 d G U . . .
C111 C -0.1316(8) 0.9120(9) 0.1826(5) 0.071(9) Uani 1 1 d G U . . .
N112 N -0.1983(11) 0.9185(12) 0.2074(6) 0.076(9) Uani 1 1 d G U . . .
C113 C -0.2571(11) 0.9741(14) 0.1987(8) 0.081(10) Uani 1 1 d G U . . .
C114 C -0.2493(13) 1.0231(13) 0.1652(8) 0.081(11) Uani 1 1 d G U . . .
H114 H -0.2887 1.0603 0.1594 0.097 Uiso 1 1 calc R U . . .
C115 C -0.1827(13) 1.0166(11) 0.1404(7) 0.090(11) Uani 1 1 d G U . . .
H115 H -0.1774 1.0494 0.1180 0.108 Uiso 1 1 calc R U . . .
N116 N 0.047(2) 0.674(2) 0.2712(12) 0.057(8) Uani 1 1 d . U . . .
C117 C 0.083(3) 0.622(3) 0.2917(15) 0.065(9) Uani 1 1 d . U . . .
C118 C 0.144(3) 0.580(3) 0.2776(15) 0.068(10) Uani 1 1 d . U . . .
H118 H 0.1639 0.5381 0.2923 0.082 Uiso 1 1 calc R U . . .
C119 C 0.174(3) 0.602(3) 0.2429(15) 0.065(10) Uani 1 1 d . U . . .
H119 H 0.2204 0.5755 0.2354 0.078 Uiso 1 1 calc R U . . .
C120 C 0.147(2) 0.661(2) 0.2144(14) 0.064(9) Uani 1 1 d . U . . .
H120 H 0.1668 0.6741 0.1888 0.076 Uiso 1 1 calc R U . . .
C121 C 0.080(3) 0.695(3) 0.2346(15) 0.059(8) Uani 1 1 d . U . . .
N122 N -0.0376(12) 0.6210(11) 0.3989(5) 0.053(7) Uani 1 1 d G U . . .
C123 C 0.0164(12) 0.5617(13) 0.3991(7) 0.059(8) Uani 1 1 d G U . . .
C124 C 0.0190(14) 0.5099(11) 0.4320(8) 0.070(10) Uani 1 1 d G U . . .
H124 H 0.0552 0.4703 0.4322 0.084 Uiso 1 1 calc R U . . .
C125 C -0.0323(14) 0.5174(10) 0.4646(7) 0.080(9) Uani 1 1 d G U . . .
C126 C -0.0863(10) 0.5767(9) 0.4643(5) 0.069(9) Uani 1 1 d G U . . .
C127 C -0.0889(9) 0.6285(9) 0.4315(5) 0.063(8) Uani 1 1 d G U . . .
C128 C -0.1429(12) 0.6878(10) 0.4312(6) 0.059(8) Uani 1 1 d G U . . .
C129 C -0.1942(12) 0.6953(12) 0.4638(8) 0.057(9) Uani 1 1 d G U . . .
H129 H -0.2303 0.7350 0.4636 0.069 Uiso 1 1 calc R U . . .
C130 C -0.1916(13) 0.6435(14) 0.4966(7) 0.061(9) Uani 1 1 d G U . . .
H130 H -0.2259 0.6485 0.5184 0.074 Uiso 1 1 calc R U . . .
C131 C -0.1376(14) 0.5842(13) 0.4969(5) 0.067(9) Uani 1 1 d G U . . .
H131 H -0.1358 0.5496 0.5189 0.080 Uiso 1 1 calc R U . . .
N132 N -0.0629(12) 0.8247(11) 0.3455(6) 0.073(9) Uani 1 1 d G U . . .
C133 C -0.1419(12) 0.8482(14) 0.3529(7) 0.086(9) Uani 1 1 d G U . . .
C134 C -0.1785(10) 0.9076(14) 0.3300(8) 0.070(9) Uani 1 1 d G U . . .
H134 H -0.2314 0.9233 0.3349 0.084 Uiso 1 1 calc R U . . .
C135 C -0.1362(11) 0.9434(12) 0.2998(8) 0.081(9) Uani 1 1 d G U . . .
C136 C -0.0572(11) 0.9198(10) 0.2924(6) 0.083(9) Uani 1 1 d G U . . .
C137 C -0.0205(10) 0.8605(10) 0.3153(5) 0.073(9) Uani 1 1 d G U . . .
C138 C 0.0584(10) 0.8369(13) 0.3080(7) 0.068(9) Uani 1 1 d G U . . .
C139 C 0.1008(11) 0.8727(16) 0.2778(8) 0.077(10) Uani 1 1 d G U . . .
H139 H 0.1537 0.8569 0.2728 0.093 Uiso 1 1 calc R U . . .
C140 C 0.0642(15) 0.9320(16) 0.2549(7) 0.097(12) Uani 1 1 d G U . . .
H140 H 0.0926 0.9560 0.2346 0.116 Uiso 1 1 calc R U . . .
C141 C -0.0148(15) 0.9556(13) 0.2622(7) 0.100(11) Uani 1 1 d G U . . .
H141 H -0.0393 0.9953 0.2469 0.120 Uiso 1 1 calc R U . . .
C142 C -0.377(3) 1.010(3) 0.2301(15) 0.064(9) Uani 1 1 d . U . . .
N142 N 0.1314(11) 0.6979(9) 0.4061(6) 0.049(7) Uani 1 1 d G U . . .
C143 C 0.1795(13) 0.6854(11) 0.3730(5) 0.054(7) Uani 1 1 d G U . . .
C144 C 0.2331(12) 0.6256(12) 0.3750(6) 0.051(8) Uani 1 1 d G U . . .
H144 H 0.2653 0.6172 0.3529 0.062 Uiso 1 1 calc R U . . .
C145 C 0.2386(12) 0.5783(11) 0.4101(6) 0.063(8) Uani 1 1 d G U . . .
C146 C 0.1905(10) 0.5909(9) 0.4432(5) 0.058(8) Uani 1 1 d G U . . .
C147 C 0.1369(9) 0.6506(9) 0.4412(5) 0.061(8) Uani 1 1 d G U . . .
C148 C 0.0887(11) 0.6632(12) 0.4743(6) 0.060(8) Uani 1 1 d G U . . .
C149 C 0.0942(14) 0.6159(15) 0.5094(5) 0.065(9) Uani 1 1 d G U . . .
H149 H 0.0620 0.6243 0.5315 0.078 Uiso 1 1 calc R U . . .
C150 C 0.1479(15) 0.5561(14) 0.5113(5) 0.081(10) Uani 1 1 d G U . . .
H150 H 0.1515 0.5245 0.5348 0.098 Uiso 1 1 calc R U . . .
C151 C 0.1960(14) 0.5436(11) 0.4782(6) 0.075(10) Uani 1 1 d G U . . .
H151 H 0.2319 0.5036 0.4795 0.090 Uiso 1 1 calc R U . . .
N152 N 0.045(2) 0.735(3) 0.4727(13) 0.078(9) Uani 1 1 d . U . . .
N153 N 0.5040(12) -0.2119(10) 0.6012(6) 0.066(8) Uani 1 1 d G U . . .
C154 C 0.4588(13) -0.2004(13) 0.6354(5) 0.072(9) Uani 1 1 d G U . . .
C155 C 0.4063(13) -0.1402(14) 0.6352(6) 0.062(9) Uani 1 1 d G U . . .
H155 H 0.3761 -0.1325 0.6581 0.075 Uiso 1 1 calc R U . . .
C156 C 0.3991(12) -0.0914(12) 0.6008(6) 0.060(8) Uani 1 1 d G U . . .
C157 C 0.4444(10) -0.1029(9) 0.5666(5) 0.067(9) Uani 1 1 d G U . . .
C158 C 0.4968(9) -0.1631(9) 0.5668(5) 0.067(9) Uani 1 1 d G U . . .
C159 C 0.5420(13) -0.1746(12) 0.5326(6) 0.063(9) Uani 1 1 d G U . . .
C160 C 0.5348(15) -0.1259(15) 0.4982(5) 0.076(10) Uani 1 1 d G U . . .
H160 H 0.5651 -0.1336 0.4753 0.091 Uiso 1 1 calc R U . . .
C161 C 0.4824(16) -0.0657(14) 0.4980(6) 0.083(11) Uani 1 1 d G U . . .
H161 H 0.4776 -0.0331 0.4750 0.100 Uiso 1 1 calc R U . . .
C162 C 0.4372(14) -0.0542(11) 0.5322(6) 0.073(10) Uani 1 1 d G U . . .
H162 H 0.4021 -0.0139 0.5321 0.088 Uiso 1 1 calc R U . . .
N163 N 0.6930(12) -0.3296(10) 0.6564(6) 0.054(7) Uani 1 1 d G U . . .
C164 C 0.7723(12) -0.3502(13) 0.6479(7) 0.068(8) Uani 1 1 d G U . . .
C165 C 0.8137(10) -0.4062(14) 0.6717(8) 0.086(10) Uani 1 1 d G U . . .
H165 H 0.8668 -0.4200 0.6660 0.103 Uiso 1 1 calc R U . . .
C166 C 0.7758(11) -0.4416(12) 0.7039(8) 0.097(10) Uani 1 1 d G U . . .
C167 C 0.6965(11) -0.4211(9) 0.7123(6) 0.072(8) Uani 1 1 d G U . . .
C168 C 0.6551(10) -0.3650(9) 0.6886(5) 0.055(7) Uani 1 1 d G U . . .
C169 C 0.5758(10) -0.3445(12) 0.6970(7) 0.065(8) Uani 1 1 d G U . . .
C170 C 0.5378(12) -0.3799(15) 0.7292(8) 0.083(10) Uani 1 1 d G U . . .
H170 H 0.4848 -0.3662 0.7349 0.099 Uiso 1 1 calc R U . . .
C171 C 0.5792(15) -0.4360(14) 0.7529(7) 0.073(9) Uani 1 1 d G U . . .
H171 H 0.5538 -0.4597 0.7745 0.088 Uiso 1 1 calc R U . . .
C172 C 0.6585(15) -0.4565(12) 0.7445(6) 0.078(10) Uani 1 1 d G U . . .
H172 H 0.6862 -0.4940 0.7604 0.094 Uiso 1 1 calc R U . . .
N173 N 0.6741(12) -0.1287(11) 0.6058(5) 0.057(8) Uani 1 1 d G U . . .
C174 C 0.6199(12) -0.0697(13) 0.6062(6) 0.053(8) Uani 1 1 d G U . . .
C175 C 0.6159(12) -0.0175(11) 0.5735(7) 0.054(8) Uani 1 1 d G U . . .
H175 H 0.5797 0.0220 0.5738 0.065 Uiso 1 1 calc R U . . .
C176 C 0.6663(13) -0.0242(10) 0.5404(6) 0.060(8) Uani 1 1 d G U . . .
C177 C 0.7205(10) -0.0832(10) 0.5401(5) 0.060(8) Uani 1 1 d G U . . .
C178 C 0.7244(9) -0.1354(9) 0.5727(5) 0.057(8) Uani 1 1 d G U . . .
C179 C 0.7786(12) -0.1944(10) 0.5723(6) 0.059(8) Uani 1 1 d G U . . .
C180 C 0.8289(13) -0.2012(13) 0.5393(7) 0.075(10) Uani 1 1 d G U . . .
H180 H 0.8652 -0.2406 0.5390 0.090 Uiso 1 1 calc R U . . .
C181 C 0.8250(13) -0.1489(15) 0.5066(6) 0.083(11) Uani 1 1 d G U . . .
H181 H 0.8586 -0.1535 0.4845 0.100 Uiso 1 1 calc R U . . .
C182 C 0.7708(13) -0.0900(13) 0.5070(5) 0.077(10) Uani 1 1 d G U . . .
H182 H 0.7682 -0.0550 0.4851 0.092 Uiso 1 1 calc R U . . .
N183 N 0.5921(18) -0.187(2) 0.7334(11) 0.061(8) Uani 1 1 d . U . . .
C183 C -0.480(2) 0.947(2) -0.0340(13) 0.056(8) Uani 1 1 d . U . . .
H183 H -0.5133 0.9621 -0.0577 0.068 Uiso 1 1 calc R U . . .
C184 C 0.555(2) -0.128(2) 0.7095(13) 0.054(8) Uani 1 1 d . U . . .
C185 C 0.486(2) -0.085(2) 0.7223(13) 0.060(9) Uani 1 1 d . U . . .
H185 H 0.4620 -0.0465 0.7058 0.073 Uiso 1 1 calc R U . . .
C186 C 0.456(2) -0.106(2) 0.7611(13) 0.061(9) Uani 1 1 d . U . . .
H186 H 0.4137 -0.0796 0.7719 0.073 Uiso 1 1 calc R U . . .
C187 C 0.492(2) -0.166(3) 0.7828(13) 0.065(10) Uani 1 1 d . U . . .
H187 H 0.4692 -0.1819 0.8074 0.077 Uiso 1 1 calc R U . . .
C188 C 0.559(3) -0.202(3) 0.7695(15) 0.074(9) Uani 1 1 d . U . . .
N189 N 0.6979(11) -0.3715(10) 0.8159(6) 0.076(9) Uani 1 1 d G U . . .
C190 C 0.6319(10) -0.3709(13) 0.8414(7) 0.078(9) Uani 1 1 d G U . . .
C191 C 0.6300(11) -0.4214(14) 0.8747(7) 0.086(11) Uani 1 1 d G U . . .
H191 H 0.5858 -0.4210 0.8918 0.103 Uiso 1 1 calc R U . . .
C192 C 0.6940(12) -0.4727(13) 0.8824(6) 0.073(9) Uani 1 1 d G U . . .
C193 C 0.7600(9) -0.4733(9) 0.8569(5) 0.066(9) Uani 1 1 d G U . . .
C194 C 0.7619(9) -0.4228(8) 0.8236(5) 0.063(8) Uani 1 1 d G U . . .
N195 N 0.8278(11) -0.4235(11) 0.7981(6) 0.053(8) Uani 1 1 d G U . . .
C196 C 0.8919(10) -0.4747(12) 0.8059(6) 0.049(8) Uani 1 1 d G U . . .
C197 C 0.8899(11) -0.5253(11) 0.8392(7) 0.049(9) Uani 1 1 d G U . . .
H197 H 0.9328 -0.5595 0.8444 0.059 Uiso 1 1 calc R U . . .
C198 C 0.8240(12) -0.5246(10) 0.8647(6) 0.068(10) Uani 1 1 d G U . . .
H198 H 0.8227 -0.5584 0.8870 0.081 Uiso 1 1 calc R U . . .
N199 N 1.0311(14) -0.4304(15) 0.7104(8) 0.041(7) Uani 1 1 d . U . . .
C200 C 1.060(2) -0.491(2) 0.7332(11) 0.059(8) Uani 1 1 d . U . . .
C201 C 1.1203(19) -0.542(2) 0.7206(11) 0.067(10) Uani 1 1 d . U . . .
H201 H 1.1322 -0.5858 0.7354 0.081 Uiso 1 1 calc R U . . .
C202 C 1.1590(19) -0.522(2) 0.6846(12) 0.062(8) Uani 1 1 d . U . . .
C204 C 1.0713(18) -0.4161(19) 0.6781(11) 0.051(8) Uani 1 1 d . U . . .
N205 N 1.0378(15) -0.3534(16) 0.6570(9) 0.050(7) Uani 1 1 d . U . . .
C206 C 1.072(2) -0.330(2) 0.6265(11) 0.055(8) Uani 1 1 d . U . . .
C207 C 1.1407(19) -0.367(2) 0.6056(11) 0.059(9) Uani 1 1 d . U . . .
H207 H 1.1604 -0.3489 0.5806 0.070 Uiso 1 1 calc R U . . .
C208 C 1.1717(19) -0.428(2) 0.6267(11) 0.059(9) Uani 1 1 d . U . . .
H208 H 1.2182 -0.4516 0.6175 0.071 Uiso 1 1 calc R U . . .
C209 C 1.1353(17) -0.456(2) 0.6613(11) 0.058(8) Uani 1 1 d . U . . .
N210 N 0.9504(11) -0.1471(9) 0.5954(6) 0.048(7) Uani 1 1 d G U . . .
C211 C 1.0041(12) -0.1595(11) 0.5643(7) 0.058(8) Uani 1 1 d G U . . .
C212 C 1.0125(12) -0.1079(13) 0.5323(6) 0.062(8) Uani 1 1 d G U . . .
H212 H 1.0485 -0.1162 0.5115 0.075 Uiso 1 1 calc R U . . .
C213 C 0.9672(13) -0.0438(12) 0.5313(5) 0.066(8) Uani 1 1 d G U . . .
C214 C 0.9135(10) -0.0314(9) 0.5623(5) 0.061(8) Uani 1 1 d G U . . .
C215 C 0.9051(8) -0.0830(9) 0.5943(4) 0.059(8) Uani 1 1 d G U . . .
C216 C 0.8514(11) -0.0706(12) 0.6253(5) 0.048(7) Uani 1 1 d G U . . .
H216 H 0.8458 -0.1052 0.6468 0.057 Uiso 1 1 calc R U . . .
C217 C 0.8061(11) -0.0066(13) 0.6243(7) 0.048(7) Uani 1 1 d G U . . .
C218 C 0.8145(13) 0.0451(11) 0.5923(8) 0.058(8) Uani 1 1 d G U . . .
C219 C 0.8682(14) 0.0327(9) 0.5613(7) 0.073(10) Uani 1 1 d G U . . .
H219 H 0.8738 0.0672 0.5398 0.088 Uiso 1 1 calc R U . . .
N220 N 0.671(2) -0.082(2) 0.8054(11) 0.062(8) Uani 1 1 d . U . . .
C221 C 0.646(2) -0.020(3) 0.7830(14) 0.057(8) Uani 1 1 d . U . . .
C222 C 0.585(2) 0.021(3) 0.7977(13) 0.060(9) Uani 1 1 d . U . . .
H222 H 0.5707 0.0644 0.7834 0.072 Uiso 1 1 calc R U . . .
C223 C 0.547(2) 0.004(3) 0.8303(12) 0.056(8) Uani 1 1 d . U . . .
H223 H 0.5067 0.0342 0.8394 0.067 Uiso 1 1 calc R U . . .
C224 C 0.569(2) -0.064(3) 0.8528(13) 0.057(8) Uani 1 1 d . U . . .
H224 H 0.5397 -0.0799 0.8755 0.069 Uiso 1 1 calc R U . . .
C225 C 0.636(2) -0.107(3) 0.8385(14) 0.061(8) Uani 1 1 d . U . . .
N226 N 0.640(2) -0.191(2) 0.8990(11) 0.065(8) Uani 1 1 d . U . . .
C226 C -0.629(2) 0.771(3) 0.3481(13) 0.054(8) Uani 1 1 d . U . . .
N227 N 0.671(2) -0.253(2) 0.9175(11) 0.066(8) Uani 1 1 d . U . . .
C228 C 0.740(2) -0.290(3) 0.9052(14) 0.060(8) Uani 1 1 d . U . . .
C229 C 0.775(3) -0.269(3) 0.8713(14) 0.067(9) Uani 1 1 d . U . . .
H229 H 0.8215 -0.2945 0.8635 0.080 Uiso 1 1 calc R U . . .
C230 C 0.744(2) -0.212(3) 0.8478(14) 0.070(10) Uani 1 1 d . U . . .
H230 H 0.7684 -0.1986 0.8232 0.084 Uiso 1 1 calc R U . . .
C231 C 0.675(3) -0.173(3) 0.8605(14) 0.076(9) Uani 1 1 d . U . . .
N232 N 0.843(2) -0.384(2) 0.9179(11) 0.068(9) Uani 1 1 d . U . . .
C233 C 0.775(2) -0.348(3) 0.9313(13) 0.061(8) Uani 1 1 d . U . . .
C234 C 0.739(2) -0.382(3) 0.9681(12) 0.058(9) Uani 1 1 d . U . . .
H234 H 0.6898 -0.3618 0.9765 0.069 Uiso 1 1 calc R U . . .
C235 C 0.771(3) -0.438(3) 0.9897(16) 0.083(11) Uani 1 1 d . U . . .
H235 H 0.7474 -0.4567 1.0134 0.100 Uiso 1 1 calc R U . . .
C236 C 0.845(3) -0.469(3) 0.9750(15) 0.082(11) Uani 1 1 d . U . . .
H236 H 0.8702 -0.5097 0.9893 0.099 Uiso 1 1 calc R U . . .
C237 C 0.876(3) -0.444(3) 0.9447(15) 0.081(9) Uani 1 1 d . U . . .
N238 N 1.1372(9) -0.3755(8) 0.7785(4) 0.080(9) Uani 1 1 d G U . . .
C239 C 1.1274(10) -0.4263(9) 0.8109(5) 0.063(8) Uani 1 1 d G U . . .
C240 C 1.1800(11) -0.4868(8) 0.8160(5) 0.067(8) Uani 1 1 d G U . . .
C241 C 1.2424(10) -0.4966(7) 0.7889(5) 0.074(9) Uani 1 1 d G U . . .
H241 H 1.2776 -0.5371 0.7923 0.088 Uiso 1 1 calc R U . . .
C242 C 1.2522(8) -0.4459(7) 0.7565(4) 0.073(9) Uani 1 1 d G U . . .
C243 C 1.1996(7) -0.3854(7) 0.7513(4) 0.069(8) Uani 1 1 d G U . . .
N244 N 1.2093(6) -0.3346(6) 0.7189(4) 0.057(7) Uani 1 1 d G U . . .
C245 C 1.2717(7) -0.3445(7) 0.6917(4) 0.062(8) Uani 1 1 d G U . . .
C246 C 1.3243(9) -0.4050(8) 0.6969(5) 0.062(8) Uani 1 1 d G U . . .
H246 H 1.3661 -0.4116 0.6787 0.074 Uiso 1 1 calc R U . . .
C247 C 1.3145(9) -0.4557(7) 0.7293(5) 0.064(8) Uani 1 1 d G U . . .
N248 N 1.1428(6) -0.1201(6) 0.6463(4) 0.063(8) Uani 1 1 d G U . . .
C249 C 1.1965(7) -0.1696(7) 0.6310(4) 0.064(8) Uani 1 1 d G U . . .
C250 C 1.2273(9) -0.1562(8) 0.5923(4) 0.069(9) Uani 1 1 d G U . . .
H250 H 1.2632 -0.1893 0.5821 0.082 Uiso 1 1 calc R U . . .
C251 C 1.2045(10) -0.0933(8) 0.5687(4) 0.065(9) Uani 1 1 d G U . . .
H251 H 1.2251 -0.0843 0.5427 0.078 Uiso 1 1 calc R U . . .
C252 C 1.1508(9) -0.0438(7) 0.5839(4) 0.064(8) Uani 1 1 d G U . . .
C253 C 1.1200(7) -0.0572(6) 0.6227(4) 0.060(8) Uani 1 1 d G U . . .
N254 N 1.0663(9) -0.0077(7) 0.6380(5) 0.058(7) Uani 1 1 d G U . . .
C255 C 1.0435(10) 0.0552(7) 0.6144(6) 0.061(8) Uani 1 1 d G U . . .
C256 C 1.0743(10) 0.0686(7) 0.5756(5) 0.075(9) Uani 1 1 d G U . . .
H256 H 1.0590 0.1107 0.5599 0.090 Uiso 1 1 calc R U . . .
C257 C 1.1280(10) 0.0191(7) 0.5604(5) 0.066(8) Uani 1 1 d G U . . .
C258 C -0.147(2) 0.326(3) 0.4389(13) 0.063(9) Uani 1 1 d . U . . .
H25A H -0.2000 0.3137 0.4362 0.076 Uiso 1 1 calc R U . . .
H25B H -0.1427 0.3383 0.4656 0.076 Uiso 1 1 calc R U . . .
N258 N 0.9015(11) 0.0588(11) 0.7307(6) 0.069(8) Uani 1 1 d G U . . .
C259 C 0.9085(13) 0.1041(14) 0.6953(5) 0.068(8) Uani 1 1 d G U . . .
C260 C 0.8666(14) 0.1699(13) 0.6912(6) 0.063(9) Uani 1 1 d G U . . .
H260 H 0.8712 0.2002 0.6676 0.076 Uiso 1 1 calc R U . . .
C261 C 0.8177(12) 0.1905(10) 0.7225(6) 0.062(8) Uani 1 1 d G U . . .
H261 H 0.7897 0.2345 0.7197 0.074 Uiso 1 1 calc R U . . .
C262 C 0.8108(9) 0.1452(9) 0.7578(5) 0.065(8) Uani 1 1 d G U . . .
C263 C 0.8527(8) 0.0794(9) 0.7619(5) 0.071(8) Uani 1 1 d G U . . .
N264 N 0.8457(12) 0.0342(10) 0.7972(5) 0.061(8) Uani 1 1 d G U . . .
C265 C 0.7968(13) 0.0547(13) 0.8284(5) 0.064(8) Uani 1 1 d G U . . .
C266 C 0.7549(13) 0.1206(14) 0.8243(6) 0.063(8) Uani 1 1 d G U . . .
H266 H 0.7222 0.1343 0.8452 0.076 Uiso 1 1 calc R U . . .
C267 C 0.7619(12) 0.1658(11) 0.7890(7) 0.064(7) Uani 1 1 d G U . . .
N268 N 0.9283(19) -0.154(2) 0.8774(10) 0.055(7) Uani 1 1 d . U . . .
C268 C 0.688(2) 0.007(3) 0.7474(14) 0.053(8) Uani 1 1 d . U . . .
