 
data_q4a5q4
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C225 H241 N30 O34' 
_chemical_formula_weight          3909.46

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0192   0.0096
 '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'   0.0330   0.0189
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0517   0.0336
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    30.145(17)
_cell_length_b                    22.295(12)
_cell_length_c                    37.17(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90.030(12)
_cell_angle_gamma                 90
_cell_volume                      24981(24)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     4087 
_cell_measurement_theta_min       1.9 
_cell_measurement_theta_max       56.3 
 
_exptl_crystal_description        'needle' 
_exptl_crystal_colour             'yellow' 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.039          
_exptl_crystal_F_000              8292
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.100
_exptl_crystal_size_mid           0.050
_exptl_crystal_size_min           0.050
_exptl_absorpt_coefficient_mu     0.552
_shelx_estimated_absorpt_T_min    0.947
_shelx_estimated_absorpt_T_max    0.973
_exptl_absorpt_correction_type    'numerical' 
_exptl_absorpt_correction_T_min   0.640 
_exptl_absorpt_correction_T_max   1.000 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54187
_diffrn_radiation_type            CuK\a
_diffrn_source                    'rotating anode'                       
_diffrn_measurement_device_type    
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_method        'omega scan' 
_diffrn_detector_area_resol_mean  5.8140 
_diffrn_reflns_number             124653
_diffrn_reflns_av_unetI/netI      0.0809
_diffrn_reflns_av_R_equivalents   0.1924
_diffrn_reflns_limit_h_min        -25
_diffrn_reflns_limit_h_max        27
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -33
_diffrn_reflns_limit_l_max        32
_diffrn_reflns_theta_min          2.311
_diffrn_reflns_theta_max          44.490
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  0.434
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   0.434
_diffrn_reflns_point_group_measured_fraction_max   0.998
_diffrn_reflns_point_group_measured_fraction_full  0.434
_reflns_number_total              19631
_reflns_number_gt                 11323
_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        
;
CrystalClear-SM Expert 2.1 b25 (Rigaku, 2013)
;
_computing_cell_refinement        
;
CrystalClear-SM Expert 2.1 b25 (Rigaku, 2013)
;
_computing_data_reduction         
;
CrystalClear-SM Expert 2.1 b25 (Rigaku, 2013)
;
_computing_structure_solution     'SUPERFLIP (Palatinus and Chapuis, 2007)'  
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     'wingx (Farrugia, 2012)'
_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        0.00006(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          19631
_refine_ls_number_parameters      2321
_refine_ls_number_restraints      138
_refine_ls_R_factor_all           0.2267
_refine_ls_R_factor_gt            0.1815
_refine_ls_wR_factor_ref          0.4897
_refine_ls_wR_factor_gt           0.4595
_refine_ls_goodness_of_fit_ref    1.532
_refine_ls_restrained_S_all       1.532
_refine_ls_shift/su_max           0.257
_refine_ls_shift/su_mean          0.023
 
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 0.5797(4) 0.6516(4) 0.2666(5) 0.220(5) Uani 1 1 d . . . . .
C1 C 0.7419(6) 1.2766(7) 0.3644(8) 0.162(6) Uani 1 1 d . . . . .
O2 O 0.7367(6) 0.6259(7) 0.3192(4) 0.223(7) Uani 1 1 d . . . . .
N2 N 0.7269(5) 1.0338(5) 0.0816(6) 0.214(7) Uani 1 1 d . . . . .
H2 H 0.7038 1.0407 0.0946 0.257 Uiso 1 1 calc R U . . .
N3 N 0.7280(5) 0.7110(5) 0.1631(4) 0.184(5) Uani 1 1 d . . . . .
H3 H 0.7449 0.7110 0.1818 0.221 Uiso 1 1 calc R U . . .
N5 N 0.8367(4) 0.7663(4) 0.2419(5) 0.180(5) Uani 1 1 d . . . . .
H5 H 0.8106 0.7609 0.2331 0.216 Uiso 1 1 calc R U . . .
N7 N 0.6977(6) 0.8304(5) 0.2323(5) 0.205(6) Uani 1 1 d . . . . .
H7 H 0.7254 0.8311 0.2270 0.246 Uiso 1 1 calc R U . . .
N9 N 0.8162(7) 0.9070(7) 0.1770(5) 0.218(6) Uani 1 1 d . U . . .
H9 H 0.7962 0.9079 0.1934 0.262 Uiso 1 1 calc R U . . .
C11 C 0.6672(11) 1.1536(7) 0.2925(4) 0.228(12) Uani 1 1 d . . . . .
N12 N 0.7273(7) 0.9638(6) 0.4127(6) 0.211(9) Uani 1 1 d . . . . .
H12 H 0.7037 0.9646 0.3997 0.253 Uiso 1 1 calc R U . . .
N15 N 0.4235(5) 1.0448(4) 0.3750(3) 0.155(3) Uani 1 1 d D . . . .
H15 H 0.4345 1.0360 0.3543 0.186 Uiso 1 1 calc R U . . .
N18 N 0.4202(6) 0.9542(4) 0.1237(3) 0.170(5) Uani 1 1 d . . . . .
H18 H 0.4301 0.9611 0.1450 0.204 Uiso 1 1 calc R U . . .
C21 C 0.5841(5) 1.0049(8) 0.1231(5) 0.199(7) Uani 1 1 d . . . . .
H21A H 0.5598 0.9993 0.1394 0.299 Uiso 0.5 1 calc R U P . .
H21B H 0.5917 1.0467 0.1221 0.299 Uiso 0.5 1 calc R U P . .
H21C H 0.6092 0.9823 0.1312 0.299 Uiso 0.5 1 calc R U P . .
H21D H 0.6140 1.0196 0.1224 0.299 Uiso 0.5 1 calc R U P . .
H21E H 0.5821 0.9722 0.1397 0.299 Uiso 0.5 1 calc R U P . .
H21F H 0.5646 1.0366 0.1306 0.299 Uiso 0.5 1 calc R U P . .
N24 N 0.8124(6) 1.0984(6) 0.3257(6) 0.205(8) Uani 1 1 d . . . . .
H24 H 0.7923 1.1018 0.3094 0.246 Uiso 1 1 calc R U . . .
N26 N 0.6908(4) 1.1728(4) 0.2659(3) 0.158(4) Uani 1 1 d . . . . .
H26 H 0.7183 1.1757 0.2718 0.190 Uiso 1 1 calc R U . . .
N28 N 0.8350(4) 1.2352(5) 0.2611(6) 0.182(5) Uani 1 1 d . . . . .
H28 H 0.8078 1.2380 0.2677 0.218 Uiso 1 1 calc R U . . .
N30 N 0.7249(6) 1.2908(5) 0.3352(4) 0.191(6) Uani 1 1 d . . . . .
H30 H 0.7422 1.2928 0.3169 0.229 Uiso 1 1 calc R U . . .
C31 C 0.1563(7) 0.9223(12) 0.2008(6) 0.275(12) Uani 1 1 d . . . . .
H31A H 0.1787 0.9361 0.2171 0.412 Uiso 1 1 calc R U . . .
H31B H 0.1553 0.8792 0.2012 0.412 Uiso 1 1 calc R U . . .
H31C H 0.1280 0.9381 0.2078 0.412 Uiso 1 1 calc R U . . .
N1 N 0.7088(3) 1.3283(3) 0.2706(4) 0.166(4) Uani 1 1 d G . . . .
C2 C 0.7013(5) 1.3450(3) 0.2351(3) 0.192(8) Uani 1 1 d G . . . .
C3 C 0.6582(6) 1.3540(3) 0.2229(3) 0.166(5) Uani 1 1 d G . . . .
H3A H 0.6532 1.3653 0.1992 0.200 Uiso 1 1 calc R U . . .
C4 C 0.6227(4) 1.3462(3) 0.2462(3) 0.160(5) Uani 1 1 d G . . . .
C5 C 0.6302(3) 1.3294(2) 0.2817(3) 0.145(5) Uani 1 1 d G . . . .
C6 C 0.6733(3) 1.3205(2) 0.2939(3) 0.182(7) Uani 1 1 d G . . . .
C7 C 0.6808(5) 1.3037(3) 0.3294(3) 0.157(6) Uani 1 1 d G . . . .
C8 C 0.6452(6) 1.2959(3) 0.3527(3) 0.203(8) Uani 1 1 d G . . . .
H8 H 0.6502 1.2846 0.3765 0.243 Uiso 1 1 calc R U . . .
C9 C 0.6021(5) 1.3049(3) 0.3405(4) 0.249(11) Uani 1 1 d G . . . .
H9A H 0.5783 1.2996 0.3561 0.299 Uiso 1 1 calc R U . . .
C10 C 0.5946(4) 1.3216(3) 0.3050(4) 0.187(7) Uani 1 1 d G . . . .
H10 H 0.5658 1.3277 0.2969 0.224 Uiso 1 1 calc R U . . .
N11 N 0.8058(3) 1.2556(3) 0.3312(4) 0.165(4) Uani 1 1 d G . . . .
C12 C 0.7895(4) 1.2610(3) 0.3661(5) 0.215(11) Uani 1 1 d G . . . .
C13 C 0.8181(6) 1.2550(4) 0.3952(4) 0.204(7) Uani 1 1 d G . . . .
H13 H 0.8073 1.2586 0.4185 0.245 Uiso 1 1 calc R U . . .
C14 C 0.8629(5) 1.2437(4) 0.3895(3) 0.262(10) Uani 1 1 d DG U . . .
C15 C 0.8791(4) 1.2383(3) 0.3547(4) 0.239(11) Uani 1 1 d G . . . .
C16 C 0.8506(3) 1.2443(2) 0.3255(3) 0.205(9) Uani 1 1 d G . . . .
C17 C 0.8668(4) 1.2389(4) 0.2907(3) 0.183(7) Uani 1 1 d G . . . .
C18 C 0.9116(5) 1.2276(4) 0.2850(5) 0.279(13) Uani 1 1 d G . . . .
H18A H 0.9224 1.2240 0.2617 0.334 Uiso 1 1 calc R U . . .
C19 C 0.9402(4) 1.2216(4) 0.3141(6) 0.252(14) Uani 1 1 d G . . . .
H19 H 0.9701 1.2141 0.3103 0.302 Uiso 1 1 calc R U . . .
C20 C 0.9239(4) 1.2270(4) 0.3490(5) 0.257(13) Uani 1 1 d G . . . .
H20 H 0.9430 1.2230 0.3685 0.309 Uiso 1 1 calc R U . . .
N21 N 0.7628(4) 1.2071(3) 0.2262(3) 0.173(4) Uani 1 1 d G . . . .
C22 C 0.7987(3) 1.2208(4) 0.2043(4) 0.182(7) Uani 1 1 d G . . . .
C23 C 0.7924(4) 1.2297(4) 0.1676(3) 0.184(6) Uani 1 1 d G . . . .
H23 H 0.8164 1.2389 0.1529 0.221 Uiso 1 1 calc R U . . .
C24 C 0.7501(4) 1.2249(4) 0.1529(2) 0.191(7) Uani 1 1 d G . . . .
C25 C 0.7142(3) 1.2111(3) 0.1749(2) 0.163(6) Uani 1 1 d G . . . .
C26 C 0.7206(3) 1.2022(2) 0.2115(2) 0.145(5) Uani 1 1 d G . . . .
C27 C 0.6847(4) 1.1884(4) 0.2335(3) 0.172(6) Uani 1 1 d G . . . .
C28 C 0.6424(3) 1.1836(4) 0.2188(4) 0.42(3) Uani 1 1 d G . . . .
H28A H 0.6184 1.1744 0.2335 0.507 Uiso 1 1 calc R U . . .
C29 C 0.6361(3) 1.1925(4) 0.1822(4) 0.328(17) Uani 1 1 d G . . . .
H29 H 0.6078 1.1892 0.1723 0.394 Uiso 1 1 calc R U . . .
C30 C 0.6720(4) 1.2062(4) 0.1602(3) 0.211(7) Uani 1 1 d G . . . .
H30A H 0.6677 1.2122 0.1357 0.253 Uiso 1 1 calc R U . . .
N31 N 0.7343(5) 1.1252(3) 0.3278(3) 0.212(7) Uani 1 1 d G . . . .
C32 C 0.6892(5) 1.1382(3) 0.3268(3) 0.174(7) Uani 1 1 d G . . . .
C33 C 0.6653(4) 1.1432(3) 0.3586(4) 0.237(11) Uani 1 1 d G . . . .
H33 H 0.6351 1.1519 0.3578 0.285 Uiso 1 1 calc R U . . .
C34 C 0.6864(5) 1.1353(3) 0.3915(3) 0.172(6) Uani 1 1 d G . . . .
C35 C 0.7315(5) 1.1223(2) 0.3926(3) 0.204(9) Uani 1 1 d G . . . .
C36 C 0.7555(4) 1.1172(2) 0.3607(3) 0.204(10) Uani 1 1 d G . . . .
C37 C 0.8005(4) 1.1043(4) 0.3618(4) 0.232(14) Uani 1 1 d G . . . .
C38 C 0.8217(5) 1.0963(4) 0.3947(4) 0.35(2) Uani 1 1 d G . . . .
H38 H 0.8519 1.0877 0.3955 0.414 Uiso 1 1 calc R U . . .
C39 C 0.7977(6) 1.1014(4) 0.4265(4) 0.207(8) Uani 1 1 d G . . . .
H39 H 0.8119 1.0961 0.4486 0.248 Uiso 1 1 calc R U . . .
C40 C 0.7527(6) 1.1144(4) 0.4255(3) 0.223(9) Uani 1 1 d G . . . .
H40 H 0.7367 1.1177 0.4467 0.267 Uiso 1 1 calc R U . . .
C038 C 0.4277(4) 1.0008(6) 0.2503(4) 0.167(5) Uani 1 1 d . . . . .
H03A H 0.4404 0.9891 0.2277 0.251 Uiso 0.5 1 calc R U P . .
H03B H 0.4376 0.9739 0.2688 0.251 Uiso 0.5 1 calc R U P . .
H03C H 0.4370 1.0409 0.2561 0.251 Uiso 0.5 1 calc R U P . .
H03D H 0.4362 1.0135 0.2740 0.251 Uiso 0.5 1 calc R U P . .
H03E H 0.4391 1.0287 0.2329 0.251 Uiso 0.5 1 calc R U P . .
H03F H 0.4397 0.9617 0.2456 0.251 Uiso 0.5 1 calc R U P . .
C41 C 0.1661(7) 0.9410(11) 0.1671(7) 0.236(9) Uani 1 1 d . . . . .
H41 H 0.1585 0.9836 0.1691 0.284 Uiso 1 1 calc R U . . .
N41 N 0.8327(5) 1.0763(4) 0.2489(6) 0.206(7) Uani 1 1 d G . . . .
C42 C 0.8669(8) 1.0799(5) 0.2739(4) 0.214(10) Uani 1 1 d G . . . .
C43 C 0.9108(7) 1.0802(5) 0.2623(6) 0.217(9) Uani 1 1 d G . . . .
H43 H 0.9337 1.0827 0.2790 0.260 Uiso 1 1 calc R U . . .
C44 C 0.9204(4) 1.0769(5) 0.2258(7) 0.31(3) Uani 1 1 d G . . . .
C45 C 0.8862(7) 1.0733(6) 0.2008(5) 0.260(18) Uani 1 1 d G . . . .
C46 C 0.8423(6) 1.0730(5) 0.2124(6) 0.27(2) Uani 1 1 d G . . . .
C47 C 0.7959(6) 1.0649(7) 0.1922(7) 0.184(7) Uani 1 1 d . . . . .
C48 C 0.8836(8) 1.0760(8) 0.1637(6) 0.206(8) Uani 1 1 d . . . . .
H48 H 0.9099 1.0842 0.1515 0.247 Uiso 1 1 calc R U . . .
