 
data_D-L-fruc-disym
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C191 H189 Cl6 F2 N35 O36' 
_chemical_formula_weight          3801.48

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0055   0.0026
 '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'   0.0102   0.0051
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0171   0.0093
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1960   0.2300
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0261   0.0157
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_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'
 '-x, -y, -z'
 
_cell_length_a                    17.554(4)
_cell_length_b                    19.747(4)
_cell_length_c                    33.398(7)
_cell_angle_alpha                 74.98(3)
_cell_angle_beta                  89.62(3)
_cell_angle_gamma                 71.99(3)
_cell_volume                      10600(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        'prism'
_exptl_crystal_colour             'yellow'
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.191          
_exptl_crystal_F_000              4628
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.1 
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.05
_exptl_absorpt_coefficient_mu     0.249
_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      0.85043
_diffrn_radiation_type            'synchrotron radiation ESRF FIP'
_diffrn_source                    ?                       
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        'phi scan' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             41958
_diffrn_reflns_av_unetI/netI      0.0632
_diffrn_reflns_av_R_equivalents   0.0379
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -39
_diffrn_reflns_limit_l_max        39
_diffrn_reflns_theta_min          2.021
_diffrn_reflns_theta_max          31.572
_diffrn_reflns_theta_full         30.681
_diffrn_measured_fraction_theta_max   0.684
_diffrn_measured_fraction_theta_full  0.733
_diffrn_reflns_Laue_measured_fraction_max    0.684
_diffrn_reflns_Laue_measured_fraction_full   0.733
_diffrn_reflns_point_group_measured_fraction_max   0.684
_diffrn_reflns_point_group_measured_fraction_full  0.733
_reflns_number_total              28320
_reflns_number_gt                 19799
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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'
_computing_cell_refinement        'XDS (W. Kabsch, 2010)'
_computing_data_reduction         'XDS (W. Kabsch, 2010)'
_computing_structure_solution     'Superflip, (L. Palatinus, 2007)'
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     'Wingx, (Farrugia, 1999)'
_computing_publication_material   'Wingx, (Farrugia, 1999)'
 
_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        0.047(2)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          28320
_refine_ls_number_parameters      2432
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.1571
_refine_ls_R_factor_gt            0.1265
_refine_ls_wR_factor_ref          0.3790
_refine_ls_wR_factor_gt           0.3559
_refine_ls_goodness_of_fit_ref    1.527
_refine_ls_restrained_S_all       1.527
_refine_ls_shift/su_max           0.062
_refine_ls_shift/su_mean          0.019
 
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
Cl2 Cl 0.86778(14) 0.97750(16) 0.42557(8) 0.1367(12) Uani 1 1 d . . . . .
Cl1 Cl 1.03161(12) 0.88935(10) 0.43126(6) 0.0906(6) Uani 1 1 d . . . . .
Cl3 Cl 0.9375(2) 0.94826(16) 0.35194(7) 0.1336(10) Uani 1 1 d . . . . .
F1 F 0.08335(17) 0.30143(17) 0.23495(8) 0.0499(7) Uani 1 1 d . . . . .
Cl11 Cl 0.20043(18) 0.75108(17) 0.39925(9) 0.1258(8) Uani 1 1 d . . . . .
Cl12 Cl 0.3072(3) 0.8209(3) 0.41627(10) 0.197(2) Uani 1 1 d . . . . .
Cl10 Cl 0.3096(4) 0.7879(2) 0.33837(13) 0.233(3) Uani 1 1 d . . . . .
F2 F 0.4872(2) 0.2252(2) 0.13797(9) 0.0615(9) Uani 1 1 d . . . . .
O14 O 0.3746(2) 0.1351(2) 0.24375(10) 0.0530(9) Uani 1 1 d . . . . .
O15 O 0.4177(2) 0.2874(2) 0.29892(11) 0.0575(10) Uani 1 1 d . . . . .
H15 H 0.3789 0.3197 0.3034 0.086 Uiso 1 1 calc R U . . .
O16 O 0.5434(2) -0.0050(2) 0.45240(10) 0.0532(9) Uani 1 1 d . . . . .
O18 O 0.2694(2) 0.2436(2) 0.21670(11) 0.0603(10) Uani 1 1 d . . . . .
H18 H 0.2599 0.2247 0.1989 0.090 Uiso 1 1 calc R U . . .
O19 O 0.2579(2) 0.2778(2) 0.29101(11) 0.0578(10) Uani 1 1 d . . . . .
H19 H 0.2655 0.3180 0.2864 0.087 Uiso 1 1 calc R U . . .
O22 O 0.2507(3) -0.0389(2) 0.19950(12) 0.0642(11) Uani 1 1 d . . . . .
O23 O 0.6213(2) 0.2005(2) 0.42159(12) 0.0664(12) Uani 1 1 d . . . . .
O25 O -0.1082(2) 0.4105(2) 0.32465(12) 0.0594(10) Uani 1 1 d . . . . .
O26 O 0.2843(2) 0.0847(2) 0.30570(11) 0.0581(10) Uani 1 1 d . . . . .
H26 H 0.3259 0.0563 0.3005 0.087 Uiso 1 1 calc R U . . .
O27 O 0.1598(3) -0.0295(3) 0.34260(14) 0.0871(15) Uani 1 1 d . . . . .
N512 N 0.5026(2) 0.0956(2) 0.39626(12) 0.0416(10) Uani 1 1 d . . . . .
H512 H 0.5066 0.1093 0.3699 0.050 Uiso 1 1 calc R U . . .
O29 O -0.0554(2) 0.2240(2) 0.46996(11) 0.0618(10) Uani 1 1 d . . . . .
N513 N 0.4203(2) 0.2154(2) 0.38556(12) 0.0419(10) Uani 1 1 d . . . . .
O32 O 0.4953(2) 0.1464(2) 0.29905(11) 0.0606(10) Uani 1 1 d . . . . .
H32 H 0.5091 0.1670 0.3147 0.091 Uiso 1 1 calc R U . . .
O33 O 0.7839(2) -0.1766(2) 0.40326(11) 0.0644(11) Uani 1 1 d . . . . .
O34 O -0.0944(3) 0.3277(2) 0.14439(12) 0.0638(11) Uani 1 1 d . . . . .
N511 N 0.5947(3) 0.0141(2) 0.34893(12) 0.0454(10) Uani 1 1 d . . . . .
N503 N 0.0147(3) 0.2233(2) 0.35112(12) 0.0450(10) Uani 1 1 d . . . . .
N501 N -0.0249(3) 0.2307(2) 0.19884(14) 0.0483(11) Uani 1 1 d . . . . .
H501 H -0.0235 0.2157 0.2255 0.058 Uiso 1 1 calc R U . . .
N506 N 0.3242(3) 0.0312(3) 0.42970(12) 0.0472(11) Uani 1 1 d . . . . .
O39 O 0.7457(3) -0.0780(3) 0.18850(12) 0.0691(11) Uani 1 1 d . . . . .
N502 N 0.0980(3) 0.0931(2) 0.33485(13) 0.0460(10) Uani 1 1 d . . . . .
H502 H 0.0829 0.1356 0.3168 0.055 Uiso 1 1 calc R U . . .
O502 O -0.3223(3) 0.4664(3) 0.22019(17) 0.0858(15) Uani 1 1 d . . . . .
O509 O 0.2164(3) 0.4110(3) 0.23316(13) 0.0772(13) Uani 1 1 d . . . . .
N3 N 0.3437(3) 0.3373(2) 0.36680(14) 0.0502(11) Uani 1 1 d . . . . .
H3 H 0.3583 0.3350 0.3424 0.060 Uiso 1 1 calc R U . . .
O508 O 0.0057(3) 0.5815(2) 0.27570(16) 0.0790(13) Uani 1 1 d . . . . .
O501 O -0.0879(3) 0.1391(2) 0.30473(14) 0.0670(11) Uani 1 1 d . . . . .
O503 O 0.0462(3) 0.4608(3) 0.09177(13) 0.0823(14) Uani 1 1 d . . . . .
O510 O 0.3916(3) 0.3933(4) 0.00074(14) 0.0989(19) Uani 1 1 d . . . . .
N8 N 0.1908(3) 0.1870(3) 0.45807(13) 0.0510(11) Uani 1 1 d . . . . .
N9 N 0.0833(3) 0.1113(3) 0.24918(13) 0.0496(11) Uani 1 1 d . . . . .
N10 N 0.6343(3) 0.0082(3) 0.28401(12) 0.0483(11) Uani 1 1 d . . . . .
O507 O 0.4698(3) -0.1438(3) 0.44136(13) 0.0763(13) Uani 1 1 d . . . . .
O500 O -0.1128(3) 0.1346(3) 0.36862(13) 0.0723(13) Uani 1 1 d . . . . .
O512 O 0.2643(3) 0.4168(2) 0.40077(15) 0.0727(12) Uani 1 1 d . . . . .
N14 N 0.1464(3) 0.2584(3) 0.44275(14) 0.0549(12) Uani 1 1 d . . . . .
O550 O 0.0769(3) 0.6157(3) 0.15956(15) 0.0788(14) Uani 1 1 d . . . . .
O504 O 0.2323(3) 0.3143(3) 0.00253(12) 0.0847(16) Uani 1 1 d . . . . .
O505 O 0.4802(3) -0.0144(3) 0.13817(14) 0.0864(15) Uani 1 1 d . . . . .
O515 O 0.7080(3) 0.1982(3) 0.19590(14) 0.0799(13) Uani 1 1 d . . . . .
N19 N 0.0837(3) 0.3771(3) 0.15678(14) 0.0602(13) Uani 1 1 d . . . . .
H19X H 0.1191 0.3360 0.1696 0.072 Uiso 1 1 calc R U . . .
N20 N 0.4451(3) -0.0236(3) 0.24342(15) 0.0593(13) Uani 1 1 d . . . . .
N21 N 0.5837(3) 0.2645(3) 0.35350(14) 0.0524(12) Uani 1 1 d . . . . .
H21 H 0.5497 0.3044 0.3383 0.063 Uiso 1 1 calc R U . . .
N22 N 0.4148(3) 0.3232(3) 0.06816(15) 0.0671(15) Uani 1 1 d . . . . .
H22 H 0.4013 0.3246 0.0928 0.081 Uiso 1 1 calc R U . . .
N23 N 0.5123(3) 0.3884(3) 0.37417(14) 0.0577(13) Uani 1 1 d . . . . .
N24 N 0.4350(3) -0.0406(3) 0.31358(14) 0.0521(11) Uani 1 1 d . . . . .
N25 N 0.2962(3) 0.1765(3) 0.14502(14) 0.0603(13) Uani 1 1 d . . . . .
N26 N 0.4189(3) -0.0485(3) 0.38285(13) 0.0515(11) Uani 1 1 d . . . . .
H26X H 0.3858 -0.0044 0.3745 0.062 Uiso 1 1 calc R U . . .
C500 C 0.1156(3) 0.0313(3) 0.40926(16) 0.0497(13) Uani 1 1 d . . . . .
H500 H 0.1490 -0.0124 0.4048 0.060 Uiso 1 1 calc R U . . .
C504 C 0.3716(3) 0.2704(3) 0.39865(16) 0.0469(13) Uani 1 1 d . . . . .
N29 N 0.6668(3) 0.0088(3) 0.21787(13) 0.0559(12) Uani 1 1 d . . . . .
H29 H 0.6324 0.0525 0.2113 0.067 Uiso 1 1 calc R U . . .
C476 C 0.3044(3) 0.1888(3) 0.25257(15) 0.0496(13) Uani 1 1 d . . . . .
O516 O 0.5251(4) 0.4827(4) 0.3035(3) 0.176(5) Uani 1 1 d . . . . .
N32 N -0.1322(3) 0.2709(3) 0.24872(14) 0.0495(11) Uani 1 1 d . . . . .
C503 C 0.4512(3) 0.1490(3) 0.41343(14) 0.0415(12) Uani 1 1 d . . . . .
N34 N 0.5991(3) 0.0928(3) 0.14334(13) 0.0550(12) Uani 1 1 d . . . . .
O511 O 0.1678(4) 0.6261(3) 0.01742(16) 0.109(2) Uani 1 1 d . . . . .
C501 C 0.6894(5) -0.2317(4) 0.2312(3) 0.090(2) Uani 1 1 d . . . . .
H50A H 0.7028 -0.1907 0.2130 0.109 Uiso 1 1 calc R U . . .
H50B H 0.6553 -0.2472 0.2152 0.109 Uiso 1 1 calc R U . . .
N37 N 0.0949(3) 0.4069(3) 0.34977(15) 0.0547(12) Uani 1 1 d . . . . .
C502 C 0.2744(3) 0.0700(3) 0.45242(16) 0.0482(13) Uani 1 1 d . . . . .
O506 O 0.6479(3) -0.2093(3) 0.26603(15) 0.0822(13) Uani 1 1 d . . . . .
N40 N 0.3931(3) 0.0655(3) 0.16861(15) 0.0643(14) Uani 1 1 d . . . . .
H40 H 0.3796 0.0717 0.1925 0.077 Uiso 1 1 calc R U . . .
C1 C 0.6489(3) -0.0220(3) 0.32629(15) 0.0454(12) Uani 1 1 d . . . . .
C2 C 0.0858(3) 0.0938(3) 0.37593(15) 0.0445(12) Uani 1 1 d . . . . .
O514 O 0.4894(4) 0.4443(3) 0.17665(14) 0.0990(18) Uani 1 1 d . . . . .
N504 N -0.0170(3) 0.3442(3) 0.28893(13) 0.0489(11) Uani 1 1 d . . . . .
H504 H 0.0180 0.3014 0.2919 0.059 Uiso 1 1 calc R U . . .
C5 C 0.0382(3) 0.1618(3) 0.38364(15) 0.0450(13) Uani 1 1 d . . . . .
O513 O 0.1550(3) 0.6540(3) 0.2840(2) 0.0963(18) Uani 1 1 d . . . . .
C7 C 0.2296(3) 0.1486(3) 0.43215(15) 0.0451(13) Uani 1 1 d . . . . .
N516 N 0.5673(3) 0.3140(3) 0.27206(14) 0.0584(13) Uani 1 1 d . . . . .
O700 O 0.6687(3) 0.0377(3) 0.03358(13) 0.0872(15) Uani 1 1 d . . . . .
O517 O 0.4426(5) 0.5836(3) 0.2870(2) 0.146(3) Uani 1 1 d . . . . .
N515 N 0.4322(3) 0.4304(3) 0.23868(16) 0.0677(15) Uani 1 1 d . . . . .
H515 H 0.4347 0.3989 0.2623 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4356(3) 0.1352(3) 0.45484(15) 0.0439(12) Uani 1 1 d . . . . .
H13 H 0.4582 0.0889 0.4735 0.053 Uiso 1 1 calc R U . . .
C14 C -0.0331(3) 0.2853(3) 0.35878(16) 0.0475(13) Uani 1 1 d . . . . .
C15 C 0.5465(3) 0.0257(3) 0.41602(15) 0.0447(12) Uani 1 1 d . . . . .
C16 C 0.1032(4) 0.1549(4) 0.12193(17) 0.0609(16) Uani 1 1 d . . . . .
