 
data_q4a5q4-a5
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C348 H398 Cl6 N44 O59 S4' 
_chemical_formula_weight          6482.10

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.3331   0.5567
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.3639   0.7018
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       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                    22.000(4)
_cell_length_b                    26.900(5)
_cell_length_c                    36.300(7)
_cell_angle_alpha                 84.90(3)
_cell_angle_beta                  84.60(3)
_cell_angle_gamma                 70.60(3)
_cell_volume                      20135(8)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     2643 
_cell_measurement_theta_min       8.6 
_cell_measurement_theta_max       50.4 
 
_exptl_crystal_description        'needle' 
_exptl_crystal_colour             'yellow' 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.069          
_exptl_crystal_F_000              7614
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.1 
_exptl_crystal_size_mid           0.02 
_exptl_crystal_size_min           0.02 
_exptl_absorpt_coefficient_mu     1.136
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    'Multi-scan' 
_exptl_absorpt_correction_T_min   0.525 
_exptl_absorpt_correction_T_max   1.000 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    'rotating anode'                       
_diffrn_measurement_device_type    
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_method        'profile data from ω-scans' 
_diffrn_detector_area_resol_mean  5.8140 
_diffrn_reflns_number             123987
_diffrn_reflns_av_unetI/netI      0.1357
_diffrn_reflns_av_R_equivalents   0.1157
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -27
_diffrn_reflns_limit_k_max        27
_diffrn_reflns_limit_l_min        -36
_diffrn_reflns_limit_l_max        36
_diffrn_reflns_theta_min          2.450
_diffrn_reflns_theta_max          51.076
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.966
_diffrn_measured_fraction_theta_full  0.574
_diffrn_reflns_Laue_measured_fraction_max    0.966
_diffrn_reflns_Laue_measured_fraction_full   0.574
_diffrn_reflns_point_group_measured_fraction_max   0.966
_diffrn_reflns_point_group_measured_fraction_full  0.574
_reflns_number_total              41860
_reflns_number_gt                 11435
_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        
;
Rigaku CrystalClear-SM Expert 2.1 b25
;
_computing_cell_refinement        
;
Rigaku CrystalClear-SM Expert 2.1 b25
;
_computing_data_reduction         
;
Rigaku CrystalClear-SM Expert 2.1 b25
;
_computing_structure_solution     'SUPERLFIP, (Palatinus & 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        0.000000
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          41860
_refine_ls_number_parameters      3863
_refine_ls_number_restraints      85
_refine_ls_R_factor_all           0.2776
_refine_ls_R_factor_gt            0.1464
_refine_ls_wR_factor_ref          0.4273
_refine_ls_wR_factor_gt           0.3749
_refine_ls_goodness_of_fit_ref    1.022
_refine_ls_restrained_S_all       1.043
_refine_ls_shift/su_max           0.029
_refine_ls_shift/su_mean          0.007
 
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
N0 N 0.7561(3) 0.7591(4) 0.7391(2) 0.135(4) Uani 1 1 d G . . . .
C1 C 0.7743(3) 0.7084(4) 0.7560(3) 0.142(5) Uani 1 1 d G . . . .
C2 C 0.7718(3) 0.7012(3) 0.7944(3) 0.141(5) Uani 1 1 d G . . . .
H2 H 0.7840 0.6672 0.8057 0.169 Uiso 1 1 calc R U . . .
C3 C 0.7512(3) 0.7446(4) 0.8160(2) 0.153(6) Uani 1 1 d G . . . .
C4 C 0.7330(2) 0.7954(4) 0.79914(17) 0.145(5) Uani 1 1 d G . . . .
C5 C 0.7355(2) 0.8026(3) 0.76070(17) 0.135(6) Uani 1 1 d G . . . .
C6 C 0.7173(3) 0.8534(4) 0.7439(2) 0.128(5) Uani 1 1 d G . . . .
C7 C 0.6967(3) 0.8969(3) 0.7654(3) 0.141(5) Uani 1 1 d G . . . .
H7 H 0.6846 0.9308 0.7542 0.169 Uiso 1 1 calc R U . . .
C8 C 0.6943(3) 0.8896(4) 0.8039(3) 0.140(5) Uani 1 1 d G . . . .
H8 H 0.6805 0.9187 0.8183 0.168 Uiso 1 1 calc R U . . .
C9 C 0.7124(3) 0.8389(4) 0.8207(2) 0.149(5) Uani 1 1 d G . . . .
H9 H 0.7108 0.8340 0.8464 0.178 Uiso 1 1 calc R U . . .
C10 C 0.3546(6) 1.1059(7) 0.8111(5) 0.130(5) Uani 1 1 d . . . . .
N10 N 0.7071(3) 0.8339(4) 0.63765(16) 0.130(4) Uani 1 1 d G . . . .
C11 C 0.7125(3) 0.8832(4) 0.6415(2) 0.135(5) Uani 1 1 d G . . . .
C12 C 0.7288(4) 0.9118(3) 0.6106(3) 0.148(5) Uani 1 1 d G . . . .
H12 H 0.7325 0.9448 0.6132 0.178 Uiso 1 1 calc R U . . .
C13 C 0.7396(3) 0.8912(3) 0.5759(3) 0.144(5) Uani 1 1 d G . . . .
C14 C 0.7342(2) 0.8419(3) 0.57206(16) 0.155(6) Uani 1 1 d G . . . .
C15 C 0.7179(2) 0.8133(3) 0.60294(17) 0.134(5) Uani 1 1 d G . . . .
C16 C 0.7124(3) 0.7640(3) 0.5991(3) 0.143(6) Uani 1 1 d G . . . .
C17 C 0.7232(4) 0.7434(4) 0.5644(4) 0.189(8) Uani 1 1 d G . . . .
H17 H 0.7196 0.7104 0.5618 0.226 Uiso 1 1 calc R U . . .
C18 C 0.7395(4) 0.7720(5) 0.5335(3) 0.185(7) Uani 1 1 d G . . . .
H18 H 0.7467 0.7582 0.5103 0.222 Uiso 1 1 calc R U . . .
C19 C 0.7450(3) 0.8213(5) 0.53735(16) 0.176(7) Uani 1 1 d G . . . .
H19 H 0.7558 0.8404 0.5167 0.211 Uiso 1 1 calc R U . . .
C20 C 0.1936(4) 0.7358(5) 0.7007(3) 0.144(4) Uani 1 1 d . . . . .
H20A H 0.1884 0.7062 0.7158 0.216 Uiso 0.5 1 calc R U P . .
H20B H 0.1561 0.7663 0.7046 0.216 Uiso 0.5 1 calc R U P . .
H20C H 0.2311 0.7428 0.7073 0.216 Uiso 0.5 1 calc R U P . .
H20D H 0.1953 0.7707 0.7027 0.216 Uiso 0.5 1 calc R U P . .
H20E H 0.2276 0.7106 0.7138 0.216 Uiso 0.5 1 calc R U P . .
H20F H 0.1526 0.7340 0.7112 0.216 Uiso 0.5 1 calc R U P . .
O708 O 0.3493(4) 1.1513(4) 0.8191(2) 0.139(3) Uani 1 1 d . . . . .
N20 N 0.6464(3) 0.7209(4) 0.7004(2) 0.128(3) Uani 1 1 d G . . . .
C21 C 0.6718(3) 0.6795(5) 0.6771(2) 0.151(6) Uani 1 1 d G . . . .
C22 C 0.6824(3) 0.6277(4) 0.6912(3) 0.144(5) Uani 1 1 d G . . . .
H22 H 0.6994 0.6000 0.6756 0.173 Uiso 1 1 calc R U . . .
C23 C 0.6677(4) 0.6174(3) 0.7286(3) 0.179(6) Uani 1 1 d G . . . .
C24 C 0.6423(3) 0.6588(3) 0.7518(2) 0.147(5) Uani 1 1 d G . . . .
C25 C 0.6317(2) 0.7105(3) 0.7378(2) 0.136(5) Uani 1 1 d G . . . .
C26 C 0.6064(3) 0.7519(4) 0.7611(3) 0.122(4) Uani 1 1 d G . . . .
C27 C 0.5917(4) 0.7416(5) 0.7984(3) 0.170(6) Uani 1 1 d G . . . .
H27 H 0.5747 0.7693 0.8140 0.204 Uiso 1 1 calc R U . . .
C28 C 0.6023(4) 0.6899(6) 0.8125(2) 0.181(7) Uani 1 1 d G . . . .
H28 H 0.5924 0.6830 0.8375 0.218 Uiso 1 1 calc R U . . .
C29 C 0.6276(4) 0.6485(5) 0.7892(3) 0.195(7) Uani 1 1 d G . . . .
H29 H 0.6347 0.6139 0.7986 0.234 Uiso 1 1 calc R U . . .
S3 S 0.6331(6) 0.3714(4) 0.8809(2) 0.333(4) Uani 1 1 d . . . . .
C30 C 0.3774(7) 0.8199(9) 0.6159(5) 0.150(6) Uani 1 1 d . . . . .
C032 C 0.3819(10) 0.8468(6) 0.8272(4) 0.255(10) Uani 1 1 d D . . . .
H03A H 0.3636 0.8592 0.8511 0.382 Uiso 0.5 1 calc R U P . .
H03B H 0.3511 0.8627 0.8090 0.382 Uiso 0.5 1 calc R U P . .
H03C H 0.4202 0.8561 0.8208 0.382 Uiso 0.5 1 calc R U P . .
H03D H 0.3930 0.8595 0.8029 0.382 Uiso 0.5 1 calc R U P . .
H03E H 0.4056 0.8559 0.8450 0.382 Uiso 0.5 1 calc R U P . .
H03F H 0.3364 0.8626 0.8332 0.382 Uiso 0.5 1 calc R U P . .
N30 N 0.5478(3) 0.8918(3) 0.6940(2) 0.120(3) Uani 1 1 d G . . . .
C31 C 0.5492(3) 0.8979(4) 0.7315(2) 0.115(4) Uani 1 1 d G . . . .
C32 C 0.5419(3) 0.9473(4) 0.74361(17) 0.112(4) Uani 1 1 d G . . . .
H32 H 0.5429 0.9514 0.7687 0.134 Uiso 1 1 calc R U . . .
C33 C 0.5331(3) 0.9906(3) 0.7182(2) 0.138(5) Uani 1 1 d G . . . .
C34 C 0.5316(2) 0.9844(3) 0.6807(2) 0.132(5) Uani 1 1 d G . . . .
C35 C 0.53896(19) 0.9350(3) 0.66863(17) 0.127(5) Uani 1 1 d G . . . .
C36 C 0.5375(3) 0.9289(4) 0.63114(18) 0.134(5) Uani 1 1 d G . . . .
C37 C 0.5287(3) 0.9721(5) 0.60577(17) 0.151(5) Uani 1 1 d G . . . .
H37 H 0.5277 0.9680 0.5807 0.182 Uiso 1 1 calc R U . . .
C38 C 0.5214(4) 1.0215(4) 0.6179(3) 0.168(6) Uani 1 1 d G . . . .
H38 H 0.5155 1.0504 0.6009 0.202 Uiso 1 1 calc R U . . .
C39 C 0.5228(3) 1.0276(3) 0.6554(3) 0.150(5) Uani 1 1 d G . . . .
H39 H 0.5179 1.0607 0.6635 0.180 Uiso 1 1 calc R U . . .
C40 C 0.3769(6) 1.0052(6) 0.5556(4) 0.168(6) Uani 1 1 d . . . . .
H40A H 0.3440 0.9916 0.5491 0.201 Uiso 1 1 calc R U . . .
H40B H 0.4184 0.9774 0.5533 0.201 Uiso 1 1 calc R U . . .
C045 C 0.2278(5) 1.0767(4) 1.0254(3) 0.116(4) Uani 1 1 d . . . . .
H04A H 0.1846 1.0976 1.0188 0.139 Uiso 1 1 calc R U . . .
H04B H 0.2590 1.0891 1.0099 0.139 Uiso 1 1 calc R U . . .
O607 O 0.3891(5) 0.8351(4) 0.5841(3) 0.160(4) Uani 1 1 d . . . . .
N40 N 0.5303(3) 0.7808(4) 0.6225(2) 0.137(4) Uani 1 1 d G . . . .
C41 C 0.5437(3) 0.8053(4) 0.5888(2) 0.144(6) Uani 1 1 d G . . . .
C42 C 0.5640(3) 0.7765(5) 0.5574(2) 0.166(6) Uani 1 1 d G . . . .
H42 H 0.5729 0.7929 0.5349 0.199 Uiso 1 1 calc R U . . .
C43 C 0.5709(3) 0.7230(5) 0.55967(18) 0.149(6) Uani 1 1 d G . . . .
C44 C 0.5575(2) 0.6985(4) 0.59331(19) 0.144(5) Uani 1 1 d G . . . .
C45 C 0.5372(2) 0.7273(4) 0.62470(18) 0.122(4) Uani 1 1 d G . . . .
C46 C 0.5238(3) 0.7028(4) 0.65834(19) 0.118(4) Uani 1 1 d G . . . .
C47 C 0.5307(3) 0.6493(4) 0.6606(3) 0.134(5) Uani 1 1 d G . . . .
C48 C 0.5510(4) 0.6205(4) 0.6292(3) 0.163(6) Uani 1 1 d G . . . .
C49 C 0.5644(3) 0.6450(4) 0.5956(3) 0.170(7) Uani 1 1 d G . . . .
H49 H 0.5780 0.6257 0.5745 0.204 Uiso 1 1 calc R U . . .
N50 N 0.5115(5) 0.6280(6) 0.6935(4) 0.140(5) Uani 1 1 d . . . . .
C51 C 0.5161(7) 0.5783(9) 0.6947(6) 0.145(6) Uani 1 1 d . . . . .
C052 C 0.2186(6) 1.0492(7) 0.8897(5) 0.123(5) Uani 1 1 d . . . . .
C52 C 0.5385(9) 0.5428(8) 0.6687(6) 0.190(8) Uani 1 1 d . . . . .
H52 H 0.5405 0.5076 0.6726 0.228 Uiso 1 1 calc R U . . .
C53 C 0.5572(7) 0.5629(8) 0.6374(6) 0.174(7) Uani 1 1 d . . . . .
C056 C 0.2614(5) 0.8564(4) 0.9074(3) 0.119(4) Uani 1 1 d . . . . .
H05A H 0.2699 0.8189 0.9102 0.179 Uiso 0.5 1 calc R U P . .
H05B H 0.2948 0.8638 0.8912 0.179 Uiso 0.5 1 calc R U P . .
H05C H 0.2204 0.8731 0.8969 0.179 Uiso 0.5 1 calc R U P . .
H05D H 0.2536 0.8849 0.8886 0.179 Uiso 0.5 1 calc R U P . .
H05E H 0.2286 0.8401 0.9077 0.179 Uiso 0.5 1 calc R U P . .
H05F H 0.3030 0.8308 0.9019 0.179 Uiso 0.5 1 calc R U P . .
Cl12 Cl 0.4304(4) 0.7913(4) 0.49034(19) 0.327(4) Uani 1 1 d . . . . .
C062 C 0.4024(5) 0.9031(4) 0.9133(3) 0.129(4) Uani 1 1 d . . . . .
H06A H 0.4101 0.8704 0.9281 0.193 Uiso 0.5 1 calc R U P . .
H06B H 0.4364 0.8993 0.8940 0.193 Uiso 0.5 1 calc R U P . .
H06C H 0.3617 0.9120 0.9025 0.193 Uiso 0.5 1 calc R U P . .
H06D H 0.3953 0.9174 0.8883 0.193 Uiso 0.5 1 calc R U P . .
H06E H 0.3691 0.8885 0.9224 0.193 Uiso 0.5 1 calc R U P . .
H06F H 0.4437 0.8758 0.9139 0.193 Uiso 0.5 1 calc R U P . .
N608 N 0.3669(4) 0.8467(6) 0.6471(3) 0.128(3) Uani 1 1 d . . . . .
H608 H 0.3593 0.8307 0.6677 0.154 Uiso 1 1 calc R U . . .
N54 N 0.4488(4) 0.5492(4) 0.8002(2) 0.167(4) Uani 1 1 d G . . . .
C55 C 0.4703(4) 0.5032(5) 0.7813(2) 0.166(5) Uani 1 1 d G . . . .
C56 C 0.4719(5) 0.4553(4) 0.7998(3) 0.201(8) Uani 1 1 d G . . . .
H56 H 0.4863 0.4245 0.7872 0.241 Uiso 1 1 calc R U . . .
C57 C 0.4520(5) 0.4535(3) 0.8373(3) 0.231(9) Uani 1 1 d G . . . .
C58 C 0.4304(3) 0.4996(3) 0.8562(2) 0.199(8) Uani 1 1 d G . . . .
C59 C 0.4288(3) 0.5475(3) 0.8376(2) 0.171(6) Uani 1 1 d G . . . .
C60 C 0.4073(5) 0.5936(3) 0.8565(3) 0.193(7) Uani 1 1 d G . . . .
C61 C 0.3874(5) 0.5918(4) 0.8940(3) 0.186(7) Uani 1 1 d G . . . .
C62 C 0.3890(5) 0.5439(5) 0.9125(2) 0.175(6) Uani 1 1 d DG . . . .
C63 C 0.4105(5) 0.4978(4) 0.8936(2) 0.212(7) Uani 1 1 d G . . . .
H63 H 0.4116 0.4658 0.9060 0.254 Uiso 1 1 calc R U . . .
C65 C 0.3499(8) 0.6357(6) 0.9453(5) 0.156(6) Uani 1 1 d D . . . .
C66 C 0.3544(8) 0.5855(7) 0.9666(4) 0.202(7) Uani 1 1 d D . . . .
H66 H 0.3415 0.5880 0.9917 0.242 Uiso 1 1 calc R U . . .
C67 C 0.3776(9) 0.5306(8) 0.9528(3) 0.304(15) Uani 1 1 d D . . . .
C69 C 0.2912(6) 0.7589(6) 1.0018(5) 0.121(4) Uani 1 1 d . . . . .
C70 C 0.2867(6) 0.7716(7) 1.0389(4) 0.130(4) Uani 1 1 d . . . . .
H70 H 0.2903 0.7467 1.0587 0.156 Uiso 1 1 calc R U . . .
C71 C 0.2764(5) 0.8246(8) 1.0433(4) 0.119(4) Uani 1 1 d . . . . .
C72 C 0.2682(6) 0.8609(7) 1.0130(4) 0.112(4) Uani 1 1 d . . . . .
C73 C 0.2725(5) 0.8430(6) 0.9769(4) 0.109(4) Uani 1 1 d . . . . .
C74 C 0.2599(5) 0.8775(6) 0.9448(4) 0.100(3) Uani 1 1 d . . . . .
C075 C 0.2353(7) 1.0802(5) 1.0667(4) 0.138(4) Uani 1 1 d . . . . .
H075 H 0.2789 1.0580 1.0728 0.166 Uiso 1 1 calc R U . . .
C75 C 0.2573(5) 0.9149(7) 1.0154(3) 0.106(4) Uani 1 1 d . . . . .
H75 H 0.2551 0.9277 1.0386 0.127 Uiso 1 1 calc R U . . .
C76 C 0.2501(5) 0.9488(6) 0.9853(4) 0.102(4) Uani 1 1 d . . . . .
C77 C 0.2492(5) 0.9306(7) 0.9478(4) 0.097(3) Uani 1 1 d . . . . .
C078 C 0.0903(5) 0.9561(5) 0.9111(3) 0.133(4) Uani 1 1 d . . . . .
H07A H 0.0838 0.9830 0.8913 0.200 Uiso 0.5 1 calc R U P . .
H07B H 0.0582 0.9391 0.9113 0.200 Uiso 0.5 1 calc R U P . .
H07C H 0.1325 0.9305 0.9076 0.200 Uiso 0.5 1 calc R U P . .
H07D H 0.0992 0.9187 0.9155 0.200 Uiso 0.5 1 calc R U P . .
H07E H 0.1248 0.9627 0.8955 0.200 Uiso 0.5 1 calc R U P . .
H07F H 0.0505 0.9713 0.8992 0.200 Uiso 0.5 1 calc R U P . .
C79 C 0.2285(5) 1.0142(7) 0.9223(4) 0.103(4) Uani 1 1 d . . . . .
C80 C 0.2297(5) 1.0359(5) 0.9581(5) 0.106(4) Uani 1 1 d . . . . .
H80 H 0.2239 1.0717 0.9591 0.128 Uiso 1 1 calc R U . . .
C81 C 0.2390(6) 1.0047(7) 0.9888(4) 0.111(4) Uani 1 1 d . . . . .
N612 N 0.1241(5) 0.8096(7) 1.0055(4) 0.136(4) Uani 1 1 d . . . . .
H612 H 0.1329 0.8004 0.9830 0.163 Uiso 1 1 calc R U . . .
N82 N 0.2002(4) 1.0158(3) 0.7981(2) 0.145(4) Uani 1 1 d G . . . .
C83 C 0.2026(3) 1.0511(4) 0.8233(2) 0.124(4) Uani 1 1 d G . . . .
C84 C 0.1984(4) 1.1025(4) 0.8112(3) 0.117(4) Uani 1 1 d G . . . .
H84 H 0.2000 1.1261 0.8280 0.141 Uiso 1 1 calc R U . . .
C85 C 0.1918(4) 1.1187(3) 0.7739(3) 0.160(6) Uani 1 1 d G . . . .
C86 C 0.1894(3) 1.0835(3) 0.7488(2) 0.208(8) Uani 1 1 d G . . . .
C87 C 0.1936(3) 1.0320(3) 0.7609(2) 0.213(8) Uani 1 1 d G . . . .
C88 C 0.1912(5) 0.9968(4) 0.7357(3) 0.43(2) Uani 1 1 d G . . . .
C89 C 0.1846(6) 1.0130(5) 0.6984(3) 0.206(7) Uani 1 1 d G . . . .
C90 C 0.1804(6) 1.0644(6) 0.6863(2) 0.196(8) Uani 1 1 d G . . . .
C91 C 0.1828(5) 1.0997(4) 0.7115(2) 0.49(3) Uani 1 1 d G . . . .
H91 H 0.1800 1.1341 0.7034 0.585 Uiso 1 1 calc R U . . .
C093 C 0.4980(5) 0.7345(5) 0.6937(3) 0.137(4) Uani 1 1 d . . . . .
H09A H 0.4958 0.7706 0.6882 0.206 Uiso 0.5 1 calc R U P . .
H09B H 0.5266 0.7193 0.7132 0.206 Uiso 0.5 1 calc R U P . .
H09C H 0.4556 0.7332 0.7016 0.206 Uiso 0.5 1 calc R U P . .
H09D H 0.4895 0.7115 0.7138 0.206 Uiso 0.5 1 calc R U P . .
H09E H 0.4588 0.7628 0.6888 0.206 Uiso 0.5 1 calc R U P . .
H09F H 0.5297 0.7489 0.7003 0.206 Uiso 0.5 1 calc R U P . .
C93 C 0.2011(7) 0.9855(9) 0.6408(6) 0.148(5) Uani 1 1 d . . . . .
C94 C 0.2005(6) 1.0364(10) 0.6254(4) 0.150(5) Uani 1 1 d . . . . .