C51 C 0.3766(6) 1.0528(7) 0.3766(5) 0.164(7) Uani 1 1 d D . . . .
C056 C 0.5456(6) 0.9401(7) 0.0133(7) 0.224(11) Uani 1 1 d . . . . .
H056 H 0.5369 0.9253 -0.0090 0.268 Uiso 1 1 calc R U . . .
C49 C 0.8447(7) 1.0676(4) 0.1416(6) 0.176(7) Uani 1 1 d G . . . .
C50 C 0.8038(9) 1.0604(4) 0.1584(4) 0.192(9) Uani 1 1 d G . . . .
N51 N 0.7660(6) 1.0502(4) 0.1378(7) 0.218(8) Uani 1 1 d G . . . .
C52 C 0.7691(6) 1.0473(4) 0.1005(7) 0.197(8) Uani 1 1 d G . . . .
C53 C 0.8100(9) 1.0545(5) 0.0838(4) 0.217(9) Uani 1 1 d G . . . .
H53 H 0.8121 1.0525 0.0589 0.260 Uiso 1 1 calc R U . . .
C54 C 0.8478(6) 1.0647(4) 0.1044(6) 0.168(6) Uani 1 1 d G . . . .
C55 C 0.4296(8) 1.1137(7) 0.5056(4) 0.185(7) Uani 1 1 d . . . . .
H55A H 0.4074 1.0824 0.5034 0.222 Uiso 1 1 calc R U . . .
H55B H 0.4210 1.1463 0.4898 0.222 Uiso 1 1 calc R U . . .
N55 N 0.6385(6) 0.9983(4) 0.0657(3) 0.201(8) Uani 1 1 d G . . . .
C56 C 0.6743(4) 0.9977(5) 0.0421(4) 0.32(3) Uani 1 1 d G . . . .
C57 C 0.6685(5) 0.9785(6) 0.0069(4) 0.218(12) Uani 1 1 d G . . . .
H57 H 0.6924 0.9782 -0.0089 0.261 Uiso 1 1 calc R U . . .
C58 C 0.6269(6) 0.9599(5) -0.0048(3) 0.166(6) Uani 1 1 d G . . . .
C59 C 0.5911(4) 0.9604(5) 0.0187(4) 0.236(15) Uani 1 1 d G . . . .
C60 C 0.5969(5) 0.9796(5) 0.0540(3) 0.193(11) Uani 1 1 d G . . . .
C61 C 0.5704(6) 0.9830(5) 0.0849(5) 0.146(4) Uani 1 1 d . . . . .
C62 C 0.5268(5) 0.9651(4) 0.0750(6) 0.162(6) Uani 1 1 d G . . . .
C63 C 0.5153(7) 0.9429(5) 0.0413(5) 0.191(8) Uani 1 1 d G . . . .
C64 C 0.4721(8) 0.9240(4) 0.0346(4) 0.141(4) Uani 1 1 d G . . . .
C65 C 0.4404(5) 0.9273(5) 0.0617(6) 0.185(6) Uani 1 1 d G . . . .
H65 H 0.4115 0.9146 0.0572 0.222 Uiso 1 1 calc R U . . .
C66 C 0.4519(6) 0.9495(5) 0.0954(5) 0.179(6) Uani 1 1 d G . . . .
N67 N 0.4950(7) 0.9684(4) 0.1020(4) 0.175(5) Uani 1 1 d G . . . .
C67 C 0.5844(6) 0.9936(8) 0.3755(6) 0.215(7) Uani 1 1 d . . . . .
H67A H 0.6148 0.9809 0.3747 0.322 Uiso 0.5 1 calc R U P . .
H67B H 0.5798 1.0253 0.3584 0.322 Uiso 0.5 1 calc R U P . .
H67C H 0.5655 0.9603 0.3697 0.322 Uiso 0.5 1 calc R U P . .
H67D H 0.5586 0.9968 0.3605 0.322 Uiso 0.5 1 calc R U P . .
H67E H 0.5936 0.9524 0.3767 0.322 Uiso 0.5 1 calc R U P . .
H67F H 0.6079 1.0173 0.3655 0.322 Uiso 0.5 1 calc R U P . .
C68 C 0.6223(8) 1.1716(8) 0.4280(6) 0.237(9) Uani 1 1 d . . . . .
H68A H 0.6000 1.1419 0.4220 0.284 Uiso 1 1 calc R U . . .
H68B H 0.6203 1.2040 0.4107 0.284 Uiso 1 1 calc R U . . .
N68 N 0.3745(3) 0.9751(4) 0.1835(5) 0.152(4) Uani 1 1 d G . . . .
C69 C 0.3498(5) 0.9587(4) 0.1534(4) 0.211(11) Uani 1 1 d G . . . .
C70 C 0.3039(5) 0.9556(4) 0.1556(5) 0.200(9) Uani 1 1 d G . . . .
H70 H 0.2874 0.9447 0.1354 0.240 Uiso 1 1 calc R U . . .
C71 C 0.2825(3) 0.9688(5) 0.1877(6) 0.183(8) Uani 1 1 d G . . . .
C72 C 0.3072(5) 0.9851(4) 0.2178(4) 0.147(5) Uani 1 1 d G . . . .
C73 C 0.3531(5) 0.9883(4) 0.2157(4) 0.145(4) Uani 1 1 d G . . . .
C74 C 0.3767(6) 0.9986(5) 0.2477(5) 0.153(5) Uani 1 1 d . . . . .
C75 C 0.2839(5) 1.0000(5) 0.2473(5) 0.150(5) Uani 1 1 d . . . . .
H75 H 0.2530 1.0009 0.2477 0.180 Uiso 1 1 calc R U . . .
C085 C 0.8405(8) 1.2278(6) 0.2234(5) 0.161(6) Uani 1 1 d . . . . .
C76 C 0.3113(5) 1.0147(5) 0.2789(3) 0.152(6) Uani 1 1 d G . . . .
C77 C 0.3573(5) 1.0127(4) 0.2819(4) 0.139(6) Uani 1 1 d G . . . .
N78 N 0.3774(3) 1.0258(4) 0.3146(5) 0.175(6) Uani 1 1 d G . . . .
C79 C 0.3517(6) 1.0409(4) 0.3443(4) 0.186(8) Uani 1 1 d DG . . . .
C80 C 0.3057(6) 1.0429(5) 0.3412(3) 0.193(8) Uani 1 1 d G . . . .
H80 H 0.2892 1.0519 0.3616 0.232 Uiso 1 1 calc R U . . .
C81 C 0.2841(5) 1.0325(5) 0.3105(7) 0.186(9) Uani 1 1 d G . . . .
N82 N 0.4948(6) 1.0306(5) 0.3934(4) 0.169(4) Uani 1 1 d G . . . .
C83 C 0.4523(5) 1.0495(6) 0.4024(4) 0.163(6) Uani 1 1 d G . . . .
C84 C 0.4436(5) 1.0714(6) 0.4366(5) 0.174(6) Uani 1 1 d G . . . .
H84 H 0.4157 1.0856 0.4429 0.209 Uiso 1 1 calc R U . . .
C85 C 0.4788(7) 1.0713(7) 0.4614(4) 0.212(13) Uani 1 1 d G . . . .
C86 C 0.5216(7) 1.0524(6) 0.4534(5) 0.185(10) Uani 1 1 d G . . . .
C87 C 0.5312(8) 1.0298(6) 0.4194(6) 0.189(8) Uani 1 1 d G . . . .
C88 C 0.5739(6) 1.0154(7) 0.4119(7) 0.169(6) Uani 1 1 d . . . . .
C89 C 0.5524(6) 1.0547(6) 0.4856(5) 0.180(7) Uani 1 1 d . . . . .
H89 H 0.5444 1.0676 0.5085 0.217 Uiso 1 1 calc R U . . .
C90 C 0.5957(4) 1.0338(5) 0.4755(6) 0.186(8) Uani 1 1 d G . . . .
C91 C 0.6055(6) 1.0147(5) 0.4408(5) 0.180(7) Uani 1 1 d G . . . .
N92 N 0.6485(7) 0.9976(4) 0.4321(3) 0.186(5) Uani 1 1 d G . . . .
C93 C 0.6817(5) 0.9996(4) 0.4581(5) 0.214(11) Uani 1 1 d G . . . .
C94 C 0.6718(5) 1.0187(6) 0.4927(4) 0.172(7) Uani 1 1 d G . . . .
H94 H 0.6940 1.0196 0.5101 0.206 Uiso 1 1 calc R U . . .
C95 C 0.6275(9) 1.0369(7) 0.5019(5) 0.172(7) Uani 1 1 d G . . . .
C096 C 0.3740(6) 0.9485(8) 0.1196(7) 0.165(7) Uani 1 1 d . . . . .
O100 O 0.9004(8) 0.7670(7) 0.0866(8) 0.370(12) Uani 1 1 d . U . . .
O101 O 0.8755(5) 0.7727(6) 0.2922(5) 0.240(7) Uani 1 1 d . . . . .
O102 O 0.7461(5) 0.7734(5) 0.3862(3) 0.216(4) Uani 1 1 d . . . . .
O103 O 0.6261(5) 0.8493(7) 0.2093(4) 0.261(8) Uani 1 1 d . . . . .
N96 N 0.7678(7) 0.9478(5) 0.3618(6) 0.181(5) Uani 1 1 d G . . . .
C97 C 0.7671(5) 0.9507(7) 0.3991(6) 0.162(6) Uani 1 1 d G . . . .
C98 C 0.8063(7) 0.9453(8) 0.4185(5) 0.260(17) Uani 1 1 d G . . . .
H98 H 0.8063 0.9477 0.4435 0.312 Uiso 1 1 calc R U . . .
C99 C 0.8426(8) 0.9367(8) 0.4010(6) 0.211(11) Uani 1 1 d G . . . .
C100 C 0.8444(6) 0.9352(8) 0.3637(6) 0.243(17) Uani 1 1 d G . . . .
C101 C 0.8057(9) 0.9409(7) 0.3436(5) 0.187(10) Uani 1 1 d G . . . .
C102 C 0.7987(8) 0.9394(8) 0.3058(8) 0.213(10) Uani 1 1 d . . . . .
C103 C 0.8840(7) 0.9281(7) 0.3403(6) 0.201(7) Uani 1 1 d . . . . .
H103 H 0.9118 0.9226 0.3507 0.241 Uiso 1 1 calc R U . . .
O104 O 0.6722(6) 0.8552(6) 0.0730(4) 0.226(6) Uani 1 1 d . . . . .
O105 O 0.9600(9) 0.9174(7) 0.2951(5) 0.288(8) Uani 1 1 d . . . . .
O106 O 0.8878(5) 0.9329(5) 0.4127(5) 0.225(5) Uani 1 1 d . . . . .
O107 O 0.7517(4) 0.9769(5) 0.4738(4) 0.217(5) Uani 1 1 d . . . . .
O108 O 0.6161(4) 1.0608(4) 0.5339(5) 0.217(6) Uani 1 1 d . . . . .
C104 C 0.8797(8) 0.9298(7) 0.3021(5) 0.214(9) Uani 1 1 d G . . . .
C105 C 0.8371(6) 0.9311(5) 0.2878(5) 0.28(2) Uani 1 1 d G . . . .
N106 N 0.8308(6) 0.9266(4) 0.2509(6) 0.229(9) Uani 1 1 d G . . . .
C107 C 0.8672(9) 0.9207(5) 0.2282(5) 0.213(10) Uani 1 1 d DG . . . .
C108 C 0.9098(7) 0.9194(6) 0.2424(8) 0.235(10) Uani 1 1 d G . . . .
H108 H 0.9334 0.9143 0.2266 0.282 Uiso 1 1 calc R U . . .
C109 C 0.9191(13) 0.9250(10) 0.2783(10) 0.237(10) Uani 1 1 d G . . . .
O109 O 0.4702(4) 1.0910(5) 0.4941(5) 0.198(5) Uani 1 1 d . . . . .
O110 O 0.3579(5) 1.0647(6) 0.4047(4) 0.203(5) Uani 1 1 d D . . . .
O111 O 0.2410(4) 1.0355(3) 0.3085(3) 0.159(3) Uani 1 1 d . . . . .
O112 O 0.2386(4) 0.9675(4) 0.1895(3) 0.163(3) Uani 1 1 d . . . . .
O113 O 0.3578(4) 0.9336(5) 0.0933(4) 0.191(5) Uani 1 1 d . . . . .
O114 O 0.4671(4) 0.9046(4) -0.0001(3) 0.181(3) Uani 1 1 d . . . . .
O115 O 0.6145(4) 0.9383(4) -0.0358(4) 0.204(5) Uani 1 1 d . . . . .
O116 O 0.7499(4) 1.0187(7) 0.0255(4) 0.229(5) Uani 1 1 d . . . . .
O117 O 0.8874(4) 1.0671(6) 0.0858(6) 0.251(6) Uani 1 1 d . . . . .
O118 O 0.9595(7) 1.0850(9) 0.2060(8) 0.324(11) Uani 1 1 d . . . . .
O119 O 0.6670(6) 1.1439(5) 0.4261(3) 0.218(5) Uani 1 1 d . . . . .
N110 N 0.7340(5) 0.8728(4) 0.1730(3) 0.198(6) Uani 1 1 d G . . . .
C111 C 0.6889(5) 0.8600(4) 0.1708(3) 0.214(9) Uani 1 1 d G . . . .
C112 C 0.6683(4) 0.8567(4) 0.1374(4) 0.168(6) Uani 1 1 d G . . . .
H112 H 0.6381 0.8481 0.1360 0.201 Uiso 1 1 calc R U . . .
C113 C 0.6927(4) 0.8663(4) 0.1062(3) 0.249(15) Uani 1 1 d G . . . .
C114 C 0.7377(4) 0.8791(3) 0.1084(3) 0.37(3) Uani 1 1 d G . . . .
C115 C 0.7583(4) 0.8824(2) 0.1418(3) 0.31(3) Uani 1 1 d G . . . .
C116 C 0.8034(4) 0.8953(4) 0.1440(5) 0.236(13) Uani 1 1 d G . . . .
C117 C 0.8278(4) 0.9048(4) 0.1128(6) 0.265(14) Uani 1 1 d G . . . .
C118 C 0.8071(5) 0.9015(4) 0.0794(5) 0.265(15) Uani 1 1 d G . . . .
H118 H 0.8234 0.9080 0.0585 0.318 Uiso 1 1 calc R U . . .
C119 C 0.7621(5) 0.8887(4) 0.0772(3) 0.306(19) Uani 1 1 d G . . . .
H119 H 0.7483 0.8865 0.0549 0.367 Uiso 1 1 calc R U . . .
O120 O 0.6240(5) 1.1519(7) 0.2921(4) 0.264(9) Uani 1 1 d . . . . .
C120 C 0.8160(8) 0.6259(7) 0.2929(6) 0.247(9) Uani 1 1 d . . . . .
H12A H 0.8432 0.6320 0.2799 0.371 Uiso 1 1 calc R U . . .
H12B H 0.8129 0.5842 0.2987 0.371 Uiso 1 1 calc R U . . .
H12C H 0.8166 0.6491 0.3147 0.371 Uiso 1 1 calc R U . . .
O121 O 0.7450(5) 1.2321(6) 0.1155(4) 0.220(4) Uani 1 1 d . . . . .
O122 O 0.8749(4) 1.2280(5) 0.2064(5) 0.239(7) Uani 1 1 d . . . . .
O123 O 0.8970(6) 1.2346(7) 0.4166(6) 0.299(8) Uani 1 1 d D U . . .
O124 O 0.7273(5) 1.2730(4) 0.3966(4) 0.204(5) Uani 1 1 d . . . . .
O125 O 0.5798(4) 1.3476(4) 0.2329(4) 0.193(4) Uani 1 1 d . . . . .
O126 O 0.7356(4) 1.3779(5) 0.1832(4) 0.194(4) Uani 1 1 d . . . . .