H16 H 0.1083 0.1668 0.0934 0.073 Uiso 1 1 calc R U . . .
C17 C 0.3265(3) 0.2254(3) 0.28348(15) 0.0498(13) Uani 1 1 d . . . . .
H17 H 0.3463 0.1870 0.3097 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0271(3) 0.3705(3) 0.22127(17) 0.0486(13) Uani 1 1 d . . . . .
C19 C 0.2279(3) 0.1803(3) 0.38974(15) 0.0437(12) Uani 1 1 d . . . . .
H19A H 0.2555 0.1528 0.3724 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3938(3) 0.2571(3) 0.26932(15) 0.0511(14) Uani 1 1 d . . . . .
H20 H 0.3743 0.2966 0.2435 0.061 Uiso 1 1 calc R U . . .
C21 C 0.6052(3) -0.0142(3) 0.39006(14) 0.0453(13) Uani 1 1 d . . . . .
C22 C 0.3083(4) -0.0345(4) 0.51264(17) 0.0601(16) Uani 1 1 d . . . . .
H22A H 0.3026 -0.0567 0.5402 0.072 Uiso 1 1 calc R U . . .
N510 N 0.3095(3) 0.4225(3) 0.09375(15) 0.0648(15) Uani 1 1 d . . . . .
C24 C 0.1849(3) 0.2527(3) 0.37456(16) 0.0436(12) Uani 1 1 d . . . . .
H24 H 0.1824 0.2766 0.3464 0.052 Uiso 1 1 calc R U . . .
N507 N 0.1029(3) 0.4785(3) 0.27207(17) 0.0662(14) Uani 1 1 d . . . . .
H507 H 0.1314 0.4338 0.2844 0.079 Uiso 1 1 calc R U . . .
C26 C 0.1441(3) 0.2908(3) 0.40260(16) 0.0453(13) Uani 1 1 d . . . . .
C27 C 0.6949(4) -0.0184(4) 0.18526(17) 0.0577(15) Uani 1 1 d . . . . .
C28 C 0.3509(3) 0.2629(3) 0.43892(17) 0.0525(14) Uani 1 1 d . . . . .
H28 H 0.3158 0.3022 0.4470 0.063 Uiso 1 1 calc R U . . .
C29 C 0.1485(4) 0.0730(3) 0.19026(16) 0.0534(14) Uani 1 1 d . . . . .
C30 C 0.4382(3) 0.1635(3) 0.22987(16) 0.0530(14) Uani 1 1 d . . . . .
H30A H 0.4206 0.2004 0.2034 0.064 Uiso 1 1 calc R U . . .
H30B H 0.4835 0.1237 0.2256 0.064 Uiso 1 1 calc R U . . .
C31 C 0.1989(4) 0.0078(3) 0.21718(17) 0.0555(14) Uani 1 1 d . . . . .
C32 C 0.0358(3) 0.1877(3) 0.18038(16) 0.0487(13) Uani 1 1 d . . . . .
N500 N -0.1217(3) 0.1684(3) 0.33064(16) 0.0598(13) Uani 1 1 d . . . . .
N505 N 0.1965(3) 0.2866(4) 0.12756(14) 0.0648(15) Uani 1 1 d . . . . .
C35 C -0.0568(3) 0.3536(3) 0.32267(16) 0.0457(12) Uani 1 1 d . . . . .
C36 C 0.1336(4) 0.0483(3) 0.27384(17) 0.0538(14) Uani 1 1 d . . . . .
C37 C 0.6309(3) 0.2166(3) 0.33244(17) 0.0536(15) Uani 1 1 d . . . . .
C38 C 0.3848(3) 0.1937(3) 0.46718(16) 0.0523(14) Uani 1 1 d . . . . .
H38 H 0.3729 0.1870 0.4948 0.063 Uiso 1 1 calc R U . . .
C39 C 0.3675(3) -0.0387(3) 0.44910(16) 0.0503(14) Uani 1 1 d . . . . .
C40 C 0.4753(3) -0.0645(3) 0.28277(18) 0.0539(14) Uani 1 1 d . . . . .
C41 C -0.0245(3) 0.3942(3) 0.24955(17) 0.0503(14) Uani 1 1 d . . . . .
C42 C 0.4615(3) -0.0772(3) 0.35203(19) 0.0559(14) Uani 1 1 d . . . . .
C43 C 0.7204(3) -0.1143(3) 0.38842(16) 0.0525(14) Uani 1 1 d . . . . .
C44 C 0.0474(3) 0.0975(4) 0.45772(17) 0.0547(15) Uani 1 1 d . . . . .
H44 H 0.0346 0.0980 0.4847 0.066 Uiso 1 1 calc R U . . .
C45 C 0.0176(3) 0.1622(3) 0.42445(16) 0.0496(13) Uani 1 1 d . . . . .
C46 C 0.6856(3) -0.0241(3) 0.26052(16) 0.0517(13) Uani 1 1 d . . . . .
C47 C 0.2637(3) 0.0382(3) 0.49417(16) 0.0537(14) Uani 1 1 d . . . . .
H47 H 0.2274 0.0657 0.5090 0.064 Uiso 1 1 calc R U . . .
O518 O 0.4408(4) 0.3819(4) 0.4939(2) 0.117(2) Uani 1 1 d . . . . .
C50 C -0.0363(3) 0.2289(3) 0.43009(15) 0.0461(13) Uani 1 1 d . . . . .
C51 C 0.0905(3) 0.1229(3) 0.20772(15) 0.0482(13) Uani 1 1 d . . . . .
C52 C 0.0921(3) 0.3694(3) 0.38911(19) 0.0543(14) Uani 1 1 d . . . . .
C53 C 0.3612(3) -0.0739(3) 0.49001(16) 0.0544(15) Uani 1 1 d . . . . .
H53 H 0.3920 -0.1229 0.5018 0.065 Uiso 1 1 calc R U . . .
C54 C 0.4238(3) -0.0821(3) 0.42432(18) 0.0539(14) Uani 1 1 d . . . . .
C55 C 0.0955(3) 0.0341(3) 0.44942(15) 0.0532(14) Uani 1 1 d . . . . .
H55 H 0.1153 -0.0085 0.4713 0.064 Uiso 1 1 calc R U . . .
C56 C 0.7137(3) -0.0856(3) 0.34411(17) 0.0531(14) Uani 1 1 d . . . . .
N508 N 0.1138(3) 0.5093(3) 0.23071(17) 0.0643(14) Uani 1 1 d . . . . .
H508 H 0.0831 0.5525 0.2173 0.077 Uiso 1 1 calc R U . . .
N514 N 0.3325(3) 0.4526(3) 0.29930(16) 0.0599(13) Uani 1 1 d . . . . .
C59 C 0.6659(3) -0.0792(3) 0.41129(16) 0.0492(13) Uani 1 1 d . . . . .
H59 H 0.6686 -0.0974 0.4400 0.059 Uiso 1 1 calc R U . . .
C60 C 0.6557(4) 0.0310(4) 0.14347(16) 0.0560(15) Uani 1 1 d . . . . .
C61 C -0.0860(3) 0.2930(3) 0.18054(17) 0.0505(13) Uani 1 1 d . . . . .
C62 C 0.5882(4) 0.1200(4) 0.06743(17) 0.0676(19) Uani 1 1 d . . . . .
C63 C -0.1240(3) 0.2810(4) 0.47779(18) 0.0621(16) Uani 1 1 d . . . . .
H63A H -0.1202 0.3291 0.4634 0.074 Uiso 1 1 calc R U . . .
H63B H -0.1231 0.2771 0.5073 0.074 Uiso 1 1 calc R U . . .
C64 C -0.0612(3) 0.2905(4) 0.39736(17) 0.0526(14) Uani 1 1 d . . . . .
H64 H -0.0960 0.3347 0.4006 0.063 Uiso 1 1 calc R U . . .
C65 C -0.1461(3) 0.3159(3) 0.21132(18) 0.0542(14) Uani 1 1 d . . . . .
C66 C 0.1297(4) 0.0358(3) 0.31998(17) 0.0557(15) Uani 1 1 d . . . . .
C67 C 0.2656(4) 0.2428(5) 0.07163(18) 0.069(2) Uani 1 1 d . . . . .
C68 C 0.2525(4) 0.2353(4) 0.11463(16) 0.0592(17) Uani 1 1 d . . . . .
C69 C 0.0435(3) 0.2036(4) 0.13798(16) 0.0563(15) Uani 1 1 d . . . . .
H69 H 0.0091 0.2467 0.1202 0.068 Uiso 1 1 calc R U . . .
C70 C 0.0451(4) 0.4767(3) 0.3362(2) 0.0621(16) Uani 1 1 d . . . . .
C71 C 0.5848(4) 0.2562(4) 0.39442(17) 0.0581(16) Uani 1 1 d . . . . .
C72 C 0.2976(4) 0.4038(3) 0.3695(2) 0.0568(15) Uani 1 1 d . . . . .
C73 C 0.0413(4) 0.4005(4) 0.4158(2) 0.0671(17) Uani 1 1 d . . . . .
H73 H 0.0413 0.3736 0.4432 0.080 Uiso 1 1 calc R U . . .
C74 C 0.5721(4) -0.1645(4) 0.3331(2) 0.0735(18) Uani 1 1 d . . . . .
H74 H 0.6183 -0.2054 0.3397 0.088 Uiso 1 1 calc R U . . .
C75 C -0.1847(3) 0.2913(3) 0.27743(17) 0.0512(14) Uani 1 1 d . . . . .
C77 C 0.5087(4) 0.2064(4) 0.10238(16) 0.0569(16) Uani 1 1 d . . . . .
C78 C 0.5647(4) 0.1388(4) 0.10472(16) 0.0577(16) Uani 1 1 d . . . . .
C79 C 0.6484(5) 0.0510(5) 0.06937(18) 0.0709(19) Uani 1 1 d . . . . .
C80 C -0.2230(4) 0.2682(4) 0.3486(2) 0.0654(18) Uani 1 1 d . . . . .
H80 H -0.2162 0.2372 0.3754 0.079 Uiso 1 1 calc R U . . .
C81 C 0.4648(3) 0.1978(3) 0.26045(16) 0.0543(14) Uani 1 1 d . . . . .
H81 H 0.5058 0.2197 0.2487 0.065 Uiso 1 1 calc R U . . .
C82 C 0.4842(4) -0.0457(4) 0.2122(2) 0.0662(17) Uani 1 1 d . . . . .
C83 C 0.6229(4) 0.2475(3) 0.28744(18) 0.0580(15) Uani 1 1 d . . . . .
C84 C 0.1880(4) -0.0049(3) 0.25979(18) 0.0584(15) Uani 1 1 d . . . . .
H84 H 0.2178 -0.0493 0.2784 0.070 Uiso 1 1 calc R U . . .
C85 C 0.7669(4) -0.1155(4) 0.31745(18) 0.0656(17) Uani 1 1 d . . . . .
H85 H 0.8115 -0.1568 0.3282 0.079 Uiso 1 1 calc R U . . .
N517 N 0.4747(4) 0.5297(3) 0.3125(2) 0.0751(17) Uani 1 1 d . . . . .
C87 C 0.5321(4) -0.1397(4) 0.3633(2) 0.0637(16) Uani 1 1 d . . . . .
H87 H 0.5500 -0.1627 0.3911 0.076 Uiso 1 1 calc R U . . .
C88 C 0.4513(4) 0.0031(4) 0.16921(19) 0.0642(17) Uani 1 1 d . . . . .
C89 C 0.5347(4) 0.3250(4) 0.40593(18) 0.0605(17) Uani 1 1 d . . . . .
C90 C 0.3666(4) 0.1227(5) 0.09256(19) 0.072(2) Uani 1 1 d . . . . .
H90 H 0.4045 0.0832 0.0860 0.086 Uiso 1 1 calc R U . . .
C91 C 0.2994(4) -0.1107(3) 0.2254(2) 0.0658(16) Uani 1 1 d . . . . .
H91A H 0.2649 -0.1365 0.2408 0.079 Uiso 1 1 calc R U . . .
H91B H 0.3348 -0.1042 0.2453 0.079 Uiso 1 1 calc R U . . .
C92 C 0.9539(4) 0.9626(4) 0.3999(2) 0.0746(19) Uani 1 1 d . . . . .
H92 H 0.9699 1.0073 0.3948 0.089 Uiso 1 1 calc R U . . .
C93 C 0.8646(5) -0.3293(4) 0.4272(2) 0.082(2) Uani 1 1 d . . . . .
H93A H 0.8159 -0.3420 0.4283 0.123 Uiso 1 1 calc R U . . .
H93B H 0.9099 -0.3736 0.4356 0.123 Uiso 1 1 calc R U . . .
H93C H 0.8689 -0.3025 0.3993 0.123 Uiso 1 1 calc R U . . .
C94 C 0.1520(4) 0.3485(4) 0.09980(17) 0.0605(17) Uani 1 1 d . . . . .
C95 C 0.6824(4) 0.0063(4) 0.10825(18) 0.0616(16) Uani 1 1 d . . . . .
H95 H 0.7220 -0.0391 0.1111 0.074 Uiso 1 1 calc R U . . .
C96 C 0.6832(3) 0.1482(3) 0.3492(2) 0.0590(16) Uani 1 1 d . . . . .
H96 H 0.6877 0.1272 0.3777 0.071 Uiso 1 1 calc R U . . .
C97 C 0.0486(4) 0.5174(3) 0.2930(2) 0.0624(16) Uani 1 1 d . . . . .
C98 C 0.7884(4) -0.2142(4) 0.44666(17) 0.0663(17) Uani 1 1 d . . . . .
H98A H 0.7408 -0.2288 0.4530 0.080 Uiso 1 1 calc R U . . .
H98B H 0.7919 -0.1819 0.4635 0.080 Uiso 1 1 calc R U . . .
C99 C 0.1807(4) 0.5009(4) 0.1678(2) 0.0617(17) Uani 1 1 d . . . . .
C990 C 0.2372(4) 0.4556(4) 0.15124(19) 0.0651(18) Uani 1 1 d . . . . .
H990 H 0.2680 0.4104 0.1687 0.078 Uiso 1 1 calc R U . . .
C101 C -0.2937(4) 0.3822(4) 0.2996(2) 0.0708(18) Uani 1 1 d . . . . .
H101 H -0.3346 0.4274 0.2927 0.085 Uiso 1 1 calc R U . . .
C102 C 0.1534(4) 0.0915(4) 0.14608(17) 0.0593(15) Uani 1 1 d . . . . .
H102 H 0.1914 0.0596 0.1342 0.071 Uiso 1 1 calc R U . . .
C103 C 0.3191(4) 0.5078(3) 0.2636(2) 0.0686(19) Uani 1 1 d . . . . .
C104 C 0.7536(4) -0.0846(4) 0.27583(18) 0.0647(16) Uani 1 1 d . . . . .
H104 H 0.7895 -0.1037 0.2578 0.078 Uiso 1 1 calc R U . . .
C105 C -0.2094(4) 0.3823(4) 0.1969(2) 0.0649(16) Uani 1 1 d . . . . .
H105 H -0.2167 0.4096 0.1692 0.078 Uiso 1 1 calc R U . . .