H94 H 0.2056 1.0435 0.6000 0.180 Uiso 1 1 calc R U . . .
C95 C 0.1921(8) 1.0740(9) 0.6499(7) 0.185(8) Uani 1 1 d . . . . .
C096 C 0.3409(5) 0.7133(5) 0.7327(3) 0.146(5) Uani 1 1 d . . . . .
H09G H 0.3458 0.7469 0.7251 0.218 Uiso 0.5 1 calc R U P . .
H09H H 0.3723 0.6948 0.7501 0.218 Uiso 0.5 1 calc R U P . .
H09I H 0.2982 0.7185 0.7442 0.218 Uiso 0.5 1 calc R U P . .
H09J H 0.3317 0.6933 0.7545 0.218 Uiso 0.5 1 calc R U P . .
H09K H 0.3053 0.7453 0.7295 0.218 Uiso 0.5 1 calc R U P . .
H09L H 0.3793 0.7216 0.7354 0.218 Uiso 0.5 1 calc R U P . .
C97 C 0.2118(8) 0.8484(11) 0.6176(6) 0.155(7) Uani 1 1 d . . . . .
C98 C 0.2239(8) 0.8388(10) 0.5805(5) 0.198(8) Uani 1 1 d . . . . .
H98 H 0.2296 0.8644 0.5629 0.238 Uiso 1 1 calc R U . . .
C99 C 0.2272(8) 0.7906(11) 0.5709(6) 0.157(7) Uani 1 1 d . . . . .
C100 C 0.2194(7) 0.7510(9) 0.5954(7) 0.153(6) Uani 1 1 d . . . . .
C101 C 0.2102(6) 0.7601(9) 0.6341(6) 0.125(5) Uani 1 1 d . . . . .
C102 C 0.2017(6) 0.7238(9) 0.6609(5) 0.129(5) Uani 1 1 d . . . . .
C103 C 0.2219(5) 0.6957(11) 0.5883(5) 0.161(7) Uani 1 1 d . . . . .
H103 H 0.2305 0.6860 0.5639 0.193 Uiso 1 1 calc R U . . .
C104 C 0.2126(8) 0.6579(10) 0.6151(7) 0.179(9) Uani 1 1 d . . . . .
C105 C 0.2039(7) 0.6694(11) 0.6540(6) 0.157(8) Uani 1 1 d . . . . .
C107 C 0.1973(7) 0.5894(10) 0.6677(6) 0.154(7) Uani 1 1 d . . . . .
C108 C 0.2080(8) 0.5727(8) 0.6335(7) 0.179(7) Uani 1 1 d . . . . .
H108 H 0.2099 0.5386 0.6295 0.215 Uiso 1 1 calc R U . . .
C109 C 0.2160(8) 0.6051(10) 0.6052(7) 0.163(7) Uani 1 1 d . . . . .
C110 C 0.1445(9) 0.5501(10) 0.7613(7) 0.187(8) Uani 1 1 d . . . . .
C111 C 0.1537(9) 0.4922(9) 0.7713(7) 0.191(7) Uani 1 1 d . . . . .
H111 H 0.1758 0.4683 0.7537 0.229 Uiso 1 1 calc R U . . .
C112 C 0.1326(14) 0.4724(10) 0.8036(8) 0.265(13) Uani 1 1 d . . . . .
H112 H 0.1357 0.4369 0.8062 0.318 Uiso 1 1 calc R U . . .
C113 C 0.1072(10) 0.5031(8) 0.8319(6) 0.210(8) Uani 1 1 d . . . . .
H113 H 0.0931 0.4885 0.8539 0.253 Uiso 1 1 calc R U . . .
C114 C 0.1011(8) 0.5596(9) 0.8292(7) 0.180(7) Uani 1 1 d . . . . .
C115 C 0.1178(8) 0.5804(7) 0.7933(7) 0.159(6) Uani 1 1 d . . . . .
N116 N 0.1060(5) 0.6345(6) 0.7835(3) 0.146(4) Uani 1 1 d . . . . .
C117 C 0.0826(6) 0.6664(7) 0.8122(5) 0.129(4) Uani 1 1 d . . . . .
C118 C 0.0695(7) 0.6496(7) 0.8490(5) 0.149(5) Uani 1 1 d . . . . .
H118 H 0.0544 0.6735 0.8675 0.178 Uiso 1 1 calc R U . . .
C119 C 0.0795(8) 0.5978(9) 0.8564(5) 0.152(5) Uani 1 1 d . . . . .
C120 C 0.03783(14) 0.7889(3) 0.74679(18) 0.134(5) Uani 1 1 d G . . . .
C121 C 0.0309(2) 0.8367(3) 0.7614(2) 0.150(5) Uani 1 1 d G . . . .
H121 H 0.0311 0.8385 0.7868 0.179 Uiso 1 1 calc R U . . .
C122 C 0.0236(3) 0.8817(3) 0.7379(3) 0.163(6) Uani 1 1 d G . . . .
H122 H 0.0189 0.9137 0.7477 0.195 Uiso 1 1 calc R U . . .
C123 C 0.0232(3) 0.8790(3) 0.6999(3) 0.193(8) Uani 1 1 d G . . . .
H123 H 0.0183 0.9091 0.6842 0.232 Uiso 1 1 calc R U . . .
C124 C 0.03015(19) 0.8312(3) 0.6853(2) 0.180(8) Uani 1 1 d G . . . .
C125 C 0.03746(14) 0.7861(3) 0.70875(17) 0.158(7) Uani 1 1 d G . . . .
N126 N 0.0444(2) 0.7383(3) 0.6942(2) 0.147(4) Uani 1 1 d G . . . .
C127 C 0.0440(3) 0.7356(4) 0.6562(2) 0.171(7) Uani 1 1 d G . . . .
C128 C 0.0367(3) 0.7806(5) 0.63269(17) 0.178(8) Uani 1 1 d G . . . .
H128 H 0.0365 0.7788 0.6072 0.214 Uiso 1 1 calc R U . . .
C129 C 0.0298(2) 0.8284(4) 0.64727(19) 0.192(9) Uani 1 1 d G . . . .
C130 C -0.0896(3) 0.7299(3) 0.7999(2) 0.152(6) Uani 1 1 d G . . . .
C131 C -0.0921(3) 0.7347(5) 0.8378(2) 0.182(6) Uani 1 1 d G . . . .
H131 H -0.0815 0.7047 0.8539 0.218 Uiso 1 1 calc R U . . .
C132 C -0.1102(3) 0.7844(5) 0.85177(17) 0.197(9) Uani 1 1 d G . . . .
H132 H -0.1119 0.7876 0.8772 0.237 Uiso 1 1 calc R U . . .
C133 C -0.1260(3) 0.8294(4) 0.8278(2) 0.197(8) Uani 1 1 d G . . . .
H133 H -0.1381 0.8626 0.8371 0.236 Uiso 1 1 calc R U . . .
C134 C -0.12356(19) 0.8246(3) 0.78979(19) 0.164(7) Uani 1 1 d G . . . .
C135 C -0.10538(19) 0.7749(3) 0.77584(18) 0.151(6) Uani 1 1 d G . . . .
N136 N -0.10295(18) 0.7701(3) 0.73787(18) 0.134(4) Uani 1 1 d G . . . .
C137 C -0.11870(14) 0.8150(3) 0.71385(18) 0.139(5) Uani 1 1 d G . . . .
C138 C -0.13688(16) 0.8647(3) 0.7278(2) 0.148(5) Uani 1 1 d G . . . .
H138 H -0.1474 0.8948 0.7117 0.178 Uiso 1 1 calc R U . . .
C139 C -0.13931(19) 0.8695(3) 0.7658(2) 0.153(6) Uani 1 1 d G . . . .
C141 C 0.4362(6) 0.8724(8) 1.0263(6) 0.126(4) Uani 1 1 d . . . . .
C142 C 0.4389(7) 0.9095(9) 1.0514(5) 0.142(5) Uani 1 1 d . . . . .
H142 H 0.4473 0.8996 1.0761 0.170 Uiso 1 1 calc R U . . .
C143 C 0.4289(6) 0.9585(9) 1.0378(5) 0.126(5) Uani 1 1 d . . . . .
C144 C 0.4138(6) 0.9761(7) 0.9997(4) 0.107(4) Uani 1 1 d . . . . .
C145 C 0.4132(6) 0.9345(7) 0.9765(5) 0.109(4) Uani 1 1 d . . . . .
C146 C 0.4010(5) 0.9485(6) 0.9387(4) 0.099(3) Uani 1 1 d . . . . .
C147 C 0.4034(5) 1.0257(7) 0.9845(4) 0.118(4) Uani 1 1 d . . . . .
H147 H 0.4059 1.0513 0.9993 0.141 Uiso 1 1 calc R U . . .
C148 C 0.3890(5) 1.0401(7) 0.9478(4) 0.105(3) Uani 1 1 d . . . . .
C149 C 0.3900(5) 0.9991(6) 0.9237(4) 0.098(3) Uani 1 1 d . . . . .
C151 C 0.3697(5) 1.0593(7) 0.8737(4) 0.104(4) Uani 1 1 d . . . . .
C152 C 0.3695(5) 1.1021(5) 0.8942(4) 0.120(4) Uani 1 1 d . . . . .
H152 H 0.3641 1.1354 0.8826 0.144 Uiso 1 1 calc R U . . .
C153 C 0.3776(6) 1.0929(7) 0.9310(4) 0.114(4) Uani 1 1 d . . . . .
C155 C 0.3552(7) 1.0956(7) 0.7704(5) 0.145(5) Uani 1 1 d . . . . .
C156 C 0.3527(6) 1.1325(6) 0.7428(5) 0.151(5) Uani 1 1 d . . . . .
H156 H 0.3501 1.1661 0.7488 0.181 Uiso 1 1 calc R U . . .
C157 C 0.3538(7) 1.1237(8) 0.7070(6) 0.152(5) Uani 1 1 d . . . . .
C158 C 0.3579(6) 1.0684(8) 0.6997(5) 0.138(4) Uani 1 1 d . . . . .
C159 C 0.3594(6) 1.0324(7) 0.7309(5) 0.126(4) Uani 1 1 d . . . . .
C160 C 0.3630(6) 0.9780(7) 0.7260(4) 0.125(4) Uani 1 1 d . . . . .
C161 C 0.3592(8) 1.0530(8) 0.6644(4) 0.161(6) Uani 1 1 d . . . . .
H161 H 0.3573 1.0774 0.6443 0.194 Uiso 1 1 calc R U . . .
C162 C 0.3633(6) 1.0028(9) 0.6583(4) 0.134(5) Uani 1 1 d . . . . .
C163 C 0.3631(6) 0.9635(8) 0.6883(4) 0.131(4) Uani 1 1 d . . . . .
C164 C 0.2024(5) 0.7220(5) 0.8963(3) 0.135(4) Uani 1 1 d . . . . .
H16A H 0.1904 0.7510 0.9122 0.202 Uiso 0.5 1 calc R U P . .
H16B H 0.1735 0.7302 0.8768 0.202 Uiso 0.5 1 calc R U P . .
H16C H 0.2458 0.7161 0.8859 0.202 Uiso 0.5 1 calc R U P . .
H16D H 0.2160 0.7139 0.8710 0.202 Uiso 0.5 1 calc R U P . .
H16E H 0.2329 0.7347 0.9064 0.202 Uiso 0.5 1 calc R U P . .
H16F H 0.1606 0.7488 0.8973 0.202 Uiso 0.5 1 calc R U P . .
C165 C 0.3675(6) 0.9002(8) 0.6484(5) 0.128(5) Uani 1 1 d . . . . .
C166 C 0.3685(6) 0.9331(9) 0.6171(4) 0.130(5) Uani 1 1 d . . . . .
H166 H 0.3706 0.9212 0.5936 0.156 Uiso 1 1 calc R U . . .
C167 C 0.3666(6) 0.9829(9) 0.6212(4) 0.136(5) Uani 1 1 d . . . . .
C169 C 0.3747(6) 0.7656(10) 0.6228(5) 0.146(7) Uani 1 1 d . . . . .
C170 C 0.3896(7) 0.7331(8) 0.5936(5) 0.163(6) Uani 1 1 d . . . . .
H170 H 0.4000 0.7467 0.5703 0.196 Uiso 1 1 calc R U . . .
C171 C 0.3901(7) 0.6818(9) 0.5972(5) 0.149(6) Uani 1 1 d . . . . .
C172 C 0.3762(6) 0.6616(10) 0.6325(6) 0.146(6) Uani 1 1 d . . . . .
C173 C 0.3625(6) 0.7003(10) 0.6623(5) 0.128(6) Uani 1 1 d . . . . .
C174 C 0.3509(5) 0.6805(8) 0.6986(6) 0.133(5) Uani 1 1 d . . . . .
C175 C 0.3763(7) 0.6114(10) 0.6410(6) 0.153(6) Uani 1 1 d . . . . .
H175 H 0.3876 0.5885 0.6219 0.184 Uiso 1 1 calc R U . . .
C176 C 0.3606(7) 0.5913(8) 0.6765(6) 0.134(5) Uani 1 1 d . . . . .
C177 C 0.3450(6) 0.6298(8) 0.7063(5) 0.131(5) Uani 1 1 d . . . . .
C179 C 0.3228(7) 0.5633(8) 0.7492(6) 0.148(5) Uani 1 1 d . . . . .
C180 C 0.3381(8) 0.5248(6) 0.7209(6) 0.161(6) Uani 1 1 d . . . . .
H180 H 0.3346 0.4914 0.7264 0.193 Uiso 1 1 calc R U . . .
C181 C 0.3578(8) 0.5397(9) 0.6860(7) 0.153(6) Uani 1 1 d . . . . .
C183 C 0.2543(8) 0.5805(8) 0.8461(6) 0.159(5) Uani 1 1 d . . . . .
C184 C 0.2539(8) 0.5328(7) 0.8634(5) 0.187(7) Uani 1 1 d . . . . .
H184 H 0.2694 0.5012 0.8517 0.225 Uiso 1 1 calc R U . . .
C185 C 0.2273(13) 0.5361(13) 0.9013(9) 0.289(15) Uani 1 1 d . . . . .
C186 C 0.2133(10) 0.5821(9) 0.9220(7) 0.195(9) Uani 1 1 d . . . . .
C187 C 0.2148(8) 0.6262(8) 0.9006(6) 0.163(6) Uani 1 1 d . . . . .
C188 C 0.1987(7) 0.6745(7) 0.9179(5) 0.135(4) Uani 1 1 d . . . . .
C189 C 0.1919(12) 0.5805(8) 0.9585(6) 0.244(11) Uani 1 1 d . . . . .
H189 H 0.1866 0.5501 0.9705 0.293 Uiso 1 1 calc R U . . .
C190 C 0.1789(9) 0.6248(10) 0.9758(5) 0.228(9) Uani 1 1 d D . . . .
C191 C 0.1772(7) 0.6732(7) 0.9564(5) 0.164(6) Uani 1 1 d D . . . .
C193 C 0.1446(7) 0.7177(8) 1.0105(5) 0.167(6) Uani 1 1 d D . . . .
C194 C 0.1440(8) 0.6718(9) 1.0317(4) 0.211(8) Uani 1 1 d D . . . .
H194 H 0.1314 0.6724 1.0569 0.253 Uiso 1 1 calc R U . . .
C195 C 0.1626(10) 0.6258(9) 1.0137(6) 0.263(11) Uani 1 1 d D . . . .
C196 C 0.3653(6) 0.9396(5) 0.7575(3) 0.148(5) Uani 1 1 d . . . . .
H19A H 0.3681 0.9063 0.7486 0.223 Uiso 0.5 1 calc R U P . .
H19B H 0.3268 0.9520 0.7735 0.223 Uiso 0.5 1 calc R U P . .
H19C H 0.4024 0.9354 0.7709 0.223 Uiso 0.5 1 calc R U P . .
H19D H 0.3634 0.9561 0.7801 0.223 Uiso 0.5 1 calc R U P . .
H19E H 0.4047 0.9104 0.7552 0.223 Uiso 0.5 1 calc R U P . .
H19F H 0.3291 0.9271 0.7577 0.223 Uiso 0.5 1 calc R U P . .
C197 C 0.1108(6) 0.8622(9) 1.0114(5) 0.126(5) Uani 1 1 d . . . . .
C198 C 0.1044(6) 0.8807(8) 1.0470(4) 0.147(5) Uani 1 1 d . . . . .
H198 H 0.1080 0.8578 1.0681 0.177 Uiso 1 1 calc R U . . .
C199 C 0.0918(6) 0.9373(9) 1.0496(5) 0.134(5) Uani 1 1 d . . . . .
C200 C 0.0867(6) 0.9702(8) 1.0163(5) 0.124(4) Uani 1 1 d . . . . .
C201 C 0.0910(5) 0.9491(7) 0.9812(4) 0.111(4) Uani 1 1 d . . . . .
C202 C 0.0844(5) 0.9815(8) 0.9488(4) 0.115(4) Uani 1 1 d . . . . .
C203 C 0.0740(6) 1.0250(9) 1.0176(5) 0.131(5) Uani 1 1 d . . . . .
H203 H 0.0702 1.0393 1.0405 0.158 Uiso 1 1 calc R U . . .
C204 C 0.0670(6) 1.0583(8) 0.9854(5) 0.114(4) Uani 1 1 d . . . . .
C205 C 0.0702(5) 1.0368(7) 0.9509(5) 0.112(4) Uani 1 1 d . . . . .
C206 C 0.2267(5) 1.1381(5) 1.0724(3) 0.155(5) Uani 1 1 d . . . . .
H20G H 0.2592 1.1485 1.0572 0.233 Uiso 1 1 calc R U . . .
H20H H 0.2309 1.1420 1.0980 0.233 Uiso 1 1 calc R U . . .
H20I H 0.1847 1.1601 1.0655 0.233 Uiso 1 1 calc R U . . .
C207 C 0.0559(6) 1.1153(8) 0.9196(5) 0.117(4) Uani 1 1 d . . . . .
C208 C 0.0492(5) 1.1408(6) 0.9531(5) 0.134(5) Uani 1 1 d . . . . .
H208 H 0.0405 1.1771 0.9527 0.160 Uiso 1 1 calc R U . . .
C209 C 0.0556(6) 1.1113(8) 0.9861(4) 0.118(5) Uani 1 1 d . . . . .
C213 C 0.1851(7) 1.0617(5) 1.0918(4) 0.175(5) Uani 1 1 d . . . . .
H21A H 0.1922 1.0251 1.0885 0.262 Uiso 1 1 calc R U . . .
H21B H 0.1424 1.0824 1.0852 0.262 Uiso 1 1 calc R U . . .
H21C H 0.1896 1.0661 1.1172 0.262 Uiso 1 1 calc R U . . .
O609 O 0.2278(7) 0.4900(5) 0.9189(3) 0.246(6) Uani 1 1 d . . . . .
O611 O 0.1125(6) 0.7722(5) 1.0632(3) 0.191(6) Uani 1 1 d . . . . .
C222 C 0.1849(7) 1.2100(6) 0.7863(4) 0.172(5) Uani 1 1 d . . . . .
H22A H 0.2294 1.2041 0.7912 0.207 Uiso 1 1 calc R U . . .
H22B H 0.1606 1.2075 0.8097 0.207 Uiso 1 1 calc R U . . .
C230 C 0.3986(8) 0.6467(5) 0.8336(4) 0.194(6) Uani 1 1 d . . . . .
H23A H 0.3828 0.6753 0.8498 0.291 Uiso 0.5 1 calc R U P . .
H23B H 0.3682 0.6511 0.8152 0.291 Uiso 0.5 1 calc R U P . .
H23C H 0.4394 0.6466 0.8215 0.291 Uiso 0.5 1 calc R U P . .
H23D H 0.4108 0.6400 0.8079 0.291 Uiso 0.5 1 calc R U P . .
H23E H 0.4254 0.6642 0.8425 0.291 Uiso 0.5 1 calc R U P . .
H23F H 0.3542 0.6688 0.8362 0.291 Uiso 0.5 1 calc R U P . .
C232 C 0.0884(6) 0.9265(6) 1.1156(4) 0.150(5) Uani 1 1 d . . . . .
H23G H 0.1253 0.8946 1.1132 0.180 Uiso 1 1 calc R U . . .
H23H H 0.0498 0.9163 1.1192 0.180 Uiso 1 1 calc R U . . .
C246 C 0.3101(7) 0.6981(6) 0.9949(6) 0.145(5) Uani 1 1 d . . . . .
C267 C 0.2833(8) 0.8422(6) 1.1429(4) 0.152(5) Uani 1 1 d . . . . .
H267 H 0.2421 0.8711 1.1456 0.183 Uiso 1 1 calc R U . . .
C270 C 0.4945(9) 0.5126(9) 0.7414(6) 0.178(8) Uani 1 1 d . . . . .
C272 C 0.0472(7) 1.1510(9) 0.8846(5) 0.143(6) Uani 1 1 d . . . . .
C273 C 0.3902(9) 1.0880(8) 1.1011(4) 0.185(6) Uani 1 1 d . . . . .
H27A H 0.3836 1.0914 1.0751 0.278 Uiso 1 1 calc R U . . .
H27B H 0.3967 1.1194 1.1081 0.278 Uiso 1 1 calc R U . . .
H27C H 0.3531 1.0833 1.1151 0.278 Uiso 1 1 calc R U . . .
C276 C 0.4188(8) 0.6610(6) 0.5362(4) 0.210(7) Uani 1 1 d . . . . .
H27D H 0.4431 0.6853 0.5355 0.252 Uiso 1 1 calc R U . . .
H27E H 0.3802 0.6774 0.5228 0.252 Uiso 1 1 calc R U . . .
C277 C 0.3023(9) 0.5426(8) 0.7841(6) 0.157(6) Uani 1 1 d . . . . .
C279 C 0.2371(11) 0.4378(7) 0.9018(5) 0.278(10) Uani 1 1 d D . . . .
H27F H 0.2823 0.4221 0.8936 0.333 Uiso 1 1 calc R U . . .
H27G H 0.2121 0.4448 0.8801 0.333 Uiso 1 1 calc R U . . .
C284 C -0.0245(7) 1.1778(5) 1.0849(3) 0.166(5) Uani 1 1 d . . . . .
H28A H -0.0133 1.1404 1.0833 0.248 Uiso 1 1 calc R U . . .
H28B H -0.0647 1.1954 1.0739 0.248 Uiso 1 1 calc R U . . .
H28C H -0.0287 1.1858 1.1105 0.248 Uiso 1 1 calc R U . . .
C289 C 0.1243(8) 0.7720(7) 1.0320(7) 0.155(6) Uani 1 1 d . . . . .
C291 C 0.4430(6) 0.9933(7) 1.0958(3) 0.162(5) Uani 1 1 d . . . . .
H29A H 0.4845 0.9660 1.0984 0.194 Uiso 1 1 calc R U . . .
H29B H 0.4102 0.9822 1.1105 0.194 Uiso 1 1 calc R U . . .
C295 C 0.2105(8) 0.9425(9) 0.6138(7) 0.162(7) Uani 1 1 d . . . . .
C299 C 0.0435(8) 0.6853(10) 0.6436(6) 0.166(7) Uani 1 1 d . . . . .