N120 N 0.7633(4) 0.7976(4) 0.2750(3) 0.161(4) Uani 1 1 d G . . . .
C121 C 0.7992(4) 0.7845(4) 0.2972(4) 0.215(10) Uani 1 1 d G . . . .
C122 C 0.7926(5) 0.7749(4) 0.3337(4) 0.241(11) Uani 1 1 d G . . . .
H122 H 0.8166 0.7662 0.3486 0.289 Uiso 1 1 calc R U . . .
C123 C 0.7501(5) 0.7784(4) 0.3481(3) 0.179(6) Uani 1 1 d G . . . .
C124 C 0.7142(4) 0.7914(3) 0.3260(3) 0.171(6) Uani 1 1 d G . . . .
C125 C 0.7208(4) 0.8010(3) 0.2894(3) 0.196(8) Uani 1 1 d G . . . .
C126 C 0.6849(5) 0.8140(4) 0.2673(4) 0.204(9) Uani 1 1 d G . . . .
C127 C 0.6425(4) 0.8175(5) 0.2817(5) 0.213(8) Uani 1 1 d G . . . .
H127 H 0.6184 0.8262 0.2668 0.256 Uiso 1 1 calc R U . . .
C128 C 0.6359(4) 0.8079(5) 0.3182(6) 0.235(9) Uani 1 1 d G . . . .
H128 H 0.6075 0.8102 0.3279 0.282 Uiso 1 1 calc R U . . .
C129 C 0.6718(5) 0.7948(4) 0.3404(4) 0.243(10) Uani 1 1 d G . . . .
H129 H 0.6674 0.7884 0.3648 0.292 Uiso 1 1 calc R U . . .
N130 N 0.8135(3) 0.7480(3) 0.1730(4) 0.184(6) Uani 1 1 d G . . . .
C131 C 0.7980(4) 0.7417(3) 0.1379(4) 0.228(15) Uani 1 1 d G . . . .
C132 C 0.8273(5) 0.7468(4) 0.1092(4) 0.208(8) Uani 1 1 d G . . . .
H132 H 0.8170 0.7426 0.0858 0.249 Uiso 1 1 calc R U . . .
C133 C 0.8720(5) 0.7580(4) 0.1155(3) 0.343(15) Uani 1 1 d G U . . .
C134 C 0.8874(4) 0.7643(3) 0.1506(4) 0.32(2) Uani 1 1 d G . . . .
C135 C 0.8582(3) 0.7592(2) 0.1793(3) 0.215(10) Uani 1 1 d G . . . .
C136 C 0.8736(5) 0.7655(4) 0.2143(3) 0.190(7) Uani 1 1 d G . . . .
C137 C 0.9183(5) 0.7767(4) 0.2207(4) 0.272(13) Uani 1 1 d G . . . .
H137 H 0.9286 0.7809 0.2441 0.326 Uiso 1 1 calc R U . . .
C138 C 0.9475(4) 0.7818(4) 0.1919(6) 0.301(17) Uani 1 1 d G . . . .
H138 H 0.9774 0.7893 0.1962 0.361 Uiso 1 1 calc R U . . .
C139 C 0.9321(4) 0.7755(4) 0.1569(5) 0.229(11) Uani 1 1 d G . . . .
H139 H 0.9517 0.7789 0.1377 0.275 Uiso 1 1 calc R U . . .
N140 N 0.7100(3) 0.6723(3) 0.2290(3) 0.170(5) Uani 1 1 d G . . . .
C141 C 0.7018(4) 0.6570(3) 0.2646(3) 0.159(5) Uani 1 1 d G . . . .
C142 C 0.6584(5) 0.6495(3) 0.2764(2) 0.166(5) Uani 1 1 d G . . . .
H142 H 0.6528 0.6393 0.3003 0.200 Uiso 1 1 calc R U . . .
C143 C 0.6233(4) 0.6574(3) 0.2526(2) 0.148(5) Uani 1 1 d G . . . .
C144 C 0.6315(3) 0.6727(2) 0.2170(2) 0.183(8) Uani 1 1 d G . . . .
C145 C 0.6749(3) 0.6801(2) 0.2052(2) 0.230(12) Uani 1 1 d G . . . .
C146 C 0.6832(4) 0.6954(3) 0.1696(3) 0.187(8) Uani 1 1 d G . . . .
C147 C 0.6481(6) 0.7033(3) 0.1458(2) 0.214(9) Uani 1 1 d G . . . .
H147 H 0.6537 0.7135 0.1219 0.256 Uiso 1 1 calc R U . . .
C148 C 0.6047(5) 0.6958(3) 0.1576(3) 0.182(6) Uani 1 1 d G . . . .
H148 H 0.5812 0.7011 0.1417 0.218 Uiso 1 1 calc R U . . .
C149 C 0.5964(3) 0.6805(3) 0.1932(3) 0.140(4) Uani 1 1 d G . . . .
H149 H 0.5674 0.6755 0.2011 0.167 Uiso 1 1 calc R U . . .
C130 C 0.6661(10) 0.8457(6) 0.2056(7) 0.218(9) Uani 1 1 d . . . . .
C151 C 0.938(2) 0.950(3) 0.5080(13) 0.64(5) Uani 1 1 d D . . . .
H15A H 0.9129 0.9728 0.5152 0.959 Uiso 1 1 calc R U . . .
H15B H 0.9649 0.9715 0.5140 0.959 Uiso 1 1 calc R U . . .
H15C H 0.9382 0.9119 0.5202 0.959 Uiso 1 1 calc R U . . .
C152 C 0.2175(5) 0.9456(6) 0.1575(5) 0.170(5) Uani 1 1 d . . . . .
H15D H 0.2292 0.9065 0.1509 0.204 Uiso 1 1 calc R U . . .
H15E H 0.2222 0.9730 0.1376 0.204 Uiso 1 1 calc R U . . .
C153 C 0.9640(15) 0.907(3) 0.4479(12) 0.58(4) Uani 1 1 d . . . . .
H15F H 0.9936 0.9097 0.4572 0.867 Uiso 1 1 calc R U . . .
H15G H 0.9635 0.9217 0.4236 0.867 Uiso 1 1 calc R U . . .
H15H H 0.9545 0.8659 0.4482 0.867 Uiso 1 1 calc R U . . .
C158 C 0.3896(10) 1.1545(6) 0.5633(5) 0.248(10) Uani 1 1 d . . . . .
H15I H 0.3986 1.1650 0.5873 0.372 Uiso 1 1 calc R U . . .
H15J H 0.3686 1.1222 0.5643 0.372 Uiso 1 1 calc R U . . .
H15K H 0.3761 1.1886 0.5520 0.372 Uiso 1 1 calc R U . . .
C160 C 0.7423(11) 1.3624(8) 0.2163(10) 0.237(12) Uani 1 1 d . . . . .
C165 C 0.4234(6) 0.8800(6) -0.0125(5) 0.169(5) Uani 1 1 d . . . . .
H16X H 0.4004 0.9100 -0.0094 0.203 Uiso 1 1 calc R U . . .
H16Y H 0.4156 0.8452 0.0019 0.203 Uiso 1 1 calc R U . . .
C166 C 0.4267(9) 0.8624(8) -0.0520(6) 0.210(7) Uani 1 1 d . . . . .
H166 H 0.4374 0.8965 -0.0661 0.252 Uiso 1 1 calc R U . . .
C169 C 0.7527(6) 0.9490(6) 0.2857(6) 0.231(9) Uani 1 1 d . . . . .
H16A H 0.7569 0.9448 0.2602 0.347 Uiso 0.5 1 calc R U P . .
H16B H 0.7416 0.9884 0.2909 0.347 Uiso 0.5 1 calc R U P . .
H16C H 0.7318 0.9196 0.2939 0.347 Uiso 0.5 1 calc R U P . .
H16D H 0.7300 0.9571 0.3031 0.347 Uiso 0.5 1 calc R U P . .
H16E H 0.7453 0.9134 0.2724 0.347 Uiso 0.5 1 calc R U P . .
H16F H 0.7551 0.9823 0.2694 0.347 Uiso 0.5 1 calc R U P . .
C170 C 0.9442(8) 1.0550(18) -0.0009(11) 0.40(2) Uani 1 1 d . . . . .
H17A H 0.9304 1.0174 -0.0067 0.606 Uiso 1 1 calc R U . . .
H17B H 0.9741 1.0552 -0.0098 0.606 Uiso 1 1 calc R U . . .
H17C H 0.9278 1.0871 -0.0120 0.606 Uiso 1 1 calc R U . . .
C171 C 0.9737(12) 1.107(2) 0.0529(17) 0.56(4) Uani 1 1 d . . . . .
H17D H 1.0034 1.0956 0.0467 0.838 Uiso 1 1 calc R U . . .
H17E H 0.9714 1.1114 0.0785 0.838 Uiso 1 1 calc R U . . .
H17F H 0.9667 1.1447 0.0416 0.838 Uiso 1 1 calc R U . . .
C172 C 0.4932(9) 1.4014(12) 0.1969(10) 0.376(18) Uani 1 1 d D . . . .
H17G H 0.4895 1.4015 0.2225 0.565 Uiso 1 1 calc R U . . .
H17H H 0.4647 1.3980 0.1855 0.565 Uiso 1 1 calc R U . . .
H17I H 0.5071 1.4382 0.1895 0.565 Uiso 1 1 calc R U . . .
C178 C 0.7171(17) 1.0137(10) 0.0493(6) 0.31(3) Uani 1 1 d . . . . .
C181 C 0.9986(12) 1.0957(18) 0.2283(11) 0.42(3) Uani 1 1 d D . . . .
H18B H 1.0098 1.0588 0.2387 0.504 Uiso 1 1 calc R U . . .
H18C H 0.9926 1.1243 0.2473 0.504 Uiso 1 1 calc R U . . .
C188 C 0.1653(8) 1.0553(13) 0.3312(7) 0.248(9) Uani 1 1 d . . . . .
H188 H 0.1576 1.0126 0.3302 0.298 Uiso 1 1 calc R U . . .
C194 C 0.7269(7) 0.9761(12) 0.4499(13) 0.27(2) Uani 1 1 d . . . . .
O200 O 0.7311(4) 0.7277(5) 0.1028(4) 0.222(5) Uani 1 1 d . . . . .
C200 C 0.2187(5) 1.0543(8) 0.3380(6) 0.189(6) Uani 1 1 d . . . . .
H20A H 0.2287 1.0943 0.3443 0.227 Uiso 1 1 calc R U . . .
H20B H 0.2254 1.0279 0.3580 0.227 Uiso 1 1 calc R U . . .
C206 C 0.3821(7) 0.8435(7) -0.0654(5) 0.209(7) Uani 1 1 d . . . . .
H20C H 0.3843 0.8318 -0.0902 0.313 Uiso 1 1 calc R U . . .
H20D H 0.3617 0.8764 -0.0632 0.313 Uiso 1 1 calc R U . . .
H20E H 0.3716 0.8102 -0.0514 0.313 Uiso 1 1 calc R U . . .
C209 C 0.7476(13) 0.7255(6) 0.1326(5) 0.269(17) Uani 1 1 d . . . . .
C210 C 0.8904(7) 0.9424(11) 0.4501(7) 0.245(9) Uani 1 1 d D . . . .
H21G H 0.8717 0.9129 0.4618 0.295 Uiso 1 1 calc R U . . .
H21H H 0.8778 0.9815 0.4552 0.295 Uiso 1 1 calc R U . . .
C212 C 0.6132(8) 1.1964(8) 0.4662(6) 0.210(7) Uani 1 1 d . . . . .
H212 H 0.6166 1.1644 0.4841 0.252 Uiso 1 1 calc R U . . .
C214 C 0.7409(7) 0.6382(7) 0.2883(9) 0.175(7) Uani 1 1 d . . . . .
C216 C 0.6470(7) 1.2451(8) 0.4727(5) 0.239(8) Uani 1 1 d . . . . .
H21I H 0.6447 1.2589 0.4971 0.358 Uiso 1 1 calc R U . . .
H21J H 0.6416 1.2779 0.4565 0.358 Uiso 1 1 calc R U . . .
H21K H 0.6762 1.2295 0.4686 0.358 Uiso 1 1 calc R U . . .
C217 C 0.6108(17) 0.8047(11) 0.0375(7) 0.34(2) Uani 1 1 d . . . . .
H217 H 0.6131 0.8359 0.0190 0.412 Uiso 1 1 calc R U . . .
C219 C 0.6277(10) 0.8358(9) 0.0743(5) 0.218(9) Uani 1 1 d . . . . .
H21L H 0.6089 0.8700 0.0795 0.262 Uiso 1 1 calc R U . . .
H21M H 0.6244 0.8074 0.0939 0.262 Uiso 1 1 calc R U . . .
C225 C 0.8175(8) 1.3770(9) 0.2085(8) 0.311(15) Uani 1 1 d . . . . .
H22A H 0.8453 1.3711 0.2206 0.467 Uiso 1 1 calc R U . . .
H22B H 0.8143 1.4185 0.2023 0.467 Uiso 1 1 calc R U . . .
H22C H 0.8168 1.3530 0.1870 0.467 Uiso 1 1 calc R U . . .
C227 C 0.6482(7) 0.9251(9) -0.0607(7) 0.234(9) Uani 1 1 d . . . . .
H22D H 0.6724 0.9042 -0.0488 0.281 Uiso 1 1 calc R U . . .
H22E H 0.6598 0.9620 -0.0710 0.281 Uiso 1 1 calc R U . . .
C234 C 0.6278(8) 0.8844(11) -0.0913(7) 0.240(9) Uani 1 1 d . . . . .
H234 H 0.6040 0.9069 -0.1033 0.288 Uiso 1 1 calc R U . . .
C236 C 0.4668(6) 1.1847(7) 0.5526(5) 0.234(8) Uani 1 1 d . . . . .
H23A H 0.4637 1.1949 0.5775 0.352 Uiso 1 1 calc R U . . .
H23B H 0.4626 1.2199 0.5381 0.352 Uiso 1 1 calc R U . . .
H23C H 0.4959 1.1686 0.5484 0.352 Uiso 1 1 calc R U . . .
C237 C 0.6522(8) 1.0740(8) 0.5590(6) 0.207(7) Uani 1 1 d . . . . .
H23D H 0.6754 1.0967 0.5471 0.249 Uiso 1 1 calc R U . . .
H23E H 0.6649 1.0372 0.5683 0.249 Uiso 1 1 calc R U . . .
C238 C 0.8536(16) 1.0878(8) 0.3161(9) 0.249(16) Uani 1 1 d . . . . .
C239 C 0.7656(16) 0.7526(18) 0.4526(6) 0.51(5) Uani 1 1 d D . . . .
H239 H 0.7498 0.7143 0.4544 0.614 Uiso 1 1 calc R U . . .
C241 C 0.7838(6) 0.7690(8) 0.4140(6) 0.235(9) Uani 1 1 d D . . . .
H24U H 0.7993 0.8071 0.4152 0.282 Uiso 1 1 calc R U . . .
H24V H 0.8048 0.7387 0.4064 0.282 Uiso 1 1 calc R U . . .
C242 C 0.6084(7) 0.8275(7) -0.0760(5) 0.253(10) Uani 1 1 d . . . . .
H24W H 0.5959 0.8039 -0.0951 0.379 Uiso 1 1 calc R U . . .
H24X H 0.5856 0.8374 -0.0590 0.379 Uiso 1 1 calc R U . . .
H24Y H 0.6313 0.8051 -0.0642 0.379 Uiso 1 1 calc R U . . .
C248 C 0.5658(9) 0.6370(9) 0.3037(7) 0.280(13) Uani 1 1 d D . . . .
H24M H 0.5737 0.6698 0.3195 0.335 Uiso 1 1 calc R U . . .