C106 C -0.1772(3) 0.2442(4) 0.31841(19) 0.0574(15) Uani 1 1 d . . . . .
C108 C 0.2115(4) 0.5883(4) 0.2904(3) 0.086(3) Uani 1 1 d . . . . .
C109 C 0.0272(4) 0.4103(3) 0.18131(17) 0.0563(15) Uani 1 1 d . . . . .
C110 C 0.4654(5) 0.3801(5) 0.4546(2) 0.083(2) Uani 1 1 d . . . . .
C111 C 0.5435(4) -0.1276(4) 0.2900(2) 0.0627(16) Uani 1 1 d . . . . .
C112 C 0.5155(4) 0.3193(4) 0.44603(19) 0.0689(18) Uani 1 1 d . . . . .
H112 H 0.5361 0.2751 0.4667 0.083 Uiso 1 1 calc R U . . .
C113 C 0.4723(4) 0.2576(4) 0.06595(17) 0.0650(18) Uani 1 1 d . . . . .
C114 C -0.2459(4) 0.3579(4) 0.2690(2) 0.0622(16) Uani 1 1 d . . . . .
C115 C 0.6715(4) 0.2059(4) 0.26231(19) 0.0594(15) Uani 1 1 d . . . . .
C116 C 0.4952(5) 0.2366(6) 0.02827(18) 0.079(2) Uani 1 1 d . . . . .
H116 H 0.4717 0.2690 0.0027 0.095 Uiso 1 1 calc R U . . .
C117 C 0.3695(4) 0.4965(4) 0.2303(2) 0.0695(19) Uani 1 1 d . . . . .
C118 C 0.7586(5) 0.1783(5) 0.1317(2) 0.093(3) Uani 1 1 d . . . . .
H118 H 0.7551 0.1282 0.1421 0.112 Uiso 1 1 calc R U . . .
C119 C 0.2250(4) 0.5320(4) 0.3279(2) 0.0732(19) Uani 1 1 d . . . . .
H119 H 0.1953 0.5388 0.3505 0.088 Uiso 1 1 calc R U . . .
C120 C 0.1633(5) 0.3624(5) 0.05659(18) 0.078(2) Uani 1 1 d . . . . .
H120 H 0.1340 0.4070 0.0380 0.093 Uiso 1 1 calc R U . . .
C121 C 0.6605(4) 0.2385(4) 0.21909(19) 0.0657(17) Uani 1 1 d . . . . .
C122 C 0.8631(5) -0.2822(4) 0.45588(19) 0.0736(19) Uani 1 1 d . . . . .
H122 H 0.8618 -0.3118 0.4842 0.088 Uiso 1 1 calc R U . . .
C123 C 0.3225(5) 0.1848(5) 0.06207(19) 0.073(2) Uani 1 1 d . . . . .
H123 H 0.3317 0.1873 0.0343 0.087 Uiso 1 1 calc R U . . .
C124 C 0.5513(4) -0.1067(4) 0.2168(2) 0.0703(18) Uani 1 1 d . . . . .
H124 H 0.5756 -0.1191 0.1937 0.084 Uiso 1 1 calc R U . . .
C125 C 0.1715(4) 0.4711(3) 0.2129(2) 0.0626(16) Uani 1 1 d . . . . .
C126 C 0.3547(5) 0.5496(4) 0.1931(2) 0.085(2) Uani 1 1 d . . . . .
H126 H 0.3850 0.5408 0.1710 0.102 Uiso 1 1 calc R U . . .
C127 C -0.2606(4) 0.4054(4) 0.2260(2) 0.0661(17) Uani 1 1 d . . . . .
C128 C 0.4677(4) 0.4489(4) 0.3837(2) 0.0615(16) Uani 1 1 d . . . . .
C129 C 0.2942(5) -0.1678(5) 0.1672(3) 0.094(2) Uani 1 1 d . . . . .
H12A H 0.3279 -0.1946 0.1500 0.142 Uiso 1 1 calc R U . . .
H12B H 0.2604 -0.1210 0.1502 0.142 Uiso 1 1 calc R U . . .
H12C H 0.2614 -0.1958 0.1815 0.142 Uiso 1 1 calc R U . . .
C130 C 0.3511(4) 0.1225(4) 0.13419(17) 0.0605(17) Uani 1 1 d . . . . .
C131 C 0.1117(5) 0.6703(4) 0.3168(4) 0.103(3) Uani 1 1 d . . . . .
H13A H 0.1468 0.6714 0.3387 0.124 Uiso 1 1 calc R U . . .
H13B H 0.0859 0.6333 0.3280 0.124 Uiso 1 1 calc R U . . .
C132 C 0.0900(4) 0.4010(4) 0.11500(18) 0.0658(18) Uani 1 1 d . . . . .
C133 C 0.5816(4) -0.1486(4) 0.2562(2) 0.0689(17) Uani 1 1 d . . . . .
C134 C 0.7314(4) 0.1084(4) 0.3232(2) 0.0670(18) Uani 1 1 d . . . . .
H134 H 0.7674 0.0616 0.3353 0.080 Uiso 1 1 calc R U . . .
C135 C -0.0819(4) 0.4647(4) 0.2360(2) 0.0672(17) Uani 1 1 d . . . . .
H135 H -0.1180 0.4831 0.2540 0.081 Uiso 1 1 calc R U . . .
C136 C 0.4912(5) 0.4108(4) 0.21226(19) 0.0708(19) Uani 1 1 d . . . . .
C137 C 0.6016(4) 0.3051(4) 0.2034(2) 0.0723(19) Uani 1 1 d . . . . .
H137 H 0.5917 0.3265 0.1749 0.087 Uiso 1 1 calc R U . . .
C138 C -0.2037(5) 0.1945(5) 0.4773(3) 0.095(3) Uani 1 1 d . . . . .
H13C H -0.2542 0.1926 0.4676 0.142 Uiso 1 1 calc R U . . .
H13D H -0.1973 0.1772 0.5071 0.142 Uiso 1 1 calc R U . . .
H13E H -0.1607 0.1636 0.4659 0.142 Uiso 1 1 calc R U . . .
C139 C 0.2529(4) 0.4723(4) 0.1088(2) 0.069(2) Uani 1 1 d . . . . .
C140 C 0.5569(4) 0.3398(4) 0.23128(18) 0.0659(18) Uani 1 1 d . . . . .
C141 C -0.0290(5) 0.4794(4) 0.1682(2) 0.0739(19) Uani 1 1 d . . . . .
H141 H -0.0310 0.5086 0.1412 0.089 Uiso 1 1 calc R U . . .
C142 C -0.2706(4) 0.3242(5) 0.4813(3) 0.103(3) Uani 1 1 d . . . . .
H14A H -0.3208 0.3207 0.4722 0.155 Uiso 1 1 calc R U . . .
H14B H -0.2709 0.3745 0.4717 0.155 Uiso 1 1 calc R U . . .
H14C H -0.2635 0.3084 0.5111 0.155 Uiso 1 1 calc R U . . .
C143 C 0.2479(8) 0.8123(5) 0.3776(3) 0.137(4) Uani 1 1 d . . . . .
H143 H 0.2073 0.8605 0.3656 0.165 Uiso 1 1 calc R U . . .
C144 C -0.0840(5) 0.5055(4) 0.1964(2) 0.077(2) Uani 1 1 d . . . . .
H144 H -0.1226 0.5519 0.1873 0.092 Uiso 1 1 calc R U . . .
C145 C 0.5491(5) 0.1718(5) 0.02935(18) 0.076(2) Uani 1 1 d . . . . .
H145 H 0.5619 0.1598 0.0045 0.091 Uiso 1 1 calc R U . . .
C146 C 0.1931(5) 0.3838(5) -0.0279(2) 0.091(3) Uani 1 1 d . . . . .
H14D H 0.1353 0.3960 -0.0268 0.109 Uiso 1 1 calc R U . . .
H14E H 0.2091 0.4227 -0.0213 0.109 Uiso 1 1 calc R U . . .
C147 C -0.2022(4) 0.2750(4) 0.4635(2) 0.0760(19) Uani 1 1 d . . . . .
H147 H -0.2094 0.2922 0.4331 0.091 Uiso 1 1 calc R U . . .
C148 C 0.2186(5) 0.3084(5) 0.04273(18) 0.075(2) Uani 1 1 d . . . . .
C149 C 0.2468(5) 0.6315(4) 0.2189(3) 0.095(3) Uani 1 1 d . . . . .
H149 H 0.2072 0.6771 0.2153 0.114 Uiso 1 1 calc R U . . .
C150 C 0.8059(6) -0.3195(7) 0.2141(3) 0.134(4) Uani 1 1 d . . . . .
H15A H 0.7689 -0.3308 0.1979 0.201 Uiso 1 1 calc R U . . .
H15B H 0.8520 -0.3626 0.2242 0.201 Uiso 1 1 calc R U . . .
H15C H 0.8226 -0.2802 0.1971 0.201 Uiso 1 1 calc R U . . .
C151 C -0.0092(4) 0.4715(4) 0.4016(3) 0.0751(19) Uani 1 1 d . . . . .
H151 H -0.0445 0.4929 0.4191 0.090 Uiso 1 1 calc R U . . .
C153 C 0.4378(4) 0.4470(5) 0.4239(3) 0.082(2) Uani 1 1 d . . . . .
C154 C 0.2588(4) 0.5754(4) 0.2568(2) 0.072(2) Uani 1 1 d . . . . .
C155 C 0.2850(4) 0.4655(3) 0.3297(2) 0.0639(17) Uani 1 1 d . . . . .
C156 C 0.1333(4) 0.5710(4) 0.1415(2) 0.0694(19) Uani 1 1 d . . . . .
C157 C 0.2172(5) 0.5569(5) 0.0394(2) 0.084(3) Uani 1 1 d . . . . .
C158 C 0.3183(4) 0.4409(4) 0.0538(2) 0.071(2) Uani 1 1 d . . . . .
C159 C -0.2797(4) 0.3389(4) 0.3393(3) 0.078(2) Uani 1 1 d . . . . .
H159 H -0.3077 0.3562 0.3603 0.093 Uiso 1 1 calc R U . . .
C160 C 0.4433(4) 0.5199(4) 0.3535(2) 0.0718(19) Uani 1 1 d . . . . .
C161 C 0.7264(4) 0.1363(4) 0.2817(2) 0.0653(16) Uani 1 1 d . . . . .
H161 H 0.7597 0.1092 0.2658 0.078 Uiso 1 1 calc R U . . .
C162 C -0.0077(4) 0.5113(4) 0.3612(3) 0.0755(19) Uani 1 1 d . . . . .
H162 H -0.0410 0.5599 0.3510 0.091 Uiso 1 1 calc R U . . .
C163 C 0.0264(5) 0.6857(4) 0.1335(3) 0.089(2) Uani 1 1 d . . . . .
H16A H -0.0019 0.6770 0.1114 0.107 Uiso 1 1 calc R U . . .
H16B H 0.0597 0.7152 0.1207 0.107 Uiso 1 1 calc R U . . .
C164 C 0.2721(5) 0.5065(5) 0.0246(2) 0.079(2) Uani 1 1 d . . . . .
H164 H 0.2793 0.5146 -0.0037 0.095 Uiso 1 1 calc R U . . .
C165 C 0.3844(6) 0.5097(6) 0.4311(4) 0.116(3) Uani 1 1 d . . . . .
H165 H 0.3650 0.5074 0.4572 0.140 Uiso 1 1 calc R U . . .
C166 C 0.3768(4) 0.3850(5) 0.0377(2) 0.076(2) Uani 1 1 d . . . . .
C167 C 0.7666(5) -0.2965(4) 0.2494(3) 0.094(2) Uani 1 1 d . . . . .
H167 H 0.7513 -0.3377 0.2668 0.113 Uiso 1 1 calc R U . . .
C168 C 0.3473(4) -0.1547(4) 0.1994(2) 0.081(2) Uani 1 1 d . . . . .
H168 H 0.3812 -0.1273 0.1841 0.097 Uiso 1 1 calc R U . . .
C169 C 0.9393(4) -0.2584(5) 0.4547(2) 0.089(2) Uani 1 1 d . . . . .
H16C H 0.9359 -0.2279 0.4733 0.133 Uiso 1 1 calc R U . . .
H16D H 0.9434 -0.2311 0.4270 0.133 Uiso 1 1 calc R U . . .
H16E H 0.9858 -0.3016 0.4632 0.133 Uiso 1 1 calc R U . . .
C170 C 0.1469(4) 0.5891(4) 0.0997(2) 0.075(2) Uani 1 1 d . . . . .
H170 H 0.1164 0.6347 0.0825 0.090 Uiso 1 1 calc R U . . .
C171 C 0.2033(4) 0.5425(4) 0.0833(2) 0.070(2) Uani 1 1 d . . . . .
C172 C 0.7376(6) 0.2048(7) 0.0838(3) 0.122(4) Uani 1 1 d . . . . .
H17A H 0.6849 0.2033 0.0778 0.183 Uiso 1 1 calc R U . . .
H17B H 0.7761 0.1730 0.0707 0.183 Uiso 1 1 calc R U . . .
H17C H 0.7388 0.2546 0.0735 0.183 Uiso 1 1 calc R U . . .
C174 C -0.0306(5) 0.7254(5) 0.1567(3) 0.108(3) Uani 1 1 d . . . . .
H174 H -0.0611 0.6929 0.1703 0.129 Uiso 1 1 calc R U . . .
C175 C -0.0915(6) 0.7948(5) 0.1271(4) 0.133(4) Uani 1 1 d . . . . .
H17D H -0.1150 0.7804 0.1061 0.199 Uiso 1 1 calc R U . . .
H17E H -0.0641 0.8290 0.1141 0.199 Uiso 1 1 calc R U . . .
H17F H -0.1329 0.8179 0.1427 0.199 Uiso 1 1 calc R U . . .
C176 C 0.7315(6) -0.0301(6) 0.0340(2) 0.097(3) Uani 1 1 d . . . . .
H17G H 0.7185 -0.0720 0.0514 0.116 Uiso 1 1 calc R U . . .
H17H H 0.7820 -0.0295 0.0453 0.116 Uiso 1 1 calc R U . . .
C177 C 0.6960(5) 0.2302(5) 0.1509(2) 0.083(2) Uani 1 1 d . . . . .
H17I H 0.7026 0.2789 0.1436 0.100 Uiso 1 1 calc R U . . .
H17J H 0.6424 0.2351 0.1408 0.100 Uiso 1 1 calc R U . . .
C179 C 0.4025(6) -0.2273(5) 0.2277(3) 0.120(3) Uani 1 1 d . . . . .
H17K H 0.4356 -0.2167 0.2465 0.180 Uiso 1 1 calc R U . . .
H17L H 0.4360 -0.2557 0.2111 0.180 Uiso 1 1 calc R U . . .
H17M H 0.3707 -0.2549 0.2433 0.180 Uiso 1 1 calc R U . . .
C180 C 0.2140(6) 0.3796(6) -0.0694(2) 0.105(3) Uani 1 1 d D . . . .
H180 H 0.1895 0.4292 -0.0882 0.125 Uiso 1 1 calc R U . . .
C182 C 0.0071(6) 0.7445(5) 0.1902(3) 0.112(3) Uani 1 1 d . . . . .