C269 C 0.859(2) -0.115(3) 0.8893(14) 0.061(8) Uani 1 1 d . U . . .
C270 C 0.817(2) -0.130(3) 0.9212(13) 0.063(9) Uani 1 1 d . U . . .
H270 H 0.7705 -0.1025 0.9272 0.075 Uiso 1 1 calc R U . . .
C271 C 0.849(3) -0.193(3) 0.9478(14) 0.067(10) Uani 1 1 d . U . . .
H271 H 0.8227 -0.2063 0.9719 0.080 Uiso 1 1 calc R U . . .
C272 C 0.912(3) -0.229(3) 0.9375(15) 0.070(10) Uani 1 1 d . U . . .
H272 H 0.9292 -0.2707 0.9533 0.084 Uiso 1 1 calc R U . . .
C273 C 0.954(3) -0.208(3) 0.9034(15) 0.067(9) Uani 1 1 d . U . . .
N274 N 1.1630(10) -0.2698(12) 0.8541(7) 0.065(8) Uani 1 1 d G U . . .
C275 C 1.1491(12) -0.3196(14) 0.8863(7) 0.077(9) Uani 1 1 d G U . . .
C276 C 1.2043(15) -0.3778(13) 0.8955(7) 0.081(11) Uani 1 1 d G U . . .
H276 H 1.1950 -0.4111 0.9171 0.097 Uiso 1 1 calc R U . . .
C277 C 1.2734(14) -0.3862(11) 0.8725(7) 0.073(9) Uani 1 1 d G U . . .
C278 C 1.2872(9) -0.3364(10) 0.8403(5) 0.070(9) Uani 1 1 d G U . . .
C279 C 1.2320(9) -0.2782(10) 0.8311(5) 0.069(9) Uani 1 1 d G U . . .
C280 C 1.2459(12) -0.2284(11) 0.7989(6) 0.061(8) Uani 1 1 d G U . . .
C281 C 1.3150(14) -0.2368(13) 0.7759(6) 0.068(10) Uani 1 1 d G U . . .
H281 H 1.3242 -0.2035 0.7543 0.081 Uiso 1 1 calc R U . . .
C282 C 1.3702(12) -0.2949(15) 0.7851(7) 0.065(10) Uani 1 1 d G U . . .
H282 H 1.4164 -0.3005 0.7697 0.078 Uiso 1 1 calc R U . . .
C283 C 1.3563(11) -0.3447(13) 0.8173(7) 0.077(10) Uani 1 1 d G U . . .
H283 H 1.3932 -0.3836 0.8235 0.092 Uiso 1 1 calc R U . . .
N284 N 1.1263(12) -0.0606(10) 0.8311(6) 0.069(9) Uani 1 1 d G U . . .
C285 C 1.1473(14) -0.0444(13) 0.7908(7) 0.076(9) Uani 1 1 d G U . . .
C286 C 1.1136(16) 0.0169(14) 0.7686(5) 0.080(10) Uani 1 1 d G U . . .
H286 H 1.1277 0.0277 0.7417 0.096 Uiso 1 1 calc R U . . .
C287 C 1.0589(15) 0.0619(12) 0.7868(5) 0.072(9) Uani 1 1 d G U . . .
C288 C 1.0379(10) 0.0457(9) 0.8271(5) 0.057(8) Uani 1 1 d DG U . . .
C289 C 1.0716(9) -0.0156(9) 0.8492(5) 0.063(8) Uani 1 1 d G U . . .
C290 C 1.0506(14) -0.0318(12) 0.8896(5) 0.065(8) Uani 1 1 d G U . . .
C291 C 0.9959(15) 0.0132(14) 0.9077(6) 0.076(10) Uani 1 1 d G U . . .
H291 H 0.9819 0.0024 0.9347 0.092 Uiso 1 1 calc R U . . .
C292 C 0.9622(15) 0.0745(13) 0.8856(7) 0.079(11) Uani 1 1 d G U . . .
H292 H 0.9256 0.1046 0.8977 0.095 Uiso 1 1 calc R U . . .
C293 C 0.9832(14) 0.0907(11) 0.8453(7) 0.074(10) Uani 1 1 d G U . . .
H293 H 0.9607 0.1317 0.8304 0.088 Uiso 1 1 calc R U . . .
N294 N 1.2203(12) -0.1852(10) 0.9384(7) 0.070(8) Uani 1 1 d G U . . .
C295 C 1.1492(11) -0.1920(12) 0.9592(8) 0.064(8) Uani 1 1 d G U . . .
C296 C 1.1404(10) -0.2522(14) 0.9850(8) 0.068(9) Uani 1 1 d G U . . .
H296 H 1.0929 -0.2567 0.9989 0.082 Uiso 1 1 calc R U . . .
C297 C 1.2027(12) -0.3056(12) 0.9899(8) 0.066(8) Uani 1 1 d G U . . .
C298 C 1.2738(10) -0.2988(9) 0.9691(6) 0.076(9) Uani 1 1 d G U . . .
C299 C 1.2826(10) -0.2386(9) 0.9433(5) 0.065(8) Uani 1 1 d G U . . .
C300 C 1.3536(12) -0.2318(13) 0.9225(7) 0.068(8) Uani 1 1 d G U . . .
C301 C 1.4159(11) -0.2852(15) 0.9275(8) 0.079(10) Uani 1 1 d G U . . .
H301 H 1.4635 -0.2806 0.9136 0.095 Uiso 1 1 calc R U . . .
C302 C 1.4071(12) -0.3454(14) 0.9533(8) 0.074(10) Uani 1 1 d G U . . .
H302 H 1.4488 -0.3811 0.9566 0.089 Uiso 1 1 calc R U . . .
C303 C 1.3361(13) -0.3522(11) 0.9741(8) 0.070(10) Uani 1 1 d G U . . .
H303 H 1.3302 -0.3925 0.9914 0.084 Uiso 1 1 calc R U . . .
C310 C 0.315(2) -0.010(3) 0.6308(14) 0.079(10) Uani 1 1 d . U . . .
H31A H 0.3519 -0.0187 0.6530 0.095 Uiso 1 1 calc R U . . .
H31B H 0.2711 -0.0362 0.6386 0.095 Uiso 1 1 calc R U . . .
C316 C 1.241(3) -0.672(3) 0.6193(15) 0.088(14) Uani 1 1 d . U . . .
H31C H 1.2245 -0.6247 0.6080 0.132 Uiso 1 1 calc R U . . .
H31D H 1.1958 -0.6939 0.6280 0.132 Uiso 1 1 calc R U . . .
H31E H 1.2704 -0.6953 0.5993 0.132 Uiso 1 1 calc R U . . .
C326 C 0.776(2) 0.166(3) 0.5641(13) 0.066(10) Uani 1 1 d . U . . .
H32A H 0.7634 0.1519 0.5386 0.080 Uiso 1 1 calc R U . . .
H32B H 0.8291 0.1786 0.5621 0.080 Uiso 1 1 calc R U . . .
C327 C -0.420(3) 0.904(3) 0.1676(14) 0.068(9) Uani 1 1 d . U . . .
C340 C -0.604(3) 1.117(2) 0.3203(14) 0.065(9) Uani 1 1 d . U . . .
H34B H -0.5564 1.1386 0.3154 0.078 Uiso 1 1 calc R U . . .
H34C H -0.6318 1.1211 0.2949 0.078 Uiso 1 1 calc R U . . .
C346 C 0.568(2) -0.067(3) 0.6431(13) 0.055(9) Uani 1 1 d . U . . .
C348 C -0.384(3) 0.490(3) 0.5427(13) 0.082(10) Uani 1 1 d . U . . .
H34D H -0.3891 0.4455 0.5578 0.098 Uiso 1 1 calc R U . . .
H34E H -0.4373 0.5131 0.5359 0.098 Uiso 1 1 calc R U . . .
C362 C 0.318(3) 0.495(2) 0.3684(14) 0.078(10) Uani 1 1 d D U . . .
H36A H 0.3531 0.5262 0.3556 0.094 Uiso 1 1 calc R U . . .
H36B H 0.2755 0.4921 0.3502 0.094 Uiso 1 1 calc R U . . .
C364 C 0.014(2) 0.999(2) 0.0621(12) 0.071(10) Uani 1 1 d D U . . .
H36C H 0.0172 0.9572 0.0496 0.085 Uiso 1 1 calc R U . . .
H36D H 0.0628 0.9978 0.0765 0.085 Uiso 1 1 calc R U . . .
C367 C -0.153(3) 0.492(3) 0.1361(15) 0.069(9) Uani 1 1 d . U . . .
C368 C 0.622(3) -0.515(2) 0.9420(12) 0.070(10) Uani 1 1 d . U . . .
H36E H 0.6148 -0.4704 0.9519 0.084 Uiso 1 1 calc R U . . .
H36F H 0.5740 -0.5194 0.9284 0.084 Uiso 1 1 calc R U . . .
C377 C -0.344(3) 0.397(3) 0.3641(14) 0.069(9) Uani 1 1 d . U . . .
C386 C 0.809(3) -0.312(3) 0.6161(15) 0.068(9) Uani 1 1 d . U . . .
C393 C 0.728(3) 0.248(3) 0.6144(15) 0.094(16) Uani 1 1 d . U . . .
H39A H 0.6880 0.2869 0.6165 0.142 Uiso 1 1 calc R U . . .
H39B H 0.7794 0.2624 0.6165 0.142 Uiso 1 1 calc R U . . .
H39C H 0.7206 0.2118 0.6357 0.142 Uiso 1 1 calc R U . . .
C394 C 1.313(3) -0.486(2) 0.9141(15) 0.075(10) Uani 1 1 d . U . . .
H39D H 1.2675 -0.5082 0.9090 0.090 Uiso 1 1 calc R U . . .
H39E H 1.3017 -0.4636 0.9378 0.090 Uiso 1 1 calc R U . . .
C400 C -0.436(2) 0.792(3) 0.0980(14) 0.058(9) Uani 1 1 d . U . . .
C401 C -0.058(3) 0.487(3) 0.2539(15) 0.064(9) Uani 1 1 d . U . . .
C402 C -0.411(2) 0.723(3) 0.4311(14) 0.068(9) Uani 1 1 d . U . . .
C405 C 0.055(2) 0.793(2) 0.1800(12) 0.045(7) Uani 1 1 d . U . . .
C406 C 0.065(3) 0.554(3) 0.3638(14) 0.063(9) Uani 1 1 d . U . . .
C407 C 1.114(3) -0.378(2) 1.0299(14) 0.061(9) Uani 1 1 d . U . . .
H40A H 1.1063 -0.3598 1.0552 0.073 Uiso 1 1 calc R U . . .
H40B H 1.0736 -0.3553 1.0112 0.073 Uiso 1 1 calc R U . . .
C408 C 1.114(3) -0.451(3) 1.0357(15) 0.073(10) Uani 1 1 d . U . . .
H408 H 1.1476 -0.4674 1.0591 0.088 Uiso 1 1 calc R U . . .
C409 C 1.372(3) -0.597(2) 0.9624(14) 0.080(12) Uani 1 1 d . U . . .
H40C H 1.4178 -0.6294 0.9708 0.120 Uiso 1 1 calc R U . . .
H40D H 1.3299 -0.6224 0.9564 0.120 Uiso 1 1 calc R U . . .
H40E H 1.3550 -0.5708 0.9836 0.120 Uiso 1 1 calc R U . . .
C410 C 0.796(3) 0.000(3) 0.8618(14) 0.074(9) Uani 1 1 d . U . . .
C411 C 1.089(3) -0.129(3) 0.9447(17) 0.070(9) Uani 1 1 d . U . . .
N412 N 1.094(2) -0.0978(19) 0.9086(12) 0.065(8) Uani 1 1 d . U . . .
H412 H 1.1283 -0.1180 0.8933 0.078 Uiso 1 1 calc R U . . .
C413 C -0.676(2) 0.989(3) 0.0881(14) 0.079(10) Uani 1 1 d . U . . .
H41B H -0.6335 1.0135 0.0949 0.095 Uiso 1 1 calc R U . . .
H41C H -0.6616 0.9690 0.0638 0.095 Uiso 1 1 calc R U . . .
C414 C -0.093(2) 0.204(2) 0.4662(13) 0.064(12) Uani 1 1 d . U . . .
H41D H -0.0538 0.1659 0.4635 0.095 Uiso 1 1 calc R U . . .
H41E H -0.1450 0.1910 0.4647 0.095 Uiso 1 1 calc R U . . .
H41F H -0.0875 0.2197 0.4918 0.095 Uiso 1 1 calc R U . . .
C415 C 1.011(2) -0.518(2) 0.7673(12) 0.049(8) Uani 1 1 d . U . . .
C416 C 1.419(3) -0.526(3) 0.7012(16) 0.107(13) Uani 1 1 d . U . . .
H41G H 1.4539 -0.4908 0.6977 0.128 Uiso 1 1 calc R U . . .
H41H H 1.3920 -0.5250 0.6760 0.128 Uiso 1 1 calc R U . . .
C417 C 1.244(3) -0.636(2) 0.6893(14) 0.075(10) Uani 1 1 d . U . . .
H41I H 1.1973 -0.6590 0.6967 0.090 Uiso 1 1 calc R U . . .
H41J H 1.2745 -0.6370 0.7133 0.090 Uiso 1 1 calc R U . . .
C418 C 1.0615(19) -0.224(2) 0.5708(12) 0.042(7) Uani 1 1 d . U . . .
N419 N 0.9501(18) -0.4725(17) 0.7775(9) 0.045(7) Uani 1 1 d . U . . .
H419 H 0.9479 -0.4331 0.7626 0.054 Uiso 1 1 calc R U . . .
C420 C 1.073(3) -0.311(3) 0.9078(16) 0.065(9) Uani 1 1 d . U . . .
C421 C -0.515(3) 0.980(3) -0.0004(15) 0.101(17) Uani 1 1 d . U . . .
H42A H -0.5188 1.0292 -0.0074 0.152 Uiso 1 1 calc R U . . .
H42B H -0.4828 0.9657 0.0230 0.152 Uiso 1 1 calc R U . . .
H42C H -0.5673 0.9673 0.0053 0.152 Uiso 1 1 calc R U . . .
C422 C 1.056(2) -0.405(3) 0.8377(14) 0.050(8) Uani 1 1 d . U . . .
C423 C 1.199(3) -0.101(3) 0.7750(14) 0.057(8) Uani 1 1 d . U . . .
C424 C 1.264(3) -0.285(3) 0.6562(15) 0.063(9) Uani 1 1 d . U . . .
C425 C 0.166(2) 0.744(2) 0.3360(14) 0.056(8) Uani 1 1 d . U . . .
N426 N 0.7805(19) -0.0290(19) 0.6963(11) 0.059(8) Uani 1 1 d . U . . .
H426 H 0.8311 -0.0361 0.6990 0.070 Uiso 1 1 calc R U . . .
C426 C -0.083(2) 0.263(2) 0.4324(12) 0.055(9) Uani 1 1 d . U . . .
H42D H -0.0299 0.2771 0.4348 0.066 Uiso 1 1 calc R U . . .
C427 C 1.033(3) -0.473(2) 1.0496(12) 0.054(11) Uani 1 1 d . U . . .
H42E H 1.0357 -0.5218 1.0528 0.080 Uiso 1 1 calc R U . . .
H42F H 0.9935 -0.4526 1.0297 0.080 Uiso 1 1 calc R U . . .
H42G H 1.0179 -0.4566 1.0748 0.080 Uiso 1 1 calc R U . . .
C428 C 0.747(3) 0.000(3) 0.6597(14) 0.060(9) Uani 1 1 d . U . . .
N429 N -0.5273(9) 0.7559(12) 0.1493(7) 0.061(7) Uani 1 1 d G U . . .
C430 C -0.5113(11) 0.8058(14) 0.1176(7) 0.069(9) Uani 1 1 d G U . . .
C431 C -0.5644(13) 0.8654(13) 0.1086(6) 0.067(9) Uani 1 1 d G U . . .
H431 H -0.5537 0.8988 0.0874 0.081 Uiso 1 1 calc R U . . .
C432 C -0.6334(12) 0.8753(11) 0.1315(7) 0.055(7) Uani 1 1 d G U . . .
C433 C -0.6494(9) 0.8255(10) 0.1633(5) 0.063(8) Uani 1 1 d G U . . .
C434 C -0.5963(9) 0.7658(10) 0.1722(5) 0.064(8) Uani 1 1 d G U . . .
C435 C -0.6123(13) 0.7160(11) 0.2040(6) 0.059(8) Uani 1 1 d G U . . .
C436 C -0.6813(14) 0.7258(14) 0.2268(7) 0.079(10) Uani 1 1 d G U . . .
H436 H -0.6920 0.6925 0.2481 0.095 Uiso 1 1 calc R U . . .
C437 C -0.7344(12) 0.7855(15) 0.2179(7) 0.076(10) Uani 1 1 d G U . . .
H437 H -0.7806 0.7921 0.2332 0.092 Uiso 1 1 calc R U . . .
C438 C -0.7184(10) 0.8353(13) 0.1861(7) 0.074(9) Uani 1 1 d G U . . .
H438 H -0.7539 0.8753 0.1801 0.089 Uiso 1 1 calc R U . . .
C439 C -0.748(3) 1.035(3) 0.0828(15) 0.088(11) Uani 1 1 d . U . . .
H439 H -0.7880 1.0108 0.0721 0.106 Uiso 1 1 calc R U . . .
C440 C 0.982(2) 0.093(3) 0.6299(13) 0.062(9) Uani 1 1 d . U . . .
C441 C 0.721(3) 0.223(3) 0.5721(14) 0.084(11) Uani 1 1 d . U . . .
H441 H 0.6683 0.2083 0.5715 0.100 Uiso 1 1 calc R U . . .
C442 C -0.505(3) 0.389(3) 0.5045(14) 0.091(11) Uani 1 1 d . U . . .
H44A H -0.5152 0.3548 0.4881 0.109 Uiso 1 1 calc R U . . .
H44B H -0.4498 0.3813 0.5115 0.109 Uiso 1 1 calc R U . . .
C446 C -0.558(3) 1.096(3) 0.1636(16) 0.093(10) Uani 1 1 d . U . . .
H44C H -0.5481 1.1038 0.1909 0.111 Uiso 1 1 calc R U . . .
H44D H -0.6146 1.1058 0.1588 0.111 Uiso 1 1 calc R U . . .
C448 C -0.174(3) 0.803(3) 0.3888(17) 0.081(10) Uani 1 1 d . U . . .
C449 C 1.393(3) -0.547(3) 0.9232(16) 0.091(12) Uani 1 1 d . U . . .
H449 H 1.4388 -0.5252 0.9288 0.109 Uiso 1 1 calc R U . . .
C451 C 0.724(3) 0.282(3) 0.5388(14) 0.075(13) Uani 1 1 d . U . . .
H45A H 0.6861 0.3204 0.5445 0.112 Uiso 1 1 calc R U . . .
H45B H 0.7114 0.2688 0.5137 0.112 Uiso 1 1 calc R U . . .
H45C H 0.7761 0.2961 0.5371 0.112 Uiso 1 1 calc R U . . .
C452 C -0.239(4) 1.136(3) 0.340(2) 0.15(2) Uani 1 1 d D U . . .
H45D H -0.2145 1.1449 0.3639 0.226 Uiso 1 1 calc R U . . .
H45E H -0.2925 1.1276 0.3462 0.226 Uiso 1 1 calc R U . . .
H45F H -0.2382 1.1745 0.3194 0.226 Uiso 1 1 calc R U . . .
C456 C 1.296(3) -0.673(3) 0.6563(15) 0.079(11) Uani 1 1 d . U . . .
H456 H 1.3399 -0.6466 0.6477 0.095 Uiso 1 1 calc R U . . .
C458 C 0.971(3) -0.044(3) 0.4379(14) 0.080(10) Uani 1 1 d . U . . .
H458 H 0.9555 -0.0856 0.4546 0.096 Uiso 1 1 calc R U . . .
C459 C 0.282(3) 0.071(3) 0.6225(15) 0.083(11) Uani 1 1 d . U . . .
H459 H 0.2444 0.0763 0.6005 0.099 Uiso 1 1 calc R U . . .
C460 C -0.436(2) 0.346(3) 0.2678(15) 0.083(10) Uani 1 1 d . U . . .
H46A H -0.4929 0.3547 0.2647 0.099 Uiso 1 1 calc R U . . .
H46B H -0.4210 0.3740 0.2874 0.099 Uiso 1 1 calc R U . . .
C462 C -0.693(3) 1.229(2) 0.3253(15) 0.088(16) Uani 1 1 d . U . . .
H46C H -0.7249 1.2541 0.3438 0.132 Uiso 1 1 calc R U . . .
H46D H -0.7261 1.2225 0.3036 0.132 Uiso 1 1 calc R U . . .
H46E H -0.6511 1.2538 0.3146 0.132 Uiso 1 1 calc R U . . .
C463 C 0.830(3) -0.587(3) 0.6767(17) 0.111(12) Uani 1 1 d . U . . .
H463 H 0.8149 -0.5530 0.6531 0.133 Uiso 1 1 calc R U . . .
C464 C -0.410(3) 0.273(3) 0.2808(16) 0.091(11) Uani 1 1 d . U . . .
H464 H -0.3517 0.2677 0.2805 0.109 Uiso 1 1 calc R U . . .
C469 C 1.018(3) -0.009(3) 0.4631(14) 0.073(9) Uani 1 1 d . U . . .
H46F H 1.0319 0.0328 0.4471 0.087 Uiso 1 1 calc R U . . .
H46G H 1.0670 -0.0385 0.4705 0.087 Uiso 1 1 calc R U . . .
C470 C -0.089(3) 0.245(3) 0.3924(13) 0.073(13) Uani 1 1 d . U . . .
H47A H -0.0770 0.2821 0.3725 0.110 Uiso 1 1 calc R U . . .
H47B H -0.1420 0.2353 0.3885 0.110 Uiso 1 1 calc R U . . .
H47C H -0.0522 0.2044 0.3895 0.110 Uiso 1 1 calc R U . . .
C471 C 1.044(3) 0.230(2) 0.7244(16) 0.078(10) Uani 1 1 d . U . . .
H471 H 0.9855 0.2380 0.7245 0.093 Uiso 1 1 calc R U . . .
C473 C 1.072(3) 0.158(2) 0.7312(13) 0.066(9) Uani 1 1 d . U . . .
H47D H 1.1296 0.1509 0.7330 0.079 Uiso 1 1 calc R U . . .
H47E H 1.0573 0.1355 0.7092 0.079 Uiso 1 1 calc R U . . .
C476 C 0.335(3) 0.117(3) 0.6101(17) 0.097(13) Uani 1 1 d . U . . .
H47F H 0.3071 0.1624 0.6039 0.146 Uiso 1 1 calc R U . . .
H47G H 0.3632 0.1039 0.5865 0.146 Uiso 1 1 calc R U . . .
H47H H 0.3722 0.1162 0.6312 0.146 Uiso 1 1 calc R U . . .
C477 C -0.313(3) 0.968(3) 0.0832(16) 0.074(10) Uani 1 1 d . U . . .
C478 C 1.189(3) -0.613(2) 0.8460(14) 0.070(9) Uani 1 1 d . U . . .
H47I H 1.1780 -0.6245 0.8198 0.084 Uiso 1 1 calc R U . . .
H47J H 1.2456 -0.6246 0.8506 0.084 Uiso 1 1 calc R U . . .
C482 C 0.951(3) -0.469(3) 0.9245(16) 0.073(9) Uani 1 1 d . U . . .
C483 C 1.145(2) -0.505(2) 1.0025(12) 0.067(12) Uani 1 1 d . U . . .
H48A H 1.1410 -0.5517 1.0146 0.101 Uiso 1 1 calc R U . . .
H48B H 1.1992 -0.5009 0.9950 0.101 Uiso 1 1 calc R U . . .
H48C H 1.1126 -0.4942 0.9789 0.101 Uiso 1 1 calc R U . . .
C486 C 1.466(4) -0.594(4) 0.7120(18) 0.138(16) Uani 1 1 d . U . . .
H486 H 1.4295 -0.6250 0.7052 0.166 Uiso 1 1 calc R U . . .
C487 C -0.394(3) 0.958(3) -0.0458(15) 0.085(14) Uani 1 1 d . U . . .
H48D H -0.3917 1.0064 -0.0551 0.127 Uiso 1 1 calc R U . . .
H48E H -0.3751 0.9319 -0.0669 0.127 Uiso 1 1 calc R U . . .
H48F H -0.3602 0.9442 -0.0227 0.127 Uiso 1 1 calc R U . . .
C490 C 1.533(4) -0.607(4) 0.684(2) 0.21(3) Uani 1 1 d . U . . .
H49A H 1.5139 -0.6110 0.6583 0.317 Uiso 1 1 calc R U . . .
H49B H 1.5653 -0.6492 0.6948 0.317 Uiso 1 1 calc R U . . .
H49C H 1.5646 -0.5697 0.6820 0.317 Uiso 1 1 calc R U . . .
C492 C -0.611(3) 1.165(3) 0.3856(15) 0.085(15) Uani 1 1 d . U . . .
H49D H -0.6466 1.1898 0.4027 0.128 Uiso 1 1 calc R U . . .
H49E H -0.5689 1.1916 0.3764 0.128 Uiso 1 1 calc R U . . .
H49F H -0.5887 1.1218 0.4005 0.128 Uiso 1 1 calc R U . . .
C495 C 0.362(3) 0.423(2) 0.3838(17) 0.095(12) Uani 1 1 d D U . . .
H495 H 0.4021 0.4251 0.4040 0.113 Uiso 1 1 calc R U . . .