H24N H 0.5814 0.6014 0.3117 0.335 Uiso 1 1 calc R U . . .
C249 C 0.7523(5) 1.0599(6) 0.2152(5) 0.213(7) Uani 1 1 d . . . . .
H24A H 0.7587 1.0697 0.2398 0.320 Uiso 0.5 1 calc R U P . .
H24B H 0.7410 1.0197 0.2138 0.320 Uiso 0.5 1 calc R U P . .
H24C H 0.7305 1.0873 0.2060 0.320 Uiso 0.5 1 calc R U P . .
H24D H 0.7281 1.0481 0.2000 0.320 Uiso 0.5 1 calc R U P . .
H24E H 0.7458 1.0981 0.2259 0.320 Uiso 0.5 1 calc R U P . .
H24F H 0.7563 1.0305 0.2338 0.320 Uiso 0.5 1 calc R U P . .
C251 C 0.5216(6) 1.3495(14) 0.1861(8) 0.339(18) Uani 1 1 d D . . . .
H251 H 0.5108 1.3092 0.1920 0.407 Uiso 1 1 calc R U . . .
C252 C 0.5725(5) 1.3627(9) 0.1927(7) 0.236(9) Uani 1 1 d D . . . .
H25A H 0.5909 1.3375 0.1775 0.283 Uiso 1 1 calc R U . . .
H25B H 0.5794 1.4044 0.1879 0.283 Uiso 1 1 calc R U . . .
C254 C 0.4299(9) 1.1350(10) 0.5419(9) 0.254(10) Uani 1 1 d . . . . .
H254 H 0.4399 1.0997 0.5553 0.304 Uiso 1 1 calc R U . . .
C256 C 0.7845(7) 1.2353(10) 0.0932(5) 0.237(8) Uani 1 1 d D . . . .
H25C H 0.8006 1.1976 0.0935 0.284 Uiso 1 1 calc R U . . .
H25D H 0.8041 1.2672 0.1011 0.284 Uiso 1 1 calc R U . . .
C258 C 0.5169(7) 1.3704(11) 0.1472(8) 0.306(13) Uani 1 1 d D . . . .
H25E H 0.5300 1.3412 0.1315 0.459 Uiso 1 1 calc R U . . .
H25F H 0.5318 1.4082 0.1443 0.459 Uiso 1 1 calc R U . . .
H25G H 0.4861 1.3750 0.1415 0.459 Uiso 1 1 calc R U . . .
C262 C 0.4610(6) 0.8106(7) -0.0535(6) 0.246(9) Uani 1 1 d . . . . .
H26A H 0.4891 0.8246 -0.0447 0.369 Uiso 1 1 calc R U . . .
H26B H 0.4642 0.7972 -0.0779 0.369 Uiso 1 1 calc R U . . .
H26C H 0.4510 0.7779 -0.0388 0.369 Uiso 1 1 calc R U . . .
C269 C 0.7655(12) 1.2484(12) 0.0555(6) 0.49(4) Uani 1 1 d D . . . .
H269 H 0.7464 1.2839 0.0551 0.586 Uiso 1 1 calc R U . . .
C270 C 0.6442(8) 0.7561(10) 0.0263(6) 0.272(10) Uani 1 1 d . . . . .
H27A H 0.6387 0.7443 0.0019 0.408 Uiso 1 1 calc R U . . .
H27B H 0.6411 0.7219 0.0418 0.408 Uiso 1 1 calc R U . . .
H27C H 0.6738 0.7717 0.0283 0.408 Uiso 1 1 calc R U . . .
C271 C 0.6331(8) 1.1087(12) 0.5878(6) 0.234(8) Uani 1 1 d . . . . .
H271 H 0.6093 1.0839 0.5978 0.280 Uiso 1 1 calc R U . . .
C272 C 0.5640(9) 1.2186(10) 0.4651(7) 0.288(11) Uani 1 1 d . . . . .
H27D H 0.5447 1.1854 0.4600 0.432 Uiso 1 1 calc R U . . .
H27E H 0.5607 1.2485 0.4468 0.432 Uiso 1 1 calc R U . . .
H27F H 0.5562 1.2355 0.4880 0.432 Uiso 1 1 calc R U . . .
C273 C 0.8933(7) 1.0675(14) 0.0464(6) 0.305(14) Uani 1 1 d . U . . .
H27G H 0.8815 1.1040 0.0360 0.366 Uiso 1 1 calc R U . . .
H27H H 0.8787 1.0333 0.0354 0.366 Uiso 1 1 calc R U . . .
C282 C 0.8613(10) 0.9185(9) 0.1878(6) 0.222(8) Uani 1 1 d D U . . .
C286 C 0.5139(9) 0.6256(12) 0.3057(7) 0.321(18) Uani 1 1 d D . . . .
H286 H 0.5006 0.5946 0.2904 0.385 Uiso 1 1 calc R U . . .
C320 C 0.9445(11) 1.064(2) 0.0413(10) 0.371(16) Uani 1 1 d . U . . .
H320 H 0.9542 1.0258 0.0519 0.445 Uiso 1 1 calc R U . . .
C501 C 0.8868(16) 0.7639(19) 0.0482(12) 0.427(15) Uani 1 1 d D U . . .
H50X H 0.8588 0.7853 0.0465 0.512 Uiso 1 1 calc R U . . .
H50Y H 0.8801 0.7221 0.0434 0.512 Uiso 1 1 calc R U . . .
C641 C 0.9544(14) 0.748(2) 0.0234(16) 0.55(3) Uani 1 1 d D U . . .
H64A H 0.9503 0.7092 0.0124 0.825 Uiso 1 1 calc R U . . .
H64B H 0.9585 0.7428 0.0488 0.825 Uiso 1 1 calc R U . . .
H64C H 0.9801 0.7668 0.0132 0.825 Uiso 1 1 calc R U . . .
C504 C 0.1543(8) 1.0751(17) 0.2978(10) 0.38(2) Uani 1 1 d . . . . .
H50A H 0.1714 1.0538 0.2802 0.564 Uiso 1 1 calc R U . . .
H50B H 0.1606 1.1172 0.2961 0.564 Uiso 1 1 calc R U . . .
H50C H 0.1233 1.0683 0.2936 0.564 Uiso 1 1 calc R U . . .
C505 C 0.1402(6) 1.0775(10) 0.3647(7) 0.259(9) Uani 1 1 d . . . . .
H50D H 0.1522 1.0585 0.3857 0.389 Uiso 1 1 calc R U . . .
H50E H 0.1093 1.0676 0.3625 0.389 Uiso 1 1 calc R U . . .
H50F H 0.1435 1.1201 0.3668 0.389 Uiso 1 1 calc R U . . .
C506 C 0.1394(5) 0.9240(9) 0.1332(6) 0.237(8) Uani 1 1 d . . . . .
H50G H 0.1526 0.9425 0.1125 0.356 Uiso 1 1 calc R U . . .
H50H H 0.1093 0.9376 0.1357 0.356 Uiso 1 1 calc R U . . .
H50I H 0.1396 0.8812 0.1302 0.356 Uiso 1 1 calc R U . . .
C508 C 0.6639(11) 0.8696(9) -0.1193(6) 0.312(13) Uani 1 1 d . . . . .
H50J H 0.6513 0.8457 -0.1382 0.468 Uiso 1 1 calc R U . . .
H50K H 0.6874 0.8476 -0.1078 0.468 Uiso 1 1 calc R U . . .
H50L H 0.6754 0.9061 -0.1292 0.468 Uiso 1 1 calc R U . . .
C510 C 0.5636(10) 0.7812(12) 0.0347(9) 0.312(18) Uani 1 1 d . . . . .
H51A H 0.5431 0.8134 0.0389 0.468 Uiso 1 1 calc R U . . .
H51B H 0.5591 0.7504 0.0525 0.468 Uiso 1 1 calc R U . . .
H51C H 0.5588 0.7648 0.0112 0.468 Uiso 1 1 calc R U . . .
C511 C 0.8054(11) 0.7601(14) 0.4776(9) 0.380(18) Uani 1 1 d . . . . .
H51D H 0.8232 0.7245 0.4769 0.570 Uiso 1 1 calc R U . . .
H51E H 0.7951 0.7667 0.5018 0.570 Uiso 1 1 calc R U . . .
H51F H 0.8227 0.7939 0.4700 0.570 Uiso 1 1 calc R U . . .
C512 C 0.6097(6) 1.1703(8) 0.5754(5) 0.236(8) Uani 1 1 d . . . . .
H51G H 0.5857 1.1615 0.5593 0.354 Uiso 1 1 calc R U . . .
H51H H 0.6311 1.1952 0.5634 0.354 Uiso 1 1 calc R U . . .
H51I H 0.5985 1.1910 0.5962 0.354 Uiso 1 1 calc R U . . .
C513 C 0.6670(9) 1.1169(9) 0.6187(4) 0.289(12) Uani 1 1 d . . . . .
H51J H 0.6533 1.1381 0.6382 0.434 Uiso 1 1 calc R U . . .
H51K H 0.6920 1.1394 0.6101 0.434 Uiso 1 1 calc R U . . .
H51L H 0.6768 1.0783 0.6269 0.434 Uiso 1 1 calc R U . . .
C516 C 0.5091(10) 0.6214(19) 0.3443(12) 0.43(2) Uani 1 1 d . . . . .
H51M H 0.5203 0.5834 0.3524 0.645 Uiso 1 1 calc R U . . .
H51N H 0.4783 0.6248 0.3506 0.645 Uiso 1 1 calc R U . . .
H51O H 0.5255 0.6531 0.3556 0.645 Uiso 1 1 calc R U . . .
O600 O 0.7790(5) 0.6448(4) 0.2710(3) 0.189(4) Uani 1 1 d . . . . .
O601 O 0.8925(5) 0.9179(6) 0.1658(5) 0.245(6) Uani 1 1 d D U . . .
O603 O 0.8902(7) 1.0824(5) 0.3335(5) 0.236(6) Uani 1 1 d . . . . .
C604 C 0.8766(9) 1.2338(13) 0.4526(7) 0.330(11) Uani 1 1 d D U . . .
H60A H 0.8495 1.2104 0.4523 0.396 Uiso 1 1 calc R U . . .
H60B H 0.8696 1.2742 0.4604 0.396 Uiso 1 1 calc R U . . .
O605 O 0.7808(5) 1.3589(4) 0.2325(4) 0.190(5) Uani 1 1 d . . . . .
C850 C 1.0244(9) 0.8839(13) 0.2891(13) 0.58(6) Uani 1 1 d D . . . .
H850 H 1.0254 0.9072 0.3115 0.691 Uiso 1 1 calc R U . . .
C851 C 1.0182(13) 1.186(2) 0.1924(12) 0.58(4) Uani 1 1 d D . . . .
H85A H 0.9987 1.1873 0.1720 0.875 Uiso 1 1 calc R U . . .
H85B H 1.0445 1.2084 0.1874 0.875 Uiso 1 1 calc R U . . .
H85C H 1.0034 1.2023 0.2130 0.875 Uiso 1 1 calc R U . . .
C900 C 0.7399(11) 0.804(3) 0.4589(12) 0.52(4) Uani 1 1 d . . . . .
H90A H 0.7234 0.7991 0.4808 0.782 Uiso 1 1 calc R U . . .
H90B H 0.7197 0.8099 0.4392 0.782 Uiso 1 1 calc R U . . .
H90C H 0.7590 0.8384 0.4610 0.782 Uiso 1 1 calc R U . . .
C901 C 1.0203(12) 0.822(2) 0.3067(11) 0.59(6) Uani 1 1 d D . . . .
H90D H 1.0488 0.8102 0.3157 0.878 Uiso 1 1 calc R U . . .
H90E H 1.0101 0.7939 0.2892 0.878 Uiso 1 1 calc R U . . .
H90F H 0.9996 0.8245 0.3262 0.878 Uiso 1 1 calc R U . . .
C904 C 0.7415(11) 1.1930(13) 0.0447(8) 0.47(3) Uani 1 1 d D . . . .
H90G H 0.7163 1.1873 0.0601 0.699 Uiso 1 1 calc R U . . .
H90H H 0.7610 1.1591 0.0468 0.699 Uiso 1 1 calc R U . . .
H90I H 0.7317 1.1967 0.0203 0.699 Uiso 1 1 calc R U . . .
C950 C 0.9368(11) 0.940(2) 0.4681(13) 0.56(5) Uani 1 1 d D . . . .
H950 H 0.9474 0.9794 0.4606 0.668 Uiso 1 1 calc R U . . .
C980 C 0.9105(11) 1.2056(13) 0.4775(9) 0.382(13) Uani 1 1 d D U . . .
H980 H 0.8978 1.2065 0.5018 0.458 Uiso 1 1 calc R U . . .
C500 C 1.0305(15) 1.121(3) 0.2000(12) 1.01(14) Uani 1 1 d D . . . .
H500 H 1.0328 1.0968 0.1782 1.217 Uiso 1 1 calc R U . . .
C720 C 0.5023(12) 0.6912(14) 0.299(2) 0.70(7) Uani 1 1 d D . . . .
H72A H 0.4707 0.6957 0.2982 1.046 Uiso 1 1 calc R U . . .
H72B H 0.5147 0.7036 0.2763 1.046 Uiso 1 1 calc R U . . .
H72C H 0.5143 0.7154 0.3179 1.046 Uiso 1 1 calc R U . . .
C963 C 1.0651(16) 1.117(3) 0.2211(17) 0.60(4) Uani 1 1 d . . . . .
H96A H 1.0716 1.0757 0.2254 0.894 Uiso 1 1 calc R U . . .
H96B H 1.0588 1.1367 0.2436 0.894 Uiso 1 1 calc R U . . .
H96C H 1.0901 1.1361 0.2099 0.894 Uiso 1 1 calc R U . . .
C962 C 1.0729(9) 0.885(2) 0.2818(10) 0.48(3) Uani 1 1 d D . . . .
H96D H 1.0874 0.8546 0.2957 0.718 Uiso 1 1 calc R U . . .
H96E H 1.0847 0.9237 0.2882 0.718 Uiso 1 1 calc R U . . .
H96F H 1.0780 0.8780 0.2566 0.718 Uiso 1 1 calc R U . . .
C961 C 0.9975(15) 0.9282(17) 0.2677(10) 0.45(3) Uani 1 1 d D . . . .
H96G H 0.9906 0.9151 0.2435 0.542 Uiso 1 1 calc R U . . .
H96H H 1.0092 0.9687 0.2679 0.542 Uiso 1 1 calc R U . . .
C1A C 0.8376(9) 0.7746(7) 0.2805(7) 0.184(7) Uani 1 1 d . . . . .
C941 C 0.9515(11) 1.2428(19) 0.4785(11) 0.49(2) Uani 1 1 d D U . . .
H94A H 0.9731 1.2241 0.4939 0.735 Uiso 1 1 calc R U . . .
H94B H 0.9445 1.2820 0.4876 0.735 Uiso 1 1 calc R U . . .
H94C H 0.9634 1.2463 0.4546 0.735 Uiso 1 1 calc R U . . .
C940 C 0.9147(17) 0.786(2) 0.0167(12) 0.482(18) Uani 1 1 d D U . . .
H940 H 0.9013 0.7832 -0.0073 0.579 Uiso 1 1 calc R U . . .
C642 C 0.9290(17) 0.847(2) 0.0296(14) 0.55(3) Uani 1 1 d D U . . .
H64D H 0.9044 0.8740 0.0281 0.830 Uiso 1 1 calc R U . . .
H64E H 0.9529 0.8611 0.0149 0.830 Uiso 1 1 calc R U . . .
H64F H 0.9387 0.8441 0.0542 0.830 Uiso 1 1 calc R U . . .
C643 C 0.9241(11) 1.1402(14) 0.4700(10) 0.421(17) Uani 1 1 d D U . . .
H64X H 0.8981 1.1167 0.4650 0.632 Uiso 1 1 calc R U . . .