H18A H 0.0449 0.7005 0.2076 0.168 Uiso 1 1 calc R U . . .
H18B H -0.0338 0.7662 0.2065 0.168 Uiso 1 1 calc R U . . .
H18C H 0.0344 0.7792 0.1779 0.168 Uiso 1 1 calc R U . . .
C183 C -0.3501(5) 0.5102(5) 0.1781(3) 0.106(3) Uani 1 1 d . . . . .
H18D H -0.3660 0.4814 0.1622 0.127 Uiso 1 1 calc R U . . .
H18E H -0.3083 0.5279 0.1645 0.127 Uiso 1 1 calc R U . . .
C184 C -0.0043(7) 0.7669(8) 0.3299(5) 0.178(6) Uani 1 1 d . . . . .
H18F H -0.0262 0.7277 0.3413 0.267 Uiso 1 1 calc R U . . .
H18G H -0.0472 0.8118 0.3179 0.267 Uiso 1 1 calc R U . . .
H18H H 0.0256 0.7739 0.3517 0.267 Uiso 1 1 calc R U . . .
C185 C 0.8418(5) 0.1768(5) 0.1426(3) 0.099(3) Uani 1 1 d . . . . .
H18I H 0.8801 0.1413 0.1315 0.148 Uiso 1 1 calc R U . . .
H18J H 0.8518 0.1633 0.1723 0.148 Uiso 1 1 calc R U . . .
H18K H 0.8469 0.2249 0.1310 0.148 Uiso 1 1 calc R U . . .
C186 C 0.2936(5) 0.6175(4) 0.1884(3) 0.090(3) Uani 1 1 d . . . . .
H186 H 0.2856 0.6538 0.1632 0.108 Uiso 1 1 calc R U . . .
C187 C 0.1764(7) 0.3273(6) -0.0835(2) 0.120(3) Uani 1 1 d . . . . .
H18L H 0.1200 0.3414 -0.0796 0.180 Uiso 1 1 calc R U . . .
H18M H 0.2021 0.2773 -0.0673 0.180 Uiso 1 1 calc R U . . .
H18N H 0.1838 0.3308 -0.1124 0.180 Uiso 1 1 calc R U . . .
C188 C 0.8230(5) -0.2774(5) 0.2754(4) 0.118(3) Uani 1 1 d . . . . .
H18O H 0.7946 -0.2584 0.2969 0.177 Uiso 1 1 calc R U . . .
H18P H 0.8430 -0.2407 0.2581 0.177 Uiso 1 1 calc R U . . .
H18Q H 0.8672 -0.3210 0.2878 0.177 Uiso 1 1 calc R U . . .
C190 C 0.3589(6) 0.5761(6) 0.4003(4) 0.122(4) Uani 1 1 d . . . . .
H190 H 0.3211 0.6173 0.4052 0.146 Uiso 1 1 calc R U . . .
C191 C 0.1545(6) 0.6397(6) -0.0274(3) 0.142(5) Uani 1 1 d . . . . .
H19B H 0.1935 0.6017 -0.0371 0.171 Uiso 1 1 calc R U . . .
H19C H 0.1593 0.6874 -0.0419 0.171 Uiso 1 1 calc R U . . .
C192 C 0.3902(5) 0.5801(5) 0.3625(3) 0.098(3) Uani 1 1 d . . . . .
H192 H 0.3748 0.6252 0.3422 0.118 Uiso 1 1 calc R U . . .
C194 C 0.8098(9) -0.1094(9) -0.0084(3) 0.174(6) Uani 1 1 d . . . . .
H19D H 0.8024 -0.1500 0.0125 0.261 Uiso 1 1 calc R U . . .
H19E H 0.8600 -0.1030 -0.0020 0.261 Uiso 1 1 calc R U . . .
H19F H 0.8104 -0.1195 -0.0350 0.261 Uiso 1 1 calc R U . . .
C195 C 0.0468(6) 0.7485(6) 0.2992(4) 0.127(4) Uani 1 1 d . . . . .
H195 H 0.0137 0.7446 0.2769 0.152 Uiso 1 1 calc R U . . .
C196 C 0.7396(9) -0.0374(7) -0.0095(3) 0.142(5) Uani 1 1 d . . . . .
H196 H 0.6913 -0.0488 -0.0160 0.171 Uiso 1 1 calc R U . . .
C197 C 0.0032(7) 0.6917(8) -0.0233(4) 0.139(5) Uani 1 1 d . . . . .
H19G H 0.0086 0.7392 -0.0363 0.209 Uiso 1 1 calc R U . . .
H19H H 0.0102 0.6818 0.0063 0.209 Uiso 1 1 calc R U . . .
H19I H -0.0493 0.6915 -0.0311 0.209 Uiso 1 1 calc R U . . .
C199 C 0.4814(6) 0.3173(7) 0.5283(2) 0.121(4) Uani 1 1 d . . . . .
H19J H 0.4731 0.2733 0.5241 0.145 Uiso 1 1 calc R U . . .
H19K H 0.5387 0.3097 0.5302 0.145 Uiso 1 1 calc R U . . .
C201 C -0.4239(6) 0.5765(5) 0.1823(4) 0.124(4) Uani 1 1 d . . . . .
H201 H -0.4591 0.5562 0.2013 0.148 Uiso 1 1 calc R U . . .
C202 C 0.0857(10) 0.8085(6) 0.2795(5) 0.176(6) Uani 1 1 d . . . . .
H20A H 0.1225 0.7918 0.2601 0.264 Uiso 1 1 calc R U . . .
H20B H 0.1141 0.8177 0.3009 0.264 Uiso 1 1 calc R U . . .
H20C H 0.0445 0.8533 0.2653 0.264 Uiso 1 1 calc R U . . .
C207 C 0.3690(7) 0.3288(10) 0.5716(4) 0.195(8) Uani 1 1 d . . . . .
H20D H 0.3533 0.3335 0.5986 0.293 Uiso 1 1 calc R U . . .
H20E H 0.3674 0.2823 0.5686 0.293 Uiso 1 1 calc R U . . .
H20F H 0.3328 0.3684 0.5506 0.293 Uiso 1 1 calc R U . . .
C208 C -0.4680(8) 0.6140(7) 0.1442(5) 0.179(6) Uani 1 1 d . . . . .
H20G H -0.4852 0.5801 0.1334 0.268 Uiso 1 1 calc R U . . .
H20H H -0.4350 0.6350 0.1251 0.268 Uiso 1 1 calc R U . . .
H20I H -0.5141 0.6527 0.1479 0.268 Uiso 1 1 calc R U . . .
C209 C -0.3976(9) 0.6267(7) 0.2006(4) 0.157(5) Uani 1 1 d . . . . .
H20J H -0.3667 0.5991 0.2265 0.235 Uiso 1 1 calc R U . . .
H20K H -0.4438 0.6644 0.2052 0.235 Uiso 1 1 calc R U . . .
H20L H -0.3652 0.6492 0.1819 0.235 Uiso 1 1 calc R U . . .
C213 C 0.0479(15) 0.5720(12) -0.0111(5) 0.277(13) Uani 1 1 d . . . . .
H21A H 0.0831 0.5298 -0.0184 0.415 Uiso 1 1 calc R U . . .
H21B H -0.0069 0.5746 -0.0159 0.415 Uiso 1 1 calc R U . . .
H21C H 0.0591 0.5676 0.0177 0.415 Uiso 1 1 calc R U . . .
C214 C 0.4460(9) 0.3323(14) 0.5674(4) 0.196(9) Uani 1 1 d . . . . .
H214 H 0.4811 0.2971 0.5915 0.235 Uiso 1 1 calc R U . . .
C215 C 0.7385(19) 0.0165(14) -0.0383(5) 0.38(2) Uani 1 1 d . . . . .
H21D H 0.7413 0.0034 -0.0641 0.573 Uiso 1 1 calc R U . . .
H21E H 0.7838 0.0321 -0.0340 0.573 Uiso 1 1 calc R U . . .
H21F H 0.6897 0.0562 -0.0391 0.573 Uiso 1 1 calc R U . . .
C217 C 0.0605(11) 0.6381(9) -0.0362(3) 0.151(5) Uani 1 1 d . . . . .
H217 H 0.0493 0.6433 -0.0658 0.181 Uiso 1 1 calc R U . . .
C227 C 0.3026(10) 0.3569(12) -0.0757(4) 0.239(11) Uani 1 1 d D . . . .
H22B H 0.3259 0.3900 -0.0678 0.358 Uiso 1 1 calc R U . . .
H22C H 0.3100 0.3588 -0.1044 0.358 Uiso 1 1 calc R U . . .
H22D H 0.3284 0.3074 -0.0588 0.358 Uiso 1 1 calc R U . . .
C240 C 0.4361(15) 0.4125(18) 0.5696(7) 0.290(15) Uani 1 1 d . . . . .
H24A H 0.4130 0.4197 0.5949 0.435 Uiso 1 1 calc R U . . .
H24B H 0.4015 0.4474 0.5462 0.435 Uiso 1 1 calc R U . . .
H24C H 0.4878 0.4197 0.5690 0.435 Uiso 1 1 calc R U . . .
C485 C 0.2504(3) 0.1429(4) 0.26941(17) 0.0570(15) Uani 1 1 d . . . . .
H48A H 0.2003 0.1751 0.2756 0.068 Uiso 1 1 calc R U . . .
H48B H 0.2380 0.1219 0.2480 0.068 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
Cl2 C92 1.716(7) . ?
Cl1 C92 1.750(7) . ?
Cl3 C92 1.739(8) . ?
F1 C18 1.376(6) . ?
Cl11 C143 1.685(13) . ?
Cl12 C143 1.738(11) . ?
Cl10 C143 1.764(13) . ?
F2 C77 1.352(7) . ?
O14 C30 1.421(6) . ?
O14 C476 1.441(7) . ?
O15 C20 1.405(7) . ?
O16 C15 1.218(6) . ?
O18 C476 1.382(6) . ?
O19 C17 1.395(7) . ?
O22 C31 1.335(7) . ?
O22 C91 1.455(7) . ?
O23 C71 1.224(7) . ?
O25 C35 1.222(7) . ?
O26 C485 1.417(7) . ?
O27 C66 1.263(7) . ?
N512 C15 1.346(7) . ?
N512 C503 1.404(7) . ?
O29 C50 1.357(6) . ?
O29 C63 1.447(7) . ?
N513 C504 1.331(7) . ?
N513 C503 1.347(7) . ?
O32 C81 1.406(6) . ?
O33 C43 1.359(7) . ?
O33 C98 1.437(7) . ?
O34 C61 1.208(6) . ?
N511 C21 1.332(6) . ?
N511 C1 1.355(7) . ?
N503 C14 1.338(7) . ?
N503 C5 1.356(7) . ?
N501 C61 1.356(7) . ?
N501 C32 1.393(7) . ?
N506 C502 1.344(7) . ?
N506 C39 1.340(7) . ?
O39 C27 1.215(8) . ?
N502 C66 1.316(8) . ?
N502 C2 1.390(7) . ?
O502 C127 1.319(8) . ?
O502 C183 1.441(10) . ?
O509 C125 1.224(7) . ?
N3 C72 1.337(8) . ?
N3 C504 1.413(7) . ?
O508 C97 1.240(7) . ?
O501 N500 1.215(7) . ?
O503 C132 1.248(9) . ?
O510 C166 1.239(8) . ?
N8 C7 1.341(7) . ?
N8 N14 1.346(7) . ?
N9 C36 1.343(7) . ?
N9 C51 1.355(6) . ?
N10 C46 1.314(7) . ?
N10 C1 1.374(6) . ?
O507 C54 1.224(7) . ?
O500 N500 1.256(6) . ?
O512 C72 1.241(7) . ?
N14 C26 1.323(7) . ?
O550 C156 1.362(9) . ?
O550 C163 1.443(8) . ?
O504 C148 1.344(7) . ?
O504 C146 1.446(10) . ?
O505 C88 1.233(7) . ?
O515 C121 1.353(8) . ?
O515 C177 1.461(8) . ?
N19 C132 1.368(7) . ?
N19 C109 1.397(8) . ?
N20 C82 1.339(8) . ?
N20 C40 1.362(8) . ?
N21 C71 1.333(7) . ?
N21 C37 1.389(8) . ?
N22 C166 1.354(9) . ?
N22 C113 1.394(9) . ?
N23 C128 1.325(9) . ?
N23 C89 1.364(7) . ?
N24 C42 1.306(7) . ?
N24 C40 1.348(7) . ?
N25 C130 1.326(9) . ?
N25 C68 1.347(8) . ?
N26 C54 1.362(7) . ?
N26 C42 1.403(7) . ?
C500 C2 1.390(7) . ?
C500 C55 1.395(8) . ?
C504 C28 1.373(8) . ?
N29 C27 1.361(8) . ?
N29 C46 1.398(7) . ?
C476 C485 1.516(8) . ?
C476 C17 1.518(8) . ?
O516 N517 1.170(9) . ?
N32 C65 1.305(7) . ?
N32 C75 1.374(7) . ?
C503 C13 1.381(7) . ?
N34 C60 1.313(8) . ?
N34 C78 1.385(8) . ?
O511 C157 1.383(9) . ?
O511 C191 1.459(11) . ?
C501 O506 1.463(9) . ?
C501 C167 1.541(12) . ?
N37 C52 1.339(7) . ?
N37 C70 1.344(8) . ?
C502 C47 1.410(7) . ?
C502 C7 1.481(8) . ?
O506 C133 1.355(8) . ?
N40 C88 1.331(9) . ?
N40 C130 1.400(9) . ?
C1 C56 1.401(8) . ?
C2 C5 1.432(8) . ?
O514 C136 1.197(7) . ?
N504 C35 1.345(7) . ?
N504 C41 1.404(7) . ?
C5 C45 1.409(7) . ?
O513 C131 1.378(12) . ?
O513 C108 1.333(9) . ?
C7 C19 1.389(7) . ?
N516 C140 1.317(7) . ?
N516 C83 1.344(8) . ?
O700 C79 1.313(7) . ?
O700 C176 1.444(11) . ?
O517 N517 1.156(7) . ?
N515 C117 1.387(9) . ?
N515 C136 1.385(9) . ?
C13 C38 1.381(8) . ?
C14 C64 1.394(8) . ?
C14 C35 1.505(8) . ?
C15 C21 1.509(8) . ?
C16 C102 1.341(9) . ?
C16 C69 1.395(9) . ?
C17 C20 1.521(8) . ?
C18 C41 1.374(8) . ?
C18 C109 1.363(7) . ?
C19 C24 1.354(8) . ?
C20 C81 1.511(9) . ?
C21 C59 1.406(8) . ?
C22 C47 1.382(9) . ?
C22 C53 1.374(9) . ?
N510 C158 1.311(8) . ?
N510 C139 1.361(10) . ?
C24 C26 1.407(8) . ?
N507 C97 1.344(8) . ?
N507 N508 1.396(7) . ?
C26 C52 1.487(8) . ?
C27 C60 1.505(9) . ?
C28 C38 1.395(8) . ?
C29 C51 1.421(8) . ?
C29 C102 1.434(8) . ?
C29 C31 1.398(9) . ?
C30 C81 1.511(8) . ?