C496 C 1.327(3) -0.741(3) 0.6746(14) 0.076(13) Uani 1 1 d . U . . .
H49G H 1.3602 -0.7371 0.6968 0.113 Uiso 1 1 calc R U . . .
H49H H 1.3580 -0.7640 0.6551 0.113 Uiso 1 1 calc R U . . .
H49I H 1.2843 -0.7657 0.6843 0.113 Uiso 1 1 calc R U . . .
C497 C 0.675(3) 0.261(2) 0.8173(15) 0.083(9) Uani 1 1 d D U . . .
H49J H 0.6951 0.2424 0.8439 0.099 Uiso 1 1 calc R U . . .
H49K H 0.6200 0.2528 0.8160 0.099 Uiso 1 1 calc R U . . .
C501 C 0.624(4) 0.376(3) 0.8345(17) 0.130(18) Uani 1 1 d D U . . .
H50A H 0.6219 0.4248 0.8274 0.195 Uiso 1 1 calc R U . . .
H50B H 0.6410 0.3628 0.8619 0.195 Uiso 1 1 calc R U . . .
H50C H 0.5727 0.3625 0.8316 0.195 Uiso 1 1 calc R U . . .
C503 C 0.003(2) 1.061(2) 0.0306(13) 0.076(10) Uani 1 1 d D U . . .
H503 H -0.0443 1.0565 0.0156 0.091 Uiso 1 1 calc R U . . .
C506 C 0.603(3) 0.083(2) 0.5043(12) 0.094(11) Uani 1 1 d D U . . .
H50D H 0.6053 0.1037 0.5288 0.113 Uiso 1 1 calc R U . . .
H50E H 0.5506 0.0697 0.5030 0.113 Uiso 1 1 calc R U . . .
C508 C 1.079(4) 0.256(2) 0.6799(17) 0.126(19) Uani 1 1 d . U . . .
H50F H 1.0583 0.3036 0.6715 0.189 Uiso 1 1 calc R U . . .
H50G H 1.0648 0.2284 0.6609 0.189 Uiso 1 1 calc R U . . .
H50H H 1.1361 0.2525 0.6811 0.189 Uiso 1 1 calc R U . . .
C509 C 1.140(3) 0.099(3) 0.5015(15) 0.083(11) Uani 1 1 d . U . . .
H50I H 1.1521 0.1338 0.5175 0.099 Uiso 1 1 calc R U . . .
H50J H 1.0846 0.1082 0.4943 0.099 Uiso 1 1 calc R U . . .
C512 C 1.191(2) 0.098(3) 0.4656(16) 0.095(12) Uani 1 1 d . U . . .
H512 H 1.1863 0.0602 0.4506 0.114 Uiso 1 1 calc R U . . .
C514 C -0.554(3) 0.381(3) 0.5425(15) 0.092(12) Uani 1 1 d . U . . .
H514 H -0.5372 0.4124 0.5595 0.110 Uiso 1 1 calc R U . . .
C516 C 1.150(3) -0.649(3) 0.8740(15) 0.080(10) Uani 1 1 d . U . . .
H516 H 1.0932 -0.6383 0.8681 0.096 Uiso 1 1 calc R U . . .
C518 C -0.656(3) 1.151(2) 0.3494(15) 0.073(10) Uani 1 1 d . U . . .
H518 H -0.6984 1.1242 0.3585 0.087 Uiso 1 1 calc R U . . .
C520 C -0.228(2) 1.044(2) 0.2917(12) 0.077(9) Uani 1 1 d D U . . .
H52A H -0.2732 1.0216 0.3017 0.093 Uiso 1 1 calc R U . . .
H52B H -0.2462 1.0820 0.2709 0.093 Uiso 1 1 calc R U . . .
C521 C -0.038(3) 0.154(2) 0.1939(16) 0.133(15) Uani 1 1 d D U . . .
H521 H -0.0159 0.1369 0.2206 0.159 Uiso 1 1 calc R U . . .
C524 C -0.039(3) 0.232(2) 0.1864(12) 0.104(12) Uani 1 1 d D U . . .
H52C H 0.0143 0.2437 0.1844 0.125 Uiso 1 1 calc R U . . .
H52D H -0.0666 0.2512 0.1615 0.125 Uiso 1 1 calc R U . . .
C527 C -0.435(2) 0.246(3) 0.3247(14) 0.107(16) Uani 1 1 d . U . . .
H52E H -0.4206 0.1965 0.3297 0.160 Uiso 1 1 calc R U . . .
H52F H -0.4916 0.2561 0.3277 0.160 Uiso 1 1 calc R U . . .
H52G H -0.4091 0.2670 0.3435 0.160 Uiso 1 1 calc R U . . .
C528 C 0.773(2) 0.351(3) 0.8060(17) 0.131(18) Uani 1 1 d . U . . .
H52H H 0.8003 0.3288 0.7851 0.197 Uiso 1 1 calc R U . . .
H52I H 0.7960 0.3325 0.8316 0.197 Uiso 1 1 calc R U . . .
H52J H 0.7768 0.3998 0.8007 0.197 Uiso 1 1 calc R U . . .
C529 C -0.508(3) 1.146(3) 0.1300(16) 0.093(11) Uani 1 1 d . U . . .
H529 H -0.4516 1.1309 0.1351 0.112 Uiso 1 1 calc R U . . .
C531 C 0.637(3) -0.570(3) 0.9755(13) 0.085(11) Uani 1 1 d . U . . .
H531 H 0.6886 -0.5716 0.9883 0.102 Uiso 1 1 calc R U . . .
C532 C 0.688(3) 0.158(3) 0.4437(19) 0.20(3) Uani 1 1 d D U . . .
H53A H 0.7285 0.1189 0.4445 0.298 Uiso 1 1 calc R U . . .
H53B H 0.7088 0.1939 0.4551 0.298 Uiso 1 1 calc R U . . .
H53C H 0.6738 0.1744 0.4162 0.298 Uiso 1 1 calc R U . . .
C533 C -0.193(3) 1.073(3) 0.3258(14) 0.094(11) Uani 1 1 d D U . . .
H533 H -0.1794 1.0364 0.3485 0.113 Uiso 1 1 calc R U . . .
C534 C 1.278(2) 0.099(3) 0.4809(16) 0.12(2) Uani 1 1 d . U . . .
H53D H 1.3146 0.0983 0.4585 0.185 Uiso 1 1 calc R U . . .
H53E H 1.2921 0.0595 0.5006 0.185 Uiso 1 1 calc R U . . .
H53F H 1.2800 0.1402 0.4928 0.185 Uiso 1 1 calc R U . . .
C535 C -0.435(4) 0.226(3) 0.2484(17) 0.118(17) Uani 1 1 d . U . . .
H53G H -0.4121 0.1794 0.2559 0.177 Uiso 1 1 calc R U . . .
H53H H -0.4161 0.2434 0.2221 0.177 Uiso 1 1 calc R U . . .
H53I H -0.4917 0.2289 0.2482 0.177 Uiso 1 1 calc R U . . .
C536 C 0.683(2) 0.340(2) 0.8067(14) 0.082(10) Uani 1 1 d D U . . .
H536 H 0.6637 0.3544 0.7792 0.098 Uiso 1 1 calc R U . . .
C539 C 1.025(4) -0.068(3) 0.4017(15) 0.134(18) Uani 1 1 d . U . . .
H53J H 0.9938 -0.0887 0.3845 0.201 Uiso 1 1 calc R U . . .
H53K H 1.0683 -0.1009 0.4122 0.201 Uiso 1 1 calc R U . . .
H53L H 1.0445 -0.0287 0.3866 0.201 Uiso 1 1 calc R U . . .
C540 C 0.028(3) 0.366(3) 0.5392(16) 0.102(13) Uani 1 1 d . U . . .
H540 H 0.0380 0.3966 0.5584 0.122 Uiso 1 1 calc R U . . .
C542 C -0.120(3) 0.131(3) 0.1926(19) 0.147(19) Uani 1 1 d D U . . .
H54A H -0.1153 0.0818 0.1965 0.220 Uiso 1 1 calc R U . . .
H54B H -0.1437 0.1489 0.1669 0.220 Uiso 1 1 calc R U . . .
H54C H -0.1532 0.1486 0.2136 0.220 Uiso 1 1 calc R U . . .
C544 C 0.398(4) 0.394(3) 0.3473(19) 0.15(2) Uani 1 1 d . U . . .
H54D H 0.4234 0.3482 0.3553 0.223 Uiso 1 1 calc R U . . .
H54E H 0.4361 0.4224 0.3349 0.223 Uiso 1 1 calc R U . . .
H54F H 0.3568 0.3933 0.3285 0.223 Uiso 1 1 calc R U . . .
C546 C 0.026(3) 0.398(2) 0.4945(15) 0.094(12) Uani 1 1 d . U . . .
H54G H 0.0785 0.4072 0.4847 0.113 Uiso 1 1 calc R U . . .
H54H H 0.0051 0.3690 0.4776 0.113 Uiso 1 1 calc R U . . .
C547 C 0.072(3) 1.066(3) -0.0017(15) 0.098(15) Uani 1 1 d . U . . .
H54I H 0.0564 1.1026 -0.0232 0.147 Uiso 1 1 calc R U . . .
H54J H 0.0838 1.0234 -0.0124 0.147 Uiso 1 1 calc R U . . .
H54K H 0.1188 1.0758 0.0108 0.147 Uiso 1 1 calc R U . . .
C549 C 1.076(3) 0.266(3) 0.7545(17) 0.103(16) Uani 1 1 d . U . . .
H54L H 1.0558 0.3145 0.7495 0.155 Uiso 1 1 calc R U . . .
H54M H 1.1324 0.2605 0.7527 0.155 Uiso 1 1 calc R U . . .
H54N H 1.0593 0.2476 0.7810 0.155 Uiso 1 1 calc R U . . .
C551 C -0.344(3) 0.533(3) 0.5685(13) 0.102(12) Uani 1 1 d D U . . .
H551 H -0.3376 0.5792 0.5555 0.123 Uiso 1 1 calc R U . . .
C552 C -0.646(3) 0.405(3) 0.5352(15) 0.092(16) Uani 1 1 d . U . . .
H55A H -0.6745 0.4009 0.5605 0.138 Uiso 1 1 calc R U . . .
H55B H -0.6664 0.3764 0.5179 0.138 Uiso 1 1 calc R U . . .
H55C H -0.6541 0.4520 0.5226 0.138 Uiso 1 1 calc R U . . .
C553 C -0.523(3) 1.129(3) 0.0901(15) 0.105(15) Uani 1 1 d . U . . .
H55D H -0.5087 1.0810 0.0894 0.158 Uiso 1 1 calc R U . . .
H55E H -0.4927 1.1551 0.0703 0.158 Uiso 1 1 calc R U . . .
H55F H -0.5787 1.1415 0.0842 0.158 Uiso 1 1 calc R U . . .
O555 O -0.7249(17) 1.0009(18) 0.2747(9) 0.079(8) Uani 1 1 d . U . . .
C555 C -0.051(3) 0.334(3) 0.5458(12) 0.092(13) Uani 1 1 d . U . . .
H55G H -0.0559 0.3148 0.5737 0.138 Uiso 1 1 calc R U . . .
H55H H -0.0508 0.2980 0.5293 0.138 Uiso 1 1 calc R U . . .
H55I H -0.0950 0.3688 0.5387 0.138 Uiso 1 1 calc R U . . .
C564 C 1.160(3) -0.648(3) 0.9182(14) 0.097(15) Uani 1 1 d . U . . .
H56A H 1.1251 -0.6772 0.9333 0.145 Uiso 1 1 calc R U . . .
H56B H 1.1473 -0.6020 0.9241 0.145 Uiso 1 1 calc R U . . .
H56C H 1.2138 -0.6651 0.9255 0.145 Uiso 1 1 calc R U . . .
C565 C -0.268(3) 0.488(3) 0.5829(16) 0.15(2) Uani 1 1 d D U . . .
H56D H -0.2336 0.4813 0.5601 0.223 Uiso 1 1 calc R U . . .
H56E H -0.2799 0.4443 0.5962 0.223 Uiso 1 1 calc R U . . .
H56F H -0.2420 0.5105 0.6013 0.223 Uiso 1 1 calc R U . . .
C567 C -0.780(3) 1.060(3) 0.1225(16) 0.114(17) Uani 1 1 d . U . . .
H56G H -0.8259 1.0933 0.1170 0.171 Uiso 1 1 calc R U . . .
H56H H -0.7398 1.0804 0.1342 0.171 Uiso 1 1 calc R U . . .
H56I H -0.7939 1.0215 0.1411 0.171 Uiso 1 1 calc R U . . .
C569 C 0.753(3) -0.608(4) 0.692(2) 0.16(2) Uani 1 1 d . U . . .
H56J H 0.7217 -0.5706 0.7030 0.239 Uiso 1 1 calc R U . . .
H56K H 0.7618 -0.6470 0.7130 0.239 Uiso 1 1 calc R U . . .
H56L H 0.7243 -0.6208 0.6706 0.239 Uiso 1 1 calc R U . . .
C571 C 0.300(3) 0.380(3) 0.3997(19) 0.119(19) Uani 1 1 d . U . . .
H57A H 0.2756 0.3966 0.4231 0.179 Uiso 1 1 calc R U . . .
H57B H 0.3241 0.3331 0.4067 0.179 Uiso 1 1 calc R U . . .
H57C H 0.2611 0.3819 0.3794 0.179 Uiso 1 1 calc R U . . .
C572 C 1.411(4) -0.582(4) 0.8832(18) 0.15(2) Uani 1 1 d . U . . .
H57D H 1.4216 -0.5477 0.8612 0.231 Uiso 1 1 calc R U . . .
H57E H 1.3654 -0.6027 0.8769 0.231 Uiso 1 1 calc R U . . .
H57F H 1.4558 -0.6170 0.8873 0.231 Uiso 1 1 calc R U . . .
C573 C 0.554(3) 0.200(3) 0.4668(19) 0.13(2) Uani 1 1 d D U . . .
H57G H 0.5623 0.2321 0.4432 0.194 Uiso 1 1 calc R U . . .
H57H H 0.5580 0.2213 0.4904 0.194 Uiso 1 1 calc R U . . .
H57I H 0.5019 0.1862 0.4659 0.194 Uiso 1 1 calc R U . . .
C575 C -0.737(3) 1.100(3) 0.0532(16) 0.117(17) Uani 1 1 d . U . . .
H57J H -0.7183 1.0874 0.0276 0.176 Uiso 1 1 calc R U . . .
H57K H -0.6983 1.1241 0.0638 0.176 Uiso 1 1 calc R U . . .
H57L H -0.7863 1.1295 0.0498 0.176 Uiso 1 1 calc R U . . .
C578 C 0.888(3) 0.010(3) 0.4254(18) 0.110(15) Uani 1 1 d . U . . .
H57M H 0.8560 -0.0105 0.4087 0.165 Uiso 1 1 calc R U . . .
H57N H 0.9024 0.0522 0.4109 0.165 Uiso 1 1 calc R U . . .
H57O H 0.8592 0.0194 0.4494 0.165 Uiso 1 1 calc R U . . .
C582 C 1.172(3) 0.174(3) 0.4390(16) 0.101(17) Uani 1 1 d . U . . .
H58A H 1.2037 0.1763 0.4149 0.151 Uiso 1 1 calc R U . . .
H58B H 1.1827 0.2088 0.4545 0.151 Uiso 1 1 calc R U . . .
H58C H 1.1165 0.1818 0.4319 0.151 Uiso 1 1 calc R U . . .
C583 C -0.534(3) 0.310(3) 0.5656(18) 0.12(2) Uani 1 1 d . U . . .
H58D H -0.5629 0.3064 0.5907 0.183 Uiso 1 1 calc R U . . .
H58E H -0.4780 0.3015 0.5709 0.183 Uiso 1 1 calc R U . . .
H58F H -0.5476 0.2760 0.5500 0.183 Uiso 1 1 calc R U . . .
C585 C -0.008(3) 1.135(2) 0.0408(15) 0.094(14) Uani 1 1 d D U . . .
H58G H -0.0243 1.1665 0.0171 0.141 Uiso 1 1 calc R U . . .
H58H H 0.0407 1.1455 0.0503 0.141 Uiso 1 1 calc R U . . .
H58I H -0.0485 1.1392 0.0614 0.141 Uiso 1 1 calc R U . . .
C589 C 0.561(3) -0.553(3) 1.0049(13) 0.106(17) Uani 1 1 d . U . . .
H58J H 0.5612 -0.5898 1.0272 0.159 Uiso 1 1 calc R U . . .
H58K H 0.5130 -0.5500 0.9900 0.159 Uiso 1 1 calc R U . . .
H58L H 0.5637 -0.5106 1.0149 0.159 Uiso 1 1 calc R U . . .
C590 C 0.629(4) -0.638(3) 0.9528(17) 0.14(2) Uani 1 1 d . U . . .
H59A H 0.6360 -0.6787 0.9721 0.209 Uiso 1 1 calc R U . . .
H59B H 0.6682 -0.6408 0.9318 0.209 Uiso 1 1 calc R U . . .
H59C H 0.5769 -0.6328 0.9413 0.209 Uiso 1 1 calc R U . . .
C591 C 0.226(2) 0.084(3) 0.6642(14) 0.096(15) Uani 1 1 d . U . . .
H59D H 0.1970 0.0456 0.6716 0.144 Uiso 1 1 calc R U . . .
H59E H 0.1904 0.1255 0.6586 0.144 Uiso 1 1 calc R U . . .
H59F H 0.2604 0.0874 0.6859 0.144 Uiso 1 1 calc R U . . .
C592 C 0.616(3) 0.1373(18) 0.4680(15) 0.108(13) Uani 1 1 d D U . . .
H592 H 0.5926 0.1153 0.4475 0.129 Uiso 1 1 calc R U . . .
C594 C 1.487(4) -0.621(4) 0.7467(19) 0.18(3) Uani 1 1 d . U . . .
H59G H 1.4924 -0.6701 0.7483 0.265 Uiso 1 1 calc R U . . .
H59H H 1.4483 -0.6062 0.7661 0.265 Uiso 1 1 calc R U . . .
H59I H 1.5372 -0.6071 0.7522 0.265 Uiso 1 1 calc R U . . .
C595 C -0.525(3) 1.217(3) 0.1394(13) 0.097(14) Uani 1 1 d . U . . .
H59J H -0.5106 1.2181 0.1668 0.145 Uiso 1 1 calc R U . . .
H59K H -0.5807 1.2328 0.1362 0.145 Uiso 1 1 calc R U . . .
H59L H -0.4952 1.2466 0.1215 0.145 Uiso 1 1 calc R U . . .
C600 C 0.896(3) -0.630(2) 0.6626(17) 0.105(15) Uani 1 1 d . U . . .
H60A H 0.8781 -0.6595 0.6453 0.157 Uiso 1 1 calc R U . . .
H60B H 0.9233 -0.6581 0.6852 0.157 Uiso 1 1 calc R U . . .
H60C H 0.9322 -0.6020 0.6478 0.157 Uiso 1 1 calc R U . . .
C601 C -0.391(4) 0.530(4) 0.6089(15) 0.18(2) Uani 1 1 d D U . . .
H60D H -0.4413 0.5583 0.6050 0.266 Uiso 1 1 calc R U . . .
H60E H -0.3612 0.5473 0.6284 0.266 Uiso 1 1 calc R U . . .
H60F H -0.3990 0.4835 0.6186 0.266 Uiso 1 1 calc R U . . .
C603 C 0.089(4) 0.294(3) 0.5407(18) 0.14(2) Uani 1 1 d . U . . .
H60G H 0.1425 0.3039 0.5378 0.209 Uiso 1 1 calc R U . . .
H60H H 0.0771 0.2696 0.5192 0.209 Uiso 1 1 calc R U . . .
H60I H 0.0827 0.2653 0.5661 0.209 Uiso 1 1 calc R U . . .
N744 N -0.719(3) 0.655(2) 0.1194(14) 0.087(9) Uani 1 1 d . U . . .
C788 C 0.881(3) -0.548(3) 0.7023(14) 0.120(12) Uani 1 1 d D U . . .
H78A H 0.9141 -0.5797 0.7215 0.144 Uiso 1 1 calc R U . . .
H78B H 0.9126 -0.5180 0.6855 0.144 Uiso 1 1 calc R U . . .
O800 O 0.9213(15) 0.7993(17) 0.6951(10) 0.072(7) Uani 1 1 d D U . . .
C801 C 0.998(2) 0.821(3) 0.6952(15) 0.080(8) Uani 1 1 d D U . . .
H80A H 1.0101 0.8430 0.6684 0.096 Uiso 1 1 calc R U . . .
H80B H 1.0371 0.7799 0.7009 0.096 Uiso 1 1 calc R U . . .
C802 C 1.009(2) 0.870(2) 0.7259(13) 0.072(8) Uani 1 1 d D U . . .
H802 H 1.0627 0.8830 0.7257 0.086 Uiso 1 1 calc R U . . .
O803 O 0.9516(16) 0.9256(16) 0.7179(10) 0.068(8) Uani 1 1 d D U . . .
H803 H 0.9712 0.9613 0.7182 0.103 Uiso 1 1 calc R U . . .
C804 C 0.989(2) 0.828(2) 0.7633(12) 0.064(7) Uani 1 1 d D U . . .
H804 H 1.0331 0.7915 0.7699 0.077 Uiso 1 1 calc R U . . .
O805 O 0.9891(18) 0.8765(19) 0.7913(11) 0.096(10) Uani 1 1 d D U . . .
H805 H 1.0254 0.8635 0.8072 0.144 Uiso 1 1 calc R U . . .
C806 C 0.912(2) 0.796(2) 0.7691(10) 0.065(7) Uani 1 1 d D U . . .
H806 H 0.8686 0.8340 0.7679 0.078 Uiso 1 1 calc R U . . .
O807 O 0.8968(19) 0.7503(17) 0.8033(10) 0.077(9) Uani 1 1 d D U . . .
H807 H 0.9240 0.7131 0.8025 0.116 Uiso 1 1 calc R U . . .
C808 C 0.9017(18) 0.7602(17) 0.7333(11) 0.068(7) Uani 1 1 d D U . . .
O809 O 0.9532(16) 0.6985(16) 0.7371(10) 0.076(9) Uani 1 1 d D U . . .
H809 H 0.9928 0.7037 0.7231 0.114 Uiso 1 1 calc R U . . .
C810 C 0.8141(18) 0.7469(19) 0.7305(16) 0.076(9) Uani 1 1 d D U . . .
H81A H 0.8103 0.7185 0.7095 0.091 Uiso 1 1 calc R U . . .
H81B H 0.7986 0.7215 0.7558 0.091 Uiso 1 1 calc R U . . .
O811 O 0.7608(14) 0.8080(14) 0.7220(9) 0.055(8) Uani 1 1 d D U . . .
H811 H 0.7742 0.8376 0.7342 0.082 Uiso 1 1 calc R U . . .
O877 O 1.1668(17) -0.5358(18) 0.8458(10) 0.077(8) Uani 1 1 d . U . . .
C893 C -0.122(3) 1.110(2) 0.3119(14) 0.085(13) Uani 1 1 d D U . . .
H89A H -0.0769 1.0764 0.3084 0.128 Uiso 1 1 calc R U . . .
H89B H -0.1104 1.1373 0.3319 0.128 Uiso 1 1 calc R U . . .
H89C H -0.1337 1.1389 0.2868 0.128 Uiso 1 1 calc R U . . .
O900 O 0.7214(15) 0.6898(16) 0.3097(8) 0.067(7) Uani 1 1 d D U . . .
C901 C 0.6427(19) 0.669(2) 0.3122(13) 0.070(8) Uani 1 1 d D U . . .
H90A H 0.6026 0.7089 0.3084 0.084 Uiso 1 1 calc R U . . .
H90B H 0.6339 0.6426 0.3383 0.084 Uiso 1 1 calc R U . . .
C902 C 0.639(2) 0.6237(18) 0.2780(10) 0.063(8) Uani 1 1 d D U . . .
H902 H 0.5855 0.6097 0.2790 0.075 Uiso 1 1 calc R U . . .
O903 O 0.6915(18) 0.5649(17) 0.2877(10) 0.077(9) Uani 1 1 d D U . . .
H903 H 0.6790 0.5341 0.2762 0.116 Uiso 1 1 calc R U . . .
C904 C 0.651(2) 0.662(2) 0.2352(11) 0.084(8) Uani 1 1 d D U . . .
H904 H 0.6088 0.7014 0.2307 0.101 Uiso 1 1 calc R U . . .
O905 O 0.6451(17) 0.6205(16) 0.2054(8) 0.068(8) Uani 1 1 d D U . . .
H905 H 0.6045 0.6343 0.1925 0.102 Uiso 1 1 calc R U . . .
C906 C 0.731(2) 0.691(2) 0.2362(10) 0.081(8) Uani 1 1 d D U . . .
H906 H 0.7740 0.6531 0.2386 0.097 Uiso 1 1 calc R U . . .
O907 O 0.7403(17) 0.7344(16) 0.2009(9) 0.077(9) Uani 1 1 d D U . . .
H907 H 0.7735 0.7152 0.1866 0.115 Uiso 1 1 calc R U . . .
C908 C 0.734(2) 0.7322(17) 0.2720(10) 0.075(7) Uani 1 1 d D U . . .
O909 O 0.6825(18) 0.7925(16) 0.2694(9) 0.077(9) Uani 1 1 d D U . . .
H909 H 0.7009 0.8225 0.2538 0.116 Uiso 1 1 calc R U . . .