C302 C 0.2057(15) 1.2612(9) 0.7352(7) 0.340(14) Uani 1 1 d . . . . .
H30A H 0.1984 1.2937 0.7202 0.510 Uiso 1 1 calc R U . . .
H30B H 0.2056 1.2337 0.7201 0.510 Uiso 1 1 calc R U . . .
H30C H 0.2467 1.2519 0.7457 0.510 Uiso 1 1 calc R U . . .
C308 C 0.0938(9) 0.9533(9) 1.1480(5) 0.198(7) Uani 1 1 d . . . . .
H308 H 0.1368 0.9571 1.1455 0.238 Uiso 1 1 calc R U . . .
C311 C -0.1757(10) 0.9656(7) 0.7535(6) 0.217(8) Uani 1 1 d . . . . .
H31A H -0.2067 0.9638 0.7367 0.260 Uiso 1 1 calc R U . . .
H31B H -0.1386 0.9712 0.7393 0.260 Uiso 1 1 calc R U . . .
O707 O 0.0550(5) 0.6780(6) 0.6108(3) 0.230(6) Uani 1 1 d . . . . .
C319 C 0.0367(9) 0.6082(7) 0.9206(5) 0.223(8) Uani 1 1 d . . . . .
H31C H -0.0060 0.6304 0.9139 0.267 Uiso 1 1 calc R U . . .
H31D H 0.0616 0.6308 0.9244 0.267 Uiso 1 1 calc R U . . .
C325 C 0.0110(7) 1.2571(6) 1.0664(4) 0.196(6) Uani 1 1 d . . . . .
H32A H 0.0455 1.2677 1.0538 0.294 Uiso 1 1 calc R U . . .
H32B H 0.0057 1.2659 1.0918 0.294 Uiso 1 1 calc R U . . .
H32C H -0.0283 1.2751 1.0545 0.294 Uiso 1 1 calc R U . . .
C326 C 0.4446(9) 1.0445(8) 1.1084(5) 0.164(6) Uani 1 1 d . . . . .
H326 H 0.4816 1.0517 1.0946 0.197 Uiso 1 1 calc R U . . .
C327 C -0.1226(8) 0.8112(10) 0.6735(5) 0.145(8) Uani 1 1 d . . . . .
C328 C 0.1852(8) 0.5529(10) 0.6976(7) 0.175(8) Uani 1 1 d . . . . .
C331 C 0.4530(7) 0.7307(6) 1.0318(4) 0.197(6) Uani 1 1 d . . . . .
H33A H 0.4469 0.7111 1.0125 0.296 Uiso 0.5 1 calc R U P . .
H33B H 0.4230 0.7295 1.0526 0.296 Uiso 0.5 1 calc R U P . .
H33C H 0.4963 0.7155 1.0394 0.296 Uiso 0.5 1 calc R U P . .
H33D H 0.4639 0.7263 1.0572 0.296 Uiso 0.5 1 calc R U P . .
H33E H 0.4878 0.7079 1.0170 0.296 Uiso 0.5 1 calc R U P . .
H33F H 0.4145 0.7219 1.0303 0.296 Uiso 0.5 1 calc R U P . .
C336 C 0.4957(12) 0.3852(12) 1.0458(11) 1.08(7) Uani 1 1 d D . . . .
H33G H 0.4758 0.3640 1.0620 1.616 Uiso 1 1 calc R U . . .
H33H H 0.5051 0.4100 1.0599 1.616 Uiso 1 1 calc R U . . .
H33I H 0.5350 0.3629 1.0340 1.616 Uiso 1 1 calc R U . . .
C339 C 0.0461(10) 1.0075(10) 1.1515(4) 0.258(10) Uani 1 1 d . . . . .
H33G H 0.0556 1.0234 1.1719 0.386 Uiso 1 1 calc R U . . .
H33H H 0.0033 1.0053 1.1558 0.386 Uiso 1 1 calc R U . . .
H33I H 0.0487 1.0286 1.1291 0.386 Uiso 1 1 calc R U . . .
C340 C -0.0573(9) 0.6331(10) 0.7968(6) 0.169(7) Uani 1 1 d . . . . .
O753 O 0.5868(12) 0.6816(8) 0.9098(6) 0.434(15) Uani 1 1 d . . . . .
C343 C 0.3727(11) 1.2078(7) 0.9791(5) 0.228(9) Uani 1 1 d . . . . .
H343 H 0.4183 1.1973 0.9843 0.274 Uiso 1 1 calc R U . . .
C350 C -0.2090(13) 1.0114(8) 0.7846(7) 0.226(9) Uani 1 1 d . . . . .
H350 H -0.1741 1.0095 0.8001 0.271 Uiso 1 1 calc R U . . .
C356 C 0.0295(6) 1.1564(6) 0.8207(4) 0.176(5) Uani 1 1 d . . . . .
H35A H 0.0249 1.1350 0.8020 0.264 Uiso 0.5 1 calc R U P . .
H35B H 0.0659 1.1681 0.8137 0.264 Uiso 0.5 1 calc R U P . .
H35C H -0.0089 1.1865 0.8232 0.264 Uiso 0.5 1 calc R U P . .
H35D H 0.0297 1.1914 0.8239 0.264 Uiso 0.5 1 calc R U P . .
H35E H -0.0113 1.1583 0.8122 0.264 Uiso 0.5 1 calc R U P . .
H35F H 0.0635 1.1399 0.8028 0.264 Uiso 0.5 1 calc R U P . .
C358 C 0.1947(8) 1.1376(8) 0.5980(6) 0.209(7) Uani 1 1 d . . . . .
H35G H 0.1623 1.1308 0.5846 0.251 Uiso 1 1 calc R U . . .
H35H H 0.2374 1.1183 0.5875 0.251 Uiso 1 1 calc R U . . .
C359 C 0.3949(15) 0.317(2) 0.8675(18) 0.95(9) Uani 1 1 d D . . . .
H35I H 0.3691 0.3461 0.8816 1.430 Uiso 1 1 calc R U . . .
H35J H 0.3885 0.2850 0.8783 1.430 Uiso 1 1 calc R U . . .
H35K H 0.3823 0.3229 0.8424 1.430 Uiso 1 1 calc R U . . .
C360 C -0.1116(6) 0.7516(6) 0.6285(4) 0.202(6) Uani 1 1 d . . . . .
H36A H -0.1002 0.7146 0.6249 0.302 Uiso 0.5 1 calc R U P . .
H36B H -0.0828 0.7661 0.6131 0.302 Uiso 0.5 1 calc R U P . .
H36C H -0.1551 0.7694 0.6219 0.302 Uiso 0.5 1 calc R U P . .
H36D H -0.1252 0.7855 0.6151 0.302 Uiso 0.5 1 calc R U P . .
H36E H -0.1426 0.7340 0.6268 0.302 Uiso 0.5 1 calc R U P . .
H36F H -0.0703 0.7307 0.6180 0.302 Uiso 0.5 1 calc R U P . .
C361 C 0.400(3) 0.5804(17) 0.5155(10) 0.60(4) Uani 1 1 d . . . . .
H36G H 0.3857 0.5713 0.5402 0.897 Uiso 1 1 calc R U . . .
H36H H 0.4094 0.5506 0.5006 0.897 Uiso 1 1 calc R U . . .
H36I H 0.3668 0.6097 0.5050 0.897 Uiso 1 1 calc R U . . .
OS1 O 0.6511(15) 0.3171(8) 0.8782(6) 0.53(2) Uani 1 1 d . . . . .
C364 C 0.3780(10) 1.0533(10) 0.5290(4) 0.230(10) Uani 1 1 d . . . . .
H364 H 0.3333 1.0772 0.5287 0.276 Uiso 1 1 calc R U . . .
C368 C 0.3379(7) 0.8679(6) 1.1346(4) 0.189(6) Uani 1 1 d . . . . .
H36J H 0.3295 0.8909 1.1126 0.283 Uiso 1 1 calc R U . . .
H36K H 0.3788 0.8407 1.1311 0.283 Uiso 1 1 calc R U . . .
H36L H 0.3387 0.8879 1.1551 0.283 Uiso 1 1 calc R U . . .
C369 C 0.4589(6) 1.0363(6) 1.1496(3) 0.180(6) Uani 1 1 d . . . . .
H36M H 0.4975 1.0068 1.1529 0.270 Uiso 1 1 calc R U . . .
H36N H 0.4233 1.0296 1.1641 0.270 Uiso 1 1 calc R U . . .
H36O H 0.4647 1.0675 1.1574 0.270 Uiso 1 1 calc R U . . .
C371 C 0.4604(10) 0.7422(7) 0.9296(5) 0.267(9) Uani 1 1 d . . . . .
H37A H 0.4479 0.7132 0.9410 0.400 Uiso 0.5 1 calc R U P . .
H37B H 0.4475 0.7491 0.9046 0.400 Uiso 0.5 1 calc R U P . .
H37C H 0.4397 0.7731 0.9432 0.400 Uiso 0.5 1 calc R U P . .
H37D H 0.4422 0.7771 0.9182 0.400 Uiso 0.5 1 calc R U P . .
H37E H 0.4425 0.7412 0.9547 0.400 Uiso 0.5 1 calc R U P . .
H37F H 0.4503 0.7172 0.9160 0.400 Uiso 0.5 1 calc R U P . .
C373 C 0.2373(10) 0.8161(9) 0.5051(6) 0.266(11) Uani 1 1 d D . . . .
H37A H 0.2804 0.8185 0.4999 0.319 Uiso 1 1 calc R U . . .
H37B H 0.2073 0.8506 0.5109 0.319 Uiso 1 1 calc R U . . .
C380 C 0.1605(8) 0.2141(7) 0.9207(6) 0.194(6) Uani 1 1 d . . . . .
H380 H 0.1423 0.1879 0.9138 0.233 Uiso 1 1 calc R U . . .
C382 C 0.5521(8) 0.7889(5) 0.9021(5) 0.239(8) Uani 1 1 d . . . . .
H38A H 0.5961 0.7885 0.8985 0.359 Uiso 0.5 1 calc R U P . .
H38B H 0.5269 0.8188 0.9157 0.359 Uiso 0.5 1 calc R U P . .
H38C H 0.5350 0.7913 0.8784 0.359 Uiso 0.5 1 calc R U P . .
H38D H 0.5092 0.8105 0.8965 0.359 Uiso 0.5 1 calc R U P . .
H38E H 0.5784 0.7803 0.8794 0.359 Uiso 0.5 1 calc R U P . .
H38F H 0.5703 0.8078 0.9167 0.359 Uiso 0.5 1 calc R U P . .
C385 C 0.1688(12) 1.3069(8) 0.7926(6) 0.319(13) Uani 1 1 d . . . . .
H38A H 0.1450 1.3059 0.8160 0.479 Uiso 1 1 calc R U . . .
H38B H 0.1559 1.3423 0.7816 0.479 Uiso 1 1 calc R U . . .
H38C H 0.2142 1.2952 0.7962 0.479 Uiso 1 1 calc R U . . .
C386 C 0.4348(11) 0.8471(12) 0.5040(4) 0.257(11) Uani 1 1 d . . . . .
H386 H 0.4504 0.8424 0.5289 0.308 Uiso 1 1 calc R U . . .
C387 C 0.3757(14) 1.1985(8) 0.6798(4) 0.265(13) Uani 1 1 d . . . . .
H38D H 0.3386 1.2278 0.6878 0.318 Uiso 1 1 calc R U . . .
H38E H 0.4069 1.1906 0.6985 0.318 Uiso 1 1 calc R U . . .
C389 C 0.0893(8) 0.9212(6) 1.1849(4) 0.203(7) Uani 1 1 d . . . . .
H38F H 0.1191 0.8860 1.1832 0.304 Uiso 1 1 calc R U . . .
H38G H 0.0462 0.9200 1.1897 0.304 Uiso 1 1 calc R U . . .
H38H H 0.0999 0.9377 1.2046 0.304 Uiso 1 1 calc R U . . .
C391 C 0.2166(18) 0.3985(9) 0.9288(8) 0.336(18) Uani 1 1 d D . . . .
H391 H 0.2459 0.3852 0.9488 0.403 Uiso 1 1 calc R U . . .
C392 C 0.2108(11) 0.5573(7) 0.5536(5) 0.281(11) Uani 1 1 d . . . . .
H39A H 0.1711 0.5543 0.5661 0.338 Uiso 1 1 calc R U . . .
H39B H 0.2452 0.5239 0.5568 0.338 Uiso 1 1 calc R U . . .
C395 C 0.2897(9) 0.8085(6) 1.1778(4) 0.253(10) Uani 1 1 d . . . . .
H39C H 0.2917 0.8285 1.1980 0.380 Uiso 1 1 calc R U . . .
H39D H 0.3285 0.7787 1.1757 0.380 Uiso 1 1 calc R U . . .
H39E H 0.2531 0.7963 1.1823 0.380 Uiso 1 1 calc R U . . .
C398 C 0.1835(17) 1.2008(12) 0.5981(5) 0.329(17) Uani 1 1 d . . . . .
H398 H 0.1396 1.2220 0.6064 0.395 Uiso 1 1 calc R U . . .
C399 C 0.3521(12) 1.2662(8) 0.9665(5) 0.300(12) Uani 1 1 d . . . . .
H39F H 0.3792 1.2714 0.9453 0.451 Uiso 1 1 calc R U . . .
H39G H 0.3562 1.2862 0.9862 0.451 Uiso 1 1 calc R U . . .
H39H H 0.3080 1.2778 0.9602 0.451 Uiso 1 1 calc R U . . .
C402 C 0.6014(11) 0.4758(9) 0.6083(6) 0.283(12) Uani 1 1 d . . . . .
H40C H 0.5651 0.4644 0.6046 0.339 Uiso 1 1 calc R U . . .
H40D H 0.6159 0.4636 0.6329 0.339 Uiso 1 1 calc R U . . .
C403 C 0.3772(9) 0.4569(7) 0.6637(4) 0.234(9) Uani 1 1 d . . . A 1
H40E H 0.3343 0.4540 0.6642 0.280 Uiso 1 1 calc R U . A 1
H40F H 0.3970 0.4411 0.6866 0.280 Uiso 1 1 calc R U . A 1
S4 S 0.3990(5) 0.7867(5) 0.8285(3) 0.398(7) Uani 1 1 d D . . . .
C405 C 0.5082(13) 0.2617(6) 0.8417(6) 0.338(14) Uani 1 1 d . . . . .
H40G H 0.5499 0.2647 0.8340 0.507 Uiso 1 1 calc R U . . .
H40H H 0.4853 0.2627 0.8203 0.507 Uiso 1 1 calc R U . . .
H40I H 0.5135 0.2290 0.8560 0.507 Uiso 1 1 calc R U . . .
C406 C 0.4259(7) 0.7814(7) 0.7813(4) 0.252(9) Uani 1 1 d D . . . .
H40J H 0.4421 0.7449 0.7759 0.377 Uiso 0.5 1 calc R U P . .
H40K H 0.4596 0.7968 0.7761 0.377 Uiso 0.5 1 calc R U P . .
H40L H 0.3905 0.7998 0.7663 0.377 Uiso 0.5 1 calc R U P . .
H40M H 0.4194 0.8161 0.7697 0.377 Uiso 0.5 1 calc R U P . .
H40N H 0.4019 0.7642 0.7694 0.377 Uiso 0.5 1 calc R U P . .
H40O H 0.4710 0.7612 0.7792 0.377 Uiso 0.5 1 calc R U P . .
C408 C 0.1520(16) 0.4197(9) 0.9426(10) 0.38(2) Uani 1 1 d . . . . .
H40J H 0.1413 0.3944 0.9600 0.574 Uiso 1 1 calc R U . . .
H40K H 0.1242 0.4278 0.9225 0.574 Uiso 1 1 calc R U . . .
H40L H 0.1465 0.4513 0.9548 0.574 Uiso 1 1 calc R U . . .
C409 C 0.2370(13) 1.2092(9) 0.6190(7) 0.308(11) Uani 1 1 d . . . . .
H40M H 0.2299 1.2016 0.6450 0.462 Uiso 1 1 calc R U . . .
H40N H 0.2359 1.2452 0.6147 0.462 Uiso 1 1 calc R U . . .
H40O H 0.2784 1.1862 0.6101 0.462 Uiso 1 1 calc R U . . .
C411 C 0.263(2) 0.7509(16) 0.4627(6) 0.46(3) Uani 1 1 d . . . . .
H41A H 0.2631 0.7224 0.4807 0.696 Uiso 1 1 calc R U . . .
H41B H 0.3028 0.7579 0.4620 0.696 Uiso 1 1 calc R U . . .
H41C H 0.2567 0.7414 0.4388 0.696 Uiso 1 1 calc R U . . .
C414 C 0.3957(7) 1.0306(6) 0.4912(4) 0.224(7) Uani 1 1 d . . . . .
H41D H 0.3814 1.0006 0.4908 0.336 Uiso 1 1 calc R U . . .
H41E H 0.4417 1.0199 0.4862 0.336 Uiso 1 1 calc R U . . .
H41F H 0.3752 1.0570 0.4726 0.336 Uiso 1 1 calc R U . . .
C415 C -0.0072(14) 0.6157(8) 0.9861(5) 0.357(17) Uani 1 1 d . . . . .
H41G H 0.0204 0.6336 0.9936 0.536 Uiso 1 1 calc R U . . .
H41H H -0.0206 0.5969 1.0073 0.536 Uiso 1 1 calc R U . . .
H41I H -0.0445 0.6411 0.9758 0.536 Uiso 1 1 calc R U . . .
C417 C 0.2021(14) 1.2122(9) 0.5596(6) 0.380(16) Uani 1 1 d . . . . .
H41J H 0.1972 1.2490 0.5556 0.570 Uiso 1 1 calc R U . . .
H41K H 0.1750 1.2035 0.5437 0.570 Uiso 1 1 calc R U . . .
H41L H 0.2463 1.1915 0.5539 0.570 Uiso 1 1 calc R U . . .
C418 C 0.3693(13) 0.4550(8) 0.5934(5) 0.322(14) Uani 1 1 d . . . . .
H41M H 0.3627 0.4919 0.5877 0.484 Uiso 1 1 calc R U . . .
H41N H 0.3299 0.4505 0.6043 0.484 Uiso 1 1 calc R U . . .
H41O H 0.3823 0.4364 0.5711 0.484 Uiso 1 1 calc R U . . .
C419 C 0.4116(16) 1.0806(12) 0.5361(5) 0.38(2) Uani 1 1 d . . . . .
H41P H 0.4117 1.1061 0.5159 0.571 Uiso 1 1 calc R U . . .
H41Q H 0.4551 1.0579 0.5395 0.571 Uiso 1 1 calc R U . . .
H41R H 0.3938 1.0984 0.5583 0.571 Uiso 1 1 calc R U . . .
C420 C 0.0608(16) 0.9487(11) 0.5779(9) 0.42(2) Uani 1 1 d . . . . .
H42A H 0.0546 0.9581 0.6033 0.625 Uiso 1 1 calc R U . . .
H42B H 0.0616 0.9789 0.5619 0.625 Uiso 1 1 calc R U . . .
H42C H 0.1011 0.9207 0.5744 0.625 Uiso 1 1 calc R U . . .
C421 C -0.2625(10) 1.0049(9) 0.8108(7) 0.284(13) Uani 1 1 d . . . . .
H42D H -0.2474 0.9720 0.8252 0.426 Uiso 1 1 calc R U . . .
H42E H -0.2978 1.0052 0.7971 0.426 Uiso 1 1 calc R U . . .
H42F H -0.2767 1.0335 0.8270 0.426 Uiso 1 1 calc R U . . .
C425 C -0.2165(10) 1.0606(9) 0.7580(7) 0.300(13) Uani 1 1 d . . . . .
H42G H -0.1765 1.0569 0.7436 0.450 Uiso 1 1 calc R U . . .
H42H H -0.2277 1.0914 0.7721 0.450 Uiso 1 1 calc R U . . .
H42I H -0.2500 1.0644 0.7418 0.450 Uiso 1 1 calc R U . . .
C428 C 0.4226(14) 0.3829(9) 0.6284(5) 0.398(17) Uani 1 1 d . . . . .
H42J H 0.4527 0.3625 0.6460 0.597 Uiso 1 1 calc R U . . .
H42K H 0.4324 0.3662 0.6053 0.597 Uiso 1 1 calc R U . . .
H42L H 0.3795 0.3851 0.6377 0.597 Uiso 1 1 calc R U . . .
C429 C 0.3416(14) 1.1997(9) 1.0096(7) 0.38(2) Uani 1 1 d . . . . .
H42M H 0.3555 1.1626 1.0168 0.573 Uiso 1 1 calc R U . . .
H42N H 0.2961 1.2117 1.0062 0.573 Uiso 1 1 calc R U . . .
H42O H 0.3499 1.2187 1.0287 0.573 Uiso 1 1 calc R U . . .
C431 C 0.0312(16) 0.5750(11) 0.9557(7) 0.319(17) Uani 1 1 d . . . . .
H431 H 0.0727 0.5505 0.9633 0.383 Uiso 1 1 calc R U . . .
C433 C 0.5782(10) 0.3945(8) 0.9180(5) 0.277(9) Uani 1 1 d . . . . .
H43A H 0.5372 0.3917 0.9136 0.416 Uiso 0.5 1 calc R U P . .
H43B H 0.5733 0.4309 0.9208 0.416 Uiso 0.5 1 calc R U P . .
H43C H 0.5936 0.3739 0.9403 0.416 Uiso 0.5 1 calc R U P . .
H43D H 0.5989 0.4060 0.9362 0.416 Uiso 0.5 1 calc R U P . .
H43E H 0.5627 0.3668 0.9290 0.416 Uiso 0.5 1 calc R U P . .
H43F H 0.5425 0.4237 0.9095 0.416 Uiso 0.5 1 calc R U P . .
C434 C 0.142(3) 0.6170(14) 0.5117(15) 0.85(9) Uani 1 1 d . . . . .
H43A H 0.1285 0.6305 0.4874 1.281 Uiso 1 1 calc R U . . .
H43B H 0.1473 0.6449 0.5247 1.281 Uiso 1 1 calc R U . . .
H43C H 0.1107 0.6037 0.5251 1.281 Uiso 1 1 calc R U . . .
C436 C 0.228(2) 0.8326(14) 0.4377(7) 0.51(3) Uani 1 1 d . . . . .
H43D H 0.1945 0.8660 0.4385 0.770 Uiso 1 1 calc R U . . .
H43E H 0.2295 0.8175 0.4145 0.770 Uiso 1 1 calc R U . . .
H43F H 0.2691 0.8377 0.4399 0.770 Uiso 1 1 calc R U . . .
C439 C 0.499(3) 0.4397(8) 0.9956(8) 1.08(7) Uani 1 1 d D . . . .
H43G H 0.4813 0.4619 0.9745 1.616 Uiso 1 1 calc R U . . .
H43H H 0.5373 0.4117 0.9875 1.616 Uiso 1 1 calc R U . . .
H43I H 0.5110 0.4602 1.0123 1.616 Uiso 1 1 calc R U . . .
O555 O 0.1572(10) 0.8330(19) 0.7305(11) 1.21(9) Uani 1 1 d . . . . .