C31 C84 1.402(8) . ?
C32 C69 1.384(7) . ?
C32 C51 1.428(8) . ?
N500 C106 1.465(9) . ?
N505 C94 1.341(9) . ?
N505 C68 1.335(9) . ?
C36 C84 1.366(9) . ?
C36 C66 1.501(8) . ?
C37 C96 1.352(8) . ?
C37 C83 1.458(8) . ?
C39 C53 1.384(7) . ?
C39 C54 1.493(8) . ?
C40 C111 1.403(9) . ?
C41 C135 1.403(9) . ?
C42 C87 1.420(9) . ?
C43 C59 1.354(8) . ?
C43 C56 1.432(8) . ?
C44 C55 1.372(9) . ?
C44 C45 1.414(8) . ?
C45 C50 1.423(8) . ?
C46 C104 1.387(9) . ?
O518 C110 1.386(9) . ?
O518 C199 1.464(12) . ?
C50 C64 1.361(8) . ?
C52 C73 1.380(9) . ?
C56 C85 1.391(8) . ?
N508 C125 1.304(9) . ?
N514 C155 1.335(9) . ?
N514 C103 1.356(7) . ?
C60 C95 1.411(8) . ?
C61 C65 1.518(9) . ?
C62 C78 1.414(9) . ?
C62 C79 1.429(11) . ?
C62 C145 1.428(10) . ?
C63 C147 1.504(9) . ?
C65 C105 1.402(9) . ?
C67 C123 1.375(11) . ?
C67 C148 1.411(11) . ?
C67 C68 1.430(8) . ?
C70 C162 1.383(9) . ?
C70 C97 1.471(9) . ?
C71 C89 1.514(10) . ?
C72 C155 1.516(9) . ?
C73 C151 1.367(10) . ?
C74 C87 1.337(9) . ?
C74 C111 1.447(9) . ?
C75 C114 1.379(9) . ?
C75 C106 1.422(8) . ?
C77 C113 1.372(9) . ?
C77 C78 1.375(9) . ?
C79 C95 1.383(9) . ?
C80 C159 1.399(10) . ?
C80 C106 1.374(9) . ?
C82 C124 1.375(10) . ?
C82 C88 1.507(10) . ?
C83 C115 1.422(9) . ?
C85 C104 1.355(8) . ?
N517 C160 1.462(9) . ?
C89 C112 1.364(9) . ?
C90 C123 1.384(11) . ?
C90 C130 1.414(8) . ?
C91 C168 1.467(9) . ?
C93 C122 1.493(10) . ?
C94 C120 1.422(9) . ?
C94 C132 1.444(10) . ?
C96 C134 1.420(10) . ?
C98 C122 1.522(9) . ?
C99 C990 1.337(10) . ?
C99 C156 1.430(9) . ?
C99 C125 1.498(9) . ?
C990 C139 1.416(9) . ?
C101 C159 1.355(10) . ?
C101 C114 1.404(9) . ?
C103 C154 1.389(10) . ?
C103 C117 1.436(10) . ?
C105 C127 1.385(10) . ?
C108 C154 1.419(12) . ?
C108 C119 1.408(10) . ?
C109 C141 1.374(10) . ?
C110 C112 1.349(11) . ?
C110 C153 1.392(12) . ?
C111 C133 1.398(9) . ?
C113 C116 1.441(10) . ?
C114 C127 1.473(9) . ?
C115 C161 1.401(9) . ?
C115 C121 1.407(9) . ?
C116 C145 1.327(11) . ?
C117 C126 1.367(8) . ?
C118 C185 1.497(11) . ?
C118 C177 1.518(12) . ?
C118 C172 1.556(12) . ?
C119 C155 1.392(10) . ?
C120 C148 1.380(12) . ?
C121 C137 1.372(10) . ?
C122 C169 1.545(11) . ?
C124 C133 1.367(10) . ?
C126 C186 1.406(12) . ?
C128 C160 1.439(10) . ?
C128 C153 1.433(10) . ?
C129 C168 1.547(11) . ?
C131 C195 1.574(12) . ?
C134 C161 1.345(9) . ?
C135 C144 1.353(9) . ?
C136 C140 1.500(10) . ?
C137 C140 1.391(10) . ?
C138 C147 1.544(11) . ?
C139 C171 1.433(10) . ?
C141 C144 1.418(11) . ?
C142 C147 1.519(12) . ?
C146 C180 1.449(11) . ?
C149 C186 1.336(13) . ?
C149 C154 1.418(10) . ?
C150 C167 1.463(12) . ?
C151 C162 1.379(10) . ?
C153 C165 1.381(12) . ?
C156 C170 1.386(10) . ?
C157 C164 1.350(12) . ?
C157 C171 1.454(11) . ?
C158 C164 1.411(10) . ?
C158 C166 1.471(12) . ?
C160 C192 1.367(12) . ?
C163 C174 1.429(13) . ?
C165 C190 1.386(14) . ?
C167 C188 1.514(13) . ?
C168 C179 1.529(12) . ?
C170 C171 1.349(11) . ?
C174 C182 1.487(14) . ?
C174 C175 1.550(11) . ?
C176 C196 1.499(12) . ?
C180 C187 1.550(13) . ?
C180 C227 1.509(15) . ?
C183 C201 1.567(14) . ?
C184 C195 1.405(17) . ?
C190 C192 1.367(13) . ?
C191 C217 1.688(18) . ?
C194 C196 1.560(18) . ?
C195 C202 1.546(17) . ?
C196 C215 1.23(2) . ?
C197 C217 1.375(18) . ?
C199 C214 1.502(16) . ?
C201 C208 1.390(16) . ?
C201 C209 1.473(16) . ?
C207 C214 1.379(16) . ?
C213 C217 1.44(2) . ?
C214 C240 1.56(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
C30 O14 C476 114.3(4) . . ?
C31 O22 C91 119.1(4) . . ?
C15 N512 C503 127.9(4) . . ?
C50 O29 C63 118.4(4) . . ?
C504 N513 C503 118.1(4) . . ?
C43 O33 C98 117.0(4) . . ?
C21 N511 C1 116.5(4) . . ?
C14 N503 C5 117.1(4) . . ?
C61 N501 C32 128.9(5) . . ?
C502 N506 C39 117.1(4) . . ?
C66 N502 C2 128.4(5) . . ?
C127 O502 C183 118.2(6) . . ?
C72 N3 C504 128.7(5) . . ?
C7 N8 N14 119.6(4) . . ?
C36 N9 C51 116.5(5) . . ?
C46 N10 C1 116.9(5) . . ?
C26 N14 N8 119.6(5) . . ?
C156 O550 C163 118.1(6) . . ?
C148 O504 C146 118.7(7) . . ?
C121 O515 C177 116.3(6) . . ?
C132 N19 C109 128.6(6) . . ?
C82 N20 C40 116.9(6) . . ?
C71 N21 C37 127.8(5) . . ?
C166 N22 C113 130.3(6) . . ?
C128 N23 C89 116.2(6) . . ?
C42 N24 C40 118.4(5) . . ?
C130 N25 C68 118.2(5) . . ?
C54 N26 C42 128.0(5) . . ?
C2 C500 C55 120.1(6) . . ?
N513 C504 C28 123.5(5) . . ?
N513 C504 N3 112.9(4) . . ?
C28 C504 N3 123.6(6) . . ?
C27 N29 C46 129.3(5) . . ?
O18 C476 O14 110.6(4) . . ?
O18 C476 C485 111.6(4) . . ?
O14 C476 C485 102.9(5) . . ?
O18 C476 C17 107.8(5) . . ?
O14 C476 C17 110.8(4) . . ?
C485 C476 C17 113.1(4) . . ?
C65 N32 C75 116.6(5) . . ?
N513 C503 N512 113.0(4) . . ?
N513 C503 C13 123.5(5) . . ?
N512 C503 C13 123.5(5) . . ?
C60 N34 C78 116.4(5) . . ?
C157 O511 C191 117.4(8) . . ?
O506 C501 C167 107.6(6) . . ?
C52 N37 C70 117.9(5) . . ?
N506 C502 C47 122.3(5) . . ?
N506 C502 C7 117.8(4) . . ?
C47 C502 C7 119.9(5) . . ?
C133 O506 C501 116.5(6) . . ?
C88 N40 C130 128.6(5) . . ?
N511 C1 N10 114.3(4) . . ?
N511 C1 C56 123.3(4) . . ?
N10 C1 C56 122.4(5) . . ?
C500 C2 N502 123.0(5) . . ?
C500 C2 C5 119.2(5) . . ?
N502 C2 C5 117.8(4) . . ?
C35 N504 C41 129.3(5) . . ?
N503 C5 C2 118.3(4) . . ?
N503 C5 C45 122.7(5) . . ?
C2 C5 C45 119.0(5) . . ?
C131 O513 C108 118.6(7) . . ?
N8 C7 C19 122.5(5) . . ?
N8 C7 C502 114.6(4) . . ?
C19 C7 C502 122.8(5) . . ?
C140 N516 C83 116.7(6) . . ?
C79 O700 C176 118.2(6) . . ?
C117 N515 C136 125.5(5) . . ?
C38 C13 C503 116.6(5) . . ?
N503 C14 C64 124.7(5) . . ?
N503 C14 C35 116.5(5) . . ?
C64 C14 C35 118.8(6) . . ?
O16 C15 N512 125.1(5) . . ?
O16 C15 C21 119.8(5) . . ?
N512 C15 C21 115.0(4) . . ?
C102 C16 C69 122.4(5) . . ?
O19 C17 C476 109.7(5) . . ?
O19 C17 C20 113.0(5) . . ?
C476 C17 C20 111.6(4) . . ?
C41 C18 C109 125.0(5) . . ?
C41 C18 F1 116.8(4) . . ?
C109 C18 F1 118.2(5) . . ?
C24 C19 C7 117.8(5) . . ?
O15 C20 C17 111.8(4) . . ?
O15 C20 C81 110.2(5) . . ?
C17 C20 C81 109.8(5) . . ?
N511 C21 C59 125.3(5) . . ?
N511 C21 C15 117.6(5) . . ?
C59 C21 C15 117.2(4) . . ?
C47 C22 C53 119.5(5) . . ?
C158 N510 C139 117.1(6) . . ?
C19 C24 C26 118.0(5) . . ?
C97 N507 N508 121.1(5) . . ?
N14 C26 C24 122.4(5) . . ?
N14 C26 C52 114.9(5) . . ?
C24 C26 C52 122.6(5) . . ?
O39 C27 N29 124.6(6) . . ?
O39 C27 C60 121.3(5) . . ?
N29 C27 C60 114.1(6) . . ?
C38 C28 C504 117.1(6) . . ?
C51 C29 C102 119.0(5) . . ?
C51 C29 C31 118.2(5) . . ?
C102 C29 C31 122.8(6) . . ?
O14 C30 C81 112.3(4) . . ?
O22 C31 C84 125.7(5) . . ?
O22 C31 C29 116.4(5) . . ?
C84 C31 C29 117.8(6) . . ?
C69 C32 N501 123.7(5) . . ?
C69 C32 C51 120.0(5) . . ?
N501 C32 C51 116.3(5) . . ?
O501 N500 O500 121.9(5) . . ?
O501 N500 C106 120.9(5) . . ?
O500 N500 C106 117.2(6) . . ?
C94 N505 C68 119.7(5) . . ?
O25 C35 N504 125.0(5) . . ?
O25 C35 C14 121.8(5) . . ?
N504 C35 C14 113.1(5) . . ?
N9 C36 C84 124.5(5) . . ?
N9 C36 C66 117.6(5) . . ?
C84 C36 C66 117.9(5) . . ?
C96 C37 N21 127.4(5) . . ?
C96 C37 C83 119.0(6) . . ?
N21 C37 C83 113.6(5) . . ?
C28 C38 C13 121.2(5) . . ?
N506 C39 C53 124.3(5) . . ?
N506 C39 C54 117.6(4) . . ?
C53 C39 C54 118.1(5) . . ?
N20 C40 N24 115.6(5) . . ?
N20 C40 C111 121.2(5) . . ?
N24 C40 C111 123.2(5) . . ?
C18 C41 C135 117.3(5) . . ?
C18 C41 N504 116.7(5) . . ?
C135 C41 N504 126.0(6) . . ?
N24 C42 N26 116.1(5) . . ?
N24 C42 C87 123.7(5) . . ?
N26 C42 C87 120.1(5) . . ?
O33 C43 C59 126.4(5) . . ?
O33 C43 C56 113.9(5) . . ?
C59 C43 C56 119.7(5) . . ?
C55 C44 C45 118.7(5) . . ?
C44 C45 C50 122.2(5) . . ?
C44 C45 C5 120.6(6) . . ?
C50 C45 C5 117.2(5) . . ?
N10 C46 C104 124.2(5) . . ?
N10 C46 N29 114.0(5) . . ?
C104 C46 N29 121.8(5) . . ?
C22 C47 C502 118.6(6) . . ?
C110 O518 C199 116.8(8) . . ?
O29 C50 C64 126.3(6) . . ?
O29 C50 C45 113.6(5) . . ?
C64 C50 C45 120.0(5) . . ?
N9 C51 C29 123.1(5) . . ?
N9 C51 C32 118.1(5) . . ?
C29 C51 C32 118.7(5) . . ?
N37 C52 C73 122.2(6) . . ?
N37 C52 C26 117.0(5) . . ?
C73 C52 C26 120.7(6) . . ?
C22 C53 C39 118.2(5) . . ?
O507 C54 N26 124.3(6) . . ?
O507 C54 C39 120.2(5) . . ?
N26 C54 C39 115.6(5) . . ?
C44 C55 C500 122.2(5) . . ?
C1 C56 C85 117.5(5) . . ?
C1 C56 C43 117.4(5) . . ?
C85 C56 C43 125.1(5) . . ?
C125 N508 N507 118.4(5) . . ?
C155 N514 C103 117.0(6) . . ?
C43 C59 C21 117.7(5) . . ?
N34 C60 C95 126.2(6) . . ?
N34 C60 C27 116.7(5) . . ?
C95 C60 C27 117.1(6) . . ?
O34 C61 N501 126.4(5) . . ?
O34 C61 C65 121.9(5) . . ?
N501 C61 C65 111.7(5) . . ?
C78 C62 C79 119.4(6) . . ?
C78 C62 C145 117.2(8) . . ?
C79 C62 C145 123.4(6) . . ?
O29 C63 C147 112.0(6) . . ?
C50 C64 C14 118.0(6) . . ?
N32 C65 C105 127.2(6) . . ?
N32 C65 C61 115.5(5) . . ?
C105 C65 C61 117.3(5) . . ?
O27 C66 N502 123.5(5) . . ?
O27 C66 C36 117.4(6) . . ?
N502 C66 C36 119.0(5) . . ?
C123 C67 C148 125.7(6) . . ?
C123 C67 C68 116.8(7) . . ?
C148 C67 C68 117.4(8) . . ?
N25 C68 N505 115.2(5) . . ?
N25 C68 C67 122.5(7) . . ?
N505 C68 C67 122.3(6) . . ?
C32 C69 C16 119.8(5) . . ?
N37 C70 C162 123.0(6) . . ?
N37 C70 C97 117.6(6) . . ?