C910 C 0.824(2) 0.749(2) 0.2769(15) 0.079(9) Uani 1 1 d D U . . .
H91A H 0.8387 0.7798 0.2533 0.095 Uiso 1 1 calc R U . . .
H91B H 0.8267 0.7721 0.3004 0.095 Uiso 1 1 calc R U . . .
O911 O 0.875(2) 0.6884(18) 0.2809(11) 0.104(12) Uani 1 1 d D U . . .
H911 H 0.9196 0.6962 0.2852 0.155 Uiso 1 1 calc R U . . .
C911 C 0.584(3) -0.299(3) 0.8307(14) 0.074(10) Uani 1 1 d . U . . .
C912 C 1.174(3) -0.732(3) 0.8762(17) 0.114(16) Uani 1 1 d . U . . .
H91X H 1.1415 -0.7557 0.8963 0.170 Uiso 1 1 calc R U . . .
H91Y H 1.2286 -0.7446 0.8831 0.170 Uiso 1 1 calc R U . . .
H91C H 1.1649 -0.7459 0.8504 0.170 Uiso 1 1 calc R U . . .
O930 O -0.780(2) 0.6293(19) 0.1103(10) 0.086(9) Uani 1 1 d . U . . .
O931 O -0.669(2) 0.645(2) 0.1479(11) 0.117(13) Uani 1 1 d D U . . .
C971 C 0.014(5) 0.120(3) 0.1623(19) 0.21(3) Uani 1 1 d D U . . .
H97A H 0.0649 0.1364 0.1612 0.312 Uiso 1 1 calc R U . . .
H97B H -0.0107 0.1326 0.1364 0.312 Uiso 1 1 calc R U . . .
H97C H 0.0201 0.0713 0.1695 0.312 Uiso 1 1 calc R U . . .
C973 C -0.788(3) 1.009(3) 0.3077(13) 0.079(10) Uani 1 1 d . U . . .
H97D H -0.7659 0.9936 0.3342 0.095 Uiso 1 1 calc R U . . .
H97E H -0.8314 0.9831 0.3042 0.095 Uiso 1 1 calc R U . . .
C976 C -0.820(2) 1.093(2) 0.3024(9) 0.075(10) Uani 1 1 d D U . . .
H976 H -0.7787 1.1233 0.2989 0.089 Uiso 1 1 calc R U . . .
C977 C -0.876(2) 1.099(2) 0.3398(9) 0.069(11) Uani 1 1 d D U . . .
H97F H -0.8454 1.0984 0.3633 0.103 Uiso 1 1 calc R U . . .
H97G H -0.9068 1.0610 0.3438 0.103 Uiso 1 1 calc R U . . .
H97H H -0.9115 1.1414 0.3352 0.103 Uiso 1 1 calc R U . . .
C978 C -0.872(2) 1.094(2) 0.2653(9) 0.068(11) Uani 1 1 d D U . . .
H97I H -0.8385 1.0865 0.2423 0.102 Uiso 1 1 calc R U . . .
H97J H -0.9038 1.1380 0.2600 0.102 Uiso 1 1 calc R U . . .
H97K H -0.9056 1.0584 0.2706 0.102 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
O1 N39 1.20(4) . ?
O2 N39 1.13(4) . ?
N2 C11 1.43(5) . ?
N2 C18 1.39(4) . ?
O3 C156 1.31(3) . ?
O3 C310 1.35(5) . ?
O4 C060 1.19(5) . ?
N4 C22 1.32(6) . ?
N4 C435 1.35(4) . ?
O5 C166 1.45(4) . ?
O5 C788 1.52(3) . ?
O6 C386 1.29(5) . ?
N6 C400 1.36(5) . ?
N6 C32 1.36(5) . ?
O7 C176 1.37(3) . ?
O7 C506 1.43(3) . ?
O8 C346 1.23(4) . ?
N8 C367 1.43(6) . ?
N8 C36 1.53(6) . ?
O9 C911 1.16(5) . ?
O10 C192 1.30(3) . ?
O10 C368 1.45(5) . ?
N10 C377 1.24(5) . ?
N10 C39 1.34(3) . ?
N1 C2 1.3900 . ?
N1 C6 1.3900 . ?
C2 C11 1.45(5) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 O34 1.30(3) . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C7 N744 1.63(5) . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
O11 C415 1.31(5) . ?
C11 O35 1.12(4) . ?
O12 C202 1.38(4) . ?
O12 C417 1.56(5) . ?
N12 C13 1.3900 . ?
N12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 C22 1.53(5) . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 O36 1.43(4) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
O13 C418 1.18(4) . ?
N13 C226 1.32(5) . ?
N13 C49 1.47(5) . ?
O14 C213 1.42(4) . ?
O14 C469 1.42(5) . ?
N14 C327 1.21(6) . ?
N14 N15 1.38(4) . ?
O15 C218 1.39(3) . ?
O15 C326 1.46(5) . ?
N15 C477 1.33(6) . ?
O16 C428 1.16(4) . ?
O17 C268 1.15(5) . ?
O18 C482 1.32(6) . ?
O19 C422 1.15(4) . ?
O20 C247 1.35(3) . ?
O20 C416 1.37(5) . ?
N20 C401 1.30(5) . ?
N20 N21 1.44(4) . ?
O21 C424 1.21(5) . ?
N21 C076 1.38(5) . ?
O22 C509 1.36(6) . ?
O22 C257 1.41(3) . ?
C22 O37 1.30(5) . ?
O23 C440 1.24(5) . ?
O24 C267 1.39(4) . ?
O24 C497 1.41(5) . ?
N24 C402 1.19(5) . ?
N24 C103 1.35(4) . ?
O25 C410 1.29(5) . ?
O26 C420 1.12(5) . ?
O27 C277 1.27(3) . ?
O27 C394 1.38(5) . ?
N27 C142 1.43(6) . ?
N27 C113 1.41(4) . ?
O28 C423 1.19(5) . ?
O29 C287 1.34(3) . ?
O29 C473 1.51(5) . ?
O30 C411 1.34(5) . ?
N30 C121 1.37(5) . ?
N30 C405 1.32(5) . ?
O31 C297 1.44(3) . ?
O31 C407 1.41(5) . ?
O32 N77 1.16(4) . ?
N32 C117 1.39(5) . ?
N32 C406 1.46(6) . ?
C32 N37 1.39(6) . ?
C32 C33 1.34(6) . ?
O33 N77 1.24(3) . ?
C33 C34 1.45(5) . ?
O34 C092 1.49(4) . ?
N34 C128 1.33(4) . ?
N34 C448 1.44(6) . ?
C34 C35 1.30(6) . ?
C35 C36 1.43(6) . ?
O36 C460 1.27(5) . ?
N36 C425 1.35(5) . ?
N36 C138 1.37(4) . ?
C36 N37 1.20(5) . ?
O38 C432 1.47(3) . ?
O38 C413 1.49(5) . ?
O39 C400 1.22(5) . ?
O40 C367 1.10(5) . ?
O41 C47 1.42(4) . ?
O41 C524 1.48(3) . ?
O42 C377 1.30(5) . ?
O43 C57 1.28(4) . ?
O43 C442 1.54(5) . ?
O44 C226 1.26(5) . ?
O45 C60 1.43(4) . ?
O45 C446 1.46(6) . ?
O46 C327 1.36(5) . ?
O47 C477 1.23(6) . ?
O48 C401 1.33(5) . ?
N39 C159 1.51(4) . ?
N41 C060 1.41(5) . ?
N41 C169 1.44(4) . ?
N43 C386 1.31(5) . ?
N43 C179 1.52(4) . ?
N45 C346 1.32(5) . ?
N45 C184 1.39(5) . ?
O49 C076 1.26(4) . ?
O50 C94 1.39(3) . ?
O50 C258 1.43(5) . ?
O51 C89 1.35(4) . ?
O51 C348 1.48(5) . ?
O52 C402 1.31(5) . ?
O53 C99 1.35(3) . ?
O53 C340 1.40(5) . ?
O54 C142 1.22(5) . ?
O55 C109 1.37(3) . ?
O55 C364 1.45(5) . ?
N51 C206 1.39(5) . ?
N51 C418 1.47(5) . ?
N55 N426 1.36(4) . ?
N55 C268 1.43(5) . ?
O56 C405 1.26(4) . ?
O57 C406 1.22(5) . ?
N38 C39 1.3900 . ?
N38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 N44 1.3900 . ?
N44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 C367 1.53(5) . ?
C46 C47 1.3900 . ?
N48 C49 1.24(4) . ?
N48 C53 1.41(4) . ?
C49 C50 1.41(4) . ?
C50 C51 1.43(5) . ?
C51 C52 1.46(4) . ?
C52 C53 1.36(4) . ?
C52 C57 1.48(5) . ?
C53 N54 1.35(4) . ?
N54 C55 1.34(4) . ?
C55 C56 1.42(4) . ?
C55 C377 1.60(6) . ?
C56 C57 1.40(5) . ?
O58 C125 1.40(4) . ?
O58 C546 1.53(5) . ?
O59 C448 1.17(5) . ?
O60 C135 1.33(3) . ?
O60 C520 1.40(3) . ?
C060 C154 1.39(5) . ?
O61 C425 1.21(4) . ?
N60 C482 1.31(6) . ?
N60 N61 1.34(4) . ?
N61 C422 1.43(5) . ?
O62 C145 1.40(3) . ?
O62 C362 1.55(5) . ?
O63 N152 1.23(5) . ?
O64 N152 1.39(6) . ?
N64 C249 1.32(4) . ?
N64 C424 1.39(5) . ?
N67 C440 1.42(5) . ?
N67 C259 1.38(4) . ?
N58 C59 1.3900 . ?
N58 C63 1.3900 . ?
C59 C60 1.3900 . ?
C59 C327 1.52(4) . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C62 C67 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C65 C226 1.44(5) . ?
C66 C67 1.3900 . ?
C67 O555 1.42(3) . ?
N68 C69 1.33(5) . ?
N68 C73 1.18(5) . ?
N69 C410 1.28(5) . ?
N69 C269 1.34(6) . ?
C69 C70 1.37(6) . ?
C69 C76 1.64(7) . ?
C70 C71 1.43(6) . ?
N71 C273 1.43(5) . ?
N71 C420 1.46(6) . ?
C71 C72 1.35(6) . ?
C72 C73 1.62(6) . ?
N73 C423 1.33(5) . ?
N73 C280 1.48(4) . ?
C73 C477 1.58(7) . ?
N74 C79 1.22(5) . ?
N74 N75 1.35(5) . ?
N75 C76 1.30(5) . ?
C76 C77 1.50(6) . ?
C076 C93 1.52(4) . ?
N77 C300 1.41(4) . ?
C77 C78 1.33(6) . ?
C78 C79 1.38(6) . ?
C79 C85 1.47(7) . ?
N80 C85 1.34(6) . ?
N80 C81 1.40(6) . ?
C81 C82 1.45(6) . ?
C81 C401 1.42(6) . ?
N82 C911 1.40(6) . ?
N82 C188 1.51(6) . ?
C82 C83 1.50(6) . ?
C83 C84 1.36(6) . ?
C84 C85 1.43(6) . ?
C092 C183 1.63(6) . ?
N86 C87 1.3900 . ?
N86 C91 1.3900 . ?
C87 C88 1.3900 . ?
C87 C402 1.56(5) . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
C90 C95 1.3900 . ?
C91 C92 1.3900 . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
N96 C97 1.3900 . ?
N96 C101 1.3900 . ?
C97 C98 1.3900 . ?
C97 C142 1.54(5) . ?
C98 C99 1.3900 . ?
C99 C100 1.3900 . ?
C100 C101 1.3900 . ?
C100 C105 1.3900 . ?
C101 N102 1.3900 . ?
N102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
N106 C107 1.3900 . ?
N106 C111 1.3900 . ?
C107 C108 1.3900 . ?
C107 C405 1.46(4) . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C110 C111 1.3900 . ?
C110 C115 1.3900 . ?
C111 N112 1.3900 . ?
N112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C114 C115 1.3900 . ?
N116 C117 1.25(5) . ?
N116 C121 1.36(5) . ?
C117 C118 1.36(6) . ?
C118 C119 1.30(6) . ?
C119 C120 1.44(6) . ?
C120 C121 1.44(5) . ?
N122 C123 1.3900 . ?
N122 C127 1.3900 . ?
C123 C124 1.3900 . ?
C123 C406 1.44(5) . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C126 C127 1.3900 . ?
C126 C131 1.3900 . ?
C127 C128 1.3900 . ?
C128 C129 1.3900 . ?
C129 C130 1.3900 . ?
C130 C131 1.3900 . ?
N132 C133 1.3900 . ?
N132 C137 1.3900 . ?
C133 C134 1.3900 . ?
C133 C448 1.53(6) . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C136 C137 1.3900 . ?
C136 C141 1.3900 . ?
C137 C138 1.3900 . ?
C138 C139 1.3900 . ?
C139 C140 1.3900 . ?
C140 C141 1.3900 . ?
N142 C143 1.3900 . ?
N142 C147 1.3900 . ?
C143 C144 1.3900 . ?
C143 C425 1.57(5) . ?
C144 C145 1.3900 . ?
C145 C146 1.3900 . ?
C146 C147 1.3900 . ?
C146 C151 1.3900 . ?
C147 C148 1.3900 . ?
C148 C149 1.3900 . ?
C148 N152 1.51(5) . ?
C149 C150 1.3900 . ?
C150 C151 1.3900 . ?
N153 C154 1.3900 . ?
N153 C158 1.3900 . ?
C154 C155 1.3900 . ?
C155 C156 1.3900 . ?
C156 C157 1.3900 . ?
C157 C158 1.3900 . ?
C157 C162 1.3900 . ?
C158 C159 1.3900 . ?
C159 C160 1.3900 . ?
C160 C161 1.3900 . ?
C161 C162 1.3900 . ?
N163 C164 1.3900 . ?
N163 C168 1.3900 . ?
C164 C165 1.3900 . ?
C164 C386 1.39(6) . ?
C165 C166 1.3900 . ?
C166 C167 1.3900 . ?
C167 C168 1.3900 . ?
C167 C172 1.3900 . ?
C168 C169 1.3900 . ?
C169 C170 1.3900 . ?
C170 C171 1.3900 . ?
C171 C172 1.3900 . ?
N173 C174 1.3900 . ?
N173 C178 1.3900 . ?
C174 C175 1.3900 . ?
C174 C346 1.50(4) . ?
C175 C176 1.3900 . ?
C176 C177 1.3900 . ?
C177 C178 1.3900 . ?
C177 C182 1.3900 . ?
C178 C179 1.3900 . ?
C179 C180 1.3900 . ?
C180 C181 1.3900 . ?
C181 C182 1.3900 . ?
N183 C188 1.33(5) . ?
N183 C184 1.40(5) . ?
C183 C421 1.46(5) . ?
C183 C487 1.55(6) . ?
C184 C185 1.45(5) . ?
C185 C186 1.40(5) . ?
C186 C187 1.37(6) . ?
C187 C188 1.37(5) . ?
N189 C190 1.3900 . ?
N189 C194 1.3900 . ?
C190 C191 1.3900 . ?
C190 C911 1.54(5) . ?
C191 C192 1.3900 . ?
C192 C193 1.3900 . ?
C193 C194 1.3900 . ?
C193 C198 1.3900 . ?
C194 N195 1.3900 . ?
N195 C196 1.3900 . ?
C196 N419 1.35(3) . ?
C196 C197 1.3900 . ?
C197 C198 1.3900 . ?
N199 C200 1.36(4) . ?
N199 C204 1.28(4) . ?
C200 C201 1.45(4) . ?
C200 C415 1.48(5) . ?
C201 C202 1.39(4) . ?
C202 C209 1.43(5) . ?
C204 N205 1.40(4) . ?
C204 C209 1.41(4) . ?
N205 C206 1.22(4) . ?
C206 C207 1.50(4) . ?
C207 C208 1.37(4) . ?
C208 C209 1.38(4) . ?
N210 C211 1.3900 . ?
N210 C215 1.3900 . ?
C211 C212 1.3900 . ?
C211 C418 1.49(4) . ?
C212 C213 1.3900 . ?
C213 C214 1.3900 . ?
C214 C215 1.3900 . ?
C214 C219 1.3900 . ?
C215 C216 1.3900 . ?
C216 C217 1.3900 . ?
C217 C218 1.3900 . ?
C217 C428 1.54(5) . ?
C218 C219 1.3900 . ?
N220 C221 1.36(6) . ?
N220 C225 1.31(5) . ?
C221 C222 1.35(5) . ?
C221 C268 1.45(6) . ?
C222 C223 1.28(5) . ?
C223 C224 1.45(6) . ?
C224 C225 1.45(6) . ?
C225 C231 1.48(6) . ?
N226 N227 1.35(5) . ?
N226 C231 1.42(5) . ?
N227 C228 1.37(5) . ?
C228 C233 1.41(6) . ?
C228 C229 1.31(6) . ?
C229 C230 1.33(6) . ?
C230 C231 1.42(6) . ?
N232 C237 1.45(6) . ?
N232 C233 1.37(5) . ?
C233 C234 1.47(6) . ?
C234 C235 1.30(6) . ?
C235 C236 1.44(6) . ?
C236 C237 1.20(6) . ?
C237 C482 1.47(6) . ?
N238 C239 1.3900 . ?
N238 C243 1.3900 . ?
C239 C240 1.3900 . ?
C239 C422 1.54(4) . ?
C240 C241 1.3900 . ?
C240 O877 1.32(4) . ?
C241 C242 1.3900 . ?
C242 C243 1.3900 . ?
C242 C247 1.3900 . ?
C243 N244 1.3900 . ?
N244 C245 1.3900 . ?
C245 C246 1.3900 . ?
C245 C424 1.54(5) . ?
C246 C247 1.3900 . ?
N248 C249 1.3900 . ?
N248 C253 1.3900 . ?
C249 C250 1.3900 . ?
C250 C251 1.3900 . ?
C251 C252 1.3900 . ?
C252 C253 1.3900 . ?
C252 C257 1.3900 . ?
C253 N254 1.3900 . ?
N254 C255 1.3900 . ?
C255 C440 1.34(4) . ?
C255 C256 1.3900 . ?
C256 C257 1.3900 . ?
C258 C426 1.58(6) . ?
N258 C259 1.3900 . ?
N258 C263 1.3900 . ?
C259 C260 1.3900 . ?
C260 C261 1.3900 . ?
C261 C262 1.3900 . ?
C262 C263 1.3900 . ?
C262 C267 1.3900 . ?
C263 N264 1.3900 . ?
N264 C265 1.3900 . ?
C265 C266 1.3900 . ?
C265 C410 1.45(6) . ?
C266 C267 1.3900 . ?
N268 C273 1.31(6) . ?
N268 C269 1.41(5) . ?
C269 C270 1.28(6) . ?
C270 C271 1.48(6) . ?
C271 C272 1.28(5) . ?
C272 C273 1.38(6) . ?
N274 C275 1.3900 . ?
N274 C279 1.3900 . ?
C275 C276 1.3900 . ?
C275 C420 1.46(4) . ?
C276 C277 1.3900 . ?
C277 C278 1.3900 . ?
C278 C279 1.3900 . ?
C278 C283 1.3900 . ?
C279 C280 1.3900 . ?
C280 C281 1.3900 . ?
C281 C282 1.3900 . ?
C282 C283 1.3900 . ?
N284 C285 1.3900 . ?
N284 C289 1.3900 . ?
C285 C286 1.3900 . ?
C285 C423 1.48(5) . ?
C286 C287 1.3900 . ?
C287 C288 1.3900 . ?
C288 C289 1.3900 . ?
C288 C293 1.3900 . ?
C289 C290 1.3900 . ?
C290 C291 1.3900 . ?
C290 N412 1.48(4) . ?
C291 C292 1.3900 . ?
C292 C293 1.3900 . ?
N294 C295 1.3900 . ?
N294 C299 1.3900 . ?
C295 C296 1.3900 . ?
C295 C411 1.53(5) . ?
C296 C297 1.3900 . ?
C297 C298 1.3900 . ?
C298 C299 1.3900 . ?
C298 C303 1.3900 . ?
C299 C300 1.3900 . ?
C300 C301 1.3900 . ?
C301 C302 1.3900 . ?
C302 C303 1.3900 . ?
C310 C459 1.62(6) . ?
C316 C456 1.57(7) . ?
C326 C441 1.41(6) . ?
C340 C518 1.47(6) . ?
C348 C551 1.52(8) . ?
C362 C495 1.54(3) . ?
C364 C503 1.50(3) . ?
C368 C531 1.45(5) . ?
C393 C441 1.59(7) . ?
C394 C449 1.70(6) . ?
C400 C430 1.43(4) . ?
C407 C408 1.43(6) . ?
C408 C427 1.54(6) . ?
C408 C483 1.68(6) . ?
C409 C449 1.59(7) . ?
C411 N412 1.29(6) . ?
C413 C439 1.42(6) . ?
C414 C426 1.53(6) . ?
C415 N419 1.34(4) . ?
C416 C486 1.46(7) . ?
C417 C456 1.59(6) . ?
N426 C428 1.38(5) . ?
C426 C470 1.45(5) . ?
N429 C430 1.3900 . ?
N429 C434 1.3900 . ?
C430 C431 1.3900 . ?
C431 C432 1.3900 . ?
C432 C433 1.3900 . ?
C433 C434 1.3900 . ?
C433 C438 1.3900 . ?
C434 C435 1.3900 . ?
C435 C436 1.3900 . ?
C436 C437 1.3900 . ?
C437 C438 1.3900 . ?
C439 C567 1.55(7) . ?
C439 C575 1.55(7) . ?
C441 C451 1.51(6) . ?
C442 C514 1.50(6) . ?
C446 C529 1.67(7) . ?
C449 C572 1.60(7) . ?
C452 C533 1.51(3) . ?
C456 C496 1.43(6) . ?
C458 C469 1.49(6) . ?
C458 C539 1.59(6) . ?
C458 C578 1.68(6) . ?
C459 C476 1.37(7) . ?
C459 C591 1.69(6) . ?
C460 C464 1.47(6) . ?
C462 C518 1.68(6) . ?
C463 C569 1.49(6) . ?
C463 C600 1.44(5) . ?
C463 C788 1.58(7) . ?
C464 C535 1.62(8) . ?
C464 C527 1.56(6) . ?
C471 C473 1.44(6) . ?
C471 C508 1.63(7) . ?
C471 C549 1.47(7) . ?
C478 C516 1.32(6) . ?
C478 O877 1.52(5) . ?
C486 C594 1.25(7) . ?
C486 C490 1.48(6) . ?
C492 C518 1.53(6) . ?
C495 C571 1.49(7) . ?
C495 C544 1.50(7) . ?
C497 C536 1.58(3) . ?
C501 C536 1.52(3) . ?
C503 C585 1.54(3) . ?
C503 C547 1.58(6) . ?
C506 C592 1.53(3) . ?
C509 C512 1.46(6) . ?
C512 C534 1.58(6) . ?
C512 C582 1.63(7) . ?
C514 C552 1.60(6) . ?
C514 C583 1.50(6) . ?
C516 C564 1.50(7) . ?
C516 C912 1.63(7) . ?
C520 C533 1.51(3) . ?
C521 C524 1.52(2) . ?
C521 C542 1.52(3) . ?
C521 C971 1.53(3) . ?
C528 C536 1.57(5) . ?
C529 C553 1.46(7) . ?
C529 C595 1.48(7) . ?
C531 C589 1.63(6) . ?
C531 C590 1.66(7) . ?
C532 C592 1.53(2) . ?
C533 C893 1.52(3) . ?
C540 C555 1.55(6) . ?
C540 C546 1.54(6) . ?
C540 C603 1.65(6) . ?
C551 C565 1.52(3) . ?
C551 C601 1.54(3) . ?
O555 C973 1.53(5) . ?
C573 C592 1.51(2) . ?
N744 O930 1.29(5) . ?
N744 O931 1.27(5) . ?
O800 C808 1.45(3) . ?
O800 C801 1.43(3) . ?
C801 C802 1.55(3) . ?
C802 O803 1.37(3) . ?
C802 C804 1.46(5) . ?
C804 O805 1.43(3) . ?
C804 C806 1.53(3) . ?
C806 O807 1.39(3) . ?
C806 C808 1.50(3) . ?
C808 O809 1.40(3) . ?
C808 C810 1.56(3) . ?
C810 O811 1.41(3) . ?
O900 C901 1.45(3) . ?
O900 C908 1.44(3) . ?
C901 C902 1.56(3) . ?
C902 O903 1.38(3) . ?
C902 C904 1.54(3) . ?
C904 O905 1.40(3) . ?
C904 C906 1.55(3) . ?
C906 O907 1.37(2) . ?
C906 C908 1.54(3) . ?
C908 O909 1.38(2) . ?
C908 C910 1.62(6) . ?
C910 O911 1.38(3) . ?
C973 C976 1.65(6) . ?
C976 C977 1.57(3) . ?
C976 C978 1.54(3) . ?
 
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
C11 N2 C18 127(3) . . ?
C156 O3 C310 122(3) . . ?
C22 N4 C435 129(3) . . ?
C166 O5 C788 121(3) . . ?
C400 N6 C32 128(4) . . ?
C176 O7 C506 120(3) . . ?
C367 N8 C36 121(4) . . ?
C192 O10 C368 122(3) . . ?
C377 N10 C39 129(4) . . ?
C2 N1 C6 120.0 . . ?
C11 C2 N1 121(2) . . ?
C11 C2 C3 118(2) . . ?
N1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
O34 C4 C3 120.9(16) . . ?