O308 O 0.787(2) 0.517(3) 0.8283(8) 1.09(6) Uani 1 1 d . . . . .
C500 C 0.8394(7) 0.6404(7) 0.6720(5) 0.213(7) Uani 1 1 d . . . . .
H50A H 0.8403 0.6550 0.6470 0.320 Uiso 0.5 1 calc R U P . .
H50B H 0.8164 0.6154 0.6739 0.320 Uiso 0.5 1 calc R U P . .
H50C H 0.8828 0.6229 0.6790 0.320 Uiso 0.5 1 calc R U P . .
H50D H 0.8527 0.6072 0.6863 0.320 Uiso 0.5 1 calc R U P . .
H50E H 0.8766 0.6468 0.6593 0.320 Uiso 0.5 1 calc R U P . .
H50F H 0.8102 0.6393 0.6543 0.320 Uiso 0.5 1 calc R U P . .
C501 C 0.8055(7) 0.6649(8) 0.7304(6) 0.134(5) Uani 1 1 d . . . . .
C503 C 0.7635(8) 0.6863(8) 0.8717(5) 0.199(7) Uani 1 1 d . . . . .
H50G H 0.8081 0.6666 0.8649 0.239 Uiso 1 1 calc R U . . .
H50H H 0.7361 0.6676 0.8644 0.239 Uiso 1 1 calc R U . . .
C505 C 0.8078(10) 0.7135(7) 0.9254(4) 0.212(8) Uani 1 1 d . . . . .
H50I H 0.8031 0.7474 0.9128 0.318 Uiso 1 1 calc R U . . .
H50J H 0.8490 0.6889 0.9179 0.318 Uiso 1 1 calc R U . . .
H50K H 0.8049 0.7166 0.9517 0.318 Uiso 1 1 calc R U . . .
C506 C 0.7099(6) 0.8938(7) 0.6813(4) 0.113(4) Uani 1 1 d . . . . .
C508 C 0.7727(8) 0.9624(7) 0.5475(4) 0.175(6) Uani 1 1 d . . . . .
H50L H 0.8102 0.9528 0.5621 0.210 Uiso 1 1 calc R U . . .
H50M H 0.7380 0.9893 0.5601 0.210 Uiso 1 1 calc R U . . .
C509 C 0.7889(10) 0.9845(10) 0.5099(5) 0.197(7) Uani 1 1 d . . . . .
H509 H 0.7517 0.9944 0.4947 0.237 Uiso 1 1 calc R U . . .
C510 C 0.8099(10) 1.0314(9) 0.5136(4) 0.246(9) Uani 1 1 d . . . . .
H51A H 0.8188 1.0460 0.4894 0.370 Uiso 1 1 calc R U . . .
H51B H 0.8482 1.0206 0.5270 0.370 Uiso 1 1 calc R U . . .
H51C H 0.7762 1.0576 0.5267 0.370 Uiso 1 1 calc R U . . .
C511 C 0.8451(9) 0.9449(8) 0.4918(5) 0.222(8) Uani 1 1 d . . . . .
H51D H 0.8516 0.9568 0.4664 0.333 Uiso 1 1 calc R U . . .
H51E H 0.8371 0.9118 0.4925 0.333 Uiso 1 1 calc R U . . .
H51F H 0.8830 0.9404 0.5046 0.333 Uiso 1 1 calc R U . . .
C512 C 0.6927(7) 0.6957(10) 0.6387(4) 0.142(7) Uani 1 1 d . . . . .
C513 C 0.5590(6) 0.8523(6) 0.7579(4) 0.109(4) Uani 1 1 d . . . . .
C514 C 0.5292(6) 1.0494(6) 0.7667(4) 0.152(5) Uani 1 1 d . . . . .
H51G H 0.5720 1.0283 0.7739 0.183 Uiso 1 1 calc R U . . .
H51H H 0.4982 1.0372 0.7823 0.183 Uiso 1 1 calc R U . . .
C515 C 0.5178(9) 1.1077(6) 0.7741(5) 0.180(6) Uani 1 1 d . . . . .
H515 H 0.4753 1.1300 0.7664 0.216 Uiso 1 1 calc R U . . .
C516 C 0.5227(7) 1.1128(6) 0.8159(4) 0.206(7) Uani 1 1 d . . . . .
H51I H 0.4885 1.1037 0.8302 0.309 Uiso 1 1 calc R U . . .
H51J H 0.5192 1.1484 0.8200 0.309 Uiso 1 1 calc R U . . .
H51K H 0.5636 1.0893 0.8235 0.309 Uiso 1 1 calc R U . . .
C517 C 0.5706(9) 1.1224(6) 0.7506(5) 0.218(7) Uani 1 1 d . . . . .
H51L H 0.5663 1.1192 0.7250 0.327 Uiso 1 1 calc R U . . .
H51M H 0.6120 1.0991 0.7576 0.327 Uiso 1 1 calc R U . . .
H51N H 0.5671 1.1581 0.7545 0.327 Uiso 1 1 calc R U . . .
C518 C 0.5355(8) 0.8616(8) 0.5900(5) 0.158(7) Uani 1 1 d . . . . .
C519 C 0.6143(8) 0.7140(7) 0.4945(4) 0.197(7) Uani 1 1 d . . . . .
H51O H 0.6454 0.7311 0.4987 0.237 Uiso 1 1 calc R U . . .
H51P H 0.5783 0.7397 0.4827 0.237 Uiso 1 1 calc R U . . .
C520 C 0.6455(15) 0.6679(9) 0.4704(5) 0.301(16) Uani 1 1 d . . . . .
H520 H 0.6153 0.6488 0.4677 0.361 Uiso 1 1 calc R U . . .
C521 C 0.6589(12) 0.6913(8) 0.4371(7) 0.326(13) Uani 1 1 d . . . . .
H52A H 0.6775 0.6648 0.4195 0.489 Uiso 1 1 calc R U . . .
H52B H 0.6889 0.7094 0.4401 0.489 Uiso 1 1 calc R U . . .
H52C H 0.6198 0.7161 0.4282 0.489 Uiso 1 1 calc R U . . .
C522 C 0.2806(7) 0.8131(5) 1.1101(4) 0.161(5) Uani 1 1 d . . . . .
H52D H 0.3207 0.7840 1.1069 0.193 Uiso 1 1 calc R U . . .
H52E H 0.2457 0.7983 1.1148 0.193 Uiso 1 1 calc R U . . .
C523 C 0.0640(6) 0.7267(7) 0.8027(5) 0.129(4) Uani 1 1 d . . . . .
C525 C 0.0273(7) 1.1963(6) 1.0647(4) 0.144(5) Uani 1 1 d . . . . .
H525 H 0.0688 1.1777 1.0753 0.173 Uiso 1 1 calc R U . . .
C526 C 0.0330(6) 1.1877(6) 1.0230(4) 0.149(5) Uani 1 1 d . . . . .
H52F H -0.0076 1.2064 1.0121 0.179 Uiso 1 1 calc R U . . .
H52G H 0.0663 1.2004 1.0103 0.179 Uiso 1 1 calc R U . . .
C527 C 0.3699(6) 1.1810(6) 0.9436(3) 0.144(5) Uani 1 1 d . . . . .
H52H H 0.3283 1.1973 0.9331 0.173 Uiso 1 1 calc R U . . .
H52I H 0.4036 1.1840 0.9251 0.173 Uiso 1 1 calc R U . . .
C528 C 0.4489(9) 0.8191(9) 1.0428(6) 0.160(6) Uani 1 1 d . . . . .
N2 N 0.2752(6) 0.5849(5) 0.8087(5) 0.165(4) Uani 1 1 d . . . . .
H2A H 0.2715 0.6162 0.7994 0.197 Uiso 1 1 calc R U . . .
N64 N 0.3671(6) 0.6384(4) 0.9105(4) 0.148(4) Uani 1 1 d . . . . .
N68 N 0.2867(4) 0.7891(5) 0.9723(3) 0.116(3) Uani 1 1 d . . . . .
N78 N 0.2386(4) 0.9650(6) 0.9178(3) 0.101(3) Uani 1 1 d . . . . .
N92 N 0.1964(7) 0.9728(6) 0.6750(4) 0.183(6) Uani 1 1 d . . . . .
N96 N 0.2071(5) 0.8110(9) 0.6427(4) 0.155(5) Uani 1 1 d . . . . .
N106 N 0.1934(7) 0.6352(8) 0.6802(4) 0.165(6) Uani 1 1 d . . . . .
N140 N 0.4249(4) 0.8841(6) 0.9904(4) 0.122(3) Uani 1 1 d . . . . .
N150 N 0.3795(4) 1.0112(5) 0.8868(3) 0.100(3) Uani 1 1 d . . . . .
N154 N 0.3597(5) 1.0457(6) 0.7671(3) 0.132(4) Uani 1 1 d . . . . .
N164 N 0.3661(5) 0.9122(5) 0.6831(3) 0.135(4) Uani 1 1 d . . . . .
N168 N 0.3640(5) 0.7481(6) 0.6569(5) 0.129(4) Uani 1 1 d . . . . .
N178 N 0.3252(5) 0.6117(6) 0.7409(4) 0.135(4) Uani 1 1 d . . . . .
N182 N 0.2361(6) 0.6266(5) 0.8621(4) 0.151(4) Uani 1 1 d . . . . .
N192 N 0.1600(5) 0.7218(5) 0.9739(4) 0.146(4) Uani 1 1 d D . . . .
N196 N 0.1046(4) 0.8941(7) 0.9800(4) 0.121(3) Uani 1 1 d . . . . .
N206 N 0.0638(5) 1.0666(7) 0.9175(4) 0.121(3) Uani 1 1 d . . . . .
N900 N -0.0112(4) 0.6104(4) 0.7354(4) 0.165(4) Uani 1 1 d G . . . .
C901 C -0.0291(4) 0.5888(6) 0.7692(3) 0.200(8) Uani 1 1 d G . . . .
C902 C -0.0279(5) 0.5366(6) 0.7724(4) 0.240(10) Uani 1 1 d G . . . .
H902 H -0.0399 0.5221 0.7950 0.288 Uiso 1 1 calc R U . . .
C903 C -0.0087(6) 0.5060(4) 0.7418(4) 0.266(14) Uani 1 1 d DG . . . .
C904 C 0.0093(4) 0.5276(4) 0.7080(4) 0.252(12) Uani 1 1 d G . . . .
C905 C 0.0080(3) 0.5798(4) 0.7048(3) 0.222(11) Uani 1 1 d G . . . .
C906 C 0.0260(5) 0.6014(6) 0.6710(4) 0.174(8) Uani 1 1 d G . . . .
C907 C 0.0452(5) 0.5709(8) 0.6404(3) 0.296(14) Uani 1 1 d G . . . .
H907 H 0.0572 0.5853 0.6178 0.355 Uiso 1 1 calc R U . . .
C908 C 0.0464(5) 0.5187(8) 0.6436(4) 0.306(17) Uani 1 1 d G . . . .
H908 H 0.0592 0.4982 0.6231 0.367 Uiso 1 1 calc R U . . .
C909 C 0.0284(6) 0.4970(5) 0.6774(4) 0.293(16) Uani 1 1 d G . . . .
H909 H 0.0293 0.4621 0.6795 0.351 Uiso 1 1 calc R U . . .
N501 N -0.0671(6) 0.6832(7) 0.7828(4) 0.166(5) Uani 1 1 d . . . . .
H501 H -0.0578 0.6862 0.7593 0.199 Uiso 1 1 calc R U . . .
N502 N 0.0312(5) 0.6524(7) 0.6703(4) 0.168(5) Uani 1 1 d . . . . .
H502 H 0.0250 0.6648 0.6918 0.201 Uiso 1 1 calc R U . . .
N503 N 0.0546(4) 0.7409(4) 0.7654(3) 0.122(3) Uani 1 1 d . . . . .
H503 H 0.0604 0.7149 0.7518 0.147 Uiso 1 1 calc R U . . .
N504 N 0.1614(6) 0.5729(5) 0.7279(5) 0.158(5) Uani 1 1 d . . . . .
H504 H 0.1545 0.6063 0.7279 0.189 Uiso 1 1 calc R U . . .
N505 N 0.2079(5) 0.8966(9) 0.6305(4) 0.153(4) Uani 1 1 d . . . . .
H505 H 0.2027 0.8971 0.6543 0.183 Uiso 1 1 calc R U . . .
N506 N 0.2173(4) 1.0268(4) 0.8573(3) 0.124(3) Uani 1 1 d . . . . .
H506 H 0.2270 0.9930 0.8587 0.148 Uiso 1 1 calc R U . . .
N507 N 0.3273(5) 0.6872(4) 0.9596(3) 0.138(4) Uani 1 1 d . . . . .
H507 H 0.3247 0.7135 0.9439 0.166 Uiso 1 1 calc R U . . .
N508 N 0.4974(6) 0.5577(7) 0.7287(5) 0.153(5) Uani 1 1 d . . . . .
H508 H 0.4849 0.5808 0.7452 0.183 Uiso 1 1 calc R U . . .
N509 N 0.5390(4) 0.8781(4) 0.6232(3) 0.132(3) Uani 1 1 d . . . . .
H509 H 0.5425 0.8553 0.6417 0.158 Uiso 1 1 calc R U . . .
N510 N 0.5889(4) 0.8022(5) 0.7419(2) 0.117(3) Uani 1 1 d . . . . .
H510 H 0.5970 0.8029 0.7182 0.140 Uiso 1 1 calc R U . . .
N511 N 0.6956(5) 0.7411(6) 0.6303(4) 0.146(5) Uani 1 1 d . . . . .
H511 H 0.6844 0.7614 0.6485 0.175 Uiso 1 1 calc R U . . .
N512 N 0.7166(4) 0.8542(5) 0.7066(3) 0.125(3) Uani 1 1 d . . . . .
H512 H 0.7211 0.8243 0.6980 0.150 Uiso 1 1 calc R U . . .
N513 N 0.3619(4) 1.0647(4) 0.8364(3) 0.111(3) Uani 1 1 d . . . . .
H513 H 0.3615 1.0363 0.8272 0.133 Uiso 1 1 calc R U . . .
O1 O -0.1066(4) 0.7587(5) 0.6665(3) 0.155(3) Uani 1 1 d . . . . .
O2 O -0.1345(6) 0.8449(6) 0.6514(3) 0.178(6) Uani 1 1 d . . . . .
O3 O -0.1572(5) 0.9191(6) 0.7794(3) 0.192(4) Uani 1 1 d . . . . .
O4 O -0.0675(6) 0.6188(5) 0.8301(4) 0.205(5) Uani 1 1 d . . . . .
O5 O -0.0092(12) 0.4551(7) 0.7466(8) 0.400(17) Uani 1 1 d D . . . .
O6 O 0.0253(5) 0.8743(6) 0.6252(4) 0.209(5) Uani 1 1 d . . . . .
O7 O 0.0588(4) 0.7576(3) 0.8257(2) 0.139(3) Uani 1 1 d . . . . .
O8 O 0.0686(6) 0.5734(4) 0.8907(4) 0.214(5) Uani 1 1 d . . . . .
O9 O 0.1974(5) 0.5037(4) 0.6902(3) 0.192(5) Uani 1 1 d . . . . .
O10 O 0.2277(6) 0.6016(5) 0.5675(4) 0.228(5) Uani 1 1 d . . . . .
O11 O 0.2358(5) 0.7748(5) 0.5359(5) 0.209(5) Uani 1 1 d . . . . .
O12 O 0.2175(5) 0.9488(5) 0.5786(3) 0.194(5) Uani 1 1 d . . . . .
O13 O 0.1873(5) 1.1248(6) 0.6376(3) 0.179(4) Uani 1 1 d . . . . .
O14 O 0.1814(5) 1.1706(4) 0.7617(2) 0.174(3) Uani 1 1 d . . . . .
O15 O 0.2060(4) 1.0997(4) 0.8892(2) 0.136(3) Uani 1 1 d . . . . .
O16 O 0.2397(3) 1.0207(3) 1.0215(2) 0.119(3) Uani 1 1 d . . . . .
O17 O 0.2707(4) 0.8467(3) 1.0764(3) 0.125(3) Uani 1 1 d . . . . .
O18 O 0.3089(5) 0.6674(4) 1.0225(3) 0.178(4) Uani 1 1 d . . . . .
O19 O 0.3689(10) 0.4947(4) 0.9858(7) 0.450(15) Uani 1 1 d D . . . .
O20 O 0.4531(7) 0.4071(4) 0.8545(3) 0.237(6) Uani 1 1 d . . . . .
O21 O 0.5131(5) 0.4703(4) 0.7231(3) 0.194(4) Uani 1 1 d . . . . .
O22 O 0.5841(5) 0.5359(6) 0.6021(3) 0.217(5) Uani 1 1 d . . . . .
O23 O 0.5921(5) 0.6928(4) 0.5295(3) 0.188(4) Uani 1 1 d . . . . .
O24 O 0.5330(5) 0.8850(5) 0.5600(3) 0.174(4) Uani 1 1 d . . . . .
O25 O 0.5240(4) 1.0406(4) 0.7289(2) 0.155(3) Uani 1 1 d . . . . .
O26 O 0.5472(4) 0.8562(3) 0.7905(2) 0.137(3) Uani 1 1 d . . . . .
O27 O 0.6780(5) 0.5600(5) 0.7409(3) 0.227(5) Uani 1 1 d . . . . .
O28 O 0.7092(4) 0.6566(4) 0.6164(3) 0.182(4) Uani 1 1 d . . . . .
O29 O 0.7541(5) 0.9186(5) 0.5453(3) 0.164(4) Uani 1 1 d . . . . .
O30 O 0.7037(4) 0.9413(5) 0.6871(2) 0.150(3) Uani 1 1 d . . . . .
O31 O 0.7457(5) 0.7400(5) 0.8538(3) 0.175(4) Uani 1 1 d . . . . .
O32 O 0.8228(6) 0.6205(5) 0.7443(3) 0.196(5) Uani 1 1 d . . . . .
O33 O 0.8087(4) 0.6804(4) 0.6954(4) 0.156(4) Uani 1 1 d . . . . .
Cl10 Cl 0.3595(5) 0.8960(4) 0.50165(16) 0.333(3) Uani 1 1 d . . . . .
Cl11 Cl 0.4842(4) 0.8677(3) 0.47226(17) 0.353(4) Uani 1 1 d . . . . .
O36 O 0.3637(4) 1.0206(4) 0.5930(3) 0.163(3) Uani 1 1 d . . . . .
O37 O 0.3561(6) 1.1544(5) 0.6776(3) 0.197(5) Uani 1 1 d . . . . .
O38 O 0.4666(6) 0.8025(5) 1.0743(3) 0.209(6) Uani 1 1 d . . . . .
O39 O 0.4420(4) 0.7849(5) 1.0184(3) 0.163(3) Uani 1 1 d . . . . .
O40 O 0.4039(5) 0.6458(4) 0.5712(3) 0.182(4) Uani 1 1 d . . . . .
O41 O 0.3774(5) 0.5086(5) 0.6558(3) 0.190(4) Uani 1 1 d . . . . .
O42 O 0.0494(6) 1.1952(5) 0.8806(3) 0.182(5) Uani 1 1 d . . . . .
O43 O 0.0393(4) 1.1257(4) 0.8557(3) 0.161(3) Uani 1 1 d . . . . .
O44 O 0.3025(6) 0.4988(4) 0.7929(3) 0.207(5) Uani 1 1 d . . . . .
O45 O 0.3789(4) 1.1287(5) 0.9546(2) 0.145(3) Uani 1 1 d . . . . .
O46 O 0.4280(4) 1.0026(4) 1.0564(3) 0.146(3) Uani 1 1 d . . . . .
O47 O 0.0500(3) 1.1304(4) 1.0198(3) 0.138(3) Uani 1 1 d . . . . .
O48 O 0.0855(4) 0.9599(4) 1.0823(3) 0.141(3) Uani 1 1 d . . . . .
O427 O 0.2749(15) 0.8546(13) 0.7123(11) 0.69(3) Uani 1 1 d . . . . .
S014 S 0.5491(4) 0.7254(3) 0.9292(2) 0.293(3) Uani 1 1 d . . . . .
Cl1 Cl 0.0957(4) 0.2770(3) 0.9295(2) 0.356(4) Uani 1 1 d . . . . .
Cl2 Cl 0.2091(4) 0.2285(3) 0.88515(18) 0.294(3) Uani 1 1 d . . . . .
Cl3 Cl 0.1942(3) 0.1956(3) 0.95847(19) 0.269(3) Uani 1 1 d . . . . .
S2 S 0.2211(5) 0.8178(4) 0.8226(2) 0.337(4) Uani 1 1 d . . . . .
C614 C 0.4531(13) 1.1758(8) 0.6285(6) 0.311(14) Uani 1 1 d . . . . .
H61A H 0.4638 1.1921 0.6053 0.466 Uiso 1 1 calc R U . . .
H61B H 0.4402 1.1463 0.6239 0.466 Uiso 1 1 calc R U . . .
H61C H 0.4900 1.1638 0.6430 0.466 Uiso 1 1 calc R U . . .
C604 C 0.1978(15) 0.9441(8) 0.7481(5) 0.45(2) Uani 1 1 d . . . . .
H60A H 0.2016 0.9398 0.7744 0.677 Uiso 0.5 1 calc R U P . .
H60B H 0.2357 0.9206 0.7359 0.677 Uiso 0.5 1 calc R U P . .
H60C H 0.1604 0.9360 0.7424 0.677 Uiso 0.5 1 calc R U P . .
H60D H 0.1969 0.9245 0.7274 0.677 Uiso 0.5 1 calc R U P . .
H60E H 0.1628 0.9437 0.7659 0.677 Uiso 0.5 1 calc R U P . .
H60F H 0.2380 0.9283 0.7594 0.677 Uiso 0.5 1 calc R U P . .
C613 C 0.4017(18) 1.2129(12) 0.6479(7) 0.43(3) Uani 1 1 d . . . . .
H613 H 0.3676 1.2309 0.6312 0.512 Uiso 1 1 calc R U . . .
C606 C 0.469(3) 0.597(2) 0.5169(11) 0.58(4) Uani 1 1 d . . . . .
H606 H 0.5099 0.5740 0.5260 0.692 Uiso 1 1 calc R U . . .
C602 C 0.7046(12) 0.6323(8) 0.4869(6) 0.293(13) Uani 1 1 d . . . . .
H60G H 0.6930 0.6159 0.5098 0.439 Uiso 1 1 calc R U . . .
H60H H 0.7317 0.6524 0.4915 0.439 Uiso 1 1 calc R U . . .
H60I H 0.7275 0.6057 0.4700 0.439 Uiso 1 1 calc R U . . .
C603 C 0.623(3) 0.4939(16) 0.5493(8) 0.83(8) Uani 1 1 d . . . . .
H60J H 0.6217 0.5287 0.5545 1.251 Uiso 1 1 calc R U . . .
H60K H 0.5801 0.4926 0.5498 1.251 Uiso 1 1 calc R U . . .
H60L H 0.6444 0.4856 0.5252 1.251 Uiso 1 1 calc R U . . .
C706 C 0.427(2) 0.4310(8) 0.6232(8) 0.40(2) Uani 1 1 d . . . . .