H64Y H 0.9390 1.1241 0.4907 0.632 Uiso 1 1 calc R U . . .
H64Z H 0.9437 1.1390 0.4497 0.632 Uiso 1 1 calc R U . . .
C433 C 0.7998(13) 1.2493(17) 0.0261(8) 0.46(3) Uani 1 1 d D . . . .
H43A H 0.8184 1.2841 0.0289 0.686 Uiso 1 1 calc R U . . .
H43B H 0.7853 1.2508 0.0031 0.686 Uiso 1 1 calc R U . . .
H43C H 0.8177 1.2138 0.0276 0.686 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 C143 1.419(14) . ?
O1 C248 1.47(2) . ?
C1 N30 1.24(2) . ?
C1 O124 1.28(2) . ?
C1 C12 1.479(19) . ?
O2 C214 1.19(3) . ?
N2 C178 1.32(2) . ?
N2 C52 1.48(2) . ?
N3 C209 1.319(18) . ?
N3 C146 1.415(17) . ?
N5 C1A 1.44(2) . ?
N5 C136 1.512(18) . ?
N7 C126 1.404(19) . ?
N7 C130 1.42(3) . ?
N9 C116 1.313(19) . ?
N9 C282 1.44(3) . ?
C11 N26 1.29(2) . ?
C11 O120 1.30(3) . ?
C11 C32 1.48(2) . ?
N12 C194 1.41(4) . ?
N12 C97 1.33(2) . ?
N15 C83 1.341(15) . ?
N15 C51 1.426(14) . ?
N18 C096 1.405(19) . ?
N18 C66 1.425(15) . ?
C21 C61 1.56(2) . ?
N24 C238 1.31(4) . ?
N24 C37 1.40(2) . ?
N26 C27 1.268(15) . ?
N28 C085 1.419(18) . ?
N28 C17 1.461(19) . ?
N30 C7 1.376(18) . ?
C31 C41 1.35(2) . ?
N1 C2 1.3900 . ?
N1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C160 1.47(3) . ?
C3 C4 1.3900 . ?
C4 O125 1.383(15) . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
N11 C12 1.3900 . ?
N11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 O123 1.454(15) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
N21 C22 1.3900 . ?
N21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 C085 1.46(2) . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 O121 1.407(15) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
N31 C32 1.3900 . ?
N31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 O119 1.427(16) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C038 C74 1.542(18) . ?
C41 C506 1.54(2) . ?
C41 C152 1.60(2) . ?
N41 C42 1.3900 . ?
N41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 C238 1.63(4) . ?
C43 C44 1.3900 . ?
C44 O118 1.40(2) . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 C48 1.39(2) . ?
C46 C47 1.60(2) . ?
C47 C50 1.28(2) . ?
C47 C249 1.57(2) . ?
C48 C49 1.44(2) . ?
C51 O110 1.219(14) . ?
C51 C79 1.441(14) . ?
C056 C63 1.39(2) . ?
C056 C59 1.46(2) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 N51 1.3900 . ?
N51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 O117 1.382(17) . ?
C55 O109 1.39(2) . ?
C55 C254 1.43(3) . ?
N55 C56 1.3900 . ?
N55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C56 C178 1.37(5) . ?
C57 C58 1.3900 . ?
C58 O115 1.302(15) . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.401(19) . ?
C61 C62 1.422(19) . ?
C62 C63 1.3900 . ?
C62 N67 1.3900 . ?
C63 C64 1.3900 . ?
C64 O114 1.368(15) . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 N67 1.3900 . ?
C67 C88 1.47(2) . ?
C68 O119 1.48(2) . ?
C68 C212 1.55(2) . ?
N68 C69 1.3900 . ?
N68 C73 1.3900 . ?
C69 C70 1.3900 . ?
C69 C096 1.47(2) . ?
C70 C71 1.3900 . ?
C71 O112 1.326(12) . ?
C71 C72 1.3900 . ?
C72 C75 1.343(16) . ?
C72 C73 1.3900 . ?
C73 C74 1.405(17) . ?
C74 C77 1.436(17) . ?
C75 C76 1.473(16) . ?
C085 O122 1.216(19) . ?
C76 C77 1.3900 . ?
C76 C81 1.49(2) . ?
C77 N78 1.3900 . ?
N78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C80 C81 1.335(19) . ?
C81 O111 1.306(14) . ?
N82 C83 1.3900 . ?
N82 C87 1.46(2) . ?
C83 C84 1.3900 . ?
C84 C85 1.40(2) . ?
C85 O109 1.320(19) . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
C86 C89 1.516(19) . ?
C87 C88 1.35(2) . ?
C88 C91 1.43(2) . ?
C89 C90 1.44(2) . ?
C90 C91 1.3900 . ?
C90 C95 1.37(2) . ?
C91 N92 1.3900 . ?
N92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C93 C194 1.49(3) . ?
C94 C95 1.44(2) . ?
C95 O108 1.35(2) . ?
C096 O113 1.14(2) . ?
O100 C133 1.39(2) . ?
O100 C501 1.49(5) . ?
O101 C1A 1.22(2) . ?
O102 C123 1.425(14) . ?
O102 C241 1.539(18) . ?
O103 C130 1.21(3) . ?
N96 C97 1.3900 . ?
N96 C101 1.34(2) . ?
C97 C98 1.3900 . ?
C98 C99 1.29(3) . ?
C99 O106 1.43(2) . ?
C99 C100 1.3900 . ?
C100 C101 1.3900 . ?
C100 C103 1.48(2) . ?
C101 C102 1.42(3) . ?
C102 C105 1.35(2) . ?
C102 C169 1.59(3) . ?
C103 C104 1.43(2) . ?
O104 C219 1.41(2) . ?
O104 C113 1.403(18) . ?
O105 C109 1.39(3) . ?
O105 C961 1.54(3) . ?
O106 C210 1.41(2) . ?
O107 C194 1.16(3) . ?
O108 C237 1.46(2) . ?
C104 C105 1.3900 . ?
C104 C109 1.48(3) . ?
C105 N106 1.3900 . ?
N106 C107 1.3900 . ?
C107 C108 1.3900 . ?
C107 C282 1.513(18) . ?
C108 C109 1.37(3) . ?
O111 C200 1.350(19) . ?
O112 C152 1.436(17) . ?
O114 C165 1.501(17) . ?
O115 C227 1.41(2) . ?
O116 C178 1.33(4) . ?
O117 C273 1.47(2) . ?
O118 C181 1.46(3) . ?
N110 C111 1.3900 . ?
N110 C115 1.3900 . ?
C111 C112 1.3900 . ?
C111 C130 1.50(2) . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C114 C115 1.3900 . ?
C114 C119 1.3900 . ?
C115 C116 1.3900 . ?
C116 C117 1.3900 . ?
C117 C118 1.3900 . ?
C118 C119 1.3900 . ?
C120 O600 1.445(19) . ?
O121 C256 1.45(2) . ?
O123 C604 1.472(18) . ?
O125 C252 1.54(2) . ?
O126 C160 1.29(3) . ?
N120 C121 1.3900 . ?
N120 C125 1.3900 . ?
C121 C1A 1.33(2) . ?
C121 C122 1.3900 . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C124 C129 1.3900 . ?
C125 C126 1.3900 . ?
C126 C127 1.3900 . ?
C127 C128 1.3900 . ?
C128 C129 1.3900 . ?
N130 C131 1.3900 . ?
N130 C135 1.3900 . ?
C131 C132 1.3900 . ?
C131 C209 1.58(4) . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C134 C135 1.3900 . ?
C134 C139 1.3900 . ?
C135 C136 1.3900 . ?
C136 C137 1.3900 . ?
C137 C138 1.3900 . ?
C138 C139 1.3900 . ?
N140 C141 1.3900 . ?
N140 C145 1.3900 . ?
C141 C142 1.3900 . ?
C141 C214 1.53(2) . ?
C142 C143 1.3900 . ?
C143 C144 1.3900 . ?
C144 C145 1.3900 . ?
C144 C149 1.3900 . ?
C145 C146 1.3900 . ?
C146 C147 1.3900 . ?
C147 C148 1.3900 . ?
C148 C149 1.3900 . ?
C151 C950 1.50(2) . ?
C153 C950 1.33(5) . ?
C158 C254 1.52(3) . ?
C160 O605 1.31(3) . ?
C165 C166 1.524(19) . ?
C166 C206 1.49(2) . ?
C166 C262 1.55(2) . ?
C170 C320 1.58(4) . ?
C171 C320 1.37(4) . ?
C172 C251 1.495(19) . ?
C181 C500 1.539(15) . ?
C188 C504 1.36(3) . ?
C188 C505 1.54(2) . ?
C188 C200 1.63(3) . ?
O200 C209 1.21(2) . ?
C210 C950 1.55(2) . ?
C212 C216 1.51(2) . ?
C212 C272 1.57(3) . ?
C214 O600 1.33(2) . ?
C217 C270 1.54(3) . ?
C217 C510 1.52(5) . ?
C217 C219 1.62(3) . ?
C225 O605 1.48(2) . ?
C227 C234 1.58(3) . ?
C234 C242 1.51(2) . ?
C234 C508 1.54(3) . ?
C236 C254 1.62(3) . ?
C237 C271 1.44(2) . ?
C238 O603 1.28(3) . ?
C239 C900 1.40(6) . ?
C239 C511 1.53(5) . ?
C239 C241 1.577(19) . ?
C248 C286 1.589(19) . ?
C251 C258 1.525(18) . ?
C251 C252 1.581(17) . ?
C256 C269 1.543(14) . ?
C269 C904 1.49(2) . ?
C269 C433 1.505(19) . ?
C271 C513 1.55(2) . ?
C271 C512 1.61(2) . ?
C273 C320 1.56(3) . ?
C282 O601 1.245(16) . ?
C286 C720 1.52(2) . ?
C286 C516 1.45(4) . ?
C501 C940 1.521(19) . ?
C641 C940 1.48(2) . ?
C604 C980 1.516(14) . ?
C850 C961 1.50(2) . ?
C850 C962 1.489(19) . ?
C850 C901 1.523(19) . ?
C851 C500 1.51(2) . ?
C980 C941 1.490(14) . ?
C980 C643 1.540(19) . ?
C500 C963 1.31(5) . ?
C940 C642 1.51(2) . ?
 
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
C143 O1 C248 128.7(16) . . ?
N30 C1 O124 133.9(18) . . ?
N30 C1 C12 120(2) . . ?
O124 C1 C12 106(2) . . ?
C178 N2 C52 134(3) . . ?
C209 N3 C146 129(2) . . ?
C1A N5 C136 131.3(16) . . ?
C126 N7 C130 121.8(16) . . ?
C116 N9 C282 125.0(19) . . ?
N26 C11 O120 124(2) . . ?
N26 C11 C32 119(3) . . ?
O120 C11 C32 116.9(17) . . ?
C194 N12 C97 115(2) . . ?
C83 N15 C51 126.8(13) . . ?
C096 N18 C66 125.3(16) . . ?
C238 N24 C37 121(2) . . ?
C27 N26 C11 137.6(16) . . ?
C085 N28 C17 132.2(15) . . ?
C1 N30 C7 126.0(16) . . ?
C2 N1 C6 120.0 . . ?
N1 C2 C3 120.0 . . ?
N1 C2 C160 112.6(17) . . ?
C3 C2 C160 126.4(16) . . ?
C4 C3 C2 120.0 . . ?
O125 C4 C3 119.6(10) . . ?
O125 C4 C5 119.9(10) . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C10 120.0 . . ?
C4 C5 C10 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 N1 120.0 . . ?
C7 C6 N1 120.0 . . ?
N30 C7 C8 128.5(10) . . ?
N30 C7 C6 111.1(10) . . ?
C8 C7 C6 120.0 . . ?
C7 C8 C9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C9 C10 C5 120.0 . . ?
C12 N11 C16 120.0 . . ?
C13 C12 N11 120.0 . . ?
C13 C12 C1 131.0(13) . . ?
N11 C12 C1 108.9(13) . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 O123 127.4(14) . . ?
C15 C14 O123 112.6(14) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C20 120.0 . . ?
C14 C15 C20 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 N11 120.0 . . ?
C17 C16 N11 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 N28 120.8(10) . . ?
C16 C17 N28 118.4(10) . . ?
C19 C18 C17 120.0 . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C15 120.0 . . ?
C22 N21 C26 120.0 . . ?
C23 C22 N21 120.0 . . ?
C23 C22 C085 125.7(12) . . ?
N21 C22 C085 114.2(12) . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 O121 118.6(9) . . ?
C25 C24 O121 121.4(9) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 C30 120.0 . . ?
C24 C25 C30 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 N21 120.0 . . ?
C27 C26 N21 120.0 . . ?
N26 C27 C28 119.0(9) . . ?
N26 C27 C26 120.4(9) . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C25 120.0 . . ?
C32 N31 C36 120.0 . . ?
N31 C32 C33 120.0 . . ?
N31 C32 C11 120.9(15) . . ?
C33 C32 C11 118.7(14) . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 O119 126.0(10) . . ?
C35 C34 O119 113.8(10) . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C40 120.0 . . ?
C36 C35 C40 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 N31 120.0 . . ?
C35 C36 N31 120.0 . . ?
N24 C37 C38 135.8(11) . . ?
N24 C37 C36 104.0(11) . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C39 C40 C35 120.0 . . ?
C31 C41 C506 125(2) . . ?
C31 C41 C152 116.1(18) . . ?
C506 C41 C152 109.7(18) . . ?
C42 N41 C46 120.0 . . ?
N41 C42 C43 120.0 . . ?
N41 C42 C238 118(2) . . ?
C43 C42 C238 122(2) . . ?
C42 C43 C44 120.0 . . ?
O118 C44 C43 133(2) . . ?
O118 C44 C45 106(2) . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C48 135(2) . . ?
C46 C45 C48 105(2) . . ?
C45 C46 N41 120.0 . . ?
C45 C46 C47 133.6(17) . . ?
N41 C46 C47 106.3(17) . . ?
C50 C47 C46 107.8(19) . . ?
C50 C47 C249 133.0(18) . . ?
C46 C47 C249 119.0(17) . . ?
C49 C48 C45 127.4(19) . . ?
O110 C51 C79 120.9(17) . . ?
O110 C51 N15 121.5(15) . . ?
C79 C51 N15 117.4(17) . . ?
C63 C056 C59 120(2) . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C48 118.8(19) . . ?
C54 C49 C48 121.1(19) . . ?
C47 C50 C49 126(2) . . ?
C47 C50 N51 113(2) . . ?
C49 C50 N51 120.0 . . ?
C52 N51 C50 120.0 . . ?
N51 C52 C53 120.0 . . ?
N51 C52 N2 115(2) . . ?
C53 C52 N2 125(2) . . ?
C54 C53 C52 120.0 . . ?
O117 C54 C53 116.1(19) . . ?
O117 C54 C49 123.7(19) . . ?
C53 C54 C49 120.0 . . ?
O109 C55 C254 114(2) . . ?
C56 N55 C60 120.0 . . ?
N55 C56 C57 120.0 . . ?
N55 C56 C178 127.6(15) . . ?
C57 C56 C178 112.4(15) . . ?
C56 C57 C58 120.0 . . ?
O115 C58 C59 109.6(12) . . ?
O115 C58 C57 130.3(12) . . ?
C59 C58 C57 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 C056 110.1(15) . . ?
C58 C59 C056 129.8(15) . . ?
C59 C60 N55 120.0 . . ?
C59 C60 C61 135.9(13) . . ?
N55 C60 C61 104.0(13) . . ?
C60 C61 C62 107.5(17) . . ?
C60 C61 C21 127.7(14) . . ?
C62 C61 C21 124.7(15) . . ?
C63 C62 N67 120.0 . . ?
C63 C62 C61 124.2(18) . . ?