O34 C4 C5 118.3(15) . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C10 120.0 . . ?
C4 C5 C10 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 N1 120.0 . . ?
C5 C6 N1 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 N744 126.1(16) . . ?
C6 C7 N744 113.7(17) . . ?
C7 C8 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C5 120.0 . . ?
O35 C11 N2 124(4) . . ?
O35 C11 C2 130(4) . . ?
N2 C11 C2 105(3) . . ?
C202 O12 C417 118(3) . . ?
C13 N12 C17 120.0 . . ?
N12 C13 C14 120.0 . . ?
N12 C13 C22 109(2) . . ?
C14 C13 C22 131(2) . . ?
C15 C14 C13 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 O36 123.0(18) . . ?
C14 C15 O36 117.0(17) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 C21 120.0 . . ?
C17 C16 C21 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 N12 120.0 . . ?
C16 C17 N12 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 N2 125.5(19) . . ?
C17 C18 N2 110.9(18) . . ?
C18 C19 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C16 120.0 . . ?
C226 N13 C49 130(3) . . ?
C213 O14 C469 120(3) . . ?
C327 N14 N15 123(4) . . ?
C218 O15 C326 119(3) . . ?
C477 N15 N14 124(4) . . ?
C247 O20 C416 122(4) . . ?
C401 N20 N21 124(4) . . ?
C076 N21 N20 124(3) . . ?
C509 O22 C257 118(3) . . ?
O37 C22 N4 130(5) . . ?
O37 C22 C13 111(4) . . ?
N4 C22 C13 119(4) . . ?
C267 O24 C497 128(3) . . ?
C402 N24 C103 129(4) . . ?
C277 O27 C394 120(3) . . ?
C142 N27 C113 111(3) . . ?
C287 O29 C473 121(3) . . ?
C121 N30 C405 134(4) . . ?
C297 O31 C407 119(3) . . ?
C117 N32 C406 134(4) . . ?
N37 C32 N6 111(4) . . ?
N37 C32 C33 120(4) . . ?
N6 C32 C33 129(4) . . ?
C34 C33 C32 118(4) . . ?
C4 O34 C092 124(3) . . ?
C128 N34 C448 129(3) . . ?
C35 C34 C33 121(4) . . ?
C34 C35 C36 113(4) . . ?
C460 O36 C15 117(3) . . ?
C425 N36 C138 135(3) . . ?
N37 C36 C35 128(4) . . ?
N37 C36 N8 111(4) . . ?
C35 C36 N8 120(4) . . ?
C36 N37 C32 118(4) . . ?
C432 O38 C413 118(2) . . ?
C47 O41 C524 115(3) . . ?
C57 O43 C442 117(3) . . ?
C60 O45 C446 113(3) . . ?
O1 N39 O2 123(4) . . ?
O1 N39 C159 112(3) . . ?
O2 N39 C159 124(4) . . ?
C060 N41 C169 122(3) . . ?
C386 N43 C179 130(4) . . ?
C346 N45 C184 124(4) . . ?
C94 O50 C258 114(3) . . ?
C89 O51 C348 125(3) . . ?
C99 O53 C340 120(3) . . ?
C109 O55 C364 123(3) . . ?
C206 N51 C418 130(3) . . ?
N426 N55 C268 120(4) . . ?
C39 N38 C43 120.0 . . ?
N10 C39 N38 112(2) . . ?
N10 C39 C40 128(2) . . ?
N38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 C47 120.0 . . ?
C43 C42 C47 120.0 . . ?
N44 C43 C42 120.0 . . ?
N44 C43 N38 120.0 . . ?
C42 C43 N38 120.0 . . ?
C45 N44 C43 120.0 . . ?
C46 C45 N44 120.0 . . ?
C46 C45 C367 127(2) . . ?
N44 C45 C367 112(2) . . ?
C45 C46 C47 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 O41 124.6(15) . . ?
C42 C47 O41 115.0(15) . . ?
C49 N48 C53 113(3) . . ?
N48 C49 C50 131(4) . . ?
N48 C49 N13 113(3) . . ?
C50 C49 N13 117(3) . . ?
C49 C50 C51 118(3) . . ?
C52 C51 C50 113(3) . . ?
C53 C52 C51 121(3) . . ?
C53 C52 C57 120(3) . . ?
C51 C52 C57 119(3) . . ?
N54 C53 C52 126(3) . . ?
N54 C53 N48 110(3) . . ?
C52 C53 N48 125(3) . . ?
C53 N54 C55 114(3) . . ?
C56 C55 N54 126(3) . . ?
C56 C55 C377 119(4) . . ?
N54 C55 C377 114(3) . . ?
C55 C56 C57 118(3) . . ?
O43 C57 C56 130(4) . . ?
O43 C57 C52 113(3) . . ?
C56 C57 C52 114(3) . . ?
C125 O58 C546 119(3) . . ?
C135 O60 C520 119(3) . . ?
O4 C060 C154 121(4) . . ?
O4 C060 N41 127(4) . . ?
C154 C060 N41 110(3) . . ?
C482 N60 N61 122(4) . . ?
N60 N61 C422 112(4) . . ?
C145 O62 C362 119(3) . . ?
C249 N64 C424 131(3) . . ?
C440 N67 C259 128(3) . . ?
C59 N58 C63 120.0 . . ?
C60 C59 N58 120.0 . . ?
C60 C59 C327 126(2) . . ?
N58 C59 C327 113(2) . . ?
C59 C60 C61 120.0 . . ?
C59 C60 O45 111.4(17) . . ?
C61 C60 O45 128.1(18) . . ?
C62 C61 C60 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 C67 120.0 . . ?
C61 C62 C67 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 N58 120.0 . . ?
C62 C63 N58 120.0 . . ?
C63 C64 C65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 C226 118.5(19) . . ?
C66 C65 C226 121(2) . . ?
C65 C66 C67 120.0 . . ?
C66 C67 C62 120.0 . . ?
C66 C67 O555 123.7(15) . . ?
C62 C67 O555 116.2(15) . . ?
C69 N68 C73 123(4) . . ?
C410 N69 C269 136(4) . . ?
N68 C69 C70 132(5) . . ?
N68 C69 C76 110(4) . . ?
C70 C69 C76 118(4) . . ?
C69 C70 C71 106(4) . . ?
C273 N71 C420 136(4) . . ?
C72 C71 C70 129(5) . . ?
C71 C72 C73 112(4) . . ?
C423 N73 C280 131(3) . . ?
N68 C73 C477 131(4) . . ?
N68 C73 C72 118(4) . . ?
C477 C73 C72 111(4) . . ?
C79 N74 N75 125(4) . . ?
C76 N75 N74 112(4) . . ?
N75 C76 C77 125(5) . . ?
N75 C76 C69 114(4) . . ?
C77 C76 C69 120(4) . . ?
O49 C076 N21 122(4) . . ?
O49 C076 C93 123(4) . . ?
N21 C076 C93 115(3) . . ?
O32 N77 O33 126(4) . . ?
O32 N77 C300 119(3) . . ?
O33 N77 C300 115(3) . . ?
C76 C77 C78 114(4) . . ?
C79 C78 C77 117(5) . . ?
N74 C79 C78 125(5) . . ?
N74 C79 C85 121(4) . . ?
C78 C79 C85 114(5) . . ?
C85 N80 C81 121(4) . . ?
N80 C81 C82 122(4) . . ?
N80 C81 C401 116(4) . . ?
C82 C81 C401 122(5) . . ?
C911 N82 C188 127(4) . . ?
C83 C82 C81 115(4) . . ?
C84 C83 C82 120(4) . . ?
C83 C84 C85 122(5) . . ?
N80 C85 C84 121(5) . . ?
N80 C85 C79 119(4) . . ?
C84 C85 C79 119(5) . . ?
O34 C092 C183 110(3) . . ?
C87 N86 C91 120.0 . . ?
C88 C87 N86 120.0 . . ?
C88 C87 C402 131(2) . . ?
N86 C87 C402 108(2) . . ?
C89 C88 C87 120.0 . . ?
C88 C89 C90 120.0 . . ?
C88 C89 O51 121.4(16) . . ?
C90 C89 O51 118.6(16) . . ?
C91 C90 C89 120.0 . . ?
C91 C90 C95 120.0 . . ?
C89 C90 C95 120.0 . . ?
C92 C91 C90 120.0 . . ?
C92 C91 N86 120.0 . . ?
C90 C91 N86 120.0 . . ?
C93 C92 C91 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 C076 127(2) . . ?
C92 C93 C076 113(2) . . ?
C93 C94 C95 120.0 . . ?
C93 C94 O50 112.8(19) . . ?
C95 C94 O50 127.2(19) . . ?
C94 C95 C90 120.0 . . ?
C97 N96 C101 120.0 . . ?
C98 C97 N96 120.0 . . ?
C98 C97 C142 128(2) . . ?
N96 C97 C142 112(2) . . ?
C97 C98 C99 120.0 . . ?
O53 C99 C98 120.2(17) . . ?
O53 C99 C100 119.7(17) . . ?
C98 C99 C100 120.0 . . ?
C101 C100 C99 120.0 . . ?
C101 C100 C105 120.0 . . ?
C99 C100 C105 120.0 . . ?
C100 C101 N102 120.0 . . ?
C100 C101 N96 120.0 . . ?
N102 C101 N96 120.0 . . ?
C101 N102 C103 120.0 . . ?
N24 C103 N102 111(2) . . ?
N24 C103 C104 129(2) . . ?
N102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C104 C105 C100 120.0 . . ?
C107 N106 C111 120.0 . . ?
C108 C107 N106 120.0 . . ?
C108 C107 C405 124.1(19) . . ?
N106 C107 C405 115.7(19) . . ?
C107 C108 C109 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 O55 121.2(16) . . ?
C110 C109 O55 118.7(16) . . ?
C111 C110 C109 120.0 . . ?
C111 C110 C115 120.0 . . ?
C109 C110 C115 120.0 . . ?
N112 C111 C110 120.0 . . ?
N112 C111 N106 120.0 . . ?
C110 C111 N106 120.0 . . ?
C113 N112 C111 120.0 . . ?
N112 C113 C114 120.0 . . ?
N112 C113 N27 100(2) . . ?
C114 C113 N27 140(2) . . ?
C115 C114 C113 120.0 . . ?
C114 C115 C110 120.0 . . ?
C117 N116 C121 117(4) . . ?
C118 C117 N116 124(5) . . ?
C118 C117 N32 123(5) . . ?
N116 C117 N32 112(4) . . ?
C119 C118 C117 117(5) . . ?
C118 C119 C120 129(4) . . ?
C121 C120 C119 104(4) . . ?
N30 C121 N116 115(4) . . ?
N30 C121 C120 116(4) . . ?
N116 C121 C120 129(5) . . ?
C123 N122 C127 120.0 . . ?
C124 C123 N122 120.0 . . ?
C124 C123 C406 122(3) . . ?
N122 C123 C406 118(3) . . ?
C125 C124 C123 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 O58 119.2(18) . . ?
C126 C125 O58 120.8(18) . . ?
C125 C126 C127 120.0 . . ?
C125 C126 C131 120.0 . . ?
C127 C126 C131 120.0 . . ?
C128 C127 C126 120.0 . . ?
C128 C127 N122 120.0 . . ?
C126 C127 N122 120.0 . . ?
N34 C128 C127 112.3(17) . . ?
N34 C128 C129 127.6(18) . . ?
C127 C128 C129 120.0 . . ?
C130 C129 C128 120.0 . . ?
C131 C130 C129 120.0 . . ?
C130 C131 C126 120.0 . . ?
C133 N132 C137 120.0 . . ?
C134 C133 N132 120.0 . . ?
C134 C133 C448 130(2) . . ?
N132 C133 C448 110(2) . . ?
C133 C134 C135 120.0 . . ?
O60 C135 C136 119(2) . . ?
O60 C135 C134 121(2) . . ?
C136 C135 C134 120.0 . . ?
C137 C136 C135 120.0 . . ?
C137 C136 C141 120.0 . . ?
C135 C136 C141 120.0 . . ?
C138 C137 C136 120.0 . . ?
C138 C137 N132 120.0 . . ?
C136 C137 N132 120.0 . . ?
N36 C138 C137 117.7(19) . . ?
N36 C138 C139 121.6(19) . . ?
C137 C138 C139 120.0 . . ?
C140 C139 C138 120.0 . . ?
C139 C140 C141 120.0 . . ?
C140 C141 C136 120.0 . . ?
O54 C142 N27 133(4) . . ?
O54 C142 C97 117(4) . . ?
N27 C142 C97 107(4) . . ?
C143 N142 C147 120.0 . . ?
N142 C143 C144 120.0 . . ?
N142 C143 C425 113.2(19) . . ?
C144 C143 C425 126.8(19) . . ?
C145 C144 C143 120.0 . . ?
C144 C145 C146 120.0 . . ?
C144 C145 O62 118.8(17) . . ?
C146 C145 O62 120.6(17) . . ?
C147 C146 C145 120.0 . . ?
C147 C146 C151 120.0 . . ?
C145 C146 C151 120.0 . . ?
C148 C147 C146 120.0 . . ?
C148 C147 N142 120.0 . . ?
C146 C147 N142 120.0 . . ?
C147 C148 C149 120.0 . . ?
C147 C148 N152 116(2) . . ?
C149 C148 N152 123(2) . . ?
C150 C149 C148 120.0 . . ?
C149 C150 C151 120.0 . . ?
C150 C151 C146 120.0 . . ?
O63 N152 O64 132(4) . . ?
O63 N152 C148 129(4) . . ?
O64 N152 C148 100(4) . . ?
C154 N153 C158 120.0 . . ?
N153 C154 C155 120.0 . . ?
N153 C154 C060 118(2) . . ?
C155 C154 C060 122(2) . . ?
C156 C155 C154 120.0 . . ?
O3 C156 C157 116.0(18) . . ?
O3 C156 C155 124.0(17) . . ?
C157 C156 C155 120.0 . . ?
C156 C157 C158 120.0 . . ?
C156 C157 C162 120.0 . . ?
C158 C157 C162 120.0 . . ?
C159 C158 C157 120.0 . . ?
C159 C158 N153 120.0 . . ?
C157 C158 N153 120.0 . . ?
C158 C159 C160 120.0 . . ?
C158 C159 N39 124.2(18) . . ?
C160 C159 N39 115.7(19) . . ?
C161 C160 C159 120.0 . . ?
C160 C161 C162 120.0 . . ?
C161 C162 C157 120.0 . . ?
C164 N163 C168 120.0 . . ?
C165 C164 N163 120.0 . . ?
C165 C164 C386 122(2) . . ?
N163 C164 C386 118(2) . . ?
C166 C165 C164 120.0 . . ?
C165 C166 C167 120.0 . . ?
C165 C166 O5 120.0(19) . . ?
C167 C166 O5 118.4(19) . . ?
C168 C167 C166 120.0 . . ?
C168 C167 C172 120.0 . . ?
C166 C167 C172 120.0 . . ?
C169 C168 C167 120.0 . . ?
C169 C168 N163 120.0 . . ?
C167 C168 N163 120.0 . . ?
C168 C169 C170 120.0 . . ?
C168 C169 N41 110.0(17) . . ?
C170 C169 N41 129.1(18) . . ?
C169 C170 C171 120.0 . . ?
C172 C171 C170 120.0 . . ?
C171 C172 C167 120.0 . . ?
C174 N173 C178 120.0 . . ?
N173 C174 C175 120.0 . . ?
N173 C174 C346 116(2) . . ?
C175 C174 C346 124(2) . . ?
C174 C175 C176 120.0 . . ?
O7 C176 C177 117.6(16) . . ?
O7 C176 C175 122.2(16) . . ?
C177 C176 C175 120.0 . . ?
C176 C177 C178 120.0 . . ?
C176 C177 C182 120.0 . . ?
C178 C177 C182 120.0 . . ?
C179 C178 C177 120.0 . . ?
C179 C178 N173 120.0 . . ?
C177 C178 N173 120.0 . . ?
C178 C179 C180 120.0 . . ?
C178 C179 N43 114.1(16) . . ?
C180 C179 N43 125.3(17) . . ?
C181 C180 C179 120.0 . . ?
C180 C181 C182 120.0 . . ?
C181 C182 C177 120.0 . . ?
C188 N183 C184 115(3) . . ?
C421 C183 C487 116(4) . . ?
C421 C183 C092 109(4) . . ?
C487 C183 C092 106(3) . . ?
N45 C184 N183 111(3) . . ?
N45 C184 C185 125(4) . . ?
N183 C184 C185 124(4) . . ?
C186 C185 C184 116(4) . . ?
C187 C186 C185 119(4) . . ?
C186 C187 C188 122(4) . . ?
N183 C188 C187 124(4) . . ?
N183 C188 N82 111(4) . . ?
C187 C188 N82 125(4) . . ?
C190 N189 C194 120.0 . . ?
N189 C190 C191 120.0 . . ?
N189 C190 C911 106(2) . . ?
C191 C190 C911 132(2) . . ?
C192 C191 C190 120.0 . . ?
O10 C192 C193 122.7(16) . . ?
O10 C192 C191 117.3(16) . . ?
C193 C192 C191 120.0 . . ?
C192 C193 C194 120.0 . . ?
C192 C193 C198 120.0 . . ?
C194 C193 C198 120.0 . . ?
N195 C194 C193 120.0 . . ?
N195 C194 N189 120.0 . . ?
C193 C194 N189 120.0 . . ?
C196 N195 C194 120.0 . . ?
N419 C196 C197 125.4(17) . . ?
N419 C196 N195 114.4(17) . . ?
C197 C196 N195 120.0 . . ?
C196 C197 C198 120.0 . . ?
C197 C198 C193 120.0 . . ?
C200 N199 C204 114(3) . . ?
N199 C200 C201 126(3) . . ?
N199 C200 C415 118(3) . . ?
C201 C200 C415 113(3) . . ?
C202 C201 C200 115(3) . . ?
O12 C202 C201 124(3) . . ?
O12 C202 C209 115(3) . . ?
C201 C202 C209 121(3) . . ?
N199 C204 N205 110(3) . . ?
N199 C204 C209 130(3) . . ?
N205 C204 C209 120(3) . . ?
C206 N205 C204 118(3) . . ?
N205 C206 N51 116(3) . . ?
N205 C206 C207 126(3) . . ?
N51 C206 C207 118(3) . . ?
C208 C207 C206 114(3) . . ?
C209 C208 C207 121(3) . . ?
C208 C209 C204 119(3) . . ?
C208 C209 C202 126(3) . . ?
C204 C209 C202 114(3) . . ?
C211 N210 C215 120.0 . . ?
N210 C211 C212 120.0 . . ?
N210 C211 C418 117.3(19) . . ?
C212 C211 C418 121.7(19) . . ?
C213 C212 C211 120.0 . . ?
C212 C213 C214 120.0 . . ?
C212 C213 O14 119.2(16) . . ?
C214 C213 O14 120.8(16) . . ?
C213 C214 C215 120.0 . . ?
C213 C214 C219 120.0 . . ?
C215 C214 C219 120.0 . . ?
C216 C215 C214 120.0 . . ?
C216 C215 N210 120.0 . . ?
C214 C215 N210 120.0 . . ?
C217 C216 C215 120.0 . . ?
C216 C217 C218 120.0 . . ?
C216 C217 C428 115(2) . . ?
C218 C217 C428 125(2) . . ?
C219 C218 C217 120.0 . . ?
C219 C218 O15 125(2) . . ?
C217 C218 O15 115(2) . . ?
C218 C219 C214 120.0 . . ?
C221 N220 C225 124(4) . . ?
N220 C221 C222 118(4) . . ?
N220 C221 C268 123(4) . . ?
C222 C221 C268 118(5) . . ?
C223 C222 C221 124(5) . . ?
C222 C223 C224 119(4) . . ?
C223 C224 C225 117(4) . . ?
N220 C225 C231 117(4) . . ?
N220 C225 C224 117(5) . . ?
C231 C225 C224 125(4) . . ?
N227 N226 C231 113(4) . . ?
N13 C226 O44 129(4) . . ?
N13 C226 C65 111(3) . . ?
O44 C226 C65 119(4) . . ?
N226 N227 C228 125(4) . . ?
N227 C228 C233 119(4) . . ?
N227 C228 C229 121(5) . . ?
C233 C228 C229 120(4) . . ?
C230 C229 C228 120(5) . . ?
C229 C230 C231 120(5) . . ?
C230 C231 C225 126(4) . . ?
C230 C231 N226 121(5) . . ?
C225 C231 N226 114(4) . . ?
C237 N232 C233 116(4) . . ?
C228 C233 C234 127(4) . . ?
C228 C233 N232 117(4) . . ?
C234 C233 N232 115(4) . . ?
C235 C234 C233 125(4) . . ?
C234 C235 C236 116(5) . . ?
C237 C236 C235 122(5) . . ?
C236 C237 N232 125(5) . . ?
C236 C237 C482 130(5) . . ?
N232 C237 C482 105(4) . . ?
C239 N238 C243 120.0 . . ?
N238 C239 C240 120.0 . . ?
N238 C239 C422 111.9(19) . . ?
C240 C239 C422 128.1(19) . . ?
C241 C240 C239 120.0 . . ?
C241 C240 O877 121.1(15) . . ?
C239 C240 O877 118.8(15) . . ?
C240 C241 C242 120.0 . . ?
C243 C242 C241 120.0 . . ?
C243 C242 C247 120.0 . . ?
C241 C242 C247 120.0 . . ?
N244 C243 C242 120.0 . . ?
N244 C243 N238 120.0 . . ?
C242 C243 N238 120.0 . . ?
C243 N244 C245 120.0 . . ?
N244 C245 C246 120.0 . . ?
N244 C245 C424 110.2(17) . . ?
C246 C245 C424 129.4(17) . . ?
C247 C246 C245 120.0 . . ?
O20 C247 C246 116.9(16) . . ?
O20 C247 C242 123.0(16) . . ?
C246 C247 C242 120.0 . . ?
C249 N248 C253 120.0 . . ?
N64 C249 N248 111.5(16) . . ?
N64 C249 C250 128.4(16) . . ?
N248 C249 C250 120.0 . . ?
C251 C250 C249 120.0 . . ?
C250 C251 C252 120.0 . . ?
C253 C252 C251 120.0 . . ?
C253 C252 C257 120.0 . . ?
C251 C252 C257 120.0 . . ?
C252 C253 N254 120.0 . . ?
C252 C253 N248 120.0 . . ?
N254 C253 N248 120.0 . . ?
C253 N254 C255 120.0 . . ?
C440 C255 N254 114(2) . . ?
C440 C255 C256 125(2) . . ?
N254 C255 C256 120.0 . . ?
C257 C256 C255 120.0 . . ?
O22 C257 C256 118.8(15) . . ?
O22 C257 C252 121.2(15) . . ?
C256 C257 C252 120.0 . . ?
O50 C258 C426 107(3) . . ?
C259 N258 C263 120.0 . . ?
C260 C259 N258 120.0 . . ?
C260 C259 N67 133(2) . . ?
N258 C259 N67 107(2) . . ?
C259 C260 C261 120.0 . . ?
C262 C261 C260 120.0 . . ?
C261 C262 C263 120.0 . . ?
C261 C262 C267 120.0 . . ?
C263 C262 C267 120.0 . . ?
N264 C263 C262 120.0 . . ?
N264 C263 N258 120.0 . . ?
C262 C263 N258 120.0 . . ?
C263 N264 C265 120.0 . . ?
C266 C265 N264 120.0 . . ?
C266 C265 C410 129(2) . . ?
N264 C265 C410 111(2) . . ?
C265 C266 C267 120.0 . . ?
O24 C267 C266 118.1(18) . . ?
O24 C267 C262 121.9(18) . . ?
C266 C267 C262 120.0 . . ?
C273 N268 C269 115(4) . . ?
O17 C268 N55 124(4) . . ?
O17 C268 C221 124(5) . . ?
N55 C268 C221 112(4) . . ?
C270 C269 N69 124(4) . . ?
C270 C269 N268 126(5) . . ?
N69 C269 N268 110(4) . . ?
C269 C270 C271 115(4) . . ?
C272 C271 C270 120(5) . . ?
C271 C272 C273 121(5) . . ?
C272 C273 N71 122(5) . . ?
C272 C273 N268 123(4) . . ?
N71 C273 N268 115(4) . . ?
C275 N274 C279 120.0 . . ?
N274 C275 C276 120.0 . . ?
N274 C275 C420 118(3) . . ?
C276 C275 C420 122(3) . . ?
C277 C276 C275 120.0 . . ?
O27 C277 C278 119(2) . . ?
O27 C277 C276 121(2) . . ?
C278 C277 C276 120.0 . . ?
C277 C278 C279 120.0 . . ?
C277 C278 C283 120.0 . . ?
C279 C278 C283 120.0 . . ?
C278 C279 C280 120.0 . . ?
C278 C279 N274 120.0 . . ?
C280 C279 N274 120.0 . . ?
C281 C280 C279 120.0 . . ?
C281 C280 N73 122.4(17) . . ?
C279 C280 N73 116.5(16) . . ?
C280 C281 C282 120.0 . . ?
C283 C282 C281 120.0 . . ?
C282 C283 C278 120.0 . . ?
C285 N284 C289 120.0 . . ?
N284 C285 C286 120.0 . . ?
N284 C285 C423 113(2) . . ?
C286 C285 C423 127(2) . . ?
C285 C286 C287 120.0 . . ?
O29 C287 C288 115.3(17) . . ?
O29 C287 C286 123.4(16) . . ?
C288 C287 C286 120.0 . . ?
C287 C288 C289 120.0 . . ?