H706 H 0.4691 0.4360 0.6178 0.476 Uiso 1 1 calc R U . A 1
C700 C 0.1541(16) 1.2680(9) 0.7651(8) 0.334(18) Uani 1 1 d . . . . .
H700 H 0.1097 1.2774 0.7577 0.401 Uiso 1 1 calc R U . . .
C704 C 0.2291(12) 0.3555(8) 0.8979(9) 0.44(2) Uani 1 1 d . . . . .
H70A H 0.2736 0.3451 0.8887 0.655 Uiso 1 1 calc R U . . .
H70B H 0.2021 0.3708 0.8778 0.655 Uiso 1 1 calc R U . . .
H70C H 0.2191 0.3251 0.9090 0.655 Uiso 1 1 calc R U . . .
C821 C 0.010(2) 0.9320(19) 0.5695(9) 0.46(3) Uani 1 1 d . . . . .
H821 H -0.0342 0.9546 0.5757 0.547 Uiso 1 1 calc R U . . .
C820 C 0.0322(9) 0.8705(7) 0.5861(6) 0.242(9) Uani 1 1 d . . . . .
H82A H 0.0046 0.8523 0.5783 0.290 Uiso 1 1 calc R U . . .
H82B H 0.0767 0.8518 0.5780 0.290 Uiso 1 1 calc R U . . .
C824 C 0.4793(10) 0.3554(6) 0.8367(5) 0.272(10) Uani 1 1 d . . . . .
H82C H 0.5252 0.3470 0.8300 0.326 Uiso 1 1 calc R U . . .
H82D H 0.4573 0.3564 0.8146 0.326 Uiso 1 1 calc R U . . .
C825 C 0.4664(13) 0.3119(5) 0.8676(5) 0.334(18) Uani 1 1 d D . . . .
H825 H 0.4823 0.3115 0.8920 0.401 Uiso 1 1 calc R U . . .
C831 C 0.2154(18) 0.7929(12) 0.4718(8) 0.54(4) Uani 1 1 d D . . . .
H831 H 0.1721 0.7897 0.4748 0.644 Uiso 1 1 calc R U . . .
C827 C 0.7532(14) 0.6936(8) 0.9153(4) 0.265(13) Uani 1 1 d . . . . .
H827 H 0.7108 0.7193 0.9214 0.318 Uiso 1 1 calc R U . . .
C826 C 0.7576(11) 0.6450(8) 0.9324(5) 0.286(11) Uani 1 1 d . . . . .
H82E H 0.7227 0.6344 0.9258 0.428 Uiso 1 1 calc R U . . .
H82F H 0.7552 0.6471 0.9588 0.428 Uiso 1 1 calc R U . . .
H82G H 0.7980 0.6196 0.9246 0.428 Uiso 1 1 calc R U . . .
C829 C 0.4329(13) 1.2507(12) 0.6578(8) 0.421(18) Uani 1 1 d . . . . .
H82H H 0.4521 1.2635 0.6357 0.632 Uiso 1 1 calc R U . . .
H82I H 0.4657 1.2332 0.6746 0.632 Uiso 1 1 calc R U . . .
H82J H 0.4010 1.2798 0.6694 0.632 Uiso 1 1 calc R U . . .
C823 C -0.0159(14) 0.5480(9) 0.9459(6) 0.343(16) Uani 1 1 d . . . . .
H82K H -0.0222 0.5247 0.9664 0.515 Uiso 1 1 calc R U . . .
H82L H 0.0016 0.5281 0.9245 0.515 Uiso 1 1 calc R U . . .
H82M H -0.0565 0.5742 0.9407 0.515 Uiso 1 1 calc R U . . .
C822 C 0.0346(13) 0.9197(12) 0.5220(7) 0.402(18) Uani 1 1 d . . . . .
H82N H 0.0034 0.9083 0.5114 0.602 Uiso 1 1 calc R U . . .
H82O H 0.0760 0.8927 0.5203 0.602 Uiso 1 1 calc R U . . .
H82P H 0.0373 0.9515 0.5088 0.602 Uiso 1 1 calc R U . . .
C752 C 0.1373(7) 0.8707(6) 0.8253(4) 0.247(9) Uani 1 1 d D . . . .
H75A H 0.1357 0.8948 0.8436 0.370 Uiso 0.5 1 calc R U P . .
H75B H 0.1051 0.8540 0.8320 0.370 Uiso 0.5 1 calc R U P . .
H75C H 0.1293 0.8896 0.8016 0.370 Uiso 0.5 1 calc R U P . .
H75D H 0.1110 0.8642 0.8078 0.370 Uiso 0.5 1 calc R U P . .
H75E H 0.1416 0.9049 0.8195 0.370 Uiso 0.5 1 calc R U P . .
H75F H 0.1174 0.8693 0.8499 0.370 Uiso 0.5 1 calc R U P . .
C750 C 0.2065(8) 0.7749(10) 0.7944(5) 0.42(2) Uani 1 1 d D . . . .
H75G H 0.2459 0.7467 0.7891 0.630 Uiso 0.5 1 calc R U P . .
H75H H 0.1905 0.7936 0.7717 0.630 Uiso 0.5 1 calc R U P . .
H75I H 0.1749 0.7606 0.8069 0.630 Uiso 0.5 1 calc R U P . .
H75J H 0.1617 0.7872 0.7894 0.630 Uiso 0.5 1 calc R U P . .
H75K H 0.2171 0.7403 0.8068 0.630 Uiso 0.5 1 calc R U P . .
H75L H 0.2326 0.7733 0.7716 0.630 Uiso 0.5 1 calc R U P . .
O444 O 0.2703(9) 0.8343(15) 0.7985(6) 0.69(3) Uani 1 1 d . . . . .
C8K C 0.724(3) 0.3745(18) 0.8869(11) 0.68(4) Uani 1 1 d . . . . .
H8K1 H 0.7522 0.3603 0.8658 1.018 Uiso 0.5 1 calc R U P . .
H8K2 H 0.7407 0.3542 0.9090 1.018 Uiso 0.5 1 calc R U P . .
H8K3 H 0.7216 0.4106 0.8886 1.018 Uiso 0.5 1 calc R U P . .
H8K4 H 0.7241 0.3898 0.9098 1.018 Uiso 0.5 1 calc R U P . .
H8K5 H 0.7357 0.3958 0.8666 1.018 Uiso 0.5 1 calc R U P . .
H8K6 H 0.7547 0.3395 0.8870 1.018 Uiso 0.5 1 calc R U P . .
C2K C 0.177(4) 0.5156(14) 0.5088(12) 0.82(7) Uani 1 1 d . . . . .
H2K1 H 0.1697 0.5104 0.4841 1.223 Uiso 1 1 calc R U . . .
H2K2 H 0.1387 0.5199 0.5246 1.223 Uiso 1 1 calc R U . . .
H2K3 H 0.2114 0.4854 0.5179 1.223 Uiso 1 1 calc R U . . .
C1K C 0.202(4) 0.576(3) 0.5085(13) 0.68(6) Uani 1 1 d . . . . .
H1K H 0.2378 0.5804 0.4920 0.818 Uiso 1 1 calc R U . . .
C6K C 0.4583(15) 0.6446(16) 0.4672(7) 0.57(3) Uani 1 1 d . . . . .
H6K1 H 0.4934 0.6586 0.4629 0.856 Uiso 1 1 calc R U . . .
H6K2 H 0.4181 0.6731 0.4688 0.856 Uiso 1 1 calc R U . . .
H6K3 H 0.4587 0.6237 0.4470 0.856 Uiso 1 1 calc R U . . .
OS2 O 0.4538(13) 0.7615(15) 0.8516(4) 1.26(7) Uani 1 1 d D . . . .
C966 C 0.659(3) 0.4558(10) 0.5769(12) 0.61(5) Uani 1 1 d D . . . .
H966 H 0.6981 0.4624 0.5824 0.733 Uiso 1 1 calc R U . . .
C967 C 0.661(2) 0.3976(10) 0.5878(11) 0.62(4) Uani 1 1 d D . . . .
H96A H 0.6965 0.3740 0.5736 0.933 Uiso 1 1 calc R U . . .
H96B H 0.6215 0.3932 0.5827 0.933 Uiso 1 1 calc R U . . .
H96C H 0.6681 0.3898 0.6137 0.933 Uiso 1 1 calc R U . . .
O123 O 0.1631(14) 0.5769(7) 1.0328(5) 0.446(17) Uani 1 1 d D . . . .
C836 C 0.706(2) 0.4331(9) 0.7301(10) 0.73(6) Uani 1 1 d D . . . .
H83A H 0.7275 0.3997 0.7425 1.100 Uiso 1 1 calc R U . . .
H83B H 0.7101 0.4295 0.7038 1.100 Uiso 1 1 calc R U . . .
H83C H 0.6608 0.4444 0.7384 1.100 Uiso 1 1 calc R U . . .
C830 C 0.107(2) 0.5284(15) 1.0853(10) 0.80(3) Uani 1 1 d D . . . .
H830 H 0.0734 0.5194 1.0746 0.955 Uiso 1 1 calc R U . . .
C832 C 0.177(2) 0.4974(10) 1.0748(9) 0.80(3) Uani 1 1 d D . . . .
H83A H 0.1849 0.4606 1.0816 1.194 Uiso 1 1 calc R U . . .
H83B H 0.2050 0.5098 1.0877 1.194 Uiso 1 1 calc R U . . .
H83C H 0.1859 0.5022 1.0486 1.194 Uiso 1 1 calc R U . . .
C650 C -0.010(3) 0.4342(13) 0.7812(9) 0.48(4) Uani 1 1 d D . . . .
H65A H -0.0513 0.4482 0.7946 0.570 Uiso 1 1 calc R U . . .
H65B H 0.0237 0.4391 0.7949 0.570 Uiso 1 1 calc R U . . .
C652 C 0.0056(18) 0.3757(17) 0.7729(13) 1.16(17) Uani 1 1 d D . . . .
H652 H 0.0448 0.3583 0.7575 1.397 Uiso 1 1 calc R U . . .
C681 C 0.001(2) 0.3577(11) 0.8146(13) 0.89(8) Uani 1 1 d D . . . .
H68A H 0.0343 0.3640 0.8269 1.333 Uiso 1 1 calc R U . . .
H68B H 0.0062 0.3207 0.8171 1.333 Uiso 1 1 calc R U . . .
H68C H -0.0405 0.3773 0.8257 1.333 Uiso 1 1 calc R U . . .
C680 C -0.0602(16) 0.3710(15) 0.7638(12) 0.75(7) Uani 1 1 d D . . . .
H68D H -0.0689 0.3843 0.7387 1.118 Uiso 1 1 calc R U . . .
H68E H -0.0941 0.3912 0.7804 1.118 Uiso 1 1 calc R U . . .
H68F H -0.0579 0.3346 0.7666 1.118 Uiso 1 1 calc R U . . .
C4A C 0.701(2) 0.5143(8) 0.7152(9) 0.80(4) Uani 1 1 d D . . . .
H4A1 H 0.6645 0.5070 0.7064 0.955 Uiso 1 1 calc R U . . .
H4A2 H 0.7280 0.5213 0.6942 0.955 Uiso 1 1 calc R U . . .
C3A C 0.4489(14) 0.416(3) 1.0157(12) 1.08(7) Uani 1 1 d D . . . .
H3A H 0.4571 0.3864 0.9997 1.292 Uiso 1 1 calc R U . . .
C1A C 0.3734(13) 0.4405(11) 1.0113(5) 0.59(3) Uani 1 1 d D . . . .
H1A1 H 0.3574 0.4173 0.9990 0.714 Uiso 1 1 calc R U . . .
H1A2 H 0.3496 0.4481 1.0352 0.714 Uiso 1 1 calc R U . . .
C7A C 0.105(3) 0.5304(13) 1.1275(9) 0.80(3) Uani 1 1 d D . . . .
H7A1 H 0.0986 0.4988 1.1392 1.194 Uiso 1 1 calc R U . . .
H7A2 H 0.0693 0.5606 1.1353 1.194 Uiso 1 1 calc R U . . .
H7A3 H 0.1444 0.5332 1.1345 1.194 Uiso 1 1 calc R U . . .
C6A C 0.116(3) 0.5836(16) 1.0732(10) 0.80(3) Uani 1 1 d D . . . .
H6A1 H 0.1365 0.5943 1.0922 0.955 Uiso 1 1 calc R U . . .
H6A2 H 0.0743 0.6102 1.0698 0.955 Uiso 1 1 calc R U . . .
C1B C 0.735(2) 0.4733(13) 0.7389(11) 0.80(4) Uani 1 1 d D . . . .
H1B H 0.7807 0.4617 0.7294 0.955 Uiso 1 1 calc R U . . .
C2B C 0.733(3) 0.4752(15) 0.7791(11) 0.80(4) Uani 1 1 d D . . . .
H2B1 H 0.7717 0.4797 0.7859 1.194 Uiso 1 1 calc R U . . .
H2B2 H 0.7291 0.4428 0.7907 1.194 Uiso 1 1 calc R U . . .
H2B3 H 0.6963 0.5042 0.7870 1.194 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
N0 C1 1.3900 . ?
N0 C5 1.3900 . ?
C1 C2 1.3900 . ?
C1 C501 1.498(18) . ?
C2 C3 1.3900 . ?
C3 O31 1.364(11) . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C6 N512 1.354(12) . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C10 O708 1.244(13) . ?
C10 N513 1.350(14) . ?
C10 C155 1.528(18) . ?
N10 C11 1.3900 . ?
N10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 C506 1.490(14) . ?
C12 C13 1.3900 . ?
C13 O29 1.350(12) . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 N511 1.323(14) . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C20 C102 1.488(16) . ?
N20 C21 1.3900 . ?
N20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C21 C512 1.502(16) . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 O27 1.517(13) . ?
C24 C25 1.3900 . ?
C24 C29 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C26 N510 1.414(12) . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
S3 OS1 1.390(16) . ?
S3 C433 1.733(16) . ?
S3 C8K 2.06(5) . ?
C30 O607 1.221(17) . ?
C30 N608 1.359(17) . ?
C30 C169 1.48(2) . ?
C032 S4 1.530(16) . ?
N30 C31 1.3900 . ?
N30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C31 C513 1.459(13) . ?
C32 C33 1.3900 . ?
C33 O25 1.378(10) . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C36 N509 1.410(12) . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C40 O36 1.430(12) . ?
C40 C364 1.55(2) . ?
C045 O16 1.459(11) . ?
C045 C075 1.537(14) . ?
N40 C41 1.3900 . ?
N40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 C518 1.467(18) . ?
C42 C43 1.3900 . ?
C43 O23 1.375(11) . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C46 C093 1.562(12) . ?
C47 N50 1.371(14) . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C48 C53 1.51(2) . ?
N50 C51 1.304(18) . ?
C51 N508 1.391(17) . ?
C51 C52 1.34(2) . ?
C052 O15 1.292(14) . ?
C052 N506 1.377(13) . ?
C052 C79 1.431(16) . ?
C52 C53 1.31(2) . ?
C53 O22 1.504(18) . ?
C056 C74 1.512(13) . ?
Cl12 C386 1.66(3) . ?
C062 C146 1.585(13) . ?
N608 C165 1.447(16) . ?
N54 C55 1.3900 . ?
N54 C59 1.3900 . ?
C55 C56 1.3900 . ?
C55 C270 1.52(2) . ?
C56 C57 1.3900 . ?
C57 O20 1.339(11) . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C60 C230 1.554(14) . ?
C61 N64 1.358(12) . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C62 C67 1.492(14) . ?
C65 N64 1.287(14) . ?
C65 N507 1.434(15) . ?
C65 C66 1.473(13) . ?
C66 C67 1.508(15) . ?
C67 O19 1.510(16) . ?
C69 N68 1.274(13) . ?
C69 C70 1.406(15) . ?
C69 C246 1.585(17) . ?
C70 C71 1.389(15) . ?
C71 O17 1.364(13) . ?
C71 C72 1.386(15) . ?
C72 C75 1.401(14) . ?
C72 C73 1.420(15) . ?
C73 N68 1.400(13) . ?
C73 C74 1.412(14) . ?
C74 C77 1.382(14) . ?
C075 C206 1.537(13) . ?
C075 C213 1.546(14) . ?
C75 C76 1.344(13) . ?
C76 C81 1.458(15) . ?
C76 C77 1.492(15) . ?
C77 N78 1.348(13) . ?
C078 C202 1.557(14) . ?
C79 N78 1.291(13) . ?
C79 C80 1.478(15) . ?
C80 C81 1.324(14) . ?
C81 O16 1.300(13) . ?
N612 C289 1.334(17) . ?
N612 C197 1.379(16) . ?
N82 C83 1.3900 . ?
N82 C87 1.3900 . ?
C83 N506 1.358(10) . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 O14 1.376(11) . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
C86 C91 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C88 C604 1.41(2) . ?
C89 N92 1.376(15) . ?
C89 C90 1.3900 . ?
C90 C95 1.34(2) . ?
C90 C91 1.3900 . ?
C93 N92 1.261(18) . ?
C93 C94 1.428(19) . ?
C93 C295 1.53(2) . ?
C94 C95 1.36(2) . ?
C95 O13 1.372(18) . ?
C096 C174 1.539(16) . ?
C97 N96 1.319(17) . ?
C97 N505 1.39(2) . ?
C97 C98 1.38(2) . ?
C98 C99 1.35(2) . ?
C99 O11 1.354(18) . ?
C99 C100 1.369(19) . ?
C100 C103 1.51(2) . ?
C100 C101 1.43(2) . ?
C101 C102 1.362(17) . ?
C101 N96 1.410(17) . ?
C102 C105 1.49(2) . ?
C103 C104 1.40(2) . ?
C104 C105 1.45(3) . ?
C104 C109 1.47(2) . ?
C105 N106 1.32(2) . ?
C107 N106 1.324(19) . ?
C107 C108 1.33(2) . ?
C107 C328 1.46(2) . ?
C108 C109 1.32(2) . ?
C109 O10 1.38(2) . ?
C110 N504 1.38(2) . ?
C110 C115 1.44(2) . ?
C110 C111 1.52(2) . ?
C111 C112 1.35(2) . ?
C112 C113 1.34(2) . ?
C113 C114 1.47(2) . ?
C114 C119 1.42(2) . ?
C114 C115 1.437(19) . ?
C115 N116 1.411(16) . ?
N116 C117 1.363(14) . ?
C117 C118 1.405(15) . ?
C117 C523 1.551(17) . ?
C118 C119 1.344(16) . ?
C119 O8 1.393(16) . ?
C120 C121 1.3900 . ?
C120 C125 1.3900 . ?
C120 N503 1.353(12) . ?
C121 C122 1.3900 . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C124 C129 1.3900 . ?
C125 N126 1.3900 . ?
N126 C127 1.3900 . ?
C127 C128 1.3900 . ?
C127 C299 1.47(2) . ?
C128 C129 1.3900 . ?
C129 O6 1.391(14) . ?
C130 N501 1.369(15) . ?
C130 C131 1.3900 . ?
C130 C135 1.3900 . ?
C131 C132 1.3900 . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C134 C135 1.3900 . ?
C134 C139 1.3900 . ?
C135 N136 1.3900 . ?
N136 C137 1.3900 . ?
C137 C138 1.3900 . ?
C137 C327 1.489(17) . ?
C138 C139 1.3900 . ?
C139 O3 1.383(13) . ?
C141 N140 1.340(15) . ?
C141 C528 1.45(2) . ?
C141 C142 1.430(18) . ?
C142 C143 1.320(16) . ?
C143 O46 1.410(16) . ?
C143 C144 1.454(18) . ?
C144 C147 1.351(14) . ?
C144 C145 1.462(15) . ?
C145 N140 1.351(13) . ?
C145 C146 1.417(14) . ?
C146 C149 1.374(13) . ?
C147 C148 1.390(14) . ?
C148 C153 1.447(14) . ?
C148 C149 1.460(14) . ?
C149 N150 1.374(12) . ?
C151 N150 1.293(12) . ?
C151 C152 1.424(14) . ?
C151 N513 1.370(12) . ?
C152 C153 1.354(14) . ?
C153 O45 1.354(13) . ?
C155 N154 1.326(14) . ?
C155 C156 1.339(16) . ?
C156 C157 1.338(17) . ?
C157 O37 1.298(15) . ?
C157 C158 1.504(18) . ?
C158 C161 1.378(17) . ?
C158 C159 1.417(15) . ?
C159 N154 1.397(15) . ?
C159 C160 1.463(15) . ?
C160 C163 1.457(16) . ?
C160 C196 1.463(13) . ?
C161 C162 1.362(16) . ?
C162 C163 1.448(16) . ?
C162 C167 1.477(18) . ?
C163 N164 1.390(14) . ?
C164 C188 1.459(15) . ?
C165 N164 1.322(14) . ?
C165 C166 1.381(16) . ?
C166 C167 1.347(16) . ?
C167 O36 1.364(16) . ?
C169 N168 1.312(16) . ?
C169 C170 1.379(18) . ?
C170 C171 1.372(19) . ?
C171 O40 1.354(17) . ?
C171 C172 1.393(19) . ?
C172 C175 1.358(18) . ?
C172 C173 1.51(2) . ?
C173 N168 1.295(17) . ?
C173 C174 1.412(18) . ?
C174 C177 1.412(17) . ?
C175 C176 1.410(18) . ?
C176 C181 1.423(19) . ?
C176 C177 1.501(19) . ?
C177 N178 1.394(15) . ?
C179 N178 1.327(16) . ?
C179 C180 1.458(19) . ?
C179 C277 1.434(19) . ?
C180 C181 1.368(18) . ?
C181 O41 1.386(17) . ?
C183 N182 1.338(16) . ?
C183 N2 1.397(16) . ?
C183 C184 1.382(18) . ?
C184 C185 1.44(3) . ?
C185 O609 1.340(18) . ?
C185 C186 1.44(4) . ?
C186 C189 1.37(2) . ?
C186 C187 1.36(2) . ?
C187 N182 1.433(16) . ?
C187 C188 1.417(18) . ?
C188 C191 1.434(17) . ?
C189 C190 1.33(2) . ?
C190 C195 1.391(15) . ?
C190 C191 1.417(19) . ?
C191 N192 1.425(13) . ?
C193 N192 1.341(12) . ?
C193 C194 1.400(14) . ?
C193 C289 1.63(2) . ?
C194 C195 1.371(15) . ?
C195 O123 1.427(15) . ?
C197 N196 1.354(14) . ?
C197 C198 1.404(17) . ?
C198 C199 1.465(17) . ?
C199 O48 1.358(15) . ?
C199 C200 1.422(17) . ?
C200 C203 1.410(16) . ?
C200 C201 1.424(17) . ?
C201 C202 1.391(14) . ?
C201 N196 1.411(14) . ?
C202 C205 1.424(15) . ?
C203 C204 1.395(16) . ?
C204 C209 1.365(15) . ?
C204 C205 1.411(16) . ?
C205 N206 1.387(14) . ?
C207 N206 1.271(13) . ?
C207 C208 1.422(17) . ?
C207 C272 1.510(19) . ?
C208 C209 1.366(15) . ?
C209 O47 1.348(13) . ?
O609 C279 1.529(17) . ?