N67 C62 C61 115.7(18) . . ?
C64 C63 C62 120.0 . . ?
C64 C63 C056 118.1(18) . . ?
C62 C63 C056 121.9(18) . . ?
O114 C64 C63 111.4(18) . . ?
O114 C64 C65 128.6(18) . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 N67 120.0 . . ?
C65 C66 N18 121.7(18) . . ?
N67 C66 N18 118.3(18) . . ?
C66 N67 C62 120.0 . . ?
O119 C68 C212 110.7(19) . . ?
C69 N68 C73 120.0 . . ?
C70 C69 N68 120.0 . . ?
C70 C69 C096 122.3(14) . . ?
N68 C69 C096 117.6(14) . . ?
C69 C70 C71 120.0 . . ?
O112 C71 C72 119.9(15) . . ?
O112 C71 C70 120.0(15) . . ?
C72 C71 C70 120.0 . . ?
C75 C72 C73 123.7(14) . . ?
C75 C72 C71 116.2(14) . . ?
C73 C72 C71 120.0 . . ?
C72 C73 N68 120.0 . . ?
C72 C73 C74 117.7(14) . . ?
N68 C73 C74 121.9(14) . . ?
C77 C74 C73 125.4(15) . . ?
C77 C74 C038 110.1(14) . . ?
C73 C74 C038 124.3(14) . . ?
C72 C75 C76 114.3(14) . . ?
O122 C085 N28 128(2) . . ?
O122 C085 C22 119.0(18) . . ?
N28 C085 C22 113.1(19) . . ?
C77 C76 C81 119.6(6) . . ?
C77 C76 C75 128.2(12) . . ?
C81 C76 C75 112.3(14) . . ?
N78 C77 C76 120.0 . . ?
N78 C77 C74 130.0(14) . . ?
C76 C77 C74 110.0(14) . . ?
C77 N78 C79 120.0 . . ?
C80 C79 N78 120.0 . . ?
C80 C79 C51 125.6(16) . . ?
N78 C79 C51 114.4(16) . . ?
C79 C80 C81 123.3(9) . . ?
O111 C81 C80 122(2) . . ?
O111 C81 C76 121.4(19) . . ?
C80 C81 C76 117.0(11) . . ?
C83 N82 C87 122.5(10) . . ?
N15 C83 N82 113.0(14) . . ?
N15 C83 C84 127.0(14) . . ?
N82 C83 C84 120.0 . . ?
C83 C84 C85 117.3(10) . . ?
O109 C85 C84 117.0(17) . . ?
O109 C85 C86 118.9(15) . . ?
C84 C85 C86 124.1(11) . . ?
C87 C86 C85 120.0 . . ?
C87 C86 C89 127.0(15) . . ?
C85 C86 C89 112.8(16) . . ?
C86 C87 N82 116.0(11) . . ?
C86 C87 C88 118(2) . . ?
N82 C87 C88 125.4(18) . . ?
C91 C88 C67 122.7(16) . . ?
C91 C88 C87 119(2) . . ?
C67 C88 C87 118(2) . . ?
C90 C89 C86 109.7(17) . . ?
C91 C90 C95 121.9(10) . . ?
C91 C90 C89 122.5(16) . . ?
C95 C90 C89 115(2) . . ?
C90 C91 N92 120.0 . . ?
C90 C91 C88 123.2(17) . . ?
N92 C91 C88 116.7(17) . . ?
C93 N92 C91 120.0 . . ?
N92 C93 C94 120.0 . . ?
N92 C93 C194 120(2) . . ?
C94 C93 C194 120(2) . . ?
C95 C94 C93 120.4(9) . . ?
O108 C95 C94 123.9(19) . . ?
O108 C95 C90 118(2) . . ?
C94 C95 C90 117.7(16) . . ?
O113 C096 N18 123(2) . . ?
O113 C096 C69 124.3(17) . . ?
N18 C096 C69 112.6(19) . . ?
C133 O100 C501 124(3) . . ?
C123 O102 C241 127.5(14) . . ?
C97 N96 C101 121.6(10) . . ?
N12 C97 C98 126.1(19) . . ?
N12 C97 N96 113.7(18) . . ?
C98 C97 N96 120.0 . . ?
C97 C98 C99 118.3(11) . . ?
O106 C99 C100 105(2) . . ?
O106 C99 C98 131.6(18) . . ?
C100 C99 C98 122.8(12) . . ?
C101 C100 C99 120.0 . . ?
C101 C100 C103 111.8(18) . . ?
C99 C100 C103 128.2(18) . . ?
C102 C101 C100 131(2) . . ?
C102 C101 N96 112.1(19) . . ?
C100 C101 N96 117.3(11) . . ?
C105 C102 C101 111(3) . . ?
C105 C102 C169 122(3) . . ?
C101 C102 C169 126.1(17) . . ?
C100 C103 C104 120.5(18) . . ?
C219 O104 C113 116.2(16) . . ?
C109 O105 C961 110(3) . . ?
C210 O106 C99 110.1(18) . . ?
C95 O108 C237 117.0(18) . . ?
C105 C104 C109 121.0(13) . . ?
C105 C104 C103 118(2) . . ?
C109 C104 C103 121(2) . . ?
C102 C105 C104 127(2) . . ?
C102 C105 N106 112(2) . . ?
C104 C105 N106 120.0 . . ?
C107 N106 C105 120.0 . . ?
C108 C107 N106 120.0 . . ?
C108 C107 C282 119(2) . . ?
N106 C107 C282 121(2) . . ?
C107 C108 C109 123.9(13) . . ?
C108 C109 C104 115(2) . . ?
C108 C109 O105 127(3) . . ?
C104 C109 O105 117(3) . . ?
C85 O109 C55 125.3(14) . . ?
C200 O111 C81 117.8(16) . . ?
C71 O112 C152 114.1(12) . . ?
C64 O114 C165 120.0(14) . . ?
C58 O115 C227 116.7(16) . . ?
C54 O117 C273 127.0(17) . . ?
C44 O118 C181 114(3) . . ?
C34 O119 C68 118.3(15) . . ?
C111 N110 C115 120.0 . . ?
N110 C111 C112 120.0 . . ?
N110 C111 C130 116.3(15) . . ?
C112 C111 C130 123.5(15) . . ?
C113 C112 C111 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 O104 121.1(10) . . ?
C112 C113 O104 118.4(10) . . ?
C115 C114 C113 120.0 . . ?
C115 C114 C119 120.0 . . ?
C113 C114 C119 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 N110 120.0 . . ?
C116 C115 N110 120.0 . . ?
N9 C116 C115 112.5(12) . . ?
N9 C116 C117 126.4(12) . . ?
C115 C116 C117 120.0 . . ?
C116 C117 C118 120.0 . . ?
C119 C118 C117 120.0 . . ?
C118 C119 C114 120.0 . . ?
C24 O121 C256 118.8(13) . . ?
C604 O123 C14 109.6(19) . . ?
C4 O125 C252 118.9(11) . . ?
C121 N120 C125 120.0 . . ?
C1A C121 N120 115.8(16) . . ?
C1A C121 C122 123.7(15) . . ?
N120 C121 C122 120.0 . . ?
C123 C122 C121 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 O102 117.2(11) . . ?
C124 C123 O102 122.5(11) . . ?
C125 C124 C129 120.0 . . ?
C125 C124 C123 120.0 . . ?
C129 C124 C123 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 N120 120.0 . . ?
C124 C125 N120 120.0 . . ?
N7 C126 C127 126.5(11) . . ?
N7 C126 C125 112.9(11) . . ?
C127 C126 C125 120.0 . . ?
C128 C127 C126 120.0 . . ?
C127 C128 C129 120.0 . . ?
C128 C129 C124 120.0 . . ?
C131 N130 C135 120.0 . . ?
N130 C131 C132 120.0 . . ?
N130 C131 C209 117.6(10) . . ?
C132 C131 C209 122.3(10) . . ?
C133 C132 C131 120.0 . . ?
O100 C133 C132 119.6(16) . . ?
O100 C133 C134 120.3(16) . . ?
C132 C133 C134 120.0 . . ?
C133 C134 C135 120.0 . . ?
C133 C134 C139 120.0 . . ?
C135 C134 C139 120.0 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 N130 120.0 . . ?
C136 C135 N130 120.0 . . ?
C137 C136 C135 120.0 . . ?
C137 C136 N5 126.6(9) . . ?
C135 C136 N5 113.0(10) . . ?
C136 C137 C138 120.0 . . ?
C139 C138 C137 120.0 . . ?
C138 C139 C134 120.0 . . ?
C141 N140 C145 120.0 . . ?
N140 C141 C142 120.0 . . ?
N140 C141 C214 118.4(14) . . ?
C142 C141 C214 120.7(14) . . ?
C141 C142 C143 120.0 . . ?
O1 C143 C144 122.6(10) . . ?
O1 C143 C142 117.4(10) . . ?
C144 C143 C142 120.0 . . ?
C143 C144 C145 120.0 . . ?
C143 C144 C149 120.0 . . ?
C145 C144 C149 120.0 . . ?
C146 C145 C144 120.0 . . ?
C146 C145 N140 120.0 . . ?
C144 C145 N140 120.0 . . ?
C147 C146 C145 120.0 . . ?
C147 C146 N3 126.0(10) . . ?
C145 C146 N3 113.2(10) . . ?
C146 C147 C148 120.0 . . ?
C149 C148 C147 120.0 . . ?
C148 C149 C144 120.0 . . ?
O103 C130 N7 127(2) . . ?
O103 C130 C111 123(2) . . ?
N7 C130 C111 110(2) . . ?
O112 C152 C41 105.3(13) . . ?
O126 C160 O605 126(2) . . ?
O126 C160 C2 113(3) . . ?
O605 C160 C2 121(3) . . ?
O114 C165 C166 109.4(16) . . ?
C206 C166 C165 109.6(18) . . ?
C206 C166 C262 112.2(16) . . ?
C165 C166 C262 105.7(17) . . ?
O116 C178 N2 114(4) . . ?
O116 C178 C56 126.4(19) . . ?
N2 C178 C56 119(3) . . ?
O118 C181 C500 100(3) . . ?
C504 C188 C505 121(3) . . ?
C504 C188 C200 113(2) . . ?
C505 C188 C200 111(2) . . ?
N12 C194 O107 138(3) . . ?
N12 C194 C93 106(2) . . ?
O107 C194 C93 115(4) . . ?
O111 C200 C188 111.7(16) . . ?
O200 C209 N3 128(3) . . ?
O200 C209 C131 120.0(17) . . ?
N3 C209 C131 112(2) . . ?
O106 C210 C950 118(2) . . ?
C216 C212 C272 114.6(17) . . ?
C216 C212 C68 106.5(15) . . ?
C272 C212 C68 105.0(19) . . ?
O2 C214 O600 126(2) . . ?
O2 C214 C141 123(2) . . ?
O600 C214 C141 111(2) . . ?
C270 C217 C510 111(3) . . ?
C270 C217 C219 109(3) . . ?
C510 C217 C219 120(3) . . ?
O104 C219 C217 114(3) . . ?
O115 C227 C234 108.1(18) . . ?
C242 C234 C508 110.3(18) . . ?
C242 C234 C227 111.2(17) . . ?
C508 C234 C227 109(2) . . ?
O108 C237 C271 106.6(19) . . ?
N24 C238 O603 134(4) . . ?
N24 C238 C42 121(2) . . ?
O603 C238 C42 105(4) . . ?
C900 C239 C511 104(3) . . ?
C900 C239 C241 99(3) . . ?
C511 C239 C241 105(3) . . ?
O102 C241 C239 112(2) . . ?
O1 C248 C286 111.0(19) . . ?
C172 C251 C258 88(2) . . ?
C172 C251 C252 112(2) . . ?
C258 C251 C252 100.4(19) . . ?
O125 C252 C251 104.3(18) . . ?
C55 C254 C158 126(2) . . ?
C55 C254 C236 118(2) . . ?
C158 C254 C236 103(2) . . ?
O121 C256 C269 103.0(19) . . ?
C904 C269 C433 99(2) . . ?
C904 C269 C256 106(2) . . ?
C433 C269 C256 114(3) . . ?
C513 C271 C237 110(2) . . ?
C513 C271 C512 113.6(19) . . ?
C237 C271 C512 114.9(16) . . ?
O117 C273 C320 104(2) . . ?
O601 C282 N9 122(2) . . ?
O601 C282 C107 124(3) . . ?
N9 C282 C107 113(2) . . ?
C720 C286 C516 102(4) . . ?
C720 C286 C248 94(2) . . ?
C516 C286 C248 99(2) . . ?
C171 C320 C170 114(4) . . ?
C171 C320 C273 124(3) . . ?
C170 C320 C273 97(3) . . ?
O100 C501 C940 125(4) . . ?
C214 O600 C120 111.3(17) . . ?
O123 C604 C980 106(2) . . ?
C160 O605 C225 112(2) . . ?
C961 C850 C962 115(3) . . ?
C961 C850 C901 141(3) . . ?
C962 C850 C901 100(3) . . ?
C151 C950 C153 129(4) . . ?
C151 C950 C210 117(4) . . ?
C153 C950 C210 109(3) . . ?
C941 C980 C604 110.0(16) . . ?
C941 C980 C643 108(3) . . ?
C604 C980 C643 117(3) . . ?
C963 C500 C851 112(5) . . ?
C963 C500 C181 93(4) . . ?
C851 C500 C181 109.1(19) . . ?
C850 C961 O105 86.7(19) . . ?
O101 C1A C121 131(2) . . ?
O101 C1A N5 111.4(19) . . ?
C121 C1A N5 118(2) . . ?
C641 C940 C642 103(5) . . ?
C641 C940 C501 98(3) . . ?
C642 C940 C501 102(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
O120 C11 N26 C27 -8(3) . . . . ?
C32 C11 N26 C27 177.8(12) . . . . ?
O124 C1 N30 C7 -5(3) . . . . ?
C12 C1 N30 C7 176.9(10) . . . . ?
C6 N1 C2 C3 0.0 . . . . ?
C6 N1 C2 C160 169.0(10) . . . . ?
N1 C2 C3 C4 0.0 . . . . ?
C160 C2 C3 C4 -167.4(13) . . . . ?
C2 C3 C4 O125 -171.7(7) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
O125 C4 C5 C6 171.7(7) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
O125 C4 C5 C10 -8.3(7) . . . . ?
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 C5 0.0 . . . . ?
C2 N1 C6 C7 180.0 . . . . ?
C1 N30 C7 C8 -9.8(17) . . . . ?
C1 N30 C7 C6 177.4(12) . . . . ?
C5 C6 C7 N30 173.5(7) . . . . ?
N1 C6 C7 N30 -6.5(7) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
N1 C6 C7 C8 180.0 . . . . ?
N30 C7 C8 C9 -172.3(9) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C4 C5 C10 C9 180.0 . . . . ?
C16 N11 C12 C13 0.0 . . . . ?
C16 N11 C12 C1 176.5(7) . . . . ?
N30 C1 C12 C13 165.9(10) . . . . ?
O124 C1 C12 C13 -12.5(16) . . . . ?
N30 C1 C12 N11 -10.1(15) . . . . ?
O124 C1 C12 N11 171.5(9) . . . . ?
N11 C12 C13 C14 0.0 . . . . ?
C1 C12 C13 C14 -175.7(9) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 O123 -178.1(11) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
O123 C14 C15 C16 178.4(10) . . . . ?
C13 C14 C15 C20 180.0 . . . . ?
O123 C14 C15 C20 -1.6(10) . . . . ?
C14 C15 C16 C17 180.0 . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 N11 0.0 . . . . ?
C20 C15 C16 N11 180.0 . . . . ?
C12 N11 C16 C15 0.0 . . . . ?
C12 N11 C16 C17 180.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
N11 C16 C17 C18 180.0 . . . . ?
C15 C16 C17 N28 169.7(7) . . . . ?