C287 C288 C293 120.0 . . ?
C289 C288 C293 120.0 . . ?
C290 C289 C288 120.0 . . ?
C290 C289 N284 120.0 . . ?
C288 C289 N284 120.0 . . ?
C291 C290 C289 120.0 . . ?
C291 C290 N412 127.5(18) . . ?
C289 C290 N412 112.5(18) . . ?
C290 C291 C292 120.0 . . ?
C293 C292 C291 120.0 . . ?
C292 C293 C288 120.0 . . ?
C295 N294 C299 120.0 . . ?
N294 C295 C296 120.0 . . ?
N294 C295 C411 109(2) . . ?
C296 C295 C411 131(2) . . ?
C297 C296 C295 120.0 . . ?
O31 C297 C296 119.5(16) . . ?
O31 C297 C298 120.2(16) . . ?
C296 C297 C298 120.0 . . ?
C299 C298 C297 120.0 . . ?
C299 C298 C303 120.0 . . ?
C297 C298 C303 120.0 . . ?
C298 C299 C300 120.0 . . ?
C298 C299 N294 120.0 . . ?
C300 C299 N294 120.0 . . ?
C301 C300 C299 120.0 . . ?
C301 C300 N77 114.2(17) . . ?
C299 C300 N77 125.4(17) . . ?
C302 C301 C300 120.0 . . ?
C301 C302 C303 120.0 . . ?
C302 C303 C298 120.0 . . ?
O3 C310 C459 112(4) . . ?
O15 C326 C441 110(3) . . ?
N14 C327 O46 115(4) . . ?
N14 C327 C59 126(4) . . ?
O46 C327 C59 117(4) . . ?
C518 C340 O53 109(4) . . ?
O8 C346 N45 130(4) . . ?
O8 C346 C174 118(4) . . ?
N45 C346 C174 112(3) . . ?
O51 C348 C551 110(4) . . ?
O62 C362 C495 98(3) . . ?
O55 C364 C503 109(4) . . ?
O40 C367 N8 136(5) . . ?
O40 C367 C45 119(5) . . ?
N8 C367 C45 105(4) . . ?
C531 C368 O10 108(4) . . ?
O42 C377 N10 130(4) . . ?
O42 C377 C55 113(4) . . ?
N10 C377 C55 115(4) . . ?
O6 C386 N43 124(5) . . ?
O6 C386 C164 126(4) . . ?
N43 C386 C164 110(4) . . ?
O27 C394 C449 112(4) . . ?
O39 C400 N6 122(4) . . ?
O39 C400 C430 123(4) . . ?
N6 C400 C430 115(4) . . ?
O48 C401 N20 121(4) . . ?
O48 C401 C81 121(4) . . ?
N20 C401 C81 117(5) . . ?
N24 C402 O52 128(4) . . ?
N24 C402 C87 118(4) . . ?
O52 C402 C87 108(4) . . ?
O56 C405 N30 126(4) . . ?
O56 C405 C107 115(4) . . ?
N30 C405 C107 117(3) . . ?
O57 C406 N32 119(4) . . ?
O57 C406 C123 124(4) . . ?
N32 C406 C123 116(4) . . ?
C408 C407 O31 104(4) . . ?
C407 C408 C427 113(4) . . ?
C407 C408 C483 126(4) . . ?
C427 C408 C483 103(4) . . ?
O25 C410 N69 122(5) . . ?
O25 C410 C265 116(4) . . ?
N69 C410 C265 122(4) . . ?
O30 C411 N412 129(5) . . ?
O30 C411 C295 111(4) . . ?
N412 C411 C295 119(4) . . ?
C411 N412 C290 130(4) . . ?
C439 C413 O38 105(4) . . ?
O11 C415 N419 121(4) . . ?
O11 C415 C200 124(3) . . ?
N419 C415 C200 115(4) . . ?
O20 C416 C486 109(4) . . ?
O12 C417 C456 104(3) . . ?
O13 C418 C211 123(4) . . ?
O13 C418 N51 129(4) . . ?
C211 C418 N51 108(3) . . ?
C196 N419 C415 135(3) . . ?
O26 C420 N71 122(4) . . ?
O26 C420 C275 128(5) . . ?
N71 C420 C275 110(4) . . ?
O19 C422 N61 121(4) . . ?
O19 C422 C239 122(4) . . ?
N61 C422 C239 116(3) . . ?
O28 C423 N73 127(4) . . ?
O28 C423 C285 120(4) . . ?
N73 C423 C285 113(4) . . ?
O21 C424 N64 121(5) . . ?
O21 C424 C245 118(4) . . ?
N64 C424 C245 121(4) . . ?
O61 C425 N36 123(4) . . ?
O61 C425 C143 118(4) . . ?
N36 C425 C143 116(3) . . ?
N55 N426 C428 118(3) . . ?
C470 C426 C414 114(4) . . ?
C470 C426 C258 110(3) . . ?
C414 C426 C258 107(3) . . ?
O16 C428 N426 125(4) . . ?
O16 C428 C217 123(4) . . ?
N426 C428 C217 112(4) . . ?
C430 N429 C434 120.0 . . ?
N429 C430 C431 120.0 . . ?
N429 C430 C400 115(3) . . ?
C431 C430 C400 125(3) . . ?
C432 C431 C430 120.0 . . ?
C431 C432 C433 120.0 . . ?
C431 C432 O38 122.0(16) . . ?
C433 C432 O38 117.9(16) . . ?
C432 C433 C434 120.0 . . ?
C432 C433 C438 120.0 . . ?
C434 C433 C438 120.0 . . ?
C433 C434 C435 120.0 . . ?
C433 C434 N429 120.0 . . ?
C435 C434 N429 120.0 . . ?
C434 C435 C436 120.0 . . ?
C434 C435 N4 111.3(19) . . ?
C436 C435 N4 128.4(19) . . ?
C437 C436 C435 120.0 . . ?
C436 C437 C438 120.0 . . ?
C437 C438 C433 120.0 . . ?
C413 C439 C567 113(4) . . ?
C413 C439 C575 111(4) . . ?
C567 C439 C575 106(5) . . ?
O23 C440 N67 116(4) . . ?
O23 C440 C255 122(4) . . ?
N67 C440 C255 116(4) . . ?
C326 C441 C451 111(4) . . ?
C326 C441 C393 117(4) . . ?
C451 C441 C393 109(5) . . ?
C514 C442 O43 114(3) . . ?
O45 C446 C529 105(4) . . ?
O59 C448 C133 118(5) . . ?
O59 C448 N34 124(5) . . ?
C133 C448 N34 118(4) . . ?
C409 C449 C572 116(5) . . ?
C409 C449 C394 107(4) . . ?
C572 C449 C394 107(4) . . ?
C496 C456 C417 108(4) . . ?
C496 C456 C316 114(5) . . ?
C417 C456 C316 107(4) . . ?
C469 C458 C539 109(4) . . ?
C469 C458 C578 106(4) . . ?
C539 C458 C578 116(4) . . ?
C476 C459 C591 118(5) . . ?
C476 C459 C310 118(4) . . ?
C591 C459 C310 103(4) . . ?
O36 C460 C464 106(4) . . ?
C569 C463 C600 127(6) . . ?
C569 C463 C788 121(5) . . ?
C600 C463 C788 95(4) . . ?
C460 C464 C535 111(5) . . ?
C460 C464 C527 115(4) . . ?
C535 C464 C527 112(5) . . ?
C458 C469 O14 114(4) . . ?
C473 C471 C508 104(4) . . ?
C473 C471 C549 111(4) . . ?
C508 C471 C549 109(4) . . ?
C471 C473 O29 108(4) . . ?
O47 C477 N15 128(4) . . ?
O47 C477 C73 128(5) . . ?
N15 C477 C73 103(4) . . ?
C516 C478 O877 112(3) . . ?
O18 C482 N60 122(4) . . ?
O18 C482 C237 117(5) . . ?
N60 C482 C237 119(5) . . ?
C594 C486 C416 126(6) . . ?
C594 C486 C490 107(6) . . ?
C416 C486 C490 113(5) . . ?
C571 C495 C362 106(4) . . ?
C571 C495 C544 106(5) . . ?
C362 C495 C544 107(4) . . ?
O24 C497 C536 102(4) . . ?
C364 C503 C585 123(4) . . ?
C364 C503 C547 115(4) . . ?
C585 C503 C547 100(4) . . ?
O7 C506 C592 113(2) . . ?
O22 C509 C512 102(4) . . ?
C534 C512 C582 103(4) . . ?
C534 C512 C509 106(4) . . ?
C582 C512 C509 106(4) . . ?
C442 C514 C552 113(4) . . ?
C442 C514 C583 111(4) . . ?
C552 C514 C583 115(5) . . ?
C478 C516 C564 123(6) . . ?
C478 C516 C912 114(4) . . ?
C564 C516 C912 95(4) . . ?
C492 C518 C340 113(4) . . ?
C492 C518 C462 107(4) . . ?
C340 C518 C462 107(4) . . ?
O60 C520 C533 111(3) . . ?
C524 C521 C542 114(5) . . ?
C524 C521 C971 110(3) . . ?
C542 C521 C971 108(5) . . ?
O41 C524 C521 106(3) . . ?
C553 C529 C595 121(4) . . ?
C553 C529 C446 108(5) . . ?
C595 C529 C446 107(5) . . ?
C368 C531 C589 101(4) . . ?
C368 C531 C590 101(4) . . ?
C589 C531 C590 111(5) . . ?
C520 C533 C452 118(4) . . ?
C520 C533 C893 112(4) . . ?
C452 C533 C893 93(4) . . ?
C528 C536 C501 120(4) . . ?
C528 C536 C497 110(4) . . ?
C501 C536 C497 105(3) . . ?
C555 C540 C546 105(4) . . ?
C555 C540 C603 98(4) . . ?
C546 C540 C603 105(4) . . ?
O58 C546 C540 100(3) . . ?
C565 C551 C601 99(4) . . ?
C565 C551 C348 105(4) . . ?
C601 C551 C348 106(5) . . ?
C973 O555 C67 116(3) . . ?
C573 C592 C506 112(3) . . ?
C573 C592 C532 109(2) . . ?
C506 C592 C532 134(3) . . ?
O930 N744 O931 137(5) . . ?
O930 N744 C7 102(4) . . ?
O931 N744 C7 120(4) . . ?
O5 C788 C463 97(4) . . ?
C808 O800 C801 112(3) . . ?
O800 C801 C802 115(3) . . ?
O803 C802 C804 109(4) . . ?
O803 C802 C801 107(3) . . ?
C804 C802 C801 100(3) . . ?
O805 C804 C802 101(3) . . ?
O805 C804 C806 109(3) . . ?
C802 C804 C806 123(3) . . ?
O807 C806 C808 107(3) . . ?
O807 C806 C804 122(3) . . ?
C808 C806 C804 108(3) . . ?
O809 C808 O800 106(3) . . ?
O809 C808 C806 109(3) . . ?
O800 C808 C806 114(3) . . ?
O809 C808 C810 111(3) . . ?
O800 C808 C810 107(3) . . ?
C806 C808 C810 110(3) . . ?
O811 C810 C808 113(3) . . ?
C240 O877 C478 126(3) . . ?
C901 O900 C908 111(3) . . ?
O900 C901 C902 106(3) . . ?
O903 C902 C904 114(3) . . ?
O903 C902 C901 107(3) . . ?
C904 C902 C901 114(3) . . ?
O905 C904 C906 115(3) . . ?
O905 C904 C902 112(3) . . ?
C906 C904 C902 106(3) . . ?
O907 C906 C904 109(3) . . ?
O907 C906 C908 109(3) . . ?
C904 C906 C908 112(3) . . ?
O909 C908 O900 110(3) . . ?
O909 C908 C906 115(3) . . ?
O900 C908 C906 111(3) . . ?
O909 C908 C910 109(3) . . ?
O900 C908 C910 102(3) . . ?
C906 C908 C910 110(3) . . ?
O911 C910 C908 109(4) . . ?
O9 C911 N82 125(4) . . ?
O9 C911 C190 117(5) . . ?
N82 C911 C190 113(3) . . ?
O555 C973 C976 105(3) . . ?
C977 C976 C978 108(2) . . ?
C977 C976 C973 102(3) . . ?
C978 C976 C973 96(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
C6 N1 C2 C11 -171(2) . . . . ?
C6 N1 C2 C3 0.0 . . . . ?
C11 C2 C3 C4 172(2) . . . . ?
N1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 O34 170(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
O34 C4 C5 C6 -170(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
O34 C4 C5 C10 10(3) . . . . ?
C3 C4 C5 C10 180.0 . . . . ?
C4 C5 C6 C7 180.0 . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 N1 0.0 . . . . ?
C10 C5 C6 N1 180.0 . . . . ?
C2 N1 C6 C7 180.0 . . . . ?
C2 N1 C6 C5 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
N1 C6 C7 C8 180.0 . . . . ?
C5 C6 C7 N744 -175(3) . . . . ?
N1 C6 C7 N744 5(3) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
N744 C7 C8 C9 174(3) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C4 C5 C10 C9 180.0 . . . . ?
C18 N2 C11 O35 6(7) . . . . ?
C18 N2 C11 C2 -168(4) . . . . ?
N1 C2 C11 O35 153(4) . . . . ?
C3 C2 C11 O35 -18(6) . . . . ?
N1 C2 C11 N2 -33(4) . . . . ?
C3 C2 C11 N2 156(2) . . . . ?
C17 N12 C13 C14 0.0 . . . . ?
C17 N12 C13 C22 176(2) . . . . ?
N12 C13 C14 C15 0.0 . . . . ?
C22 C13 C14 C15 -175(3) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 O36 -178(2) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
O36 C15 C16 C17 178(3) . . . . ?
C14 C15 C16 C21 180.0 . . . . ?
O36 C15 C16 C21 -2(3) . . . . ?
C15 C16 C17 C18 180.0 . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 N12 0.0 . . . . ?
C21 C16 C17 N12 180.0 . . . . ?
C13 N12 C17 C18 180.0 . . . . ?
C13 N12 C17 C16 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
N12 C17 C18 C19 180.0 . . . . ?
C16 C17 C18 N2 160(3) . . . . ?
N12 C17 C18 N2 -20(3) . . . . ?
C11 N2 C18 C19 -26(5) . . . . ?
C11 N2 C18 C17 176(3) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
N2 C18 C19 C20 -157(3) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C15 C16 C21 C20 180.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C327 N14 N15 C477 -178(5) . . . . ?
C401 N20 N21 C076 69(6) . . . . ?
C435 N4 C22 O37 -26(9) . . . . ?
C435 N4 C22 C13 157(3) . . . . ?
N12 C13 C22 O37 162(3) . . . . ?
C14 C13 C22 O37 -23(5) . . . . ?
N12 C13 C22 N4 -21(5) . . . . ?
C14 C13 C22 N4 154(3) . . . . ?
C400 N6 C32 N37 178(4) . . . . ?
C400 N6 C32 C33 -8(8) . . . . ?
N37 C32 C33 C34 -3(7) . . . . ?
N6 C32 C33 C34 -176(5) . . . . ?
C3 C4 O34 C092 -3(4) . . . . ?
C5 C4 O34 C092 167(3) . . . . ?
C32 C33 C34 C35 6(8) . . . . ?
C33 C34 C35 C36 -10(7) . . . . ?
C16 C15 O36 C460 -170(3) . . . . ?
C14 C15 O36 C460 8(5) . . . . ?
C34 C35 C36 N37 14(8) . . . . ?
C34 C35 C36 N8 -173(4) . . . . ?
C367 N8 C36 N37 158(4) . . . . ?
C367 N8 C36 C35 -16(7) . . . . ?
C35 C36 N37 C32 -12(8) . . . . ?
N8 C36 N37 C32 175(4) . . . . ?
N6 C32 N37 C36 -180(4) . . . . ?
C33 C32 N37 C36 5(7) . . . . ?
C377 N10 C39 N38 163(4) . . . . ?
C377 N10 C39 C40 -22(6) . . . . ?
C43 N38 C39 N10 175(2) . . . . ?
C43 N38 C39 C40 0.0 . . . . ?
N10 C39 C40 C41 -174(3) . . . . ?
N38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C40 C41 C42 C47 180.0 . . . . ?
C41 C42 C43 N44 180.0 . . . . ?
C47 C42 C43 N44 0.0 . . . . ?
C41 C42 C43 N38 0.0 . . . . ?
C47 C42 C43 N38 180.0 . . . . ?
C39 N38 C43 N44 180.0 . . . . ?
C39 N38 C43 C42 0.0 . . . . ?
C42 C43 N44 C45 0.0 . . . . ?
N38 C43 N44 C45 180.0 . . . . ?
C43 N44 C45 C46 0.0 . . . . ?
C43 N44 C45 C367 -175(3) . . . . ?
N44 C45 C46 C47 0.0 . . . . ?
C367 C45 C46 C47 174(3) . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C45 C46 C47 O41 173(3) . . . . ?
C41 C42 C47 C46 180.0 . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
C41 C42 C47 O41 6(3) . . . . ?
C43 C42 C47 O41 -174(3) . . . . ?
C524 O41 C47 C46 -3(5) . . . . ?
C524 O41 C47 C42 171(3) . . . . ?
C53 N48 C49 C50 -3(5) . . . . ?
C53 N48 C49 N13 176(3) . . . . ?
C226 N13 C49 N48 176(4) . . . . ?
C226 N13 C49 C50 -4(6) . . . . ?
N48 C49 C50 C51 2(6) . . . . ?
N13 C49 C50 C51 -177(3) . . . . ?
C49 C50 C51 C52 -1(5) . . . . ?
C50 C51 C52 C53 1(5) . . . . ?
C50 C51 C52 C57 180(3) . . . . ?
C51 C52 C53 N54 177(4) . . . . ?
C57 C52 C53 N54 -2(6) . . . . ?
C51 C52 C53 N48 -3(6) . . . . ?
C57 C52 C53 N48 179(3) . . . . ?
C49 N48 C53 N54 -176(3) . . . . ?
C49 N48 C53 C52 4(5) . . . . ?
C52 C53 N54 C55 5(6) . . . . ?
N48 C53 N54 C55 -175(3) . . . . ?
C53 N54 C55 C56 0(6) . . . . ?
C53 N54 C55 C377 171(3) . . . . ?
N54 C55 C56 C57 -10(6) . . . . ?
C377 C55 C56 C57 -180(4) . . . . ?
C442 O43 C57 C56 8(6) . . . . ?
C442 O43 C57 C52 171(4) . . . . ?
C55 C56 C57 O43 175(4) . . . . ?
C55 C56 C57 C52 12(5) . . . . ?
C53 C52 C57 O43 -173(4) . . . . ?
C51 C52 C57 O43 8(5) . . . . ?
C53 C52 C57 C56 -8(5) . . . . ?
C51 C52 C57 C56 174(3) . . . . ?
C169 N41 C060 O4 -23(7) . . . . ?
C169 N41 C060 C154 175(3) . . . . ?
C482 N60 N61 C422 -171(4) . . . . ?
C63 N58 C59 C60 0.0 . . . . ?
C63 N58 C59 C327 171(2) . . . . ?
N58 C59 C60 C61 0.0 . . . . ?
C327 C59 C60 C61 -169(3) . . . . ?
N58 C59 C60 O45 173(2) . . . . ?
C327 C59 C60 O45 4(3) . . . . ?
C446 O45 C60 C59 -154(3) . . . . ?
C446 O45 C60 C61 18(4) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
O45 C60 C61 C62 -172(2) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C60 C61 C62 C67 180.0 . . . . ?
C61 C62 C63 C64 180.0 . . . . ?
C67 C62 C63 C64 0.0 . . . . ?
C61 C62 C63 N58 0.0 . . . . ?
C67 C62 C63 N58 180.0 . . . . ?
C59 N58 C63 C64 180.0 . . . . ?
C59 N58 C63 C62 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
N58 C63 C64 C65 180.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C63 C64 C65 C226 -175(2) . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C226 C65 C66 C67 175(2) . . . . ?
C65 C66 C67 C62 0.0 . . . . ?
C65 C66 C67 O555 -176(2) . . . . ?
C63 C62 C67 C66 0.0 . . . . ?
C61 C62 C67 C66 180.0 . . . . ?
C63 C62 C67 O555 176(2) . . . . ?
C61 C62 C67 O555 -4(2) . . . . ?
C73 N68 C69 C70 -9(9) . . . . ?
C73 N68 C69 C76 174(5) . . . . ?
N68 C69 C70 C71 1(8) . . . . ?
C76 C69 C70 C71 178(4) . . . . ?
C69 C70 C71 C72 7(7) . . . . ?
C70 C71 C72 C73 -8(7) . . . . ?
C69 N68 C73 C477 -173(5) . . . . ?
C69 N68 C73 C72 7(8) . . . . ?
C71 C72 C73 N68 0(7) . . . . ?
C71 C72 C73 C477 -180(4) . . . . ?
C79 N74 N75 C76 13(7) . . . . ?
N74 N75 C76 C77 -11(7) . . . . ?
N74 N75 C76 C69 178(4) . . . . ?
N68 C69 C76 N75 168(4) . . . . ?
C70 C69 C76 N75 -9(7) . . . . ?
N68 C69 C76 C77 -4(7) . . . . ?
C70 C69 C76 C77 179(5) . . . . ?
N20 N21 C076 O49 -7(7) . . . . ?
N20 N21 C076 C93 169(3) . . . . ?
N75 C76 C77 C78 7(8) . . . . ?
C69 C76 C77 C78 178(5) . . . . ?
C76 C77 C78 C79 -3(7) . . . . ?
N75 N74 C79 C78 -11(8) . . . . ?
N75 N74 C79 C85 173(4) . . . . ?
C77 C78 C79 N74 5(8) . . . . ?
C77 C78 C79 C85 -178(5) . . . . ?
C85 N80 C81 C82 0(8) . . . . ?
C85 N80 C81 C401 -178(4) . . . . ?
N80 C81 C82 C83 -1(7) . . . . ?
C401 C81 C82 C83 177(5) . . . . ?
C81 C82 C83 C84 3(8) . . . . ?
C82 C83 C84 C85 -5(8) . . . . ?
C81 N80 C85 C84 -2(8) . . . . ?
C81 N80 C85 C79 170(4) . . . . ?
C83 C84 C85 N80 4(8) . . . . ?
C83 C84 C85 C79 -167(5) . . . . ?
N74 C79 C85 N80 -177(5) . . . . ?
C78 C79 C85 N80 7(7) . . . . ?
N74 C79 C85 C84 -5(8) . . . . ?
C78 C79 C85 C84 178(4) . . . . ?
C4 O34 C092 C183 -162(3) . . . . ?
C91 N86 C87 C88 0.0 . . . . ?
C91 N86 C87 C402 176(2) . . . . ?
N86 C87 C88 C89 0.0 . . . . ?
C402 C87 C88 C89 -175(3) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C87 C88 C89 O51 178(3) . . . . ?
C348 O51 C89 C88 -5(5) . . . . ?
C348 O51 C89 C90 173(3) . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
O51 C89 C90 C91 -178(3) . . . . ?
C88 C89 C90 C95 180.0 . . . . ?
O51 C89 C90 C95 2(3) . . . . ?
C89 C90 C91 C92 180.0 . . . . ?
C95 C90 C91 C92 0.0 . . . . ?
C89 C90 C91 N86 0.0 . . . . ?
C95 C90 C91 N86 180.0 . . . . ?
C87 N86 C91 C92 180.0 . . . . ?
C87 N86 C91 C90 0.0 . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
N86 C91 C92 C93 180.0 . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C91 C92 C93 C076 -175(2) . . . . ?
O49 C076 C93 C94 -41(5) . . . . ?
N21 C076 C93 C94 143(3) . . . . ?
O49 C076 C93 C92 134(4) . . . . ?
N21 C076 C93 C92 -43(4) . . . . ?
C92 C93 C94 C95 0.0 . . . . ?
C076 C93 C94 C95 174(3) . . . . ?
C92 C93 C94 O50 179(2) . . . . ?
C076 C93 C94 O50 -7(3) . . . . ?
C258 O50 C94 C93 -172(3) . . . . ?
C258 O50 C94 C95 7(4) . . . . ?
C93 C94 C95 C90 0.0 . . . . ?
O50 C94 C95 C90 -179(2) . . . . ?
C91 C90 C95 C94 0.0 . . . . ?
C89 C90 C95 C94 180.0 . . . . ?
C101 N96 C97 C98 0.0 . . . . ?
C101 N96 C97 C142 -173(2) . . . . ?
N96 C97 C98 C99 0.0 . . . . ?
C142 C97 C98 C99 172(3) . . . . ?
C340 O53 C99 C98 -10(4) . . . . ?
C340 O53 C99 C100 169(3) . . . . ?
C97 C98 C99 O53 178(2) . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
O53 C99 C100 C101 -178(2) . . . . ?
C98 C99 C100 C101 0.0 . . . . ?
O53 C99 C100 C105 2(2) . . . . ?
C98 C99 C100 C105 180.0 . . . . ?
C99 C100 C101 N102 180.0 . . . . ?
C105 C100 C101 N102 0.0 . . . . ?
C99 C100 C101 N96 0.0 . . . . ?
C105 C100 C101 N96 180.0 . . . . ?
C97 N96 C101 C100 0.0 . . . . ?
C97 N96 C101 N102 180.0 . . . . ?
C100 C101 N102 C103 0.0 . . . . ?
N96 C101 N102 C103 180.0 . . . . ?
C402 N24 C103 N102 169(5) . . . . ?
C402 N24 C103 C104 -3(7) . . . . ?
C101 N102 C103 N24 -173(2) . . . . ?