O611 C289 1.14(2) . ?
C222 O14 1.470(13) . ?
C222 C700 1.64(3) . ?
C232 O48 1.434(12) . ?
C232 C308 1.467(17) . ?
C246 O18 1.245(14) . ?
C246 N507 1.330(16) . ?
C267 C522 1.500(14) . ?
C267 C395 1.480(15) . ?
C267 C368 1.568(16) . ?
C270 O21 1.293(16) . ?
C270 N508 1.279(17) . ?
C272 O42 1.202(17) . ?
C272 O43 1.353(15) . ?
C273 C326 1.396(16) . ?
C276 O40 1.345(15) . ?
C276 C606 1.86(5) . ?
C277 O44 1.191(16) . ?
C277 N2 1.443(18) . ?
C279 C391 1.527(16) . ?
C284 C525 1.497(14) . ?
C291 O46 1.478(12) . ?
C291 C326 1.500(18) . ?
C295 O12 1.274(19) . ?
C295 N505 1.343(17) . ?
C299 O707 1.214(17) . ?
C299 N502 1.322(19) . ?
C302 C700 1.47(3) . ?
C308 C339 1.49(2) . ?
C308 C389 1.538(18) . ?
C311 O3 1.464(16) . ?
C311 C350 1.68(2) . ?
C319 O8 1.466(15) . ?
C319 C431 1.51(2) . ?
C325 C525 1.559(15) . ?
C326 C369 1.539(16) . ?
C327 O2 1.14(2) . ?
C327 O1 1.38(2) . ?
C328 O9 1.31(2) . ?
C328 N504 1.260(18) . ?
C331 O39 1.444(13) . ?
C336 C3A 1.556(19) . ?
C340 O4 1.256(18) . ?
C340 N501 1.35(2) . ?
C340 C901 1.56(2) . ?
O753 S014 1.401(17) . ?
C343 C429 1.287(16) . ?
C343 C527 1.549(18) . ?
C343 C399 1.52(2) . ?
C350 C421 1.49(2) . ?
C350 C425 1.54(2) . ?
C356 O43 1.446(13) . ?
C358 O13 1.455(17) . ?
C358 C398 1.64(2) . ?
C359 C825 1.534(19) . ?
C360 O1 1.428(13) . ?
C361 C606 1.72(6) . ?
C364 C419 1.257(16) . ?
C364 C414 1.52(2) . ?
C371 S014 1.851(19) . ?
C373 O11 1.51(2) . ?
C373 C831 1.592(19) . ?
C380 Cl3 1.581(17) . ?
C380 Cl2 1.699(16) . ?
C380 Cl1 1.845(16) . ?
C382 S014 1.913(15) . ?
C385 C700 1.63(3) . ?
C386 Cl11 1.69(2) . ?
C386 Cl10 1.75(2) . ?
C387 C613 1.328(18) . ?
C387 O37 1.399(16) . ?
C391 C408 1.40(3) . ?
C391 C704 1.62(3) . ?
C392 O10 1.501(17) . ?
C392 C1K 1.68(5) . ?
C398 C417 1.46(2) . ?
C398 C409 1.54(3) . ?
C402 O22 1.533(19) . ?
C402 C966 1.60(4) . ?
C403 O41 1.397(16) . ?
C403 C706 1.79(3) . ?
S4 OS2 1.47(2) . ?
S4 C406 1.758(15) . ?
C405 C825 1.67(2) . ?
C411 C831 1.30(4) . ?
C415 C431 1.60(3) . ?
C418 C706 1.67(4) . ?
C420 C821 1.40(3) . ?
C428 C706 1.33(3) . ?
C431 C823 1.53(3) . ?
C434 C1K 1.40(9) . ?
C436 C831 1.63(4) . ?
C439 C3A 1.558(16) . ?
C500 O33 1.380(15) . ?
C501 O32 1.205(16) . ?
C501 O33 1.305(16) . ?
C503 O31 1.473(16) . ?
C503 C827 1.60(2) . ?
C505 C827 1.55(3) . ?
C506 O30 1.272(13) . ?
C506 N512 1.323(14) . ?
C508 O29 1.380(14) . ?
C508 C509 1.499(18) . ?
C509 C510 1.499(19) . ?
C509 C511 1.48(2) . ?
C512 O28 1.317(18) . ?
C512 N511 1.252(19) . ?
C513 O26 1.193(12) . ?
C513 N510 1.437(14) . ?
C514 O25 1.435(12) . ?
C514 C515 1.547(16) . ?
C515 C516 1.553(17) . ?
C515 C517 1.515(18) . ?
C518 O24 1.205(17) . ?
C518 N509 1.337(15) . ?
C519 O23 1.454(14) . ?
C519 C520 1.51(2) . ?
C520 C521 1.37(2) . ?
C520 C602 1.48(3) . ?
C522 O17 1.445(13) . ?
C523 O7 1.203(13) . ?
C523 N503 1.389(15) . ?
C525 C526 1.539(15) . ?
C526 O47 1.474(13) . ?
C527 O45 1.381(12) . ?
C528 O38 1.24(2) . ?
C528 O39 1.387(17) . ?
N900 C901 1.3900 . ?
N900 C905 1.3900 . ?
C901 C902 1.3900 . ?
C902 C903 1.3900 . ?
C903 O5 1.368(16) . ?
C903 C904 1.3900 . ?
C904 C905 1.3900 . ?
C904 C909 1.3900 . ?
C905 C906 1.3900 . ?
C906 C907 1.3900 . ?
C906 N502 1.411(18) . ?
C907 C908 1.3900 . ?
C908 C909 1.3900 . ?
O5 C650 1.33(2) . ?
O6 C820 1.422(19) . ?
O19 C1A 1.636(17) . ?
O20 C824 1.497(14) . ?
O27 C4A 1.53(3) . ?
S2 O444 1.48(3) . ?
S2 C750 1.733(16) . ?
S2 C752 1.918(15) . ?
C614 C613 1.41(3) . ?
C613 C829 1.48(3) . ?
C606 C6K 2.10(6) . ?
C603 C966 1.45(5) . ?
C821 C820 1.64(4) . ?
C821 C822 1.78(4) . ?
C824 C825 1.62(2) . ?
C827 C826 1.373(19) . ?
C2K C1K 1.87(6) . ?
C966 C967 1.564(19) . ?
O123 C6A 1.70(4) . ?
C836 C1B 1.504(15) . ?
C830 C832 1.51(2) . ?
C830 C6A 1.577(19) . ?
C830 C7A 1.532(19) . ?
C650 C652 1.55(2) . ?
C652 C680 1.56(2) . ?
C652 C681 1.55(2) . ?
C4A C1B 1.39(2) . ?
C3A C1A 1.587(19) . ?
C1B C2B 1.46(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
C1 N0 C5 120.0 . . ?
N0 C1 C2 120.0 . . ?
N0 C1 C501 115.4(10) . . ?
C2 C1 C501 123.9(10) . . ?
C3 C2 C1 120.0 . . ?
O31 C3 C4 117.3(8) . . ?
O31 C3 C2 122.6(8) . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C9 120.0 . . ?
C5 C4 C9 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 N0 120.0 . . ?
C4 C5 N0 120.0 . . ?
N512 C6 C5 113.2(7) . . ?
N512 C6 C7 126.6(7) . . ?
C5 C6 C7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C7 C8 C9 120.0 . . ?
C8 C9 C4 120.0 . . ?
O708 C10 N513 123.9(15) . . ?
O708 C10 C155 118.3(16) . . ?
N513 C10 C155 117.8(14) . . ?
C11 N10 C15 120.0 . . ?
C12 C11 N10 120.0 . . ?
C12 C11 C506 128.0(10) . . ?
N10 C11 C506 111.2(10) . . ?
C13 C12 C11 120.0 . . ?
O29 C13 C14 118.7(8) . . ?
O29 C13 C12 121.3(8) . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C19 120.0 . . ?
C15 C14 C19 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 N10 120.0 . . ?
C14 C15 N10 120.0 . . ?
N511 C16 C15 114.3(8) . . ?
N511 C16 C17 125.7(8) . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C21 N20 C25 120.0 . . ?
N20 C21 C22 120.0 . . ?
N20 C21 C512 114.2(11) . . ?
C22 C21 C512 125.4(11) . . ?
C23 C22 C21 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 O27 123.9(8) . . ?
C22 C23 O27 116.0(8) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 C29 120.0 . . ?
C25 C24 C29 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 N20 120.0 . . ?
C24 C25 N20 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 N510 113.3(7) . . ?
C27 C26 N510 125.9(7) . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C24 120.0 . . ?
OS1 S3 C433 113.9(17) . . ?
OS1 S3 C8K 97.0(19) . . ?
C433 S3 C8K 113.8(17) . . ?
O607 C30 N608 128(2) . . ?
O607 C30 C169 118.6(18) . . ?
N608 C30 C169 113.4(17) . . ?
C31 N30 C35 120.0 . . ?
N30 C31 C32 120.0 . . ?
N30 C31 C513 119.7(8) . . ?
C32 C31 C513 120.3(8) . . ?
C33 C32 C31 120.0 . . ?
O25 C33 C32 122.3(6) . . ?
O25 C33 C34 117.7(6) . . ?
C32 C33 C34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 C39 120.0 . . ?
C35 C34 C39 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 N30 120.0 . . ?
C34 C35 N30 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 N509 114.0(6) . . ?
C37 C36 N509 125.7(6) . . ?
C38 C37 C36 120.0 . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C34 120.0 . . ?
O36 C40 C364 109.8(13) . . ?
O16 C045 C075 104.3(9) . . ?
C41 N40 C45 120.0 . . ?
C42 C41 N40 120.0 . . ?
C42 C41 C518 124.9(8) . . ?
N40 C41 C518 115.0(8) . . ?
C41 C42 C43 120.0 . . ?
O23 C43 C42 121.9(8) . . ?
O23 C43 C44 118.1(8) . . ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 C49 120.0 . . ?
C43 C44 C49 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 N40 120.0 . . ?
C46 C45 N40 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 C093 118.6(6) . . ?
C45 C46 C093 121.3(6) . . ?
N50 C47 C48 121.9(8) . . ?
N50 C47 C46 117.8(8) . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 C53 112.2(10) . . ?
C49 C48 C53 127.8(10) . . ?
C48 C49 C44 120.0 . . ?
C51 N50 C47 117.1(14) . . ?
N50 C51 N508 115.5(17) . . ?
N50 C51 C52 130(2) . . ?
N508 C51 C52 114(2) . . ?
O15 C052 N506 118.9(16) . . ?
O15 C052 C79 125.2(14) . . ?
N506 C052 C79 115.7(14) . . ?
C53 C52 C51 113(2) . . ?
C52 C53 O22 128(2) . . ?
C52 C53 C48 125.2(15) . . ?
O22 C53 C48 106.5(18) . . ?
C30 N608 C165 125.0(14) . . ?
C55 N54 C59 120.0 . . ?
C56 C55 N54 120.0 . . ?
C56 C55 C270 127.7(10) . . ?
N54 C55 C270 112.1(10) . . ?
C55 C56 C57 120.0 . . ?
O20 C57 C58 121.0(7) . . ?
O20 C57 C56 119.0(7) . . ?
C58 C57 C56 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 C63 120.0 . . ?
C57 C58 C63 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 N54 120.0 . . ?
C60 C59 N54 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 C230 121.8(7) . . ?
C59 C60 C230 117.8(7) . . ?
N64 C61 C62 123.6(9) . . ?
N64 C61 C60 116.4(9) . . ?
C62 C61 C60 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 C67 130.2(10) . . ?
C63 C62 C67 109.5(10) . . ?
C62 C63 C58 120.0 . . ?
N64 C65 N507 110.8(14) . . ?
N64 C65 C66 123.1(14) . . ?
N507 C65 C66 126.1(15) . . ?
C67 C66 C65 128.1(14) . . ?
C62 C67 C66 99.3(14) . . ?
C62 C67 O19 154.3(18) . . ?
C66 C67 O19 105.6(11) . . ?
N68 C69 C70 128.9(13) . . ?
N68 C69 C246 114.6(15) . . ?
C70 C69 C246 116.2(16) . . ?
C71 C70 C69 114.2(12) . . ?
O17 C71 C72 113.6(15) . . ?
O17 C71 C70 125.4(16) . . ?
C72 C71 C70 121.0(13) . . ?
C71 C72 C75 124.1(14) . . ?
C71 C72 C73 119.2(15) . . ?
C75 C72 C73 116.7(15) . . ?
N68 C73 C74 117.1(13) . . ?
N68 C73 C72 119.7(15) . . ?
C74 C73 C72 123.1(14) . . ?
C77 C74 C73 118.9(13) . . ?
C77 C74 C056 120.3(13) . . ?
C73 C74 C056 120.7(12) . . ?
C206 C075 C213 110.7(10) . . ?
C206 C075 C045 106.9(11) . . ?
C213 C075 C045 111.6(10) . . ?
C76 C75 C72 122.4(13) . . ?
C75 C76 C81 120.9(14) . . ?
C75 C76 C77 120.7(13) . . ?
C81 C76 C77 118.2(15) . . ?
N78 C77 C74 121.2(13) . . ?
N78 C77 C76 121.0(13) . . ?
C74 C77 C76 117.7(14) . . ?
N78 C79 C052 116.9(15) . . ?
N78 C79 C80 124.6(12) . . ?
C052 C79 C80 118.4(15) . . ?
C81 C80 C79 120.2(13) . . ?
O16 C81 C80 124.2(15) . . ?
O16 C81 C76 118.5(13) . . ?
C80 C81 C76 117.3(14) . . ?
C289 N612 C197 125.0(15) . . ?
C83 N82 C87 120.0 . . ?
N506 C83 C84 127.7(7) . . ?
N506 C83 N82 111.8(7) . . ?
C84 C83 N82 120.0 . . ?
C85 C84 C83 120.0 . . ?
O14 C85 C84 121.2(7) . . ?
O14 C85 C86 118.5(7) . . ?
C84 C85 C86 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 C91 120.0 . . ?
C85 C86 C91 120.0 . . ?
C86 C87 C88 120.0 . . ?
C86 C87 N82 120.0 . . ?
C88 C87 N82 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 C604 119.5(8) . . ?
C89 C88 C604 120.5(8) . . ?
N92 C89 C88 115.0(10) . . ?
N92 C89 C90 123.6(10) . . ?
C88 C89 C90 120.0 . . ?
C95 C90 C91 120.3(13) . . ?
C95 C90 C89 117.2(13) . . ?
C91 C90 C89 120.0 . . ?
C90 C91 C86 120.0 . . ?
N92 C93 C94 125.0(17) . . ?
N92 C93 C295 117(2) . . ?
C94 C93 C295 117(2) . . ?
C95 C94 C93 116.5(18) . . ?
C90 C95 C94 121(2) . . ?
C90 C95 O13 117.7(18) . . ?
C94 C95 O13 121(2) . . ?
N96 C97 N505 117(2) . . ?
N96 C97 C98 121(2) . . ?
N505 C97 C98 122(2) . . ?
C99 C98 C97 117(2) . . ?
O11 C99 C98 125(2) . . ?
O11 C99 C100 110(2) . . ?
C98 C99 C100 124.7(18) . . ?
C99 C100 C103 130(2) . . ?
C99 C100 C101 118.2(19) . . ?
C103 C100 C101 111.9(19) . . ?
C102 C101 N96 121.4(18) . . ?
C102 C101 C100 123.5(19) . . ?
N96 C101 C100 115.0(19) . . ?
C101 C102 C105 124.6(18) . . ?
C101 C102 C20 120.3(17) . . ?
C105 C102 C20 115.0(18) . . ?
C104 C103 C100 126(2) . . ?
C103 C104 C105 119(3) . . ?
C103 C104 C109 122(3) . . ?
C105 C104 C109 118.8(19) . . ?
N106 C105 C104 121(2) . . ?
N106 C105 C102 123.9(19) . . ?
C104 C105 C102 114(2) . . ?
N106 C107 C108 131(2) . . ?
N106 C107 C328 111.7(17) . . ?
C108 C107 C328 117(2) . . ?
C109 C108 C107 119(2) . . ?
O10 C109 C108 135(2) . . ?
O10 C109 C104 110(2) . . ?
C108 C109 C104 115.2(19) . . ?
N504 C110 C115 122(2) . . ?
N504 C110 C111 127.9(18) . . ?
C115 C110 C111 110(2) . . ?
C112 C111 C110 126(2) . . ?
C113 C112 C111 121(2) . . ?
C112 C113 C114 122(2) . . ?
C119 C114 C115 114(2) . . ?
C119 C114 C113 130(2) . . ?
C115 C114 C113 115.7(19) . . ?
N116 C115 C110 110(2) . . ?
N116 C115 C114 124.4(17) . . ?
C110 C115 C114 126(2) . . ?
C117 N116 C115 114.2(14) . . ?
N116 C117 C118 125.6(15) . . ?
N116 C117 C523 116.6(16) . . ?
C118 C117 C523 117.6(15) . . ?
C119 C118 C117 117.5(15) . . ?
C118 C119 C114 123.8(17) . . ?
C118 C119 O8 126.5(17) . . ?
C114 C119 O8 110(2) . . ?
C121 C120 C125 120.0 . . ?
C121 C120 N503 126.1(6) . . ?
C125 C120 N503 113.2(5) . . ?
C120 C121 C122 120.0 . . ?
C123 C122 C121 120.0 . . ?
C122 C123 C124 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 C129 120.0 . . ?
C123 C124 C129 120.0 . . ?
N126 C125 C124 120.0 . . ?
N126 C125 C120 120.0 . . ?
C124 C125 C120 120.0 . . ?
C125 N126 C127 120.0 . . ?
N126 C127 C128 120.0 . . ?
N126 C127 C299 116.2(10) . . ?
C128 C127 C299 123.3(10) . . ?
C129 C128 C127 120.0 . . ?
C128 C129 C124 120.0 . . ?
C128 C129 O6 122.8(8) . . ?
C124 C129 O6 117.1(8) . . ?
N501 C130 C131 125.0(7) . . ?
N501 C130 C135 114.7(7) . . ?
C131 C130 C135 120.0 . . ?
C130 C131 C132 120.0 . . ?
C133 C132 C131 120.0 . . ?
C134 C133 C132 120.0 . . ?
C133 C134 C135 120.0 . . ?
C133 C134 C139 120.0 . . ?
C135 C134 C139 120.0 . . ?
N136 C135 C134 120.0 . . ?
N136 C135 C130 120.0 . . ?
C134 C135 C130 120.0 . . ?
C135 N136 C137 120.0 . . ?
C138 C137 N136 120.0 . . ?
C138 C137 C327 118.8(11) . . ?
N136 C137 C327 120.9(11) . . ?
C137 C138 C139 120.0 . . ?
O3 C139 C138 119.7(8) . . ?
O3 C139 C134 120.3(8) . . ?
C138 C139 C134 120.0 . . ?
N140 C141 C528 122(2) . . ?
N140 C141 C142 124.4(16) . . ?
C528 C141 C142 113.8(19) . . ?
C143 C142 C141 116.7(16) . . ?
C142 C143 O46 128.4(18) . . ?
C142 C143 C144 123.5(15) . . ?
O46 C143 C144 108.1(18) . . ?
C147 C144 C143 125.7(17) . . ?
C147 C144 C145 119.5(14) . . ?
C143 C144 C145 114.8(15) . . ?
N140 C145 C146 120.8(15) . . ?
N140 C145 C144 121.4(15) . . ?
C146 C145 C144 117.8(13) . . ?
C145 C146 C149 122.1(12) . . ?
C145 C146 C062 117.8(13) . . ?
C149 C146 C062 120.1(12) . . ?
C144 C147 C148 123.0(14) . . ?
C147 C148 C153 124.0(14) . . ?
C147 C148 C149 118.7(14) . . ?
C153 C148 C149 117.1(13) . . ?
N150 C149 C146 120.7(12) . . ?
N150 C149 C148 120.6(12) . . ?
C146 C149 C148 118.7(13) . . ?
N150 C151 C152 125.6(13) . . ?
N150 C151 N513 111.7(13) . . ?
C152 C151 N513 122.6(15) . . ?
C153 C152 C151 118.2(12) . . ?
O45 C153 C152 126.0(15) . . ?
O45 C153 C148 114.3(13) . . ?
C152 C153 C148 119.6(13) . . ?
N154 C155 C156 126.8(15) . . ?
N154 C155 C10 110.1(15) . . ?
C156 C155 C10 123.1(16) . . ?
C157 C156 C155 123.5(16) . . ?
O37 C157 C156 130(2) . . ?
O37 C157 C158 115.3(18) . . ?
C156 C157 C158 114.7(16) . . ?
C161 C158 C159 120.5(17) . . ?
C161 C158 C157 121.9(18) . . ?
C159 C158 C157 117.6(16) . . ?
N154 C159 C158 122.6(14) . . ?
N154 C159 C160 116.7(15) . . ?
C158 C159 C160 120.7(16) . . ?
C163 C160 C196 120.7(15) . . ?
C163 C160 C159 117.1(14) . . ?
C196 C160 C159 122.1(13) . . ?
C158 C161 C162 121.3(15) . . ?
C163 C162 C167 113.3(17) . . ?
C163 C162 C161 122.3(14) . . ?
C167 C162 C161 124.4(18) . . ?
N164 C163 C162 123.9(14) . . ?
N164 C163 C160 118.1(16) . . ?
C162 C163 C160 118.0(15) . . ?
N164 C165 C166 126.2(16) . . ?
N164 C165 N608 110.6(17) . . ?
C166 C165 N608 123.2(15) . . ?
C167 C166 C165 118.8(16) . . ?
C166 C167 O36 125.1(17) . . ?
C166 C167 C162 121.5(17) . . ?
O36 C167 C162 113.3(18) . . ?
N168 C169 C30 119.3(15) . . ?
N168 C169 C170 122(2) . . ?
C30 C169 C170 118.6(19) . . ?
C171 C170 C169 123.3(18) . . ?
C170 C171 O40 129.4(19) . . ?
C170 C171 C172 117.5(17) . . ?
O40 C171 C172 113.0(18) . . ?
C175 C172 C171 125.0(18) . . ?
C175 C172 C173 121(2) . . ?
C171 C172 C173 114(2) . . ?
N168 C173 C174 119.2(17) . . ?
N168 C173 C172 124.9(19) . . ?
C174 C173 C172 116(2) . . ?
C177 C174 C173 122.3(16) . . ?
C177 C174 C096 114.9(18) . . ?
C173 C174 C096 122.7(16) . . ?
C172 C175 C176 125.1(18) . . ?
C175 C176 C181 126.5(19) . . ?
C175 C176 C177 114.7(18) . . ?
C181 C176 C177 118.8(19) . . ?
N178 C177 C174 123.9(17) . . ?
N178 C177 C176 115.3(19) . . ?
C174 C177 C176 120.8(17) . . ?
N178 C179 C180 121.1(18) . . ?
N178 C179 C277 127.2(17) . . ?
C180 C179 C277 111.5(19) . . ?
C181 C180 C179 117.7(17) . . ?
C180 C181 C176 122.2(17) . . ?
C180 C181 O41 127(2) . . ?
C176 C181 O41 110.9(19) . . ?