C162 C70 C97 119.4(6) . . ?
O23 C71 N21 126.5(7) . . ?
O23 C71 C89 120.3(5) . . ?
N21 C71 C89 113.2(5) . . ?
O512 C72 N3 125.3(6) . . ?
O512 C72 C155 119.9(6) . . ?
N3 C72 C155 114.8(6) . . ?
C151 C73 C52 119.2(7) . . ?
C87 C74 C111 120.0(6) . . ?
N32 C75 C114 123.1(5) . . ?
N32 C75 C106 120.8(6) . . ?
C114 C75 C106 116.1(5) . . ?
F2 C77 C113 116.6(7) . . ?
F2 C77 C78 119.0(5) . . ?
C113 C77 C78 124.5(6) . . ?
N34 C78 C77 119.1(5) . . ?
N34 C78 C62 122.0(7) . . ?
C77 C78 C62 118.8(6) . . ?
O700 C79 C95 126.1(8) . . ?
O700 C79 C62 116.3(6) . . ?
C95 C79 C62 117.6(6) . . ?
C159 C80 C106 120.6(6) . . ?
O32 C81 C30 112.4(5) . . ?
O32 C81 C20 106.1(4) . . ?
C30 C81 C20 109.9(5) . . ?
N20 C82 C124 125.2(6) . . ?
N20 C82 C88 115.3(6) . . ?
C124 C82 C88 119.5(6) . . ?
N516 C83 C115 123.7(5) . . ?
N516 C83 C37 116.9(6) . . ?
C115 C83 C37 119.4(5) . . ?
C31 C84 C36 119.6(5) . . ?
C104 C85 C56 120.1(6) . . ?
O517 N517 O516 119.3(8) . . ?
O517 N517 C160 117.8(7) . . ?
O516 N517 C160 122.4(6) . . ?
C74 C87 C42 118.5(6) . . ?
O505 C88 N40 125.0(6) . . ?
O505 C88 C82 120.5(7) . . ?
N40 C88 C82 114.4(5) . . ?
N23 C89 C112 125.5(7) . . ?
N23 C89 C71 115.5(5) . . ?
C112 C89 C71 118.9(6) . . ?
C123 C90 C130 116.6(7) . . ?
O22 C91 C168 109.8(5) . . ?
Cl2 C92 Cl3 111.3(4) . . ?
Cl2 C92 Cl1 110.2(3) . . ?
Cl3 C92 Cl1 112.0(5) . . ?
N505 C94 C120 122.0(7) . . ?
N505 C94 C132 117.8(5) . . ?
C120 C94 C132 120.2(6) . . ?
C79 C95 C60 118.5(7) . . ?
C37 C96 C134 120.2(6) . . ?
O508 C97 N507 120.6(6) . . ?
O508 C97 C70 125.4(6) . . ?
N507 C97 C70 114.0(5) . . ?
O33 C98 C122 107.6(5) . . ?
C990 C99 C156 118.8(6) . . ?
C990 C99 C125 115.4(5) . . ?
C156 C99 C125 125.8(7) . . ?
C99 C990 C139 124.0(6) . . ?
C159 C101 C114 119.3(7) . . ?
C16 C102 C29 119.9(6) . . ?
N514 C103 C154 124.0(7) . . ?
N514 C103 C117 118.9(6) . . ?
C154 C103 C117 117.2(6) . . ?
C85 C104 C46 118.8(6) . . ?
C127 C105 C65 116.9(6) . . ?
C80 C106 C75 120.8(6) . . ?
C80 C106 N500 116.7(6) . . ?
C75 C106 N500 122.5(5) . . ?
O513 C108 C154 117.1(7) . . ?
O513 C108 C119 123.5(9) . . ?
C154 C108 C119 119.5(7) . . ?
C18 C109 C141 117.5(6) . . ?
C18 C109 N19 117.2(5) . . ?
C141 C109 N19 125.3(5) . . ?
C112 C110 O518 123.4(7) . . ?
C112 C110 C153 120.9(7) . . ?
O518 C110 C153 115.6(9) . . ?
C133 C111 C74 124.4(6) . . ?
C133 C111 C40 119.4(6) . . ?
C74 C111 C40 116.1(6) . . ?
C110 C112 C89 117.5(7) . . ?
C77 C113 N22 118.4(6) . . ?
C77 C113 C116 116.0(8) . . ?
N22 C113 C116 125.5(6) . . ?
C75 C114 C101 122.9(6) . . ?
C75 C114 C127 117.8(6) . . ?
C101 C114 C127 119.2(6) . . ?
C161 C115 C83 118.7(6) . . ?
C161 C115 C121 124.7(6) . . ?
C83 C115 C121 116.6(6) . . ?
C145 C116 C113 121.2(7) . . ?
N515 C117 C126 123.8(7) . . ?
N515 C117 C103 116.0(5) . . ?
C126 C117 C103 120.2(7) . . ?
C185 C118 C177 111.5(7) . . ?
C185 C118 C172 111.4(6) . . ?
C177 C118 C172 107.3(8) . . ?
C155 C119 C108 117.0(7) . . ?
C148 C120 C94 118.7(7) . . ?
O515 C121 C137 125.0(6) . . ?
O515 C121 C115 115.5(6) . . ?
C137 C121 C115 119.4(6) . . ?
C169 C122 C98 109.9(6) . . ?
C169 C122 C93 111.9(7) . . ?
C98 C122 C93 112.0(6) . . ?
C90 C123 C67 121.8(6) . . ?
C133 C124 C82 118.4(6) . . ?
O509 C125 N508 119.7(6) . . ?
O509 C125 C99 121.0(7) . . ?
N508 C125 C99 119.3(5) . . ?
C117 C126 C186 120.0(8) . . ?
C105 C127 O502 127.9(6) . . ?
C105 C127 C114 118.1(6) . . ?
O502 C127 C114 114.0(6) . . ?
N23 C128 C160 121.6(6) . . ?
N23 C128 C153 122.3(6) . . ?
C160 C128 C153 116.1(7) . . ?
N25 C130 N40 112.5(5) . . ?
N25 C130 C90 123.9(7) . . ?
N40 C130 C90 123.6(7) . . ?
O513 C131 C195 106.8(8) . . ?
O503 C132 N19 124.5(7) . . ?
O503 C132 C94 122.7(6) . . ?
N19 C132 C94 112.8(6) . . ?
O506 C133 C124 125.7(6) . . ?
O506 C133 C111 115.4(6) . . ?
C124 C133 C111 118.9(7) . . ?
C161 C134 C96 121.9(6) . . ?
C144 C135 C41 119.3(7) . . ?
O514 C136 N515 124.4(7) . . ?
O514 C136 C140 121.5(7) . . ?
N515 C136 C140 114.0(5) . . ?
C121 C137 C140 118.4(6) . . ?
N510 C139 C990 120.8(6) . . ?
N510 C139 C171 123.5(6) . . ?
C990 C139 C171 115.6(8) . . ?
N516 C140 C137 125.0(6) . . ?
N516 C140 C136 119.1(6) . . ?
C137 C140 C136 115.9(6) . . ?
C109 C141 C144 119.1(6) . . ?
Cl11 C143 Cl12 108.9(5) . . ?
Cl11 C143 Cl10 114.2(6) . . ?
Cl12 C143 Cl10 108.3(8) . . ?
C135 C144 C141 121.8(7) . . ?
C116 C145 C62 122.2(7) . . ?
C180 C146 O504 111.0(8) . . ?
C63 C147 C142 109.0(7) . . ?
C63 C147 C138 111.7(6) . . ?
C142 C147 C138 109.6(6) . . ?
O504 C148 C120 123.9(7) . . ?
O504 C148 C67 116.3(8) . . ?
C120 C148 C67 119.8(6) . . ?
C186 C149 C154 118.5(8) . . ?
C162 C151 C73 119.8(6) . . ?
C165 C153 C110 122.6(8) . . ?
C165 C153 C128 120.3(8) . . ?
C110 C153 C128 117.1(8) . . ?
C103 C154 C108 117.4(6) . . ?
C103 C154 C149 122.0(8) . . ?
C108 C154 C149 120.5(8) . . ?
N514 C155 C119 125.0(6) . . ?
N514 C155 C72 117.8(6) . . ?
C119 C155 C72 117.2(6) . . ?
C170 C156 O550 124.1(6) . . ?
C170 C156 C99 118.9(8) . . ?
O550 C156 C99 117.0(6) . . ?
C164 C157 O511 127.9(7) . . ?
C164 C157 C171 121.3(6) . . ?
O511 C157 C171 110.8(9) . . ?
N510 C158 C164 126.0(8) . . ?
N510 C158 C166 116.4(6) . . ?
C164 C158 C166 117.4(7) . . ?
C80 C159 C101 119.7(6) . . ?
C192 C160 N517 118.2(7) . . ?
C192 C160 C128 120.7(7) . . ?
N517 C160 C128 121.0(7) . . ?
C134 C161 C115 120.8(7) . . ?
C151 C162 C70 117.9(6) . . ?
O550 C163 C174 111.4(7) . . ?
C157 C164 C158 117.1(7) . . ?
C190 C165 C153 121.5(9) . . ?
O510 C166 N22 123.2(8) . . ?
O510 C166 C158 124.6(7) . . ?
N22 C166 C158 112.2(6) . . ?
C150 C167 C501 106.7(8) . . ?
C150 C167 C188 110.9(8) . . ?
C501 C167 C188 113.6(7) . . ?
C129 C168 C91 112.2(6) . . ?
C129 C168 C179 112.2(7) . . ?
C91 C168 C179 108.6(7) . . ?
C156 C170 C171 121.8(6) . . ?
C170 C171 C139 121.0(7) . . ?
C170 C171 C157 124.1(6) . . ?
C139 C171 C157 114.8(8) . . ?
C182 C174 C163 113.4(7) . . ?
C182 C174 C175 111.7(9) . . ?
C163 C174 C175 110.2(9) . . ?
O700 C176 C196 109.3(8) . . ?
O515 C177 C118 107.0(7) . . ?
C146 C180 C187 110.4(7) . . ?
C146 C180 C227 115.9(8) . . ?
C187 C180 C227 109.1(11) . . ?
O502 C183 C201 105.2(8) . . ?
C149 C186 C126 122.0(7) . . ?
C165 C190 C192 119.0(9) . . ?
O511 C191 C217 106.3(7) . . ?
C160 C192 C190 122.1(8) . . ?
C184 C195 C202 112.9(12) . . ?
C184 C195 C131 110.5(11) . . ?
C202 C195 C131 111.9(8) . . ?
C215 C196 C176 119.9(15) . . ?
C215 C196 C194 114.7(13) . . ?
C176 C196 C194 108.2(10) . . ?
C214 C199 O518 107.1(12) . . ?
C208 C201 C209 111.4(10) . . ?
C208 C201 C183 111.3(11) . . ?
C209 C201 C183 110.6(9) . . ?
C207 C214 C199 114.8(12) . . ?
C207 C214 C240 102.5(19) . . ?
C199 C214 C240 112.4(14) . . ?
C197 C217 C213 101.2(15) . . ?
C197 C217 C191 112.4(12) . . ?
C213 C217 C191 112.1(14) . . ?
O26 C485 C476 113.9(4) . . ?
 
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
C7 N8 N14 C26 -2.7(7) . . . . ?
C503 N513 C504 C28 -0.4(7) . . . . ?
C503 N513 C504 N3 179.4(4) . . . . ?
C72 N3 C504 N513 -176.3(5) . . . . ?
C72 N3 C504 C28 3.5(8) . . . . ?
C30 O14 C476 O18 64.7(6) . . . . ?
C30 O14 C476 C485 -176.0(4) . . . . ?
C30 O14 C476 C17 -54.8(5) . . . . ?
C504 N513 C503 N512 -179.1(4) . . . . ?
C504 N513 C503 C13 -0.6(7) . . . . ?
C15 N512 C503 N513 175.8(5) . . . . ?
C15 N512 C503 C13 -2.7(8) . . . . ?
C39 N506 C502 C47 -3.6(7) . . . . ?
C39 N506 C502 C7 176.6(5) . . . . ?
C167 C501 O506 C133 174.7(6) . . . . ?
C21 N511 C1 N10 178.3(4) . . . . ?
C21 N511 C1 C56 -0.5(8) . . . . ?
C46 N10 C1 N511 179.2(5) . . . . ?
C46 N10 C1 C56 -2.0(8) . . . . ?
C55 C500 C2 N502 -174.4(5) . . . . ?
C55 C500 C2 C5 3.5(7) . . . . ?
C66 N502 C2 C500 8.1(8) . . . . ?
C66 N502 C2 C5 -169.9(5) . . . . ?
C14 N503 C5 C2 176.8(4) . . . . ?
C14 N503 C5 C45 -3.2(7) . . . . ?
C500 C2 C5 N503 175.2(5) . . . . ?
N502 C2 C5 N503 -6.7(7) . . . . ?
C500 C2 C5 C45 -4.8(7) . . . . ?
N502 C2 C5 C45 173.2(4) . . . . ?
N14 N8 C7 C19 2.0(7) . . . . ?
N14 N8 C7 C502 -178.2(4) . . . . ?
N506 C502 C7 N8 -170.2(4) . . . . ?
C47 C502 C7 N8 10.0(7) . . . . ?
N506 C502 C7 C19 9.6(7) . . . . ?
C47 C502 C7 C19 -170.2(5) . . . . ?
N513 C503 C13 C38 0.6(7) . . . . ?
N512 C503 C13 C38 178.9(5) . . . . ?
C5 N503 C14 C64 -1.3(7) . . . . ?
C5 N503 C14 C35 178.3(4) . . . . ?
C503 N512 C15 O16 6.4(8) . . . . ?
C503 N512 C15 C21 -171.3(4) . . . . ?
O18 C476 C17 O19 57.9(5) . . . . ?
O14 C476 C17 O19 179.1(4) . . . . ?
C485 C476 C17 O19 -66.0(6) . . . . ?
O18 C476 C17 C20 -68.1(6) . . . . ?
O14 C476 C17 C20 53.1(6) . . . . ?
C485 C476 C17 C20 168.0(5) . . . . ?
N8 C7 C19 C24 -0.3(7) . . . . ?
C502 C7 C19 C24 179.9(5) . . . . ?
O19 C17 C20 O15 59.2(6) . . . . ?
C476 C17 C20 O15 -176.6(5) . . . . ?
O19 C17 C20 C81 -178.1(4) . . . . ?
C476 C17 C20 C81 -54.0(6) . . . . ?
C1 N511 C21 C59 -2.1(8) . . . . ?
C1 N511 C21 C15 179.0(4) . . . . ?
O16 C15 C21 N511 165.5(5) . . . . ?
N512 C15 C21 N511 -16.7(7) . . . . ?
O16 C15 C21 C59 -13.5(7) . . . . ?
N512 C15 C21 C59 164.3(5) . . . . ?
C7 C19 C24 C26 -0.6(7) . . . . ?
N8 N14 C26 C24 1.8(7) . . . . ?
N8 N14 C26 C52 179.1(5) . . . . ?
C19 C24 C26 N14 -0.1(7) . . . . ?
C19 C24 C26 C52 -177.2(5) . . . . ?
C46 N29 C27 O39 -2.7(10) . . . . ?