C101 N102 C103 C104 0.0 . . . . ?
N24 C103 C104 C105 171(3) . . . . ?
N102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C100 0.0 . . . . ?
C101 C100 C105 C104 0.0 . . . . ?
C99 C100 C105 C104 180.0 . . . . ?
C111 N106 C107 C108 0.0 . . . . ?
C111 N106 C107 C405 175(2) . . . . ?
N106 C107 C108 C109 0.0 . . . . ?
C405 C107 C108 C109 -174(2) . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C107 C108 C109 O55 -176(3) . . . . ?
C364 O55 C109 C108 -3(4) . . . . ?
C364 O55 C109 C110 -179(3) . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
O55 C109 C110 C111 177(3) . . . . ?
C108 C109 C110 C115 180.0 . . . . ?
O55 C109 C110 C115 -3(3) . . . . ?
C109 C110 C111 N112 180.0 . . . . ?
C115 C110 C111 N112 0.0 . . . . ?
C109 C110 C111 N106 0.0 . . . . ?
C115 C110 C111 N106 180.0 . . . . ?
C107 N106 C111 N112 180.0 . . . . ?
C107 N106 C111 C110 0.0 . . . . ?
C110 C111 N112 C113 0.0 . . . . ?
N106 C111 N112 C113 180.0 . . . . ?
C111 N112 C113 C114 0.0 . . . . ?
C111 N112 C113 N27 174(3) . . . . ?
C142 N27 C113 N112 170(3) . . . . ?
C142 N27 C113 C114 -18(6) . . . . ?
N112 C113 C114 C115 0.0 . . . . ?
N27 C113 C114 C115 -170(4) . . . . ?
C113 C114 C115 C110 0.0 . . . . ?
C111 C110 C115 C114 0.0 . . . . ?
C109 C110 C115 C114 180.0 . . . . ?
C121 N116 C117 C118 -10(7) . . . . ?
C121 N116 C117 N32 178(4) . . . . ?
C406 N32 C117 C118 10(8) . . . . ?
C406 N32 C117 N116 -178(4) . . . . ?
N116 C117 C118 C119 11(8) . . . . ?
N32 C117 C118 C119 -178(5) . . . . ?
C117 C118 C119 C120 -8(8) . . . . ?
C118 C119 C120 C121 4(7) . . . . ?
C405 N30 C121 N116 172(4) . . . . ?
C405 N30 C121 C120 -12(7) . . . . ?
C117 N116 C121 N30 -178(4) . . . . ?
C117 N116 C121 C120 6(7) . . . . ?
C119 C120 C121 N30 -179(4) . . . . ?
C119 C120 C121 N116 -3(6) . . . . ?
C127 N122 C123 C124 0.0 . . . . ?
C127 N122 C123 C406 176(3) . . . . ?
N122 C123 C124 C125 0.0 . . . . ?
C406 C123 C124 C125 -176(3) . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C123 C124 C125 O58 179(3) . . . . ?
C546 O58 C125 C124 -4(5) . . . . ?
C546 O58 C125 C126 175(3) . . . . ?
C124 C125 C126 C127 0.0 . . . . ?
O58 C125 C126 C127 -179(3) . . . . ?
C124 C125 C126 C131 180.0 . . . . ?
O58 C125 C126 C131 1(3) . . . . ?
C125 C126 C127 C128 180.0 . . . . ?
C131 C126 C127 C128 0.0 . . . . ?
C125 C126 C127 N122 0.0 . . . . ?
C131 C126 C127 N122 180.0 . . . . ?
C123 N122 C127 C128 180.0 . . . . ?
C123 N122 C127 C126 0.0 . . . . ?
C448 N34 C128 C127 -172(4) . . . . ?
C448 N34 C128 C129 5(6) . . . . ?
C126 C127 C128 N34 178(3) . . . . ?
N122 C127 C128 N34 -2(3) . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
N122 C127 C128 C129 180.0 . . . . ?
N34 C128 C129 C130 -177(3) . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C128 C129 C130 C131 0.0 . . . . ?
C129 C130 C131 C126 0.0 . . . . ?
C125 C126 C131 C130 180.0 . . . . ?
C127 C126 C131 C130 0.0 . . . . ?
C137 N132 C133 C134 0.0 . . . . ?
C137 N132 C133 C448 -177(3) . . . . ?
N132 C133 C134 C135 0.0 . . . . ?
C448 C133 C134 C135 176(4) . . . . ?
C520 O60 C135 C136 -145(3) . . . . ?
C520 O60 C135 C134 40(4) . . . . ?
C133 C134 C135 O60 175(3) . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
O60 C135 C136 C137 -175(3) . . . . ?
C134 C135 C136 C137 0.0 . . . . ?
O60 C135 C136 C141 5(3) . . . . ?
C134 C135 C136 C141 180.0 . . . . ?
C135 C136 C137 C138 180.0 . . . . ?
C141 C136 C137 C138 0.0 . . . . ?
C135 C136 C137 N132 0.0 . . . . ?
C141 C136 C137 N132 180.0 . . . . ?
C133 N132 C137 C138 180.0 . . . . ?
C133 N132 C137 C136 0.0 . . . . ?
C425 N36 C138 C137 172(4) . . . . ?
C425 N36 C138 C139 -17(6) . . . . ?
C136 C137 C138 N36 171(3) . . . . ?
N132 C137 C138 N36 -9(3) . . . . ?
C136 C137 C138 C139 0.0 . . . . ?
N132 C137 C138 C139 180.0 . . . . ?
N36 C138 C139 C140 -170(3) . . . . ?
C137 C138 C139 C140 0.0 . . . . ?
C138 C139 C140 C141 0.0 . . . . ?
C139 C140 C141 C136 0.0 . . . . ?
C137 C136 C141 C140 0.0 . . . . ?
C135 C136 C141 C140 180.0 . . . . ?
C113 N27 C142 O54 1(8) . . . . ?
C113 N27 C142 C97 -162(3) . . . . ?
C98 C97 C142 O54 14(6) . . . . ?
N96 C97 C142 O54 -173(3) . . . . ?
C98 C97 C142 N27 -180(2) . . . . ?
N96 C97 C142 N27 -7(4) . . . . ?
C147 N142 C143 C144 0.0 . . . . ?
C147 N142 C143 C425 -180(2) . . . . ?
N142 C143 C144 C145 0.0 . . . . ?
C425 C143 C144 C145 180(2) . . . . ?
C143 C144 C145 C146 0.0 . . . . ?
C143 C144 C145 O62 172(2) . . . . ?
C362 O62 C145 C144 -10(4) . . . . ?
C362 O62 C145 C146 162(3) . . . . ?
C144 C145 C146 C147 0.0 . . . . ?
O62 C145 C146 C147 -172(2) . . . . ?
C144 C145 C146 C151 180.0 . . . . ?
O62 C145 C146 C151 8(2) . . . . ?
C145 C146 C147 C148 180.0 . . . . ?
C151 C146 C147 C148 0.0 . . . . ?
C145 C146 C147 N142 0.0 . . . . ?
C151 C146 C147 N142 180.0 . . . . ?
C143 N142 C147 C148 180.0 . . . . ?
C143 N142 C147 C146 0.0 . . . . ?
C146 C147 C148 C149 0.0 . . . . ?
N142 C147 C148 C149 180.0 . . . . ?
C146 C147 C148 N152 168(2) . . . . ?
N142 C147 C148 N152 -12(2) . . . . ?
C147 C148 C149 C150 0.0 . . . . ?
N152 C148 C149 C150 -167(3) . . . . ?
C148 C149 C150 C151 0.0 . . . . ?
C149 C150 C151 C146 0.0 . . . . ?
C147 C146 C151 C150 0.0 . . . . ?
C145 C146 C151 C150 180.0 . . . . ?
C147 C148 N152 O63 -28(5) . . . . ?
C149 C148 N152 O63 140(4) . . . . ?
C147 C148 N152 O64 151(2) . . . . ?
C149 C148 N152 O64 -42(3) . . . . ?
C158 N153 C154 C155 0.0 . . . . ?
C158 N153 C154 C060 -173(3) . . . . ?
O4 C060 C154 N153 -157(4) . . . . ?
N41 C060 C154 N153 6(4) . . . . ?
O4 C060 C154 C155 30(6) . . . . ?
N41 C060 C154 C155 -166(2) . . . . ?
N153 C154 C155 C156 0.0 . . . . ?
C060 C154 C155 C156 173(3) . . . . ?
C310 O3 C156 C157 -169(3) . . . . ?
C310 O3 C156 C155 11(5) . . . . ?
C154 C155 C156 O3 -179(3) . . . . ?
C154 C155 C156 C157 0.0 . . . . ?
O3 C156 C157 C158 179(2) . . . . ?
C155 C156 C157 C158 0.0 . . . . ?
O3 C156 C157 C162 -1(2) . . . . ?
C155 C156 C157 C162 180.0 . . . . ?
C156 C157 C158 C159 180.0 . . . . ?
C162 C157 C158 C159 0.0 . . . . ?
C156 C157 C158 N153 0.0 . . . . ?
C162 C157 C158 N153 180.0 . . . . ?
C154 N153 C158 C159 180.0 . . . . ?
C154 N153 C158 C157 0.0 . . . . ?
C157 C158 C159 C160 0.0 . . . . ?
N153 C158 C159 C160 180.0 . . . . ?
C157 C158 C159 N39 178(3) . . . . ?
N153 C158 C159 N39 -2(3) . . . . ?
O1 N39 C159 C158 43(5) . . . . ?
O2 N39 C159 C158 -144(3) . . . . ?
O1 N39 C159 C160 -139(3) . . . . ?
O2 N39 C159 C160 34(5) . . . . ?
C158 C159 C160 C161 0.0 . . . . ?
N39 C159 C160 C161 -178(3) . . . . ?
C159 C160 C161 C162 0.0 . . . . ?
C160 C161 C162 C157 0.0 . . . . ?
C156 C157 C162 C161 180.0 . . . . ?
C158 C157 C162 C161 0.0 . . . . ?
C168 N163 C164 C165 0.0 . . . . ?
C168 N163 C164 C386 -178(3) . . . . ?
N163 C164 C165 C166 0.0 . . . . ?
C386 C164 C165 C166 178(3) . . . . ?
C164 C165 C166 C167 0.0 . . . . ?
C164 C165 C166 O5 165(3) . . . . ?
C788 O5 C166 C165 -14(4) . . . . ?
C788 O5 C166 C167 152(3) . . . . ?
C165 C166 C167 C168 0.0 . . . . ?
O5 C166 C167 C168 -166(2) . . . . ?
C165 C166 C167 C172 180.0 . . . . ?
O5 C166 C167 C172 14(2) . . . . ?
C166 C167 C168 C169 180.0 . . . . ?
C172 C167 C168 C169 0.0 . . . . ?
C166 C167 C168 N163 0.0 . . . . ?
C172 C167 C168 N163 180.0 . . . . ?
C164 N163 C168 C169 180.0 . . . . ?
C164 N163 C168 C167 0.0 . . . . ?
C167 C168 C169 C170 0.0 . . . . ?
N163 C168 C169 C170 180.0 . . . . ?
C167 C168 C169 N41 -170(2) . . . . ?
N163 C168 C169 N41 10(2) . . . . ?
C060 N41 C169 C168 -157(3) . . . . ?
C060 N41 C169 C170 35(4) . . . . ?
C168 C169 C170 C171 0.0 . . . . ?
N41 C169 C170 C171 168(3) . . . . ?
C169 C170 C171 C172 0.0 . . . . ?
C170 C171 C172 C167 0.0 . . . . ?
C168 C167 C172 C171 0.0 . . . . ?
C166 C167 C172 C171 180.0 . . . . ?
C178 N173 C174 C175 0.0 . . . . ?
C178 N173 C174 C346 180(2) . . . . ?
N173 C174 C175 C176 0.0 . . . . ?
C346 C174 C175 C176 -180(3) . . . . ?
C506 O7 C176 C177 177(3) . . . . ?
C506 O7 C176 C175 2(4) . . . . ?
C174 C175 C176 O7 175(3) . . . . ?
C174 C175 C176 C177 0.0 . . . . ?
O7 C176 C177 C178 -175(2) . . . . ?
C175 C176 C177 C178 0.0 . . . . ?
O7 C176 C177 C182 5(2) . . . . ?
C175 C176 C177 C182 180.0 . . . . ?
C176 C177 C178 C179 180.0 . . . . ?
C182 C177 C178 C179 0.0 . . . . ?
C176 C177 C178 N173 0.0 . . . . ?
C182 C177 C178 N173 180.0 . . . . ?
C174 N173 C178 C179 180.0 . . . . ?
C174 N173 C178 C177 0.0 . . . . ?
C177 C178 C179 C180 0.0 . . . . ?
N173 C178 C179 C180 180.0 . . . . ?
C177 C178 C179 N43 -172(2) . . . . ?
N173 C178 C179 N43 8(2) . . . . ?
C386 N43 C179 C178 -179(4) . . . . ?
C386 N43 C179 C180 9(5) . . . . ?
C178 C179 C180 C181 0.0 . . . . ?
N43 C179 C180 C181 171(2) . . . . ?
C179 C180 C181 C182 0.0 . . . . ?
C180 C181 C182 C177 0.0 . . . . ?
C176 C177 C182 C181 180.0 . . . . ?
C178 C177 C182 C181 0.0 . . . . ?
O34 C092 C183 C421 47(5) . . . . ?
O34 C092 C183 C487 173(3) . . . . ?
C346 N45 C184 N183 174(4) . . . . ?
C346 N45 C184 C185 -7(7) . . . . ?
C188 N183 C184 N45 179(4) . . . . ?
C188 N183 C184 C185 1(7) . . . . ?
N45 C184 C185 C186 -178(4) . . . . ?
N183 C184 C185 C186 0(7) . . . . ?
C184 C185 C186 C187 -3(7) . . . . ?
C185 C186 C187 C188 6(7) . . . . ?
C184 N183 C188 C187 3(7) . . . . ?
C184 N183 C188 N82 179(4) . . . . ?
C186 C187 C188 N183 -6(8) . . . . ?
C186 C187 C188 N82 178(5) . . . . ?
C911 N82 C188 N183 -178(5) . . . . ?
C911 N82 C188 C187 -2(8) . . . . ?
C194 N189 C190 C191 0.0 . . . . ?
C194 N189 C190 C911 166(2) . . . . ?
N189 C190 C191 C192 0.0 . . . . ?
C911 C190 C191 C192 -162(3) . . . . ?
C368 O10 C192 C193 176(3) . . . . ?
C368 O10 C192 C191 -3(4) . . . . ?
C190 C191 C192 O10 179(3) . . . . ?
C190 C191 C192 C193 0.0 . . . . ?
O10 C192 C193 C194 -179(3) . . . . ?
C191 C192 C193 C194 0.0 . . . . ?
O10 C192 C193 C198 1(3) . . . . ?
C191 C192 C193 C198 180.0 . . . . ?
C192 C193 C194 N195 180.0 . . . . ?
C198 C193 C194 N195 0.0 . . . . ?
C192 C193 C194 N189 0.0 . . . . ?
C198 C193 C194 N189 180.0 . . . . ?
C190 N189 C194 N195 180.0 . . . . ?
C190 N189 C194 C193 0.0 . . . . ?
C193 C194 N195 C196 0.0 . . . . ?
N189 C194 N195 C196 180.0 . . . . ?
C194 N195 C196 N419 176(2) . . . . ?
C194 N195 C196 C197 0.0 . . . . ?
N419 C196 C197 C198 -175(3) . . . . ?
N195 C196 C197 C198 0.0 . . . . ?
C196 C197 C198 C193 0.0 . . . . ?
C192 C193 C198 C197 180.0 . . . . ?
C194 C193 C198 C197 0.0 . . . . ?
C204 N199 C200 C201 -12(5) . . . . ?
C204 N199 C200 C415 -170(3) . . . . ?
N199 C200 C201 C202 11(6) . . . . ?
C415 C200 C201 C202 170(4) . . . . ?
C417 O12 C202 C201 5(6) . . . . ?
C417 O12 C202 C209 -174(4) . . . . ?
C200 C201 C202 O12 177(4) . . . . ?
C200 C201 C202 C209 -4(5) . . . . ?
C200 N199 C204 N205 -179(3) . . . . ?
C200 N199 C204 C209 7(5) . . . . ?
N199 C204 N205 C206 176(3) . . . . ?
C209 C204 N205 C206 -10(5) . . . . ?
C204 N205 C206 N51 -175(3) . . . . ?
C204 N205 C206 C207 10(6) . . . . ?
C418 N51 C206 N205 -175(4) . . . . ?
C418 N51 C206 C207 1(6) . . . . ?
N205 C206 C207 C208 -8(5) . . . . ?
N51 C206 C207 C208 176(4) . . . . ?
C206 C207 C208 C209 7(5) . . . . ?
C207 C208 C209 C204 -9(6) . . . . ?
C207 C208 C209 C202 176(4) . . . . ?
N199 C204 C209 C208 -177(3) . . . . ?
N205 C204 C209 C208 9(5) . . . . ?
N199 C204 C209 C202 -1(6) . . . . ?
N205 C204 C209 C202 -175(3) . . . . ?
O12 C202 C209 C208 -5(6) . . . . ?
C201 C202 C209 C208 176(4) . . . . ?
O12 C202 C209 C204 179(3) . . . . ?
C201 C202 C209 C204 0(5) . . . . ?
C215 N210 C211 C212 0.0 . . . . ?
C215 N210 C211 C418 169(2) . . . . ?
N210 C211 C212 C213 0.0 . . . . ?
C418 C211 C212 C213 -168(2) . . . . ?
C211 C212 C213 C214 0.0 . . . . ?
C211 C212 C213 O14 179(2) . . . . ?
C469 O14 C213 C212 16(4) . . . . ?
C469 O14 C213 C214 -165(3) . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
O14 C213 C214 C215 -179(2) . . . . ?
C212 C213 C214 C219 180.0 . . . . ?
O14 C213 C214 C219 1(2) . . . . ?
C213 C214 C215 C216 180.0 . . . . ?
C219 C214 C215 C216 0.0 . . . . ?
C213 C214 C215 N210 0.0 . . . . ?
C219 C214 C215 N210 180.0 . . . . ?
C211 N210 C215 C216 180.0 . . . . ?
C211 N210 C215 C214 0.0 . . . . ?
C214 C215 C216 C217 0.0 . . . . ?
N210 C215 C216 C217 180.0 . . . . ?
C215 C216 C217 C218 0.0 . . . . ?
C215 C216 C217 C428 178(2) . . . . ?
C216 C217 C218 C219 0.0 . . . . ?
C428 C217 C218 C219 -178(3) . . . . ?
C216 C217 C218 O15 -174(2) . . . . ?
C428 C217 C218 O15 8(3) . . . . ?
C326 O15 C218 C219 7(4) . . . . ?
C326 O15 C218 C217 -179(3) . . . . ?
C217 C218 C219 C214 0.0 . . . . ?
O15 C218 C219 C214 173(2) . . . . ?
C213 C214 C219 C218 180.0 . . . . ?
C215 C214 C219 C218 0.0 . . . . ?
C225 N220 C221 C222 7(7) . . . . ?
C225 N220 C221 C268 177(4) . . . . ?
N220 C221 C222 C223 -5(7) . . . . ?
C268 C221 C222 C223 -175(4) . . . . ?
C221 C222 C223 C224 -1(7) . . . . ?
C222 C223 C224 C225 5(6) . . . . ?
C221 N220 C225 C231 -177(4) . . . . ?
C221 N220 C225 C224 -3(7) . . . . ?
C223 C224 C225 N220 -3(6) . . . . ?
C223 C224 C225 C231 170(4) . . . . ?
C49 N13 C226 O44 -5(8) . . . . ?
C49 N13 C226 C65 179(3) . . . . ?
C64 C65 C226 N13 -9(4) . . . . ?
C66 C65 C226 N13 176(2) . . . . ?
C64 C65 C226 O44 174(3) . . . . ?
C66 C65 C226 O44 -1(5) . . . . ?
C231 N226 N227 C228 12(6) . . . . ?
N226 N227 C228 C233 168(4) . . . . ?
N226 N227 C228 C229 -7(7) . . . . ?
N227 C228 C229 C230 -1(7) . . . . ?
C233 C228 C229 C230 -176(5) . . . . ?
C228 C229 C230 C231 2(8) . . . . ?
C229 C230 C231 C225 177(5) . . . . ?
C229 C230 C231 N226 3(8) . . . . ?
N220 C225 C231 C230 -3(8) . . . . ?
C224 C225 C231 C230 -176(5) . . . . ?
N220 C225 C231 N226 171(4) . . . . ?
C224 C225 C231 N226 -2(7) . . . . ?
N227 N226 C231 C230 -10(7) . . . . ?
N227 N226 C231 C225 176(4) . . . . ?
N227 C228 C233 C234 12(7) . . . . ?
C229 C228 C233 C234 -173(5) . . . . ?
N227 C228 C233 N232 179(4) . . . . ?
C229 C228 C233 N232 -6(7) . . . . ?
C237 N232 C233 C228 -178(4) . . . . ?
C237 N232 C233 C234 -9(6) . . . . ?
C228 C233 C234 C235 175(5) . . . . ?
N232 C233 C234 C235 7(7) . . . . ?
C233 C234 C235 C236 -2(8) . . . . ?
C234 C235 C236 C237 1(9) . . . . ?
C235 C236 C237 N232 -5(10) . . . . ?
C235 C236 C237 C482 -178(5) . . . . ?
C233 N232 C237 C236 9(9) . . . . ?
C233 N232 C237 C482 -176(4) . . . . ?
C243 N238 C239 C240 0.0 . . . . ?
C243 N238 C239 C422 179(2) . . . . ?
N238 C239 C240 C241 0.0 . . . . ?
C422 C239 C240 C241 -179(2) . . . . ?
N238 C239 C240 O877 -176(2) . . . . ?
C422 C239 C240 O877 5(3) . . . . ?
C239 C240 C241 C242 0.0 . . . . ?
O877 C240 C241 C242 176(2) . . . . ?
C240 C241 C242 C243 0.0 . . . . ?
C240 C241 C242 C247 180.0 . . . . ?
C241 C242 C243 N244 180.0 . . . . ?
C247 C242 C243 N244 0.0 . . . . ?
C241 C242 C243 N238 0.0 . . . . ?
C247 C242 C243 N238 180.0 . . . . ?
C239 N238 C243 N244 180.0 . . . . ?
C239 N238 C243 C242 0.0 . . . . ?
C242 C243 N244 C245 0.0 . . . . ?
N238 C243 N244 C245 180.0 . . . . ?
C243 N244 C245 C246 0.0 . . . . ?
C243 N244 C245 C424 173(2) . . . . ?
N244 C245 C246 C247 0.0 . . . . ?
C424 C245 C246 C247 -172(2) . . . . ?
C416 O20 C247 C246 -5(5) . . . . ?
C416 O20 C247 C242 171(4) . . . . ?
C245 C246 C247 O20 176(2) . . . . ?
C245 C246 C247 C242 0.0 . . . . ?
C243 C242 C247 O20 -176(2) . . . . ?
C241 C242 C247 O20 4(2) . . . . ?
C243 C242 C247 C246 0.0 . . . . ?
C241 C242 C247 C246 180.0 . . . . ?
C424 N64 C249 N248 179(4) . . . . ?
C424 N64 C249 C250 -5(6) . . . . ?
C253 N248 C249 N64 176(2) . . . . ?
C253 N248 C249 C250 0.0 . . . . ?
N64 C249 C250 C251 -176(2) . . . . ?
N248 C249 C250 C251 0.0 . . . . ?
C249 C250 C251 C252 0.0 . . . . ?
C250 C251 C252 C253 0.0 . . . . ?
C250 C251 C252 C257 180.0 . . . . ?
C251 C252 C253 N254 180.0 . . . . ?
C257 C252 C253 N254 0.0 . . . . ?
C251 C252 C253 N248 0.0 . . . . ?
C257 C252 C253 N248 180.0 . . . . ?
C249 N248 C253 C252 0.0 . . . . ?
C249 N248 C253 N254 180.0 . . . . ?
C252 C253 N254 C255 0.0 . . . . ?
N248 C253 N254 C255 180.0 . . . . ?
C253 N254 C255 C440 169(3) . . . . ?
C253 N254 C255 C256 0.0 . . . . ?
C440 C255 C256 C257 -168(3) . . . . ?
N254 C255 C256 C257 0.0 . . . . ?
C509 O22 C257 C256 5(4) . . . . ?
C509 O22 C257 C252 -174(3) . . . . ?
C255 C256 C257 O22 -179.0(17) . . . . ?
C255 C256 C257 C252 0.0 . . . . ?
C253 C252 C257 O22 179.0(18) . . . . ?
C251 C252 C257 O22 -1.0(18) . . . . ?
C253 C252 C257 C256 0.0 . . . . ?
C251 C252 C257 C256 180.0 . . . . ?
C94 O50 C258 C426 -176(3) . . . . ?
C263 N258 C259 C260 0.0 . . . . ?
C263 N258 C259 N67 -180(2) . . . . ?
C440 N67 C259 C260 -4(5) . . . . ?
C440 N67 C259 N258 176(3) . . . . ?
N258 C259 C260 C261 0.0 . . . . ?
N67 C259 C260 C261 180(3) . . . . ?
C259 C260 C261 C262 0.0 . . . . ?
C260 C261 C262 C263 0.0 . . . . ?
C260 C261 C262 C267 180.0 . . . . ?
C261 C262 C263 N264 180.0 . . . . ?
C267 C262 C263 N264 0.0 . . . . ?