N182 C183 N2 112.6(17) . . ?
N182 C183 C184 125.6(18) . . ?
N2 C183 C184 121.8(17) . . ?
C183 C184 C185 114.3(19) . . ?
O609 C185 C184 115(3) . . ?
O609 C185 C186 120(3) . . ?
C184 C185 C186 123.7(18) . . ?
C189 C186 C187 126.1(17) . . ?
C189 C186 C185 120(2) . . ?
C187 C186 C185 114(2) . . ?
C186 C187 N182 124.6(18) . . ?
C186 C187 C188 118.6(18) . . ?
N182 C187 C188 116.7(18) . . ?
C164 C188 C191 124.0(14) . . ?
C164 C188 C187 120.2(15) . . ?
C191 C188 C187 115.7(16) . . ?
C186 C189 C190 116.4(17) . . ?
C189 C190 C195 121(2) . . ?
C189 C190 C191 121.9(17) . . ?
C195 C190 C191 117(2) . . ?
C190 C191 N192 123.1(17) . . ?
C190 C191 C188 120.4(17) . . ?
N192 C191 C188 116.3(17) . . ?
N192 C193 C194 126.7(17) . . ?
N192 C193 C289 116.2(17) . . ?
C194 C193 C289 117.1(17) . . ?
C195 C194 C193 117.2(16) . . ?
C194 C195 C190 121.8(19) . . ?
C194 C195 O123 121.6(19) . . ?
C190 C195 O123 116.6(19) . . ?
N196 C197 N612 114.2(16) . . ?
N196 C197 C198 123.4(17) . . ?
N612 C197 C198 122.4(17) . . ?
C197 C198 C199 117.3(15) . . ?
O48 C199 C198 123.0(18) . . ?
O48 C199 C200 118.2(18) . . ?
C198 C199 C200 118.8(15) . . ?
C203 C200 C199 120.5(17) . . ?
C203 C200 C201 118.5(17) . . ?
C199 C200 C201 120.8(17) . . ?
C202 C201 C200 120.8(16) . . ?
C202 C201 N196 120.7(14) . . ?
C200 C201 N196 118.4(16) . . ?
C201 C202 C205 119.4(14) . . ?
C201 C202 C078 118.5(14) . . ?
C205 C202 C078 122.0(14) . . ?
C200 C203 C204 121.6(15) . . ?
C209 C204 C203 122.5(16) . . ?
C209 C204 C205 118.5(17) . . ?
C203 C204 C205 119.0(16) . . ?
N206 C205 C202 116.0(15) . . ?
N206 C205 C204 123.4(16) . . ?
C202 C205 C204 120.5(17) . . ?
N206 C207 C208 125.1(16) . . ?
N206 C207 C272 119.0(17) . . ?
C208 C207 C272 115.7(17) . . ?
C209 C208 C207 119.2(14) . . ?
C208 C209 O47 125.4(17) . . ?
C208 C209 C204 118.3(14) . . ?
O47 C209 C204 116.2(15) . . ?
C185 O609 C279 128(2) . . ?
O14 C222 C700 107.0(15) . . ?
O48 C232 C308 111.3(13) . . ?
O18 C246 N507 129.1(15) . . ?
O18 C246 C69 117.2(17) . . ?
N507 C246 C69 113.6(14) . . ?
C522 C267 C395 112.2(13) . . ?
C522 C267 C368 109.0(12) . . ?
C395 C267 C368 113.6(14) . . ?
O21 C270 N508 125(2) . . ?
O21 C270 C55 112.8(18) . . ?
N508 C270 C55 121.8(17) . . ?
O42 C272 O43 121.5(19) . . ?
O42 C272 C207 127.5(17) . . ?
O43 C272 C207 110.8(17) . . ?
O40 C276 C606 102.2(18) . . ?
O44 C277 C179 128.9(19) . . ?
O44 C277 N2 121.6(18) . . ?
C179 C277 N2 109.3(17) . . ?
O609 C279 C391 112.7(15) . . ?
O611 C289 N612 134(2) . . ?
O611 C289 C193 121.4(18) . . ?
N612 C289 C193 105.0(18) . . ?
O46 C291 C326 107.1(12) . . ?
O12 C295 N505 122(2) . . ?
O12 C295 C93 125(2) . . ?
N505 C295 C93 113(2) . . ?
O707 C299 N502 127(2) . . ?
O707 C299 C127 118(2) . . ?
N502 C299 C127 114.8(17) . . ?
C339 C308 C389 107.8(14) . . ?
C339 C308 C232 115.0(16) . . ?
C389 C308 C232 113.0(17) . . ?
O3 C311 C350 98.1(16) . . ?
O8 C319 C431 109.1(18) . . ?
C273 C326 C291 114.8(17) . . ?
C273 C326 C369 112.8(14) . . ?
C291 C326 C369 108.4(14) . . ?
O2 C327 O1 124.2(18) . . ?
O2 C327 C137 127(2) . . ?
O1 C327 C137 108.7(18) . . ?
O9 C328 N504 126(2) . . ?
O9 C328 C107 118.0(19) . . ?
N504 C328 C107 116(2) . . ?
O4 C340 N501 127(2) . . ?
O4 C340 C901 117(2) . . ?
N501 C340 C901 116.7(18) . . ?
C429 C343 C527 121(2) . . ?
C429 C343 C399 111.5(19) . . ?
C527 C343 C399 103.0(15) . . ?
C421 C350 C425 123(2) . . ?
C421 C350 C311 118.2(17) . . ?
C425 C350 C311 97.8(19) . . ?
O13 C358 C398 100.1(16) . . ?
C419 C364 C40 118.9(18) . . ?
C419 C364 C414 113(2) . . ?
C40 C364 C414 103.8(17) . . ?
O11 C373 C831 100.7(19) . . ?
Cl3 C380 Cl2 114.1(10) . . ?
Cl3 C380 Cl1 105.5(13) . . ?
Cl2 C380 Cl1 105.6(10) . . ?
Cl12 C386 Cl11 107.3(12) . . ?
Cl12 C386 Cl10 109.3(15) . . ?
Cl11 C386 Cl10 105.1(14) . . ?
C613 C387 O37 113.2(17) . . ?
C408 C391 C279 112(3) . . ?
C408 C391 C704 115(3) . . ?
C279 C391 C704 93.6(17) . . ?
O10 C392 C1K 102(2) . . ?
C417 C398 C409 103(2) . . ?
C417 C398 C358 101(2) . . ?
C409 C398 C358 110(2) . . ?
O22 C402 C966 101.4(15) . . ?
O41 C403 C706 95.3(14) . . ?
C032 S4 OS2 109.9(19) . . ?
C032 S4 C406 94.9(10) . . ?
OS2 S4 C406 109.7(10) . . ?
C823 C431 C319 102(2) . . ?
C823 C431 C415 106(2) . . ?
C319 C431 C415 106(2) . . ?
O32 C501 O33 128.5(19) . . ?
O32 C501 C1 116.8(18) . . ?
O33 C501 C1 114.7(16) . . ?
O31 C503 C827 105.9(14) . . ?
O30 C506 N512 126.6(13) . . ?
O30 C506 C11 114.7(14) . . ?
N512 C506 C11 118.7(13) . . ?
O29 C508 C509 111.9(15) . . ?
C510 C509 C508 110.1(17) . . ?
C510 C509 C511 105.8(17) . . ?
C508 C509 C511 109.3(18) . . ?
O28 C512 N511 125.9(16) . . ?
O28 C512 C21 112.1(18) . . ?
N511 C512 C21 122.0(18) . . ?
O26 C513 N510 122.5(12) . . ?
O26 C513 C31 122.8(14) . . ?
N510 C513 C31 114.5(12) . . ?
O25 C514 C515 114.5(12) . . ?
C516 C515 C517 111.1(14) . . ?
C516 C515 C514 110.0(13) . . ?
C517 C515 C514 105.1(14) . . ?
O24 C518 N509 129.0(18) . . ?
O24 C518 C41 114.3(13) . . ?
N509 C518 C41 116.2(16) . . ?
O23 C519 C520 107.0(13) . . ?
C521 C520 C519 103.7(18) . . ?
C521 C520 C602 112(2) . . ?
C519 C520 C602 109(2) . . ?
O17 C522 C267 112.3(12) . . ?
O7 C523 N503 124.1(15) . . ?
O7 C523 C117 122.3(15) . . ?
N503 C523 C117 113.6(14) . . ?
C284 C525 C325 111.2(11) . . ?
C284 C525 C526 111.6(11) . . ?
C325 C525 C526 104.2(12) . . ?
O47 C526 C525 106.4(11) . . ?
O45 C527 C343 105.6(12) . . ?
O38 C528 O39 120.2(19) . . ?
O38 C528 C141 128(2) . . ?
O39 C528 C141 112(2) . . ?
C183 N2 C277 127.0(15) . . ?
C65 N64 C61 115.3(12) . . ?
C69 N68 C73 116.9(12) . . ?
C79 N78 C77 118.5(11) . . ?
C93 N92 C89 116.0(15) . . ?
C97 N96 C101 123.8(19) . . ?
C107 N106 C105 113.6(19) . . ?
C145 N140 C141 119.1(14) . . ?
C151 N150 C149 118.7(11) . . ?
C155 N154 C159 114.8(13) . . ?
C165 N164 C163 116.4(13) . . ?
C173 N168 C169 118.0(17) . . ?
C179 N178 C177 124.8(15) . . ?
C183 N182 C187 117.0(14) . . ?
C193 N192 C191 114.0(15) . . ?
C197 N196 C201 121.2(14) . . ?
C207 N206 C205 115.4(14) . . ?
C901 N900 C905 120.0 . . ?
N900 C901 C902 120.0 . . ?
N900 C901 C340 109.3(13) . . ?
C902 C901 C340 130.2(12) . . ?
C901 C902 C903 120.0 . . ?
O5 C903 C904 122.8(15) . . ?
O5 C903 C902 117.2(15) . . ?
C904 C903 C902 120.0 . . ?
C903 C904 C905 120.0 . . ?
C903 C904 C909 120.0 . . ?
C905 C904 C909 120.0 . . ?
C906 C905 C904 120.0 . . ?
C906 C905 N900 120.0 . . ?
C904 C905 N900 120.0 . . ?
C905 C906 C907 120.0 . . ?
C905 C906 N502 117.8(10) . . ?
C907 C906 N502 121.8(10) . . ?
C908 C907 C906 120.0 . . ?
C907 C908 C909 120.0 . . ?
C908 C909 C904 120.0 . . ?
C130 N501 C340 130.5(15) . . ?
C299 N502 C906 134.0(17) . . ?
C523 N503 C120 130.9(10) . . ?
C328 N504 C110 130.9(18) . . ?
C295 N505 C97 133.7(19) . . ?
C052 N506 C83 128.5(12) . . ?
C246 N507 C65 126.3(12) . . ?
C270 N508 C51 135.2(18) . . ?
C518 N509 C36 127.2(11) . . ?
C26 N510 C513 126.6(9) . . ?
C512 N511 C16 132.7(15) . . ?
C506 N512 C6 130.0(11) . . ?
C10 N513 C151 132.3(12) . . ?
C327 O1 C360 112.3(13) . . ?
C139 O3 C311 118.8(13) . . ?
C650 O5 C903 117(2) . . ?
C129 O6 C820 117.5(14) . . ?
C119 O8 C319 116.6(14) . . ?
C109 O10 C392 112.9(15) . . ?
C99 O11 C373 116.5(18) . . ?
C95 O13 C358 119.3(17) . . ?
C85 O14 C222 121.9(9) . . ?
C81 O16 C045 119.0(10) . . ?
C71 O17 C522 119.3(11) . . ?
C67 O19 C1A 160(2) . . ?
C57 O20 C824 124.2(11) . . ?
C53 O22 C402 111.3(14) . . ?
C43 O23 C519 121.4(11) . . ?
C33 O25 C514 120.9(9) . . ?
C23 O27 C4A 125.0(12) . . ?
C13 O29 C508 121.9(11) . . ?
C3 O31 C503 117.5(11) . . ?
C501 O33 C500 114.5(15) . . ?
C167 O36 C40 119.3(13) . . ?
C157 O37 C387 119.9(14) . . ?
C528 O39 C331 117.3(14) . . ?
C276 O40 C171 117.9(15) . . ?
C181 O41 C403 113.6(15) . . ?
C272 O43 C356 115.7(14) . . ?
C153 O45 C527 122.9(11) . . ?
C143 O46 C291 117.0(13) . . ?
C209 O47 C526 119.5(12) . . ?
C199 O48 C232 117.4(13) . . ?
O753 S014 C371 116.9(15) . . ?
O753 S014 C382 109.7(12) . . ?
C371 S014 C382 95.2(8) . . ?
O444 S2 C750 100.3(14) . . ?
O444 S2 C752 114.0(15) . . ?
C750 S2 C752 99.6(8) . . ?
C387 C613 C829 104.9(18) . . ?
C387 C613 C614 120(3) . . ?
C829 C613 C614 102(3) . . ?
C361 C606 C276 90(3) . . ?
C361 C606 C6K 97(4) . . ?
C276 C606 C6K 82(3) . . ?
C428 C706 C418 97(2) . . ?
C428 C706 C403 96(2) . . ?
C418 C706 C403 96(2) . . ?
C302 C700 C222 96.2(19) . . ?
C302 C700 C385 104(3) . . ?
C222 C700 C385 102(2) . . ?
C420 C821 C820 103(3) . . ?
C420 C821 C822 98(3) . . ?
C820 C821 C822 98(3) . . ?
O6 C820 C821 104(2) . . ?
O20 C824 C825 105.6(13) . . ?
C359 C825 C824 107(3) . . ?
C359 C825 C405 107(3) . . ?
C824 C825 C405 92.4(15) . . ?
C411 C831 C373 107(3) . . ?
C411 C831 C436 98(3) . . ?
C373 C831 C436 100(2) . . ?
C826 C827 C505 112(2) . . ?
C826 C827 C503 106.9(19) . . ?
C505 C827 C503 106.5(17) . . ?
C434 C1K C392 99(4) . . ?
C434 C1K C2K 103(5) . . ?
C392 C1K C2K 83(3) . . ?
C603 C966 C967 131(5) . . ?
C603 C966 C402 92(3) . . ?
C967 C966 C402 89.7(19) . . ?
C195 O123 C6A 114(2) . . ?
C832 C830 C6A 94(3) . . ?
C832 C830 C7A 104.1(19) . . ?
C6A C830 C7A 99(3) . . ?
O5 C650 C652 99(3) . . ?
C680 C652 C650 105.4(19) . . ?
C680 C652 C681 96.2(15) . . ?
C650 C652 C681 92.9(15) . . ?
C1B C4A O27 101(2) . . ?
C439 C3A C336 92.4(12) . . ?
C439 C3A C1A 124(4) . . ?
C336 C3A C1A 139(3) . . ?
O19 C1A C3A 102(2) . . ?
C830 C6A O123 108(3) . . ?
C4A C1B C2B 124(3) . . ?
C4A C1B C836 97.3(13) . . ?
C2B C1B C836 109(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
C5 N0 C1 C2 0.0 . . . . ?
C5 N0 C1 C501 -170.6(7) . . . . ?
N0 C1 C2 C3 0.0 . . . . ?
C501 C1 C2 C3 169.8(8) . . . . ?
C1 C2 C3 O31 177.7(7) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
O31 C3 C4 C5 -177.8(7) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
O31 C3 C4 C9 2.2(7) . . . . ?
C2 C3 C4 C9 180.0 . . . . ?
C3 C4 C5 C6 180.0 . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 N0 0.0 . . . . ?
C9 C4 C5 N0 180.0 . . . . ?
C1 N0 C5 C6 180.0 . . . . ?
C1 N0 C5 C4 0.0 . . . . ?
C4 C5 C6 N512 -174.2(6) . . . . ?
N0 C5 C6 N512 5.8(6) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
N0 C5 C6 C7 180.0 . . . . ?
N512 C6 C7 C8 173.4(7) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C3 C4 C9 C8 180.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C15 N10 C11 C12 0.0 . . . . ?
C15 N10 C11 C506 -170.6(6) . . . . ?
N10 C11 C12 C13 0.0 . . . . ?
C506 C11 C12 C13 168.8(8) . . . . ?
C11 C12 C13 O29 178.6(7) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
O29 C13 C14 C15 -178.6(7) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
O29 C13 C14 C19 1.4(7) . . . . ?
C12 C13 C14 C19 180.0 . . . . ?
C13 C14 C15 C16 180.0 . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 N10 0.0 . . . . ?
C19 C14 C15 N10 180.0 . . . . ?
C11 N10 C15 C16 180.0 . . . . ?
C11 N10 C15 C14 0.0 . . . . ?
C14 C15 C16 N511 -178.8(7) . . . . ?
N10 C15 C16 N511 1.2(7) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
N10 C15 C16 C17 180.0 . . . . ?
N511 C16 C17 C18 178.7(8) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C13 C14 C19 C18 180.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C25 N20 C21 C22 0.0 . . . . ?
C25 N20 C21 C512 -173.1(7) . . . . ?
N20 C21 C22 C23 0.0 . . . . ?
C512 C21 C22 C23 172.3(8) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 O27 177.2(7) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
O27 C23 C24 C25 -177.0(7) . . . . ?
C22 C23 C24 C29 180.0 . . . . ?
O27 C23 C24 C29 3.0(7) . . . . ?
C23 C24 C25 C26 180.0 . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 N20 0.0 . . . . ?
C29 C24 C25 N20 180.0 . . . . ?
C21 N20 C25 C26 180.0 . . . . ?
C21 N20 C25 C24 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
N20 C25 C26 C27 180.0 . . . . ?
C24 C25 C26 N510 -170.6(6) . . . . ?
N20 C25 C26 N510 9.4(6) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
N510 C26 C27 C28 169.4(7) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C23 C24 C29 C28 180.0 . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
C35 N30 C31 C32 0.0 . . . . ?
C35 N30 C31 C513 -179.5(7) . . . . ?
N30 C31 C32 C33 0.0 . . . . ?
C513 C31 C32 C33 179.5(7) . . . . ?
C31 C32 C33 O25 178.4(7) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
O25 C33 C34 C35 -178.5(6) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
O25 C33 C34 C39 1.5(6) . . . . ?
C32 C33 C34 C39 180.0 . . . . ?
C33 C34 C35 C36 180.0 . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C33 C34 C35 N30 0.0 . . . . ?
C39 C34 C35 N30 180.0 . . . . ?
C31 N30 C35 C36 180.0 . . . . ?
C31 N30 C35 C34 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
N30 C35 C36 C37 180.0 . . . . ?
C34 C35 C36 N509 -173.9(6) . . . . ?
N30 C35 C36 N509 6.1(6) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
N509 C36 C37 C38 173.2(7) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C33 C34 C39 C38 180.0 . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C45 N40 C41 C42 0.0 . . . . ?
C45 N40 C41 C518 -179.2(8) . . . . ?
N40 C41 C42 C43 0.0 . . . . ?
C518 C41 C42 C43 179.1(9) . . . . ?
C41 C42 C43 O23 -178.5(7) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
O23 C43 C44 C45 178.6(6) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
O23 C43 C44 C49 -1.4(6) . . . . ?
C42 C43 C44 C49 180.0 . . . . ?
C43 C44 C45 C46 180.0 . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 N40 0.0 . . . . ?
C49 C44 C45 N40 180.0 . . . . ?
C41 N40 C45 C44 0.0 . . . . ?
C41 N40 C45 C46 180.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
N40 C45 C46 C47 180.0 . . . . ?
C44 C45 C46 C093 -177.2(6) . . . . ?
N40 C45 C46 C093 2.8(6) . . . . ?
C45 C46 C47 N50 -174.3(7) . . . . ?
C093 C46 C47 N50 3.0(7) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C093 C46 C47 C48 177.3(6) . . . . ?
N50 C47 C48 C49 174.1(7) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
N50 C47 C48 C53 -7.4(9) . . . . ?
C46 C47 C48 C53 178.6(8) . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
C53 C48 C49 C44 -178.3(9) . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C43 C44 C49 C48 180.0 . . . . ?
C48 C47 N50 C51 3.4(14) . . . . ?
C46 C47 N50 C51 177.5(9) . . . . ?
C47 N50 C51 N508 178.7(10) . . . . ?
C47 N50 C51 C52 2(2) . . . . ?
N50 C51 C52 C53 -1(3) . . . . ?
N508 C51 C52 C53 -178.3(15) . . . . ?
C51 C52 C53 O22 -179.3(13) . . . . ?
C51 C52 C53 C48 -4(3) . . . . ?
C47 C48 C53 C52 8(2) . . . . ?
C49 C48 C53 C52 -173.5(14) . . . . ?
C47 C48 C53 O22 -175.7(7) . . . . ?
C49 C48 C53 O22 2.7(13) . . . . ?
O607 C30 N608 C165 0(2) . . . . ?
C169 C30 N608 C165 179.3(11) . . . . ?
C59 N54 C55 C56 0.0 . . . . ?
C59 N54 C55 C270 -175.8(9) . . . . ?
N54 C55 C56 C57 0.0 . . . . ?
C270 C55 C56 C57 175.1(11) . . . . ?
C55 C56 C57 O20 179.1(11) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
O20 C57 C58 C59 -179.1(11) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
O20 C57 C58 C63 0.9(11) . . . . ?
C56 C57 C58 C63 180.0 . . . . ?
C57 C58 C59 C60 180.0 . . . . ?
C63 C58 C59 C60 0.0 . . . . ?
C57 C58 C59 N54 0.0 . . . . ?
C63 C58 C59 N54 180.0 . . . . ?
C55 N54 C59 C58 0.0 . . . . ?
C55 N54 C59 C60 180.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
N54 C59 C60 C61 180.0 . . . . ?
C58 C59 C60 C230 -172.8(9) . . . . ?
N54 C59 C60 C230 7.2(9) . . . . ?
C59 C60 C61 N64 179.9(9) . . . . ?
C230 C60 C61 N64 -7.6(10) . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C230 C60 C61 C62 172.5(10) . . . . ?
N64 C61 C62 C63 -179.9(9) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
N64 C61 C62 C67 -7.7(14) . . . . ?
C60 C61 C62 C67 172.3(12) . . . . ?
C61 C62 C63 C58 0.0 . . . . ?
C67 C62 C63 C58 -173.7(10) . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C57 C58 C63 C62 180.0 . . . . ?
N64 C65 C66 C67 -1(3) . . . . ?
N507 C65 C66 C67 179.8(15) . . . . ?
C61 C62 C67 C66 7.8(17) . . . . ?
C63 C62 C67 C66 -179.3(9) . . . . ?
C61 C62 C67 O19 174(3) . . . . ?
C63 C62 C67 O19 -13(4) . . . . ?
C65 C66 C67 C62 -4(2) . . . . ?
C65 C66 C67 O19 -177.2(16) . . . . ?
N68 C69 C70 C71 -1(2) . . . . ?
C246 C69 C70 C71 173.9(11) . . . . ?
C69 C70 C71 O17 -179.6(10) . . . . ?
C69 C70 C71 C72 3.1(18) . . . . ?
O17 C71 C72 C75 2.1(17) . . . . ?
C70 C71 C72 C75 179.7(11) . . . . ?