N11 C16 C17 N28 -10.3(7) . . . . ?
C085 N28 C17 C18 -8.1(15) . . . . ?
C085 N28 C17 C16 -177.8(11) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
N28 C17 C18 C19 -169.5(8) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C14 C15 C20 C19 180.0 . . . . ?
C26 N21 C22 C23 0.0 . . . . ?
C26 N21 C22 C085 176.8(8) . . . . ?
N21 C22 C23 C24 0.0 . . . . ?
C085 C22 C23 C24 -176.4(9) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 O121 -177.9(8) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
O121 C24 C25 C26 177.8(9) . . . . ?
C23 C24 C25 C30 180.0 . . . . ?
O121 C24 C25 C30 -2.2(9) . . . . ?
C24 C25 C26 C27 180.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C24 C25 C26 N21 0.0 . . . . ?
C30 C25 C26 N21 180.0 . . . . ?
C22 N21 C26 C25 0.0 . . . . ?
C22 N21 C26 C27 180.0 . . . . ?
C11 N26 C27 C28 -3.2(18) . . . . ?
C11 N26 C27 C26 -174.3(14) . . . . ?
C25 C26 C27 N26 170.9(8) . . . . ?
N21 C26 C27 N26 -9.1(8) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
N21 C26 C27 C28 180.0 . . . . ?
N26 C27 C28 C29 -171.1(8) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C24 C25 C30 C29 180.0 . . . . ?
C36 N31 C32 C33 0.0 . . . . ?
C36 N31 C32 C11 172.9(8) . . . . ?
N26 C11 C32 N31 -20.9(16) . . . . ?
O120 C11 C32 N31 165.0(12) . . . . ?
N26 C11 C32 C33 152.1(11) . . . . ?
O120 C11 C32 C33 -22.0(18) . . . . ?
N31 C32 C33 C34 0.0 . . . . ?
C11 C32 C33 C34 -173.1(9) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 O119 174.5(8) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
O119 C34 C35 C36 -175.1(7) . . . . ?
C33 C34 C35 C40 180.0 . . . . ?
O119 C34 C35 C40 4.9(7) . . . . ?
C34 C35 C36 C37 180.0 . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 N31 0.0 . . . . ?
C40 C35 C36 N31 180.0 . . . . ?
C32 N31 C36 C37 180.0 . . . . ?
C32 N31 C36 C35 0.0 . . . . ?
C238 N24 C37 C38 -7(2) . . . . ?
C238 N24 C37 C36 177.9(16) . . . . ?
C35 C36 C37 N24 175.8(8) . . . . ?
N31 C36 C37 N24 -4.2(8) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
N31 C36 C37 C38 180.0 . . . . ?
N24 C37 C38 C39 -174.2(10) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C34 C35 C40 C39 180.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C46 N41 C42 C43 0.0 . . . . ?
C46 N41 C42 C238 176.4(11) . . . . ?
N41 C42 C43 C44 0.0 . . . . ?
C238 C42 C43 C44 -176.3(11) . . . . ?
C42 C43 C44 O118 169.0(18) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
O118 C44 C45 C46 -171.7(13) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
O118 C44 C45 C48 -0.2(16) . . . . ?
C43 C44 C45 C48 171.4(16) . . . . ?
C44 C45 C46 N41 0.0 . . . . ?
C48 C45 C46 N41 -173.7(12) . . . . ?
C44 C45 C46 C47 -175.1(14) . . . . ?
C48 C45 C46 C47 11.2(14) . . . . ?
C42 N41 C46 C45 0.0 . . . . ?
C42 N41 C46 C47 176.3(10) . . . . ?
C45 C46 C47 C50 -3.0(19) . . . . ?
N41 C46 C47 C50 -178.6(10) . . . . ?
C45 C46 C47 C249 173.1(9) . . . . ?
N41 C46 C47 C249 -2.5(15) . . . . ?
C44 C45 C48 C49 175.9(11) . . . . ?
C46 C45 C48 C49 -11.8(19) . . . . ?
C83 N15 C51 O110 -1(2) . . . . ?
C83 N15 C51 C79 -175.2(11) . . . . ?
C45 C48 C49 C50 5(2) . . . . ?
C45 C48 C49 C54 -172.4(12) . . . . ?
C46 C47 C50 C49 -6.5(17) . . . . ?
C249 C47 C50 C49 178.2(12) . . . . ?
C46 C47 C50 N51 177.0(8) . . . . ?
C249 C47 C50 N51 2(2) . . . . ?
C54 C49 C50 C47 -176.3(14) . . . . ?
C48 C49 C50 C47 5.8(15) . . . . ?
C54 C49 C50 N51 0.0 . . . . ?
C48 C49 C50 N51 -177.9(12) . . . . ?
C47 C50 N51 C52 176.8(12) . . . . ?
C49 C50 N51 C52 0.0 . . . . ?
C50 N51 C52 C53 0.0 . . . . ?
C50 N51 C52 N2 177.7(9) . . . . ?
C178 N2 C52 N51 -160.9(18) . . . . ?
C178 N2 C52 C53 17(2) . . . . ?
N51 C52 C53 C54 0.0 . . . . ?
N2 C52 C53 C54 -177.5(10) . . . . ?
C52 C53 C54 O117 175.6(9) . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C50 C49 C54 O117 -175.2(10) . . . . ?
C48 C49 C54 O117 2.6(13) . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C48 C49 C54 C53 177.8(12) . . . . ?
C60 N55 C56 C57 0.0 . . . . ?
C60 N55 C56 C178 -179.1(16) . . . . ?
N55 C56 C57 C58 0.0 . . . . ?
C178 C56 C57 C58 179.2(13) . . . . ?
C56 C57 C58 O115 -177.0(12) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
O115 C58 C59 C60 177.6(10) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
O115 C58 C59 C056 1.3(14) . . . . ?
C57 C58 C59 C056 -176.2(14) . . . . ?
C63 C056 C59 C60 1.0(16) . . . . ?
C63 C056 C59 C58 177.6(9) . . . . ?
C58 C59 C60 N55 0.0 . . . . ?
C056 C59 C60 N55 176.9(11) . . . . ?
C58 C59 C60 C61 -175.5(13) . . . . ?
C056 C59 C60 C61 1.4(13) . . . . ?
C56 N55 C60 C59 0.0 . . . . ?
C56 N55 C60 C61 176.8(9) . . . . ?
C59 C60 C61 C62 -4.6(15) . . . . ?
N55 C60 C61 C62 179.4(7) . . . . ?
C59 C60 C61 C21 178.1(10) . . . . ?
N55 C60 C61 C21 2.1(15) . . . . ?
C60 C61 C62 C63 5.8(12) . . . . ?
C21 C61 C62 C63 -176.8(9) . . . . ?
C60 C61 C62 N67 -177.0(7) . . . . ?
C21 C61 C62 N67 0.4(15) . . . . ?
N67 C62 C63 C64 0.0 . . . . ?
C61 C62 C63 C64 177.1(10) . . . . ?
N67 C62 C63 C056 178.4(11) . . . . ?
C61 C62 C63 C056 -4.5(12) . . . . ?
C59 C056 C63 C64 178.9(10) . . . . ?
C59 C056 C63 C62 0.5(18) . . . . ?
C62 C63 C64 O114 179.0(8) . . . . ?
C056 C63 C64 O114 0.5(10) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C056 C63 C64 C65 -178.5(11) . . . . ?
O114 C64 C65 C66 -178.8(10) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 N67 0.0 . . . . ?
C64 C65 C66 N18 179.3(8) . . . . ?
C096 N18 C66 C65 -12.5(14) . . . . ?
C096 N18 C66 N67 166.8(10) . . . . ?
C65 C66 N67 C62 0.0 . . . . ?
N18 C66 N67 C62 -179.3(8) . . . . ?
C63 C62 N67 C66 0.0 . . . . ?
C61 C62 N67 C66 -177.4(9) . . . . ?
C73 N68 C69 C70 0.0 . . . . ?
C73 N68 C69 C096 176.7(10) . . . . ?
N68 C69 C70 C71 0.0 . . . . ?
C096 C69 C70 C71 -176.6(10) . . . . ?
C69 C70 C71 O112 178.1(8) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
O112 C71 C72 C75 -1.2(10) . . . . ?
C70 C71 C72 C75 176.8(9) . . . . ?
O112 C71 C72 C73 -178.1(8) . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C75 C72 C73 N68 -176.6(10) . . . . ?
C71 C72 C73 N68 0.0 . . . . ?
C75 C72 C73 C74 10.2(10) . . . . ?
C71 C72 C73 C74 -173.2(9) . . . . ?
C69 N68 C73 C72 0.0 . . . . ?
C69 N68 C73 C74 172.9(9) . . . . ?
C72 C73 C74 C77 -7.2(13) . . . . ?
N68 C73 C74 C77 179.7(8) . . . . ?
C72 C73 C74 C038 177.6(8) . . . . ?
N68 C73 C74 C038 4.5(14) . . . . ?
C73 C72 C75 C76 -5.5(14) . . . . ?
C71 C72 C75 C76 177.7(8) . . . . ?
C17 N28 C085 O122 -7(2) . . . . ?
C17 N28 C085 C22 174.6(9) . . . . ?
C23 C22 C085 O122 -17.8(17) . . . . ?
N21 C22 C085 O122 165.6(11) . . . . ?
C23 C22 C085 N28 160.6(8) . . . . ?
N21 C22 C085 N28 -16.0(13) . . . . ?
C72 C75 C76 C77 -2.7(15) . . . . ?
C72 C75 C76 C81 178.4(9) . . . . ?
C81 C76 C77 N78 1.6(8) . . . . ?
C75 C76 C77 N78 -177.2(11) . . . . ?
C81 C76 C77 C74 -176.0(10) . . . . ?
C75 C76 C77 C74 5.1(12) . . . . ?
C73 C74 C77 N78 -177.3(8) . . . . ?
C038 C74 C77 N78 -1.5(13) . . . . ?
C73 C74 C77 C76 0.1(13) . . . . ?
C038 C74 C77 C76 175.9(7) . . . . ?
C76 C77 N78 C79 0.0 . . . . ?
C74 C77 N78 C79 177.2(10) . . . . ?
C77 N78 C79 C80 0.0 . . . . ?
C77 N78 C79 C51 179.4(9) . . . . ?
O110 C51 C79 C80 2(2) . . . . ?
N15 C51 C79 C80 176.1(8) . . . . ?
O110 C51 C79 N78 -177.7(15) . . . . ?
N15 C51 C79 N78 -3.3(15) . . . . ?
N78 C79 C80 C81 -1.9(9) . . . . ?
C51 C79 C80 C81 178.8(13) . . . . ?
C79 C80 C81 O111 -179.2(8) . . . . ?
C79 C80 C81 C76 3.5(17) . . . . ?
C77 C76 C81 O111 179.3(8) . . . . ?
C75 C76 C81 O111 -1.7(16) . . . . ?
C77 C76 C81 C80 -3.3(16) . . . . ?
C75 C76 C81 C80 175.7(9) . . . . ?
C51 N15 C83 N82 171.2(12) . . . . ?
C51 N15 C83 C84 -10(2) . . . . ?
C87 N82 C83 N15 -177.8(10) . . . . ?
C87 N82 C83 C84 3(2) . . . . ?
N15 C83 C84 C85 178.9(12) . . . . ?
N82 C83 C84 C85 -2(2) . . . . ?
C83 C84 C85 O109 -178.7(12) . . . . ?
C83 C84 C85 C86 2(2) . . . . ?
O109 C85 C86 C87 178.2(12) . . . . ?
C84 C85 C86 C87 -3(2) . . . . ?
O109 C85 C86 C89 3(2) . . . . ?
C84 C85 C86 C89 -177.6(12) . . . . ?
C85 C86 C87 N82 3.2(19) . . . . ?
C89 C86 C87 N82 177.4(12) . . . . ?
C85 C86 C87 C88 176.0(15) . . . . ?
C89 C86 C87 C88 -10(2) . . . . ?
C83 N82 C87 C86 -3.7(18) . . . . ?
C83 N82 C87 C88 -175.9(14) . . . . ?
C86 C87 C88 C91 10(2) . . . . ?
N82 C87 C88 C91 -177.9(11) . . . . ?
C86 C87 C88 C67 -177.7(14) . . . . ?
N82 C87 C88 C67 -6(2) . . . . ?
C87 C86 C89 C90 4.6(18) . . . . ?
C85 C86 C89 C90 179.1(12) . . . . ?
C86 C89 C90 C91 -0.3(14) . . . . ?
C86 C89 C90 C95 176.4(11) . . . . ?
C95 C90 C91 N92 0.5(10) . . . . ?
C89 C90 C91 N92 177.0(11) . . . . ?
C95 C90 C91 C88 -175.1(13) . . . . ?
C89 C90 C91 C88 1.4(14) . . . . ?
C67 C88 C91 C90 -178.4(12) . . . . ?
C87 C88 C91 C90 -6.5(18) . . . . ?
C67 C88 C91 N92 5.9(18) . . . . ?
C87 C88 C91 N92 177.8(11) . . . . ?
C90 C91 N92 C93 0.0 . . . . ?
C88 C91 N92 C93 175.9(10) . . . . ?
C91 N92 C93 C94 0.0 . . . . ?
C91 N92 C93 C194 174.4(13) . . . . ?
N92 C93 C94 C95 -0.5(9) . . . . ?
C194 C93 C94 C95 -175.0(15) . . . . ?
C93 C94 C95 O108 -174.0(11) . . . . ?
C93 C94 C95 C90 1.0(18) . . . . ?
C91 C90 C95 O108 174.3(10) . . . . ?
C89 C90 C95 O108 -2.4(18) . . . . ?
C91 C90 C95 C94 -1.0(18) . . . . ?
C89 C90 C95 C94 -177.7(10) . . . . ?
C66 N18 C096 O113 8(3) . . . . ?
C66 N18 C096 C69 -177.0(9) . . . . ?
C70 C69 C096 O113 -5(2) . . . . ?
N68 C69 C096 O113 178.1(16) . . . . ?
C70 C69 C096 N18 179.7(8) . . . . ?
N68 C69 C096 N18 3.1(15) . . . . ?
C194 N12 C97 C98 4(3) . . . . ?
C194 N12 C97 N96 -170.7(16) . . . . ?
C101 N96 C97 N12 173.6(15) . . . . ?
C101 N96 C97 C98 -1(2) . . . . ?
N12 C97 C98 C99 -175.0(18) . . . . ?
N96 C97 C98 C99 -1(3) . . . . ?
C97 C98 C99 O106 175.9(15) . . . . ?
C97 C98 C99 C100 3(3) . . . . ?
O106 C99 C100 C101 -177.0(14) . . . . ?
C98 C99 C100 C101 -2(3) . . . . ?
O106 C99 C100 C103 3(2) . . . . ?
C98 C99 C100 C103 177.4(19) . . . . ?
C99 C100 C101 C102 -178.4(19) . . . . ?
C103 C100 C101 C102 2(3) . . . . ?
C99 C100 C101 N96 0(2) . . . . ?
C103 C100 C101 N96 -179.6(15) . . . . ?
C97 N96 C101 C102 -179.7(14) . . . . ?
C97 N96 C101 C100 2(2) . . . . ?
C100 C101 C102 C105 0(3) . . . . ?
N96 C101 C102 C105 -178.7(14) . . . . ?
C100 C101 C102 C169 -177.5(16) . . . . ?
N96 C101 C102 C169 4(3) . . . . ?
C101 C100 C103 C104 2(2) . . . . ?
C99 C100 C103 C104 -177.7(17) . . . . ?
C100 C99 O106 C210 171.9(16) . . . . ?
C98 C99 O106 C210 -2(3) . . . . ?
C94 C95 O108 C237 6(2) . . . . ?
C90 C95 O108 C237 -168.7(12) . . . . ?