C261 C262 C263 N258 0.0 . . . . ?
C267 C262 C263 N258 180.0 . . . . ?
C259 N258 C263 N264 180.0 . . . . ?
C259 N258 C263 C262 0.0 . . . . ?
C262 C263 N264 C265 0.0 . . . . ?
N258 C263 N264 C265 180.0 . . . . ?
C263 N264 C265 C266 0.0 . . . . ?
C263 N264 C265 C410 178(3) . . . . ?
N264 C265 C266 C267 0.0 . . . . ?
C410 C265 C266 C267 -178(3) . . . . ?
C497 O24 C267 C266 2(4) . . . . ?
C497 O24 C267 C262 -175(3) . . . . ?
C265 C266 C267 O24 -177(2) . . . . ?
C265 C266 C267 C262 0.0 . . . . ?
C261 C262 C267 O24 -3(2) . . . . ?
C263 C262 C267 O24 177(2) . . . . ?
C261 C262 C267 C266 180.0 . . . . ?
C263 C262 C267 C266 0.0 . . . . ?
N426 N55 C268 O17 12(7) . . . . ?
N426 N55 C268 C221 -173(3) . . . . ?
N220 C221 C268 O17 -156(5) . . . . ?
C222 C221 C268 O17 14(7) . . . . ?
N220 C221 C268 N55 29(6) . . . . ?
C222 C221 C268 N55 -161(4) . . . . ?
C410 N69 C269 C270 11(10) . . . . ?
C410 N69 C269 N268 -167(5) . . . . ?
C273 N268 C269 C270 -5(7) . . . . ?
C273 N268 C269 N69 173(4) . . . . ?
N69 C269 C270 C271 -176(5) . . . . ?
N268 C269 C270 C271 2(7) . . . . ?
C269 C270 C271 C272 -2(7) . . . . ?
C270 C271 C272 C273 5(8) . . . . ?
C271 C272 C273 N71 177(4) . . . . ?
C271 C272 C273 N268 -8(8) . . . . ?
C420 N71 C273 C272 5(8) . . . . ?
C420 N71 C273 N268 -171(5) . . . . ?
C269 N268 C273 C272 7(7) . . . . ?
C269 N268 C273 N71 -177(4) . . . . ?
C279 N274 C275 C276 0.0 . . . . ?
C279 N274 C275 C420 -176(3) . . . . ?
N274 C275 C276 C277 0.0 . . . . ?
C420 C275 C276 C277 175(3) . . . . ?
C394 O27 C277 C278 178(3) . . . . ?
C394 O27 C277 C276 1(5) . . . . ?
C275 C276 C277 O27 177(3) . . . . ?
C275 C276 C277 C278 0.0 . . . . ?
O27 C277 C278 C279 -177(3) . . . . ?
C276 C277 C278 C279 0.0 . . . . ?
O27 C277 C278 C283 3(3) . . . . ?
C276 C277 C278 C283 180.0 . . . . ?
C277 C278 C279 C280 180.0 . . . . ?
C283 C278 C279 C280 0.0 . . . . ?
C277 C278 C279 N274 0.0 . . . . ?
C283 C278 C279 N274 180.0 . . . . ?
C275 N274 C279 C278 0.0 . . . . ?
C275 N274 C279 C280 180.0 . . . . ?
C278 C279 C280 C281 0.0 . . . . ?
N274 C279 C280 C281 180.0 . . . . ?
C278 C279 C280 N73 -169(2) . . . . ?
N274 C279 C280 N73 11(2) . . . . ?
C423 N73 C280 C281 -5(5) . . . . ?
C423 N73 C280 C279 164(4) . . . . ?
C279 C280 C281 C282 0.0 . . . . ?
N73 C280 C281 C282 168(2) . . . . ?
C280 C281 C282 C283 0.0 . . . . ?
C281 C282 C283 C278 0.0 . . . . ?
C277 C278 C283 C282 180.0 . . . . ?
C279 C278 C283 C282 0.0 . . . . ?
C289 N284 C285 C286 0.0 . . . . ?
C289 N284 C285 C423 -174(3) . . . . ?
N284 C285 C286 C287 0.0 . . . . ?
C423 C285 C286 C287 173(3) . . . . ?
C473 O29 C287 C288 163(3) . . . . ?
C473 O29 C287 C286 -4(4) . . . . ?
C285 C286 C287 O29 166(3) . . . . ?
C285 C286 C287 C288 0.0 . . . . ?
O29 C287 C288 C289 -167(2) . . . . ?
C286 C287 C288 C289 0.0 . . . . ?
O29 C287 C288 C293 13(2) . . . . ?
C286 C287 C288 C293 180.0 . . . . ?
C287 C288 C289 C290 180.0 . . . . ?
C293 C288 C289 C290 0.0 . . . . ?
C287 C288 C289 N284 0.0 . . . . ?
C293 C288 C289 N284 180.0 . . . . ?
C285 N284 C289 C290 180.0 . . . . ?
C285 N284 C289 C288 0.0 . . . . ?
C288 C289 C290 C291 0.0 . . . . ?
N284 C289 C290 C291 180.0 . . . . ?
C288 C289 C290 N412 -178(2) . . . . ?
N284 C289 C290 N412 2(2) . . . . ?
C289 C290 C291 C292 0.0 . . . . ?
N412 C290 C291 C292 178(3) . . . . ?
C290 C291 C292 C293 0.0 . . . . ?
C291 C292 C293 C288 0.0 . . . . ?
C287 C288 C293 C292 180.0 . . . . ?
C289 C288 C293 C292 0.0 . . . . ?
C299 N294 C295 C296 0.0 . . . . ?
C299 N294 C295 C411 -174(3) . . . . ?
N294 C295 C296 C297 0.0 . . . . ?
C411 C295 C296 C297 172(3) . . . . ?
C407 O31 C297 C296 3(4) . . . . ?
C407 O31 C297 C298 -171(3) . . . . ?
C295 C296 C297 O31 -174(3) . . . . ?
C295 C296 C297 C298 0.0 . . . . ?
O31 C297 C298 C299 174(3) . . . . ?
C296 C297 C298 C299 0.0 . . . . ?
O31 C297 C298 C303 -6(3) . . . . ?
C296 C297 C298 C303 180.0 . . . . ?
C297 C298 C299 C300 180.0 . . . . ?
C303 C298 C299 C300 0.0 . . . . ?
C297 C298 C299 N294 0.0 . . . . ?
C303 C298 C299 N294 180.0 . . . . ?
C295 N294 C299 C298 0.0 . . . . ?
C295 N294 C299 C300 180.0 . . . . ?
C298 C299 C300 C301 0.0 . . . . ?
N294 C299 C300 C301 180.0 . . . . ?
C298 C299 C300 N77 173(3) . . . . ?
N294 C299 C300 N77 -7(3) . . . . ?
O32 N77 C300 C301 -56(4) . . . . ?
O33 N77 C300 C301 123(2) . . . . ?
O32 N77 C300 C299 131(3) . . . . ?
O33 N77 C300 C299 -50(4) . . . . ?
C299 C300 C301 C302 0.0 . . . . ?
N77 C300 C301 C302 -174(2) . . . . ?
C300 C301 C302 C303 0.0 . . . . ?
C301 C302 C303 C298 0.0 . . . . ?
C299 C298 C303 C302 0.0 . . . . ?
C297 C298 C303 C302 180.0 . . . . ?
C156 O3 C310 C459 163(3) . . . . ?
C218 O15 C326 C441 173(4) . . . . ?
N15 N14 C327 O46 -19(7) . . . . ?
N15 N14 C327 C59 177(4) . . . . ?
C60 C59 C327 N14 -16(6) . . . . ?
N58 C59 C327 N14 174(4) . . . . ?
C60 C59 C327 O46 -179(3) . . . . ?
N58 C59 C327 O46 11(4) . . . . ?
C99 O53 C340 C518 -162(3) . . . . ?
C184 N45 C346 O8 10(8) . . . . ?
C184 N45 C346 C174 -176(4) . . . . ?
N173 C174 C346 O8 -172(3) . . . . ?
C175 C174 C346 O8 7(5) . . . . ?
N173 C174 C346 N45 13(4) . . . . ?
C175 C174 C346 N45 -167(3) . . . . ?
C89 O51 C348 C551 -74(5) . . . . ?
C145 O62 C362 C495 -180(3) . . . . ?
C109 O55 C364 C503 -175(3) . . . . ?
C36 N8 C367 O40 12(9) . . . . ?
C36 N8 C367 C45 -170(3) . . . . ?
C46 C45 C367 O40 1(6) . . . . ?
N44 C45 C367 O40 175(4) . . . . ?
C46 C45 C367 N8 -178(2) . . . . ?
N44 C45 C367 N8 -4(4) . . . . ?
C192 O10 C368 C531 -176(4) . . . . ?
C39 N10 C377 O42 20(9) . . . . ?
C39 N10 C377 C55 -175(3) . . . . ?
C56 C55 C377 O42 -5(6) . . . . ?
N54 C55 C377 O42 -176(4) . . . . ?
C56 C55 C377 N10 -173(4) . . . . ?
N54 C55 C377 N10 16(6) . . . . ?
C179 N43 C386 O6 7(7) . . . . ?
C179 N43 C386 C164 -172(3) . . . . ?
C165 C164 C386 O6 21(6) . . . . ?
N163 C164 C386 O6 -161(4) . . . . ?
C165 C164 C386 N43 -159(2) . . . . ?
N163 C164 C386 N43 19(5) . . . . ?
C277 O27 C394 C449 -176(4) . . . . ?
C32 N6 C400 O39 -5(7) . . . . ?
C32 N6 C400 C430 176(4) . . . . ?
N21 N20 C401 O48 -12(7) . . . . ?
N21 N20 C401 C81 179(4) . . . . ?
N80 C81 C401 O48 165(4) . . . . ?
C82 C81 C401 O48 -13(7) . . . . ?
N80 C81 C401 N20 -25(7) . . . . ?
C82 C81 C401 N20 157(5) . . . . ?
C103 N24 C402 O52 12(9) . . . . ?
C103 N24 C402 C87 164(3) . . . . ?
C88 C87 C402 N24 -172(3) . . . . ?
N86 C87 C402 N24 13(5) . . . . ?
C88 C87 C402 O52 -15(5) . . . . ?
N86 C87 C402 O52 169(3) . . . . ?
C121 N30 C405 O56 12(7) . . . . ?
C121 N30 C405 C107 177(4) . . . . ?
C108 C107 C405 O56 -17(4) . . . . ?
N106 C107 C405 O56 168(3) . . . . ?
C108 C107 C405 N30 177(3) . . . . ?
N106 C107 C405 N30 2(4) . . . . ?
C117 N32 C406 O57 -2(7) . . . . ?
C117 N32 C406 C123 172(4) . . . . ?
C124 C123 C406 O57 -16(6) . . . . ?
N122 C123 C406 O57 168(4) . . . . ?
C124 C123 C406 N32 170(3) . . . . ?
N122 C123 C406 N32 -6(4) . . . . ?
C297 O31 C407 C408 156(3) . . . . ?
O31 C407 C408 C427 -175(4) . . . . ?
O31 C407 C408 C483 -46(6) . . . . ?
C269 N69 C410 O25 -2(9) . . . . ?
C269 N69 C410 C265 176(5) . . . . ?
C266 C265 C410 O25 4(6) . . . . ?
N264 C265 C410 O25 -174(3) . . . . ?
C266 C265 C410 N69 -175(3) . . . . ?
N264 C265 C410 N69 7(5) . . . . ?
N294 C295 C411 O30 -148(3) . . . . ?
C296 C295 C411 O30 39(5) . . . . ?
N294 C295 C411 N412 28(5) . . . . ?
C296 C295 C411 N412 -145(3) . . . . ?
O30 C411 N412 C290 5(8) . . . . ?
C295 C411 N412 C290 -171(3) . . . . ?
C291 C290 N412 C411 4(6) . . . . ?
C289 C290 N412 C411 -178(4) . . . . ?
C432 O38 C413 C439 172(3) . . . . ?
N199 C200 C415 O11 173(4) . . . . ?
C201 C200 C415 O11 12(6) . . . . ?
N199 C200 C415 N419 -14(5) . . . . ?
C201 C200 C415 N419 -175(3) . . . . ?
C247 O20 C416 C486 179(5) . . . . ?
C202 O12 C417 C456 163(4) . . . . ?
N210 C211 C418 O13 179(3) . . . . ?
C212 C211 C418 O13 -12(4) . . . . ?
N210 C211 C418 N51 7(3) . . . . ?
C212 C211 C418 N51 176(2) . . . . ?
C206 N51 C418 O13 5(7) . . . . ?
C206 N51 C418 C211 176(4) . . . . ?
C197 C196 N419 C415 14(6) . . . . ?
N195 C196 N419 C415 -161(4) . . . . ?
O11 C415 N419 C196 -6(7) . . . . ?
C200 C415 N419 C196 -180(4) . . . . ?
C273 N71 C420 O26 3(9) . . . . ?
C273 N71 C420 C275 -173(4) . . . . ?
N274 C275 C420 O26 179(5) . . . . ?
C276 C275 C420 O26 4(7) . . . . ?
N274 C275 C420 N71 -5(4) . . . . ?
C276 C275 C420 N71 180(2) . . . . ?
N60 N61 C422 O19 -10(6) . . . . ?
N60 N61 C422 C239 -180(3) . . . . ?
N238 C239 C422 O19 4(4) . . . . ?
C240 C239 C422 O19 -176(3) . . . . ?
N238 C239 C422 N61 174(2) . . . . ?
C240 C239 C422 N61 -7(4) . . . . ?
C280 N73 C423 O28 12(8) . . . . ?
C280 N73 C423 C285 -161(3) . . . . ?
N284 C285 C423 O28 -149(4) . . . . ?
C286 C285 C423 O28 37(5) . . . . ?
N284 C285 C423 N73 23(4) . . . . ?
C286 C285 C423 N73 -150(3) . . . . ?
C249 N64 C424 O21 12(8) . . . . ?
C249 N64 C424 C245 -176(3) . . . . ?
N244 C245 C424 O21 -171(3) . . . . ?
C246 C245 C424 O21 1(5) . . . . ?
N244 C245 C424 N64 16(5) . . . . ?
C246 C245 C424 N64 -172(3) . . . . ?
C138 N36 C425 O61 -14(8) . . . . ?
C138 N36 C425 C143 -176(4) . . . . ?
N142 C143 C425 O61 175(3) . . . . ?
C144 C143 C425 O61 -5(5) . . . . ?
N142 C143 C425 N36 -22(4) . . . . ?
C144 C143 C425 N36 158(3) . . . . ?
C268 N55 N426 C428 -74(5) . . . . ?
O50 C258 C426 C470 -60(5) . . . . ?
O50 C258 C426 C414 176(4) . . . . ?
N55 N426 C428 O16 15(7) . . . . ?
N55 N426 C428 C217 -160(3) . . . . ?
C216 C217 C428 O16 -131(4) . . . . ?
C218 C217 C428 O16 47(6) . . . . ?
C216 C217 C428 N426 44(4) . . . . ?
C218 C217 C428 N426 -138(3) . . . . ?
C434 N429 C430 C431 0.0 . . . . ?
C434 N429 C430 C400 176(3) . . . . ?
O39 C400 C430 N429 -177(4) . . . . ?
N6 C400 C430 N429 2(4) . . . . ?
O39 C400 C430 C431 -2(6) . . . . ?
N6 C400 C430 C431 178(3) . . . . ?
N429 C430 C431 C432 0.0 . . . . ?
C400 C430 C431 C432 -175(3) . . . . ?
C430 C431 C432 C433 0.0 . . . . ?
C430 C431 C432 O38 -177(2) . . . . ?
C413 O38 C432 C431 -3(4) . . . . ?
C413 O38 C432 C433 180(3) . . . . ?
C431 C432 C433 C434 0.0 . . . . ?
O38 C432 C433 C434 177(2) . . . . ?
C431 C432 C433 C438 180.0 . . . . ?
O38 C432 C433 C438 -3(2) . . . . ?
C432 C433 C434 C435 180.0 . . . . ?
C438 C433 C434 C435 0.0 . . . . ?
C432 C433 C434 N429 0.0 . . . . ?
C438 C433 C434 N429 180.0 . . . . ?
C430 N429 C434 C433 0.0 . . . . ?
C430 N429 C434 C435 180.0 . . . . ?
C433 C434 C435 C436 0.0 . . . . ?
N429 C434 C435 C436 180.0 . . . . ?
C433 C434 C435 N4 175(2) . . . . ?
N429 C434 C435 N4 -5(2) . . . . ?
C22 N4 C435 C434 -162(4) . . . . ?
C22 N4 C435 C436 12(6) . . . . ?
C434 C435 C436 C437 0.0 . . . . ?
N4 C435 C436 C437 -174(3) . . . . ?
C435 C436 C437 C438 0.0 . . . . ?
C436 C437 C438 C433 0.0 . . . . ?
C432 C433 C438 C437 180.0 . . . . ?
C434 C433 C438 C437 0.0 . . . . ?
O38 C413 C439 C567 52(6) . . . . ?
O38 C413 C439 C575 171(4) . . . . ?
C259 N67 C440 O23 16(6) . . . . ?
C259 N67 C440 C255 169(3) . . . . ?
N254 C255 C440 O23 162(3) . . . . ?
C256 C255 C440 O23 -29(6) . . . . ?
N254 C255 C440 N67 11(4) . . . . ?
C256 C255 C440 N67 180(2) . . . . ?
O15 C326 C441 C451 -180(4) . . . . ?
O15 C326 C441 C393 55(6) . . . . ?
C57 O43 C442 C514 -179(4) . . . . ?
C60 O45 C446 C529 167(3) . . . . ?
C134 C133 C448 O59 -18(7) . . . . ?
N132 C133 C448 O59 158(4) . . . . ?
C134 C133 C448 N34 159(3) . . . . ?
N132 C133 C448 N34 -24(5) . . . . ?
C128 N34 C448 O59 -16(9) . . . . ?
C128 N34 C448 C133 167(4) . . . . ?
O27 C394 C449 C409 177(4) . . . . ?
O27 C394 C449 C572 -58(6) . . . . ?
O12 C417 C456 C496 174(4) . . . . ?
O12 C417 C456 C316 -62(5) . . . . ?
O3 C310 C459 C476 -57(6) . . . . ?
O3 C310 C459 C591 171(4) . . . . ?
C15 O36 C460 C464 170(4) . . . . ?
O36 C460 C464 C535 -61(5) . . . . ?
O36 C460 C464 C527 171(4) . . . . ?
C539 C458 C469 O14 -174(4) . . . . ?
C578 C458 C469 O14 60(5) . . . . ?
C213 O14 C469 C458 73(5) . . . . ?
C508 C471 C473 O29 -175(4) . . . . ?
C549 C471 C473 O29 68(5) . . . . ?
C287 O29 C473 C471 -172(3) . . . . ?
N14 N15 C477 O47 3(10) . . . . ?
N14 N15 C477 C73 -168(4) . . . . ?
N68 C73 C477 O47 -176(6) . . . . ?
C72 C73 C477 O47 4(8) . . . . ?
N68 C73 C477 N15 -5(8) . . . . ?
C72 C73 C477 N15 175(4) . . . . ?
N61 N60 C482 O18 -8(7) . . . . ?
N61 N60 C482 C237 -174(4) . . . . ?
C236 C237 C482 O18 11(9) . . . . ?
N232 C237 C482 O18 -164(4) . . . . ?
C236 C237 C482 N60 178(6) . . . . ?
N232 C237 C482 N60 4(7) . . . . ?
O20 C416 C486 C594 -36(11) . . . . ?
O20 C416 C486 C490 -172(6) . . . . ?
O62 C362 C495 C571 66(5) . . . . ?
O62 C362 C495 C544 179(5) . . . . ?
C267 O24 C497 C536 152(3) . . . . ?
O55 C364 C503 C585 57(5) . . . . ?
O55 C364 C503 C547 179(4) . . . . ?
C176 O7 C506 C592 169(4) . . . . ?
C257 O22 C509 C512 172(3) . . . . ?
O22 C509 C512 C534 -72(5) . . . . ?
O22 C509 C512 C582 179(4) . . . . ?
O43 C442 C514 C552 49(7) . . . . ?
O43 C442 C514 C583 -180(5) . . . . ?
O877 C478 C516 C564 -65(6) . . . . ?
O877 C478 C516 C912 -178(4) . . . . ?
O53 C340 C518 C492 75(5) . . . . ?
O53 C340 C518 C462 -167(4) . . . . ?
C135 O60 C520 C533 56(5) . . . . ?
C47 O41 C524 C521 -155(4) . . . . ?
C542 C521 C524 O41 67(6) . . . . ?
C971 C521 C524 O41 -172(5) . . . . ?
O45 C446 C529 C553 58(5) . . . . ?
O45 C446 C529 C595 -170(4) . . . . ?
O10 C368 C531 C589 175(4) . . . . ?
O10 C368 C531 C590 -71(5) . . . . ?
O60 C520 C533 C452 166(5) . . . . ?
O60 C520 C533 C893 60(5) . . . . ?
O24 C497 C536 C528 -57(5) . . . . ?
O24 C497 C536 C501 172(4) . . . . ?
C125 O58 C546 C540 165(4) . . . . ?
C555 C540 C546 O58 79(5) . . . . ?
C603 C540 C546 O58 -179(4) . . . . ?
O51 C348 C551 C565 -68(5) . . . . ?
O51 C348 C551 C601 -173(4) . . . . ?
C66 C67 O555 C973 -1(4) . . . . ?
C62 C67 O555 C973 -177(3) . . . . ?
O7 C506 C592 C573 -180(4) . . . . ?
O7 C506 C592 C532 -30(9) . . . . ?
C8 C7 N744 O930 58(4) . . . . ?
C6 C7 N744 O930 -128(3) . . . . ?
C8 C7 N744 O931 -116(4) . . . . ?
C6 C7 N744 O931 59(4) . . . . ?
C166 O5 C788 C463 -89(5) . . . . ?
C569 C463 C788 O5 -33(6) . . . . ?
C600 C463 C788 O5 -173(4) . . . . ?
C808 O800 C801 C802 -63(5) . . . . ?
O800 C801 C802 O803 -56(5) . . . . ?
O800 C801 C802 C804 58(5) . . . . ?
O803 C802 C804 O805 -61(4) . . . . ?
C801 C802 C804 O805 -173(3) . . . . ?
O803 C802 C804 C806 59(5) . . . . ?
C801 C802 C804 C806 -53(4) . . . . ?
O805 C804 C806 O807 -70(5) . . . . ?
C802 C804 C806 O807 173(4) . . . . ?
O805 C804 C806 C808 165(3) . . . . ?
C802 C804 C806 C808 48(5) . . . . ?
C801 O800 C808 O809 -67(4) . . . . ?
C801 O800 C808 C806 53(4) . . . . ?
C801 O800 C808 C810 174(3) . . . . ?
O807 C806 C808 O809 -57(4) . . . . ?
C804 C806 C808 O809 76(4) . . . . ?
O807 C806 C808 O800 -175(3) . . . . ?
C804 C806 C808 O800 -42(4) . . . . ?
O807 C806 C808 C810 65(4) . . . . ?
C804 C806 C808 C810 -162(3) . . . . ?
O809 C808 C810 O811 -173(3) . . . . ?
O800 C808 C810 O811 -58(4) . . . . ?
C806 C808 C810 O811 66(5) . . . . ?
C241 C240 O877 C478 -27(4) . . . . ?
C239 C240 O877 C478 150(3) . . . . ?
C516 C478 O877 C240 -162(4) . . . . ?
C908 O900 C901 C902 63(4) . . . . ?
O900 C901 C902 O903 66(4) . . . . ?
O900 C901 C902 C904 -61(4) . . . . ?
O903 C902 C904 O905 58(5) . . . . ?
C901 C902 C904 O905 -179(3) . . . . ?
O903 C902 C904 C906 -68(4) . . . . ?
C901 C902 C904 C906 55(4) . . . . ?
O905 C904 C906 O907 64(5) . . . . ?
C902 C904 C906 O907 -172(3) . . . . ?
O905 C904 C906 C908 -176(3) . . . . ?
C902 C904 C906 C908 -51(4) . . . . ?
C901 O900 C908 O909 64(4) . . . . ?
C901 O900 C908 C906 -64(4) . . . . ?
C901 O900 C908 C910 179(3) . . . . ?
O907 C906 C908 O909 53(5) . . . . ?
C904 C906 C908 O909 -67(4) . . . . ?
O907 C906 C908 O900 178(3) . . . . ?
C904 C906 C908 O900 57(4) . . . . ?
O907 C906 C908 C910 -70(4) . . . . ?
C904 C906 C908 C910 169(3) . . . . ?
O909 C908 C910 O911 178(3) . . . . ?
O900 C908 C910 O911 62(4) . . . . ?
C906 C908 C910 O911 -56(4) . . . . ?
C188 N82 C911 O9 15(9) . . . . ?
C188 N82 C911 C190 170(4) . . . . ?
N189 C190 C911 O9 177(4) . . . . ?
C191 C190 C911 O9 -19(6) . . . . ?
N189 C190 C911 N82 20(4) . . . . ?
C191 C190 C911 N82 -177(3) . . . . ?
C67 O555 C973 C976 166(3) . . . . ?
O555 C973 C976 C977 -173(3) . . . . ?
O555 C973 C976 C978 77(4) . . . . ?
 
_refine_diff_density_max    0.558
_refine_diff_density_min   -0.624
_refine_diff_density_rms    0.141

_shelxl_version_number 2013-4