C46 N29 C27 C60 175.5(5) . . . . ?
N513 C504 C28 C38 1.3(8) . . . . ?
N3 C504 C28 C38 -178.4(5) . . . . ?
C476 O14 C30 C81 56.8(6) . . . . ?
C91 O22 C31 C84 2.1(9) . . . . ?
C91 O22 C31 C29 -174.2(5) . . . . ?
C51 C29 C31 O22 177.8(5) . . . . ?
C102 C29 C31 O22 -2.8(9) . . . . ?
C51 C29 C31 C84 1.2(8) . . . . ?
C102 C29 C31 C84 -179.4(5) . . . . ?
C61 N501 C32 C69 0.6(9) . . . . ?
C61 N501 C32 C51 -177.6(5) . . . . ?
C41 N504 C35 O25 -0.6(9) . . . . ?
C41 N504 C35 C14 178.1(5) . . . . ?
N503 C14 C35 O25 170.2(5) . . . . ?
C64 C14 C35 O25 -10.1(8) . . . . ?
N503 C14 C35 N504 -8.6(6) . . . . ?
C64 C14 C35 N504 171.1(4) . . . . ?
C51 N9 C36 C84 -2.6(8) . . . . ?
C51 N9 C36 C66 176.9(5) . . . . ?
C71 N21 C37 C96 6.3(9) . . . . ?
C71 N21 C37 C83 -171.3(5) . . . . ?
C504 C28 C38 C13 -1.3(8) . . . . ?
C503 C13 C38 C28 0.4(8) . . . . ?
C502 N506 C39 C53 3.1(8) . . . . ?
C502 N506 C39 C54 -179.3(4) . . . . ?
C82 N20 C40 N24 179.5(5) . . . . ?
C82 N20 C40 C111 -1.3(8) . . . . ?
C42 N24 C40 N20 -179.5(5) . . . . ?
C42 N24 C40 C111 1.3(8) . . . . ?
C109 C18 C41 C135 0.5(9) . . . . ?
F1 C18 C41 C135 179.7(5) . . . . ?
C109 C18 C41 N504 177.9(5) . . . . ?
F1 C18 C41 N504 -2.9(7) . . . . ?
C35 N504 C41 C18 177.0(5) . . . . ?
C35 N504 C41 C135 -5.9(9) . . . . ?
C40 N24 C42 N26 177.9(5) . . . . ?
C40 N24 C42 C87 2.1(8) . . . . ?
C54 N26 C42 N24 166.7(5) . . . . ?
C54 N26 C42 C87 -17.3(8) . . . . ?
C98 O33 C43 C59 8.3(9) . . . . ?
C98 O33 C43 C56 -171.9(5) . . . . ?
C55 C44 C45 C50 176.3(5) . . . . ?
C55 C44 C45 C5 -1.1(8) . . . . ?
N503 C5 C45 C44 -176.4(5) . . . . ?
C2 C5 C45 C44 3.6(7) . . . . ?
N503 C5 C45 C50 6.1(7) . . . . ?
C2 C5 C45 C50 -173.9(5) . . . . ?
C1 N10 C46 C104 -1.7(9) . . . . ?
C1 N10 C46 N29 179.3(5) . . . . ?
C27 N29 C46 N10 -163.9(5) . . . . ?
C27 N29 C46 C104 17.1(9) . . . . ?
C53 C22 C47 C502 -0.3(8) . . . . ?
N506 C502 C47 C22 2.4(8) . . . . ?
C7 C502 C47 C22 -177.9(5) . . . . ?
C63 O29 C50 C64 17.9(8) . . . . ?
C63 O29 C50 C45 -164.7(5) . . . . ?
C44 C45 C50 O29 0.2(7) . . . . ?
C5 C45 C50 O29 177.7(4) . . . . ?
C44 C45 C50 C64 177.8(5) . . . . ?
C5 C45 C50 C64 -4.7(7) . . . . ?
C36 N9 C51 C29 -1.2(8) . . . . ?
C36 N9 C51 C32 177.2(5) . . . . ?
C102 C29 C51 N9 -177.6(5) . . . . ?
C31 C29 C51 N9 1.8(8) . . . . ?
C102 C29 C51 C32 3.9(8) . . . . ?
C31 C29 C51 C32 -176.6(5) . . . . ?
C69 C32 C51 N9 176.7(5) . . . . ?
N501 C32 C51 N9 -4.9(7) . . . . ?
C69 C32 C51 C29 -4.8(8) . . . . ?
N501 C32 C51 C29 173.6(5) . . . . ?
C70 N37 C52 C73 -1.2(8) . . . . ?
C70 N37 C52 C26 176.3(5) . . . . ?
N14 C26 C52 N37 172.7(4) . . . . ?
C24 C26 C52 N37 -10.0(7) . . . . ?
N14 C26 C52 C73 -9.8(7) . . . . ?
C24 C26 C52 C73 167.5(5) . . . . ?
C47 C22 C53 C39 -0.2(8) . . . . ?
N506 C39 C53 C22 -1.2(8) . . . . ?
C54 C39 C53 C22 -178.8(5) . . . . ?
C42 N26 C54 O507 2.5(9) . . . . ?
C42 N26 C54 C39 -177.0(5) . . . . ?
N506 C39 C54 O507 173.5(6) . . . . ?
C53 C39 C54 O507 -8.8(8) . . . . ?
N506 C39 C54 N26 -7.0(7) . . . . ?
C53 C39 C54 N26 170.7(5) . . . . ?
C45 C44 C55 C500 -0.3(8) . . . . ?
C2 C500 C55 C44 -0.9(8) . . . . ?
N511 C1 C56 C85 -177.4(5) . . . . ?
N10 C1 C56 C85 3.8(9) . . . . ?
N511 C1 C56 C43 2.1(8) . . . . ?
N10 C1 C56 C43 -176.6(5) . . . . ?
O33 C43 C56 C1 179.0(5) . . . . ?
C59 C43 C56 C1 -1.2(8) . . . . ?
O33 C43 C56 C85 -1.5(9) . . . . ?
C59 C43 C56 C85 178.3(6) . . . . ?
C97 N507 N508 C125 174.8(6) . . . . ?
O33 C43 C59 C21 178.7(5) . . . . ?
C56 C43 C59 C21 -1.1(8) . . . . ?
N511 C21 C59 C43 3.0(9) . . . . ?
C15 C21 C59 C43 -178.1(5) . . . . ?
C78 N34 C60 C95 -2.5(8) . . . . ?
C78 N34 C60 C27 178.4(4) . . . . ?
O39 C27 C60 N34 177.2(5) . . . . ?
N29 C27 C60 N34 -1.1(7) . . . . ?
O39 C27 C60 C95 -2.1(8) . . . . ?
N29 C27 C60 C95 179.7(5) . . . . ?
C32 N501 C61 O34 -8.4(9) . . . . ?
C32 N501 C61 C65 171.3(5) . . . . ?
C50 O29 C63 C147 72.1(6) . . . . ?
O29 C50 C64 C14 178.0(5) . . . . ?
C45 C50 C64 C14 0.8(7) . . . . ?
N503 C14 C64 C50 2.4(8) . . . . ?
C35 C14 C64 C50 -177.1(5) . . . . ?
C75 N32 C65 C105 -1.1(9) . . . . ?
C75 N32 C65 C61 178.5(5) . . . . ?
O34 C61 C65 N32 175.9(5) . . . . ?
N501 C61 C65 N32 -3.8(7) . . . . ?
O34 C61 C65 C105 -4.4(9) . . . . ?
N501 C61 C65 C105 175.9(5) . . . . ?
C2 N502 C66 O27 -5.0(9) . . . . ?
C2 N502 C66 C36 177.3(5) . . . . ?
N9 C36 C66 O27 161.5(6) . . . . ?
C84 C36 C66 O27 -18.9(8) . . . . ?
N9 C36 C66 N502 -20.6(8) . . . . ?
C84 C36 C66 N502 158.9(5) . . . . ?
C130 N25 C68 N505 177.9(5) . . . . ?
C130 N25 C68 C67 -2.9(8) . . . . ?
C94 N505 C68 N25 177.3(5) . . . . ?
C94 N505 C68 C67 -1.9(8) . . . . ?
C123 C67 C68 N25 3.7(8) . . . . ?
C148 C67 C68 N25 -177.1(5) . . . . ?
C123 C67 C68 N505 -177.2(5) . . . . ?
C148 C67 C68 N505 2.0(8) . . . . ?
N501 C32 C69 C16 -175.9(5) . . . . ?
C51 C32 C69 C16 2.3(8) . . . . ?
C102 C16 C69 C32 1.1(9) . . . . ?
C52 N37 C70 C162 0.9(9) . . . . ?
C52 N37 C70 C97 180.0(5) . . . . ?
C37 N21 C71 O23 -9.2(9) . . . . ?
C37 N21 C71 C89 170.6(5) . . . . ?
C504 N3 C72 O512 -7.3(9) . . . . ?
C504 N3 C72 C155 174.8(5) . . . . ?
N37 C52 C73 C151 1.3(9) . . . . ?
C26 C52 C73 C151 -176.0(6) . . . . ?
C65 N32 C75 C114 -4.6(8) . . . . ?
C65 N32 C75 C106 176.7(5) . . . . ?
C60 N34 C78 C77 -176.0(5) . . . . ?
C60 N34 C78 C62 1.1(8) . . . . ?
F2 C77 C78 N34 -1.7(8) . . . . ?
C113 C77 C78 N34 178.1(5) . . . . ?
F2 C77 C78 C62 -178.9(4) . . . . ?
C113 C77 C78 C62 1.0(9) . . . . ?
C79 C62 C78 N34 0.8(8) . . . . ?
C145 C62 C78 N34 -179.6(5) . . . . ?
C79 C62 C78 C77 177.9(6) . . . . ?
C145 C62 C78 C77 -2.6(8) . . . . ?
C176 O700 C79 C95 1.0(10) . . . . ?
C176 O700 C79 C62 177.6(6) . . . . ?
C78 C62 C79 O700 -178.4(5) . . . . ?
C145 C62 C79 O700 2.1(9) . . . . ?
C78 C62 C79 C95 -1.5(9) . . . . ?
C145 C62 C79 C95 179.0(6) . . . . ?
O14 C30 C81 O32 62.2(6) . . . . ?
O14 C30 C81 C20 -55.7(6) . . . . ?
O15 C20 C81 O32 56.1(5) . . . . ?
C17 C20 C81 O32 -67.5(6) . . . . ?
O15 C20 C81 C30 177.8(4) . . . . ?
C17 C20 C81 C30 54.2(5) . . . . ?
C40 N20 C82 C124 1.2(9) . . . . ?
C40 N20 C82 C88 -177.1(5) . . . . ?
C140 N516 C83 C115 2.0(8) . . . . ?
C140 N516 C83 C37 -176.2(5) . . . . ?
C96 C37 C83 N516 176.7(5) . . . . ?
N21 C37 C83 N516 -5.5(7) . . . . ?
C96 C37 C83 C115 -1.5(8) . . . . ?
N21 C37 C83 C115 176.3(5) . . . . ?
O22 C31 C84 C36 179.1(6) . . . . ?
C29 C31 C84 C36 -4.7(9) . . . . ?
N9 C36 C84 C31 5.7(9) . . . . ?
C66 C36 C84 C31 -173.9(5) . . . . ?
C1 C56 C85 C104 -2.0(10) . . . . ?
C43 C56 C85 C104 178.5(6) . . . . ?
C111 C74 C87 C42 0.4(10) . . . . ?
N24 C42 C87 C74 -2.9(9) . . . . ?
N26 C42 C87 C74 -178.5(6) . . . . ?
C130 N40 C88 O505 2.2(10) . . . . ?
C130 N40 C88 C82 179.2(5) . . . . ?
N20 C82 C88 O505 -176.0(5) . . . . ?
C124 C82 C88 O505 5.6(9) . . . . ?
N20 C82 C88 N40 6.9(8) . . . . ?
C124 C82 C88 N40 -171.5(6) . . . . ?
C128 N23 C89 C112 -0.3(8) . . . . ?
C128 N23 C89 C71 179.4(5) . . . . ?
O23 C71 C89 N23 165.2(5) . . . . ?
N21 C71 C89 N23 -14.7(7) . . . . ?
O23 C71 C89 C112 -15.1(8) . . . . ?
N21 C71 C89 C112 165.0(5) . . . . ?
C31 O22 C91 C168 175.9(5) . . . . ?
C68 N505 C94 C120 -1.1(8) . . . . ?
C68 N505 C94 C132 177.5(5) . . . . ?
O700 C79 C95 C60 176.9(6) . . . . ?
C62 C79 C95 C60 0.3(8) . . . . ?
N34 C60 C95 C79 1.8(8) . . . . ?
C27 C60 C95 C79 -179.1(5) . . . . ?
N21 C37 C96 C134 -175.4(5) . . . . ?
C83 C37 C96 C134 2.1(8) . . . . ?
N508 N507 C97 O508 1.3(9) . . . . ?
N508 N507 C97 C70 -179.8(5) . . . . ?
N37 C70 C97 O508 178.6(6) . . . . ?
C162 C70 C97 O508 -2.3(9) . . . . ?
N37 C70 C97 N507 -0.2(8) . . . . ?
C162 C70 C97 N507 179.0(6) . . . . ?
C43 O33 C98 C122 179.2(5) . . . . ?
C156 C99 C990 C139 -0.7(10) . . . . ?
C125 C99 C990 C139 177.5(5) . . . . ?
C69 C16 C102 C29 -1.9(9) . . . . ?
C51 C29 C102 C16 -0.7(8) . . . . ?
C31 C29 C102 C16 179.9(6) . . . . ?
C155 N514 C103 C154 -1.4(9) . . . . ?
C155 N514 C103 C117 179.3(5) . . . . ?
C56 C85 C104 C46 -1.3(10) . . . . ?
N10 C46 C104 C85 3.4(10) . . . . ?
N29 C46 C104 C85 -177.6(6) . . . . ?
N32 C65 C105 C127 4.1(10) . . . . ?
C61 C65 C105 C127 -175.5(5) . . . . ?
C159 C80 C106 C75 1.8(8) . . . . ?
C159 C80 C106 N500 -177.6(5) . . . . ?
N32 C75 C106 C80 171.9(5) . . . . ?
C114 C75 C106 C80 -6.9(8) . . . . ?
N32 C75 C106 N500 -8.8(8) . . . . ?
C114 C75 C106 N500 172.4(5) . . . . ?
O501 N500 C106 C80 169.0(5) . . . . ?
O500 N500 C106 C80 -8.9(7) . . . . ?
O501 N500 C106 C75 -10.4(8) . . . . ?
O500 N500 C106 C75 171.7(4) . . . . ?
C131 O513 C108 C154 -175.6(6) . . . . ?
C131 O513 C108 C119 5.4(10) . . . . ?
C41 C18 C109 C141 -0.4(9) . . . . ?
F1 C18 C109 C141 -179.6(5) . . . . ?
C41 C18 C109 N19 -179.4(5) . . . . ?
F1 C18 C109 N19 1.4(7) . . . . ?
C132 N19 C109 C18 171.5(5) . . . . ?
C132 N19 C109 C141 -7.4(10) . . . . ?