C100 C103 C104 C105 -7(2) . . . . ?
C100 C103 C104 C109 177.8(17) . . . . ?
C101 C102 C105 C104 -6(2) . . . . ?
C169 C102 C105 C104 171.4(11) . . . . ?
C101 C102 C105 N106 177.1(12) . . . . ?
C169 C102 C105 N106 -5(2) . . . . ?
C109 C104 C105 C102 -175(2) . . . . ?
C103 C104 C105 C102 9.9(18) . . . . ?
C109 C104 C105 N106 1.5(14) . . . . ?
C103 C104 C105 N106 -173.5(14) . . . . ?
C102 C105 N106 C107 177.1(14) . . . . ?
C104 C105 N106 C107 0.0 . . . . ?
C105 N106 C107 C108 0.0 . . . . ?
C105 N106 C107 C282 -177.3(13) . . . . ?
N106 C107 C108 C109 -1.7(16) . . . . ?
C282 C107 C108 C109 176(2) . . . . ?
C107 C108 C109 C104 3(3) . . . . ?
C107 C108 C109 O105 172.1(16) . . . . ?
C105 C104 C109 C108 -3(3) . . . . ?
C103 C104 C109 C108 171.9(15) . . . . ?
C105 C104 C109 O105 -173.2(13) . . . . ?
C103 C104 C109 O105 2(3) . . . . ?
C961 O105 C109 C108 24(3) . . . . ?
C961 O105 C109 C104 -167(2) . . . . ?
C84 C85 O109 C55 -2(2) . . . . ?
C86 C85 O109 C55 177.1(14) . . . . ?
C254 C55 O109 C85 -176.8(15) . . . . ?
C80 C81 O111 C200 5.4(18) . . . . ?
C76 C81 O111 C200 -177.4(12) . . . . ?
C72 C71 O112 C152 -175.5(8) . . . . ?
C70 C71 O112 C152 6.5(11) . . . . ?
C63 C64 O114 C165 177.6(8) . . . . ?
C65 C64 O114 C165 -3.5(14) . . . . ?
C59 C58 O115 C227 -169.6(10) . . . . ?
C57 C58 O115 C227 7.7(16) . . . . ?
C53 C54 O117 C273 8(2) . . . . ?
C49 C54 O117 C273 -176.5(17) . . . . ?
C43 C44 O118 C181 4(3) . . . . ?
C45 C44 O118 C181 174(2) . . . . ?
C33 C34 O119 C68 -8.8(13) . . . . ?
C35 C34 O119 C68 165.9(9) . . . . ?
C212 C68 O119 C34 -161.3(11) . . . . ?
C115 N110 C111 C112 0.0 . . . . ?
C115 N110 C111 C130 175.5(8) . . . . ?
N110 C111 C112 C113 0.0 . . . . ?
C130 C111 C112 C113 -175.1(8) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C111 C112 C113 O104 172.0(9) . . . . ?
C219 O104 C113 C114 172.9(11) . . . . ?
C219 O104 C113 C112 0.9(17) . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
O104 C113 C114 C115 -171.8(9) . . . . ?
C112 C113 C114 C119 180.0 . . . . ?
O104 C113 C114 C119 8.2(9) . . . . ?
C113 C114 C115 C116 180.0 . . . . ?
C119 C114 C115 C116 0.0 . . . . ?
C113 C114 C115 N110 0.0 . . . . ?
C119 C114 C115 N110 180.0 . . . . ?
C111 N110 C115 C114 0.0 . . . . ?
C111 N110 C115 C116 180.0 . . . . ?
C282 N9 C116 C115 176.3(14) . . . . ?
C282 N9 C116 C117 -16(2) . . . . ?
C114 C115 C116 N9 168.9(10) . . . . ?
N110 C115 C116 N9 -11.1(10) . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
N110 C115 C116 C117 180.0 . . . . ?
N9 C116 C117 C118 -167.2(12) . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
C117 C118 C119 C114 0.0 . . . . ?
C115 C114 C119 C118 0.0 . . . . ?
C113 C114 C119 C118 180.0 . . . . ?
C23 C24 O121 C256 9.2(15) . . . . ?
C25 C24 O121 C256 -168.6(11) . . . . ?
C13 C14 O123 C604 5(2) . . . . ?
C15 C14 O123 C604 -173.3(16) . . . . ?
C3 C4 O125 C252 -4.6(13) . . . . ?
C5 C4 O125 C252 -176.3(10) . . . . ?
C125 N120 C121 C1A 171.7(9) . . . . ?
C125 N120 C121 C122 0.0 . . . . ?
C1A C121 C122 C123 -171.0(11) . . . . ?
N120 C121 C122 C123 0.0 . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C121 C122 C123 O102 -174.6(8) . . . . ?
C241 O102 C123 C122 4.8(14) . . . . ?
C241 O102 C123 C124 -169.7(10) . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
O102 C123 C124 C125 174.3(9) . . . . ?
C122 C123 C124 C129 180.0 . . . . ?
O102 C123 C124 C129 -5.7(9) . . . . ?
C129 C124 C125 C126 0.0 . . . . ?
C123 C124 C125 C126 180.0 . . . . ?
C129 C124 C125 N120 180.0 . . . . ?
C123 C124 C125 N120 0.0 . . . . ?
C121 N120 C125 C126 180.0 . . . . ?
C121 N120 C125 C124 0.0 . . . . ?
C130 N7 C126 C127 -8.4(15) . . . . ?
C130 N7 C126 C125 -179.7(10) . . . . ?
C124 C125 C126 N7 171.9(8) . . . . ?
N120 C125 C126 N7 -8.1(8) . . . . ?
C124 C125 C126 C127 0.0 . . . . ?
N120 C125 C126 C127 180.0 . . . . ?
N7 C126 C127 C128 -170.7(9) . . . . ?
C125 C126 C127 C128 0.0 . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
C127 C128 C129 C124 0.0 . . . . ?
C125 C124 C129 C128 0.0 . . . . ?
C123 C124 C129 C128 180.0 . . . . ?
C135 N130 C131 C132 0.0 . . . . ?
C135 N130 C131 C209 176.8(8) . . . . ?
N130 C131 C132 C133 0.0 . . . . ?
C209 C131 C132 C133 -176.6(8) . . . . ?
C501 O100 C133 C132 -2(3) . . . . ?
C501 O100 C133 C134 -177(3) . . . . ?
C131 C132 C133 O100 -175.7(11) . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
O100 C133 C134 C135 175.7(11) . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
O100 C133 C134 C139 -4.3(11) . . . . ?
C132 C133 C134 C139 180.0 . . . . ?
C133 C134 C135 C136 180.0 . . . . ?
C139 C134 C135 C136 0.0 . . . . ?
C133 C134 C135 N130 0.0 . . . . ?
C139 C134 C135 N130 180.0 . . . . ?
C131 N130 C135 C134 0.0 . . . . ?
C131 N130 C135 C136 180.0 . . . . ?
C134 C135 C136 C137 0.0 . . . . ?
N130 C135 C136 C137 180.0 . . . . ?
C134 C135 C136 N5 172.9(7) . . . . ?
N130 C135 C136 N5 -7.1(7) . . . . ?
C1A N5 C136 C137 -4.4(15) . . . . ?
C1A N5 C136 C135 -176.8(12) . . . . ?
C135 C136 C137 C138 0.0 . . . . ?
N5 C136 C137 C138 -171.9(8) . . . . ?
C136 C137 C138 C139 0.0 . . . . ?
C137 C138 C139 C134 0.0 . . . . ?
C133 C134 C139 C138 180.0 . . . . ?
C135 C134 C139 C138 0.0 . . . . ?
C145 N140 C141 C142 0.0 . . . . ?
C145 N140 C141 C214 169.6(7) . . . . ?
N140 C141 C142 C143 0.0 . . . . ?
C214 C141 C142 C143 -169.3(8) . . . . ?
C248 O1 C143 C144 -178.6(12) . . . . ?
C248 O1 C143 C142 -1.2(16) . . . . ?
C141 C142 C143 O1 -177.5(7) . . . . ?
C141 C142 C143 C144 0.0 . . . . ?
O1 C143 C144 C145 177.4(7) . . . . ?
C142 C143 C144 C145 0.0 . . . . ?
O1 C143 C144 C149 -2.6(7) . . . . ?
C142 C143 C144 C149 180.0 . . . . ?
C143 C144 C145 C146 180.0 . . . . ?
C149 C144 C145 C146 0.0 . . . . ?
C143 C144 C145 N140 0.0 . . . . ?
C149 C144 C145 N140 180.0 . . . . ?
C141 N140 C145 C146 180.0 . . . . ?
C141 N140 C145 C144 0.0 . . . . ?
C144 C145 C146 C147 0.0 . . . . ?
N140 C145 C146 C147 180.0 . . . . ?
C144 C145 C146 N3 170.2(7) . . . . ?
N140 C145 C146 N3 -9.8(7) . . . . ?
C209 N3 C146 C147 -13.2(15) . . . . ?
C209 N3 C146 C145 177.3(11) . . . . ?
C145 C146 C147 C148 0.0 . . . . ?
N3 C146 C147 C148 -168.8(8) . . . . ?
C146 C147 C148 C149 0.0 . . . . ?
C147 C148 C149 C144 0.0 . . . . ?
C143 C144 C149 C148 180.0 . . . . ?
C145 C144 C149 C148 0.0 . . . . ?
C126 N7 C130 O103 3(2) . . . . ?
C126 N7 C130 C111 -178.9(10) . . . . ?
N110 C111 C130 O103 160.0(15) . . . . ?
C112 C111 C130 O103 -24.7(19) . . . . ?
N110 C111 C130 N7 -17.8(12) . . . . ?
C112 C111 C130 N7 157.4(9) . . . . ?
C71 O112 C152 C41 173.8(12) . . . . ?
C31 C41 C152 O112 -38(2) . . . . ?
C506 C41 C152 O112 174.1(15) . . . . ?
N1 C2 C160 O126 179.8(13) . . . . ?
C3 C2 C160 O126 -12(2) . . . . ?
N1 C2 C160 O605 3(2) . . . . ?
C3 C2 C160 O605 170.8(12) . . . . ?
C64 O114 C165 C166 179.5(11) . . . . ?
O114 C165 C166 C206 -174.5(12) . . . . ?
O114 C165 C166 C262 64.4(16) . . . . ?
C52 N2 C178 O116 -18(3) . . . . ?
C52 N2 C178 C56 170.3(14) . . . . ?
N55 C56 C178 O116 -172.6(13) . . . . ?
C57 C56 C178 O116 8(2) . . . . ?
N55 C56 C178 N2 -2(3) . . . . ?
C57 C56 C178 N2 178.7(14) . . . . ?
C44 O118 C181 C500 -163(2) . . . . ?
C97 N12 C194 O107 -3(4) . . . . ?
C97 N12 C194 C93 170.4(12) . . . . ?
N92 C93 C194 N12 9(2) . . . . ?
C94 C93 C194 N12 -176.8(12) . . . . ?
N92 C93 C194 O107 -176.4(13) . . . . ?
C94 C93 C194 O107 -2(2) . . . . ?
C81 O111 C200 C188 -179.8(14) . . . . ?
C504 C188 C200 O111 -40(3) . . . . ?
C505 C188 C200 O111 -179.4(17) . . . . ?
C146 N3 C209 O200 -1(2) . . . . ?
C146 N3 C209 C131 178.2(9) . . . . ?
N130 C131 C209 O200 169.9(11) . . . . ?
C132 C131 C209 O200 -13.4(17) . . . . ?
N130 C131 C209 N3 -9.8(13) . . . . ?
C132 C131 C209 N3 166.9(8) . . . . ?
C99 O106 C210 C950 180(2) . . . . ?
O119 C68 C212 C216 63.1(18) . . . . ?
O119 C68 C212 C272 -175.0(14) . . . . ?
N140 C141 C214 O2 178.0(14) . . . . ?
C142 C141 C214 O2 -12.5(19) . . . . ?
N140 C141 C214 O600 5.8(13) . . . . ?
C142 C141 C214 O600 175.3(8) . . . . ?
C113 O104 C219 C217 -162.2(11) . . . . ?
C270 C217 C219 O104 51(3) . . . . ?
C510 C217 C219 O104 180(2) . . . . ?
C58 O115 C227 C234 165.2(14) . . . . ?
O115 C227 C234 C242 -58(2) . . . . ?
O115 C227 C234 C508 179.6(15) . . . . ?
C95 O108 C237 C271 169.6(15) . . . . ?
C37 N24 C238 O603 -3(4) . . . . ?
C37 N24 C238 C42 179.0(11) . . . . ?
N41 C42 C238 N24 -9(2) . . . . ?
C43 C42 C238 N24 167.3(16) . . . . ?
N41 C42 C238 O603 172.2(12) . . . . ?
C43 C42 C238 O603 -11.4(18) . . . . ?
C123 O102 C241 C239 -169.9(18) . . . . ?
C900 C239 C241 O102 -64(3) . . . . ?
C511 C239 C241 O102 -171.1(19) . . . . ?
C143 O1 C248 C286 -171.4(14) . . . . ?
C4 O125 C252 C251 170.9(14) . . . . ?
C172 C251 C252 O125 84(3) . . . . ?
C258 C251 C252 O125 175.5(17) . . . . ?
O109 C55 C254 C158 -171.5(16) . . . . ?
O109 C55 C254 C236 55(2) . . . . ?
C24 O121 C256 C269 -175.4(14) . . . . ?
O121 C256 C269 C904 -68(3) . . . . ?
O121 C256 C269 C433 -176(2) . . . . ?
O108 C237 C271 C513 171.5(14) . . . . ?
O108 C237 C271 C512 -58(2) . . . . ?
C54 O117 C273 C320 -174(2) . . . . ?
C116 N9 C282 O601 0(3) . . . . ?
C116 N9 C282 C107 -170.7(13) . . . . ?
C108 C107 C282 O601 -3(3) . . . . ?
N106 C107 C282 O601 174.3(18) . . . . ?
C108 C107 C282 N9 167.2(12) . . . . ?
N106 C107 C282 N9 -16(2) . . . . ?
O1 C248 C286 C720 -70(4) . . . . ?
O1 C248 C286 C516 -172(2) . . . . ?
O117 C273 C320 C171 -63(5) . . . . ?
O117 C273 C320 C170 172(3) . . . . ?
C133 O100 C501 C940 167(3) . . . . ?
O2 C214 O600 C120 9(2) . . . . ?
C141 C214 O600 C120 -178.8(10) . . . . ?
C14 O123 C604 C980 162.9(15) . . . . ?
O126 C160 O605 C225 2(3) . . . . ?
C2 C160 O605 C225 178.5(15) . . . . ?
O106 C210 C950 C151 -180(4) . . . . ?
O106 C210 C950 C153 -24(6) . . . . ?
O123 C604 C980 C941 62(4) . . . . ?
O123 C604 C980 C643 -62(3) . . . . ?
O118 C181 C500 C963 -168(4) . . . . ?
O118 C181 C500 C851 77(4) . . . . ?
C962 C850 C961 O105 -164(4) . . . . ?
C901 C850 C961 O105 46(6) . . . . ?
C109 O105 C961 C850 -150(2) . . . . ?
N120 C121 C1A O101 165.4(17) . . . . ?
C122 C121 C1A O101 -23(2) . . . . ?
N120 C121 C1A N5 -12.1(16) . . . . ?
C122 C121 C1A N5 159.3(9) . . . . ?
C136 N5 C1A O101 -11(2) . . . . ?
C136 N5 C1A C121 167.4(10) . . . . ?
O100 C501 C940 C641 58(6) . . . . ?
O100 C501 C940 C642 -48(6) . . . . ?
 
_refine_diff_density_max    0.353
_refine_diff_density_min   -0.343
_refine_diff_density_rms    0.070

_shelxl_version_number 2013-4