C199 O518 C110 C112 9.5(11) . . . . ?
C199 O518 C110 C153 -167.9(8) . . . . ?
C87 C74 C111 C133 179.1(6) . . . . ?
C87 C74 C111 C40 2.6(9) . . . . ?
N20 C40 C111 C133 0.7(9) . . . . ?
N24 C40 C111 C133 179.8(5) . . . . ?
N20 C40 C111 C74 177.3(5) . . . . ?
N24 C40 C111 C74 -3.6(9) . . . . ?
O518 C110 C112 C89 179.7(6) . . . . ?
C153 C110 C112 C89 -3.0(10) . . . . ?
N23 C89 C112 C110 5.0(10) . . . . ?
C71 C89 C112 C110 -174.7(6) . . . . ?
F2 C77 C113 N22 -1.9(8) . . . . ?
C78 C77 C113 N22 178.3(5) . . . . ?
F2 C77 C113 C116 -179.4(5) . . . . ?
C78 C77 C113 C116 0.8(9) . . . . ?
C166 N22 C113 C77 172.0(6) . . . . ?
C166 N22 C113 C116 -10.7(10) . . . . ?
N32 C75 C114 C101 -172.8(5) . . . . ?
C106 C75 C114 C101 6.0(8) . . . . ?
N32 C75 C114 C127 6.8(8) . . . . ?
C106 C75 C114 C127 -174.5(5) . . . . ?
C159 C101 C114 C75 0.2(9) . . . . ?
C159 C101 C114 C127 -179.3(6) . . . . ?
N516 C83 C115 C161 -178.6(6) . . . . ?
C37 C83 C115 C161 -0.6(8) . . . . ?
N516 C83 C115 C121 1.6(8) . . . . ?
C37 C83 C115 C121 179.6(5) . . . . ?
C77 C113 C116 C145 -0.8(9) . . . . ?
N22 C113 C116 C145 -178.1(6) . . . . ?
C136 N515 C117 C126 4.5(10) . . . . ?
C136 N515 C117 C103 -174.8(6) . . . . ?
N514 C103 C117 N515 -4.3(9) . . . . ?
C154 C103 C117 N515 176.3(6) . . . . ?
N514 C103 C117 C126 176.4(6) . . . . ?
C154 C103 C117 C126 -3.0(10) . . . . ?
O513 C108 C119 C155 178.6(7) . . . . ?
C154 C108 C119 C155 -0.4(9) . . . . ?
N505 C94 C120 C148 3.8(9) . . . . ?
C132 C94 C120 C148 -174.7(6) . . . . ?
C177 O515 C121 C137 1.8(9) . . . . ?
C177 O515 C121 C115 178.3(5) . . . . ?
C161 C115 C121 O515 -0.5(9) . . . . ?
C83 C115 C121 O515 179.3(5) . . . . ?
C161 C115 C121 C137 176.2(6) . . . . ?
C83 C115 C121 C137 -4.0(9) . . . . ?
O33 C98 C122 C169 71.7(7) . . . . ?
O33 C98 C122 C93 -53.4(8) . . . . ?
C130 C90 C123 C67 -1.0(9) . . . . ?
C148 C67 C123 C90 179.3(6) . . . . ?
C68 C67 C123 C90 -1.6(9) . . . . ?
N20 C82 C124 C133 -0.3(10) . . . . ?
C88 C82 C124 C133 177.9(6) . . . . ?
N507 N508 C125 O509 -2.9(9) . . . . ?
N507 N508 C125 C99 175.8(5) . . . . ?
C990 C99 C125 O509 3.9(9) . . . . ?
C156 C99 C125 O509 -178.1(6) . . . . ?
C990 C99 C125 N508 -174.8(6) . . . . ?
C156 C99 C125 N508 3.1(9) . . . . ?
N515 C117 C126 C186 -174.9(7) . . . . ?
C103 C117 C126 C186 4.4(10) . . . . ?
C65 C105 C127 O502 177.8(6) . . . . ?
C65 C105 C127 C114 -1.5(9) . . . . ?
C183 O502 C127 C105 11.0(11) . . . . ?
C183 O502 C127 C114 -169.7(6) . . . . ?
C75 C114 C127 C105 -3.5(9) . . . . ?
C101 C114 C127 C105 176.1(6) . . . . ?
C75 C114 C127 O502 177.1(6) . . . . ?
C101 C114 C127 O502 -3.3(8) . . . . ?
C89 N23 C128 C160 177.0(5) . . . . ?
C89 N23 C128 C153 -6.1(8) . . . . ?
C68 N25 C130 N40 178.9(5) . . . . ?
C68 N25 C130 C90 0.1(8) . . . . ?
C88 N40 C130 N25 179.4(6) . . . . ?
C88 N40 C130 C90 -1.8(9) . . . . ?
C123 C90 C130 N25 1.9(9) . . . . ?
C123 C90 C130 N40 -176.9(5) . . . . ?
C108 O513 C131 C195 -176.5(7) . . . . ?
C109 N19 C132 O503 3.4(10) . . . . ?
C109 N19 C132 C94 -174.9(5) . . . . ?
N505 C94 C132 O503 179.0(6) . . . . ?
C120 C94 C132 O503 -2.5(9) . . . . ?
N505 C94 C132 N19 -2.7(8) . . . . ?
C120 C94 C132 N19 175.8(5) . . . . ?
C501 O506 C133 C124 -0.9(10) . . . . ?
C501 O506 C133 C111 -179.2(6) . . . . ?
C82 C124 C133 O506 -178.6(6) . . . . ?
C82 C124 C133 C111 -0.4(10) . . . . ?
C74 C111 C133 O506 2.2(9) . . . . ?
C40 C111 C133 O506 178.6(6) . . . . ?
C74 C111 C133 C124 -176.2(6) . . . . ?
C40 C111 C133 C124 0.2(9) . . . . ?
C37 C96 C134 C161 -0.6(9) . . . . ?
C18 C41 C135 C144 0.1(9) . . . . ?
N504 C41 C135 C144 -177.0(5) . . . . ?
C117 N515 C136 O514 -10.4(11) . . . . ?
C117 N515 C136 C140 173.3(6) . . . . ?
O515 C121 C137 C140 179.4(5) . . . . ?
C115 C121 C137 C140 3.0(9) . . . . ?
C158 N510 C139 C990 177.4(5) . . . . ?
C158 N510 C139 C171 0.3(9) . . . . ?
C99 C990 C139 N510 -177.6(6) . . . . ?
C99 C990 C139 C171 -0.4(9) . . . . ?
C83 N516 C140 C137 -3.2(9) . . . . ?
C83 N516 C140 C136 175.1(5) . . . . ?
C121 C137 C140 N516 0.8(10) . . . . ?
C121 C137 C140 C136 -177.6(6) . . . . ?
O514 C136 C140 N516 164.4(6) . . . . ?
N515 C136 C140 N516 -19.3(9) . . . . ?
O514 C136 C140 C137 -17.2(9) . . . . ?
N515 C136 C140 C137 159.2(6) . . . . ?
C18 C109 C141 C144 -0.4(9) . . . . ?
N19 C109 C141 C144 178.5(6) . . . . ?
C41 C135 C144 C141 -0.9(10) . . . . ?
C109 C141 C144 C135 1.0(11) . . . . ?
C113 C116 C145 C62 -0.9(11) . . . . ?
C78 C62 C145 C116 2.6(10) . . . . ?
C79 C62 C145 C116 -177.9(7) . . . . ?
C148 O504 C146 C180 -179.2(6) . . . . ?
O29 C63 C147 C142 167.2(5) . . . . ?
O29 C63 C147 C138 45.9(7) . . . . ?
C146 O504 C148 C120 6.3(9) . . . . ?
C146 O504 C148 C67 -172.6(6) . . . . ?
C94 C120 C148 O504 177.7(5) . . . . ?
C94 C120 C148 C67 -3.5(9) . . . . ?
C123 C67 C148 O504 -1.2(9) . . . . ?
C68 C67 C148 O504 179.7(5) . . . . ?
C123 C67 C148 C120 179.9(6) . . . . ?
C68 C67 C148 C120 0.8(9) . . . . ?
C52 C73 C151 C162 -1.1(10) . . . . ?
C112 C110 C153 C165 177.7(8) . . . . ?
O518 C110 C153 C165 -4.8(11) . . . . ?
C112 C110 C153 C128 -2.8(10) . . . . ?
O518 C110 C153 C128 174.7(6) . . . . ?
N23 C128 C153 C165 -172.8(7) . . . . ?
C160 C128 C153 C165 4.3(10) . . . . ?
N23 C128 C153 C110 7.7(9) . . . . ?
C160 C128 C153 C110 -175.2(6) . . . . ?
N514 C103 C154 C108 3.7(10) . . . . ?
C117 C103 C154 C108 -176.9(6) . . . . ?
N514 C103 C154 C149 -179.6(6) . . . . ?
C117 C103 C154 C149 -0.3(10) . . . . ?
O513 C108 C154 C103 178.3(6) . . . . ?
C119 C108 C154 C103 -2.7(10) . . . . ?
O513 C108 C154 C149 1.6(10) . . . . ?
C119 C108 C154 C149 -179.4(6) . . . . ?
C186 C149 C154 C103 2.2(11) . . . . ?
C186 C149 C154 C108 178.8(7) . . . . ?
C103 N514 C155 C119 -2.1(9) . . . . ?
C103 N514 C155 C72 178.6(5) . . . . ?
C108 C119 C155 N514 3.0(10) . . . . ?
C108 C119 C155 C72 -177.7(5) . . . . ?
O512 C72 C155 N514 168.4(5) . . . . ?
N3 C72 C155 N514 -13.6(8) . . . . ?
O512 C72 C155 C119 -10.9(8) . . . . ?
N3 C72 C155 C119 167.1(6) . . . . ?
C163 O550 C156 C170 1.8(9) . . . . ?
C163 O550 C156 C99 -177.9(6) . . . . ?
C990 C99 C156 C170 0.8(9) . . . . ?
C125 C99 C156 C170 -177.1(5) . . . . ?
C990 C99 C156 O550 -179.5(6) . . . . ?
C125 C99 C156 O550 2.6(9) . . . . ?
C191 O511 C157 C164 19.8(11) . . . . ?
C191 O511 C157 C171 -160.3(7) . . . . ?
C139 N510 C158 C164 -2.9(10) . . . . ?
C139 N510 C158 C166 -177.1(5) . . . . ?
C106 C80 C159 C101 4.7(9) . . . . ?
C114 C101 C159 C80 -5.7(9) . . . . ?
O517 N517 C160 C192 -14.0(10) . . . . ?
O516 N517 C160 C192 173.7(9) . . . . ?
O517 N517 C160 C128 166.1(7) . . . . ?
O516 N517 C160 C128 -6.2(11) . . . . ?
N23 C128 C160 C192 172.7(7) . . . . ?
C153 C128 C160 C192 -4.4(9) . . . . ?
N23 C128 C160 N517 -7.5(9) . . . . ?
C153 C128 C160 N517 175.5(5) . . . . ?
C96 C134 C161 C115 -1.5(9) . . . . ?
C83 C115 C161 C134 2.0(9) . . . . ?
C121 C115 C161 C134 -178.2(5) . . . . ?
C73 C151 C162 C70 0.9(10) . . . . ?
N37 C70 C162 C151 -0.8(10) . . . . ?
C97 C70 C162 C151 -179.8(6) . . . . ?
C156 O550 C163 C174 178.8(6) . . . . ?
O511 C157 C164 C158 176.8(6) . . . . ?
C171 C157 C164 C158 -3.1(10) . . . . ?
N510 C158 C164 C157 4.3(11) . . . . ?
C166 C158 C164 C157 178.5(6) . . . . ?
C110 C153 C165 C190 178.7(9) . . . . ?
C128 C153 C165 C190 -0.8(14) . . . . ?
C113 N22 C166 O510 -3.1(10) . . . . ?
C113 N22 C166 C158 178.3(6) . . . . ?
N510 C158 C166 O510 179.2(5) . . . . ?
C164 C158 C166 O510 4.4(10) . . . . ?
N510 C158 C166 N22 -2.3(8) . . . . ?
C164 C158 C166 N22 -177.0(6) . . . . ?
O506 C501 C167 C150 178.4(8) . . . . ?
O506 C501 C167 C188 -59.0(9) . . . . ?
O22 C91 C168 C129 -59.8(8) . . . . ?
O22 C91 C168 C179 175.6(6) . . . . ?
O550 C156 C170 C171 -179.5(6) . . . . ?
C99 C156 C170 C171 0.1(9) . . . . ?
C156 C170 C171 C139 -1.2(10) . . . . ?
C156 C170 C171 C157 176.5(6) . . . . ?
N510 C139 C171 C170 178.5(6) . . . . ?
C990 C139 C171 C170 1.3(9) . . . . ?
N510 C139 C171 C157 0.6(9) . . . . ?
C990 C139 C171 C157 -176.6(5) . . . . ?
C164 C157 C171 C170 -176.9(7) . . . . ?
O511 C157 C171 C170 3.1(9) . . . . ?
C164 C157 C171 C139 1.0(10) . . . . ?
O511 C157 C171 C139 -179.0(6) . . . . ?
O550 C163 C174 C182 61.8(9) . . . . ?
O550 C163 C174 C175 -172.1(7) . . . . ?
C79 O700 C176 C196 174.7(7) . . . . ?
C121 O515 C177 C118 176.6(5) . . . . ?
C185 C118 C177 O515 -66.9(8) . . . . ?
C172 C118 C177 O515 170.8(5) . . . . ?
O504 C146 C180 C187 68.7(9) . . . . ?
O504 C146 C180 C227 -55.9(12) . . . . ?
C127 O502 C183 C201 178.8(7) . . . . ?
C154 C149 C186 C126 -0.9(12) . . . . ?
C117 C126 C186 C149 -2.4(12) . . . . ?
C153 C165 C190 C192 -2.8(16) . . . . ?
C157 O511 C191 C217 105.2(9) . . . . ?
N517 C160 C192 C190 -178.9(8) . . . . ?
C128 C160 C192 C190 0.9(12) . . . . ?
C165 C190 C192 C160 2.7(15) . . . . ?
O513 C131 C195 C184 175.4(9) . . . . ?
O513 C131 C195 C202 -57.9(12) . . . . ?
O700 C176 C196 C215 44(2) . . . . ?
O700 C176 C196 C194 177.9(9) . . . . ?
C110 O518 C199 C214 179.0(8) . . . . ?
O502 C183 C201 C208 -166.3(9) . . . . ?
O502 C183 C201 C209 69.3(11) . . . . ?
O518 C199 C214 C207 72.6(19) . . . . ?
O518 C199 C214 C240 -44.0(16) . . . . ?
O511 C191 C217 C197 60.8(12) . . . . ?
O511 C191 C217 C213 -52.5(17) . . . . ?
O18 C476 C485 O26 178.6(5) . . . . ?
O14 C476 C485 O26 60.1(6) . . . . ?
C17 C476 C485 O26 -59.5(7) . . . . ?
 
_refine_diff_density_max    1.230
_refine_diff_density_min   -0.770
_refine_diff_density_rms    0.107

_shelxl_version_number 2013-4