O17 C71 C72 C73 -179.6(9) . . . . ?
C70 C71 C72 C73 -2.0(18) . . . . ?
C71 C72 C73 N68 -1.8(16) . . . . ?
C75 C72 C73 N68 176.6(10) . . . . ?
C71 C72 C73 C74 174.9(11) . . . . ?
C75 C72 C73 C74 -6.7(16) . . . . ?
N68 C73 C74 C77 -176.4(9) . . . . ?
C72 C73 C74 C77 6.8(16) . . . . ?
N68 C73 C74 C056 0.4(15) . . . . ?
C72 C73 C74 C056 -176.4(10) . . . . ?
O16 C045 C075 C206 177.2(9) . . . . ?
O16 C045 C075 C213 -61.7(12) . . . . ?
C71 C72 C75 C76 179.5(11) . . . . ?
C73 C72 C75 C76 1.2(17) . . . . ?
C72 C75 C76 C81 -179.9(10) . . . . ?
C72 C75 C76 C77 3.8(16) . . . . ?
C73 C74 C77 N78 178.3(10) . . . . ?
C056 C74 C77 N78 1.5(15) . . . . ?
C73 C74 C77 C76 -1.5(14) . . . . ?
C056 C74 C77 C76 -178.3(8) . . . . ?
C75 C76 C77 N78 176.5(10) . . . . ?
C81 C76 C77 N78 0.1(14) . . . . ?
C75 C76 C77 C74 -3.7(15) . . . . ?
C81 C76 C77 C74 179.9(9) . . . . ?
O15 C052 C79 N78 177.8(11) . . . . ?
N506 C052 C79 N78 3.6(15) . . . . ?
O15 C052 C79 C80 -5.1(17) . . . . ?
N506 C052 C79 C80 -179.3(9) . . . . ?
N78 C79 C80 C81 -2.9(17) . . . . ?
C052 C79 C80 C81 -179.7(11) . . . . ?
C79 C80 C81 O16 -178.8(9) . . . . ?
C79 C80 C81 C76 2.1(16) . . . . ?
C75 C76 C81 O16 3.6(16) . . . . ?
C77 C76 C81 O16 180.0(9) . . . . ?
C75 C76 C81 C80 -177.3(11) . . . . ?
C77 C76 C81 C80 -0.9(15) . . . . ?
C87 N82 C83 N506 -172.2(7) . . . . ?
C87 N82 C83 C84 0.0 . . . . ?
N506 C83 C84 C85 170.9(8) . . . . ?
N82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 O14 173.8(9) . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
O14 C85 C86 C87 -173.9(8) . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
O14 C85 C86 C91 6.1(8) . . . . ?
C84 C85 C86 C91 180.0 . . . . ?
C85 C86 C87 C88 180.0 . . . . ?
C91 C86 C87 C88 0.0 . . . . ?
C85 C86 C87 N82 0.0 . . . . ?
C91 C86 C87 N82 180.0 . . . . ?
C83 N82 C87 C86 0.0 . . . . ?
C83 N82 C87 C88 180.0 . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
N82 C87 C88 C89 180.0 . . . . ?
C86 C87 C88 C604 177.8(16) . . . . ?
N82 C87 C88 C604 -2.2(16) . . . . ?
C87 C88 C89 N92 166.9(10) . . . . ?
C604 C88 C89 N92 -10.9(16) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C604 C88 C89 C90 -177.8(16) . . . . ?
N92 C89 C90 C95 -3.7(13) . . . . ?
C88 C89 C90 C95 162.0(12) . . . . ?
N92 C89 C90 C91 -165.7(11) . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C95 C90 C91 C86 -161.4(12) . . . . ?
C89 C90 C91 C86 0.0 . . . . ?
C87 C86 C91 C90 0.0 . . . . ?
C85 C86 C91 C90 180.0 . . . . ?
N92 C93 C94 C95 -2(2) . . . . ?
C295 C93 C94 C95 -180.0(14) . . . . ?
C91 C90 C95 C94 169.1(12) . . . . ?
C89 C90 C95 C94 7(2) . . . . ?
C91 C90 C95 O13 -19(2) . . . . ?
C89 C90 C95 O13 179.2(11) . . . . ?
C93 C94 C95 C90 -5(2) . . . . ?
C93 C94 C95 O13 -176.4(14) . . . . ?
N96 C97 C98 C99 4(3) . . . . ?
N505 C97 C98 C99 179.6(15) . . . . ?
C97 C98 C99 O11 176.9(14) . . . . ?
C97 C98 C99 C100 0(3) . . . . ?
O11 C99 C100 C103 3(2) . . . . ?
C98 C99 C100 C103 -179.9(15) . . . . ?
O11 C99 C100 C101 179.4(11) . . . . ?
C98 C99 C100 C101 -3(3) . . . . ?
C99 C100 C101 C102 179.7(15) . . . . ?
C103 C100 C101 C102 -3.0(19) . . . . ?
C99 C100 C101 N96 3(2) . . . . ?
C103 C100 C101 N96 -179.7(11) . . . . ?
N96 C101 C102 C105 179.7(11) . . . . ?
C100 C101 C102 C105 3(2) . . . . ?
N96 C101 C102 C20 -5(2) . . . . ?
C100 C101 C102 C20 178.9(11) . . . . ?
C99 C100 C103 C104 -179.2(17) . . . . ?
C101 C100 C103 C104 4(2) . . . . ?
C100 C103 C104 C105 -5(2) . . . . ?
C100 C103 C104 C109 180.0(13) . . . . ?
C103 C104 C105 N106 178.3(16) . . . . ?
C109 C104 C105 N106 -6(2) . . . . ?
C103 C104 C105 C102 4(2) . . . . ?
C109 C104 C105 C102 179.4(13) . . . . ?
C101 C102 C105 N106 -177.6(15) . . . . ?
C20 C102 C105 N106 6(2) . . . . ?
C101 C102 C105 C104 -3(2) . . . . ?
C20 C102 C105 C104 -179.4(11) . . . . ?
N106 C107 C108 C109 -1(3) . . . . ?
C328 C107 C108 C109 176.6(17) . . . . ?
C107 C108 C109 O10 179.9(16) . . . . ?
C107 C108 C109 C104 0(3) . . . . ?
C103 C104 C109 O10 -1(2) . . . . ?
C105 C104 C109 O10 -176.8(12) . . . . ?
C103 C104 C109 C108 178.2(16) . . . . ?
C105 C104 C109 C108 3(2) . . . . ?
N504 C110 C111 C112 -175(2) . . . . ?
C115 C110 C111 C112 8(3) . . . . ?
C110 C111 C112 C113 -8(4) . . . . ?
C111 C112 C113 C114 0(4) . . . . ?
C112 C113 C114 C119 -176(2) . . . . ?
C112 C113 C114 C115 6(3) . . . . ?
N504 C110 C115 N116 6(2) . . . . ?
C111 C110 C115 N116 -176.9(12) . . . . ?
N504 C110 C115 C114 -177.8(16) . . . . ?
C111 C110 C115 C114 -1(2) . . . . ?
C119 C114 C115 N116 -9(2) . . . . ?
C113 C114 C115 N116 169.9(14) . . . . ?
C119 C114 C115 C110 176.2(15) . . . . ?
C113 C114 C115 C110 -5(2) . . . . ?
C110 C115 N116 C117 -178.0(12) . . . . ?
C114 C115 N116 C117 6(2) . . . . ?
C115 N116 C117 C118 -0.7(19) . . . . ?
C115 N116 C117 C523 -175.7(11) . . . . ?
N116 C117 C118 C119 -2(2) . . . . ?
C523 C117 C118 C119 173.4(13) . . . . ?
C117 C118 C119 C114 -1(2) . . . . ?
C117 C118 C119 O8 -179.0(14) . . . . ?
C115 C114 C119 C118 6(2) . . . . ?
C113 C114 C119 C118 -172.2(17) . . . . ?
C115 C114 C119 O8 -176.0(13) . . . . ?
C113 C114 C119 O8 6(2) . . . . ?
C125 C120 C121 C122 0.0 . . . . ?
N503 C120 C121 C122 169.7(5) . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C122 C123 C124 C129 180.0 . . . . ?
C123 C124 C125 N126 180.0 . . . . ?
C129 C124 C125 N126 0.0 . . . . ?
C123 C124 C125 C120 0.0 . . . . ?
C129 C124 C125 C120 180.0 . . . . ?
C121 C120 C125 N126 180.0 . . . . ?
N503 C120 C125 N126 9.0(5) . . . . ?
C121 C120 C125 C124 0.0 . . . . ?
N503 C120 C125 C124 -171.0(5) . . . . ?
C124 C125 N126 C127 0.0 . . . . ?
C120 C125 N126 C127 180.0 . . . . ?
C125 N126 C127 C128 0.0 . . . . ?
C125 N126 C127 C299 -172.7(8) . . . . ?
N126 C127 C128 C129 0.0 . . . . ?
C299 C127 C128 C129 172.1(9) . . . . ?
C127 C128 C129 C124 0.0 . . . . ?
C127 C128 C129 O6 177.0(6) . . . . ?
C125 C124 C129 C128 0.0 . . . . ?
C123 C124 C129 C128 180.0 . . . . ?
C125 C124 C129 O6 -177.1(6) . . . . ?
C123 C124 C129 O6 2.9(6) . . . . ?
N501 C130 C131 C132 174.0(7) . . . . ?
C135 C130 C131 C132 0.0 . . . . ?
C130 C131 C132 C133 0.0 . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C132 C133 C134 C139 180.0 . . . . ?
C133 C134 C135 N136 180.0 . . . . ?
C139 C134 C135 N136 0.0 . . . . ?
C133 C134 C135 C130 0.0 . . . . ?
C139 C134 C135 C130 180.0 . . . . ?
N501 C130 C135 N136 5.4(7) . . . . ?
C131 C130 C135 N136 180.0 . . . . ?
N501 C130 C135 C134 -174.6(7) . . . . ?
C131 C130 C135 C134 0.0 . . . . ?
C134 C135 N136 C137 0.0 . . . . ?
C130 C135 N136 C137 180.0 . . . . ?
C135 N136 C137 C138 0.0 . . . . ?
C135 N136 C137 C327 -174.0(8) . . . . ?
N136 C137 C138 C139 0.0 . . . . ?
C327 C137 C138 C139 174.2(8) . . . . ?
C137 C138 C139 O3 179.7(6) . . . . ?
C137 C138 C139 C134 0.0 . . . . ?
C133 C134 C139 O3 0.3(6) . . . . ?
C135 C134 C139 O3 -179.7(6) . . . . ?
C133 C134 C139 C138 180.0 . . . . ?
C135 C134 C139 C138 0.0 . . . . ?
N140 C141 C142 C143 1(2) . . . . ?
C528 C141 C142 C143 178.8(13) . . . . ?
C141 C142 C143 O46 179.1(11) . . . . ?
C141 C142 C143 C144 2(2) . . . . ?
C142 C143 C144 C147 -179.9(13) . . . . ?
O46 C143 C144 C147 2.4(16) . . . . ?
C142 C143 C144 C145 -2.5(18) . . . . ?
O46 C143 C144 C145 179.7(9) . . . . ?
C147 C144 C145 N140 178.5(10) . . . . ?
C143 C144 C145 N140 1.0(16) . . . . ?
C147 C144 C145 C146 -0.5(16) . . . . ?
C143 C144 C145 C146 -178.0(9) . . . . ?
N140 C145 C146 C149 -178.9(10) . . . . ?
C144 C145 C146 C149 0.1(15) . . . . ?
N140 C145 C146 C062 -0.8(15) . . . . ?
C144 C145 C146 C062 178.2(9) . . . . ?
C143 C144 C147 C148 -179.8(10) . . . . ?
C145 C144 C147 C148 3.0(17) . . . . ?
C144 C147 C148 C153 -180.0(11) . . . . ?
C144 C147 C148 C149 -4.8(16) . . . . ?
C145 C146 C149 N150 178.8(9) . . . . ?
C062 C146 C149 N150 0.8(14) . . . . ?
C145 C146 C149 C148 -2.0(15) . . . . ?
C062 C146 C149 C148 180.0(9) . . . . ?
C147 C148 C149 N150 -176.5(9) . . . . ?
C153 C148 C149 N150 -1.1(15) . . . . ?
C147 C148 C149 C146 4.2(15) . . . . ?
C153 C148 C149 C146 179.7(9) . . . . ?
N150 C151 C152 C153 -3.0(18) . . . . ?
N513 C151 C152 C153 179.9(10) . . . . ?
C151 C152 C153 O45 179.8(10) . . . . ?
C151 C152 C153 C148 2.9(16) . . . . ?
C147 C148 C153 O45 -3.1(16) . . . . ?
C149 C148 C153 O45 -178.3(9) . . . . ?
C147 C148 C153 C152 174.2(10) . . . . ?
C149 C148 C153 C152 -1.1(16) . . . . ?
O708 C10 C155 N154 -178.6(13) . . . . ?
N513 C10 C155 N154 3.4(18) . . . . ?
O708 C10 C155 C156 3(2) . . . . ?
N513 C10 C155 C156 -175.5(13) . . . . ?
N154 C155 C156 C157 1(3) . . . . ?
C10 C155 C156 C157 179.4(14) . . . . ?
C155 C156 C157 O37 -174.7(15) . . . . ?
C155 C156 C157 C158 0(2) . . . . ?
O37 C157 C158 C161 -5(2) . . . . ?
C156 C157 C158 C161 179.8(13) . . . . ?
O37 C157 C158 C159 176.4(12) . . . . ?
C156 C157 C158 C159 0.8(19) . . . . ?
C161 C158 C159 N154 178.4(12) . . . . ?
C157 C158 C159 N154 -2.6(18) . . . . ?
C161 C158 C159 C160 0.7(19) . . . . ?
C157 C158 C159 C160 179.7(12) . . . . ?
N154 C159 C160 C163 -179.7(10) . . . . ?
C158 C159 C160 C163 -1.8(17) . . . . ?
N154 C159 C160 C196 1.5(17) . . . . ?
C158 C159 C160 C196 179.4(11) . . . . ?
C159 C158 C161 C162 -1(2) . . . . ?
C157 C158 C161 C162 179.7(14) . . . . ?
C158 C161 C162 C163 3(2) . . . . ?
C158 C161 C162 C167 -178.4(12) . . . . ?
C167 C162 C163 N164 0.5(18) . . . . ?
C161 C162 C163 N164 179.0(14) . . . . ?
C167 C162 C163 C160 177.1(11) . . . . ?
C161 C162 C163 C160 -4(2) . . . . ?
C196 C160 C163 N164 -0.8(17) . . . . ?
C159 C160 C163 N164 -179.6(11) . . . . ?
C196 C160 C163 C162 -177.7(11) . . . . ?
C159 C160 C163 C162 3.5(17) . . . . ?
C30 N608 C165 N164 -169.9(11) . . . . ?
C30 N608 C165 C166 10.8(18) . . . . ?
N164 C165 C166 C167 -2(2) . . . . ?
N608 C165 C166 C167 177.6(12) . . . . ?
C165 C166 C167 O36 -176.1(11) . . . . ?
C165 C166 C167 C162 0(2) . . . . ?
C163 C162 C167 C166 0.6(19) . . . . ?
C161 C162 C167 C166 -177.9(15) . . . . ?
C163 C162 C167 O36 177.1(11) . . . . ?
C161 C162 C167 O36 -1(2) . . . . ?
O607 C30 C169 N168 178.0(13) . . . . ?
N608 C30 C169 N168 -1.1(19) . . . . ?
O607 C30 C169 C170 4(2) . . . . ?
N608 C30 C169 C170 -174.9(11) . . . . ?
N168 C169 C170 C171 5(2) . . . . ?
C30 C169 C170 C171 178.5(15) . . . . ?
C169 C170 C171 O40 -179.9(12) . . . . ?
C169 C170 C171 C172 -2(2) . . . . ?
C170 C171 C172 C175 -178.1(15) . . . . ?
O40 C171 C172 C175 0(2) . . . . ?
C170 C171 C172 C173 0(2) . . . . ?
O40 C171 C172 C173 178.4(11) . . . . ?
C175 C172 C173 N168 176.9(15) . . . . ?
C171 C172 C173 N168 -1(2) . . . . ?
C175 C172 C173 C174 0.7(19) . . . . ?
C171 C172 C173 C174 -177.3(12) . . . . ?
N168 C173 C174 C177 176.5(13) . . . . ?
C172 C173 C174 C177 -7.1(17) . . . . ?
N168 C173 C174 C096 -0.9(19) . . . . ?
C172 C173 C174 C096 175.6(10) . . . . ?
C171 C172 C175 C176 -178.3(14) . . . . ?
C173 C172 C175 C176 4(2) . . . . ?
C172 C175 C176 C181 177.4(15) . . . . ?
C172 C175 C176 C177 -2(2) . . . . ?
C173 C174 C177 N178 -171.1(12) . . . . ?
C096 C174 C177 N178 6.5(17) . . . . ?
C173 C174 C177 C176 9.1(18) . . . . ?
C096 C174 C177 C176 -173.4(10) . . . . ?
C175 C176 C177 N178 175.8(12) . . . . ?
C181 C176 C177 N178 -3.7(18) . . . . ?
C175 C176 C177 C174 -4.3(18) . . . . ?
C181 C176 C177 C174 176.2(12) . . . . ?
N178 C179 C180 C181 3(2) . . . . ?
C277 C179 C180 C181 179.3(15) . . . . ?
C179 C180 C181 C176 -3(2) . . . . ?
C179 C180 C181 O41 176.8(12) . . . . ?
C175 C176 C181 C180 -175.8(15) . . . . ?
C177 C176 C181 C180 4(2) . . . . ?
C175 C176 C181 O41 4(2) . . . . ?
C177 C176 C181 O41 -176.3(11) . . . . ?
N182 C183 C184 C185 4(3) . . . . ?
N2 C183 C184 C185 -176.5(17) . . . . ?
C183 C184 C185 O609 -178.5(16) . . . . ?
C183 C184 C185 C186 -11(3) . . . . ?
O609 C185 C186 C189 -9(3) . . . . ?
C184 C185 C186 C189 -176(2) . . . . ?
O609 C185 C186 C187 179.5(19) . . . . ?
C184 C185 C186 C187 13(3) . . . . ?
C189 C186 C187 N182 -178.2(19) . . . . ?
C185 C186 C187 N182 -8(3) . . . . ?
C189 C186 C187 C188 6(3) . . . . ?
C185 C186 C187 C188 177.0(17) . . . . ?
C186 C187 C188 C164 177.4(14) . . . . ?
N182 C187 C188 C164 2(2) . . . . ?
C186 C187 C188 C191 -5(2) . . . . ?
N182 C187 C188 C191 179.6(12) . . . . ?
C187 C186 C189 C190 -9(3) . . . . ?
C185 C186 C189 C190 -179(2) . . . . ?
C186 C189 C190 C195 -173.9(18) . . . . ?
C186 C189 C190 C191 10(3) . . . . ?
C189 C190 C191 N192 176.5(18) . . . . ?
C195 C190 C191 N192 0.2(16) . . . . ?
C189 C190 C191 C188 -9(2) . . . . ?
C195 C190 C191 C188 174.6(15) . . . . ?
C164 C188 C191 C190 -176.1(11) . . . . ?
C187 C188 C191 C190 6.0(18) . . . . ?
C164 C188 C191 N192 -1.3(19) . . . . ?
C187 C188 C191 N192 -179.2(12) . . . . ?
N192 C193 C194 C195 2(2) . . . . ?
C289 C193 C194 C195 -178.4(15) . . . . ?
C193 C194 C195 C190 -3(3) . . . . ?
C193 C194 C195 O123 -179.5(19) . . . . ?
C189 C190 C195 C194 -175(2) . . . . ?
C191 C190 C195 C194 2(2) . . . . ?
C189 C190 C195 O123 2(3) . . . . ?
C191 C190 C195 O123 178.7(19) . . . . ?
C289 N612 C197 N196 -171.2(13) . . . . ?
C289 N612 C197 C198 9(2) . . . . ?
N196 C197 C198 C199 -1.4(18) . . . . ?
N612 C197 C198 C199 178.6(11) . . . . ?
C197 C198 C199 O48 -179.1(10) . . . . ?
C197 C198 C199 C200 0.1(18) . . . . ?
O48 C199 C200 C203 -1.4(17) . . . . ?
C198 C199 C200 C203 179.4(11) . . . . ?
O48 C199 C200 C201 -178.2(9) . . . . ?
C198 C199 C200 C201 2.7(18) . . . . ?
C203 C200 C201 C202 1.5(17) . . . . ?
C199 C200 C201 C202 178.3(11) . . . . ?
C203 C200 C201 N196 179.2(10) . . . . ?
C199 C200 C201 N196 -4.0(16) . . . . ?
C200 C201 C202 C205 -2.8(17) . . . . ?
N196 C201 C202 C205 179.6(10) . . . . ?
C200 C201 C202 C078 179.4(9) . . . . ?
N196 C201 C202 C078 1.7(16) . . . . ?
C199 C200 C203 C204 -178.2(11) . . . . ?
C201 C200 C203 C204 -1.4(17) . . . . ?
C200 C203 C204 C209 -179.1(11) . . . . ?
C200 C203 C204 C205 2.5(18) . . . . ?
C201 C202 C205 N206 -179.6(10) . . . . ?
C078 C202 C205 N206 -1.8(16) . . . . ?
C201 C202 C205 C204 4.0(17) . . . . ?
C078 C202 C205 C204 -178.2(9) . . . . ?
C209 C204 C205 N206 1.5(17) . . . . ?
C203 C204 C205 N206 180.0(11) . . . . ?
C209 C204 C205 C202 177.7(11) . . . . ?
C203 C204 C205 C202 -3.8(17) . . . . ?
N206 C207 C208 C209 4.4(19) . . . . ?
C272 C207 C208 C209 179.3(11) . . . . ?
C207 C208 C209 O47 -179.6(10) . . . . ?
C207 C208 C209 C204 -1.3(18) . . . . ?
C203 C204 C209 C208 -179.7(11) . . . . ?
C205 C204 C209 C208 -1.3(17) . . . . ?
C203 C204 C209 O47 -1.3(17) . . . . ?
C205 C204 C209 O47 177.1(9) . . . . ?
C184 C185 O609 C279 -17(3) . . . . ?
C186 C185 O609 C279 175.7(19) . . . . ?
N68 C69 C246 O18 -173.0(13) . . . . ?
C70 C69 C246 O18 11.7(18) . . . . ?
N68 C69 C246 N507 9.1(17) . . . . ?
C70 C69 C246 N507 -166.2(12) . . . . ?
C56 C55 C270 O21 6.4(19) . . . . ?
N54 C55 C270 O21 -178.2(11) . . . . ?
C56 C55 C270 N508 -171.5(12) . . . . ?
N54 C55 C270 N508 4(2) . . . . ?
N206 C207 C272 O42 -167.2(16) . . . . ?
C208 C207 C272 O42 18(2) . . . . ?
N206 C207 C272 O43 9.7(18) . . . . ?
C208 C207 C272 O43 -165.5(11) . . . . ?
N178 C179 C277 O44 -176.0(18) . . . . ?
C180 C179 C277 O44 8(3) . . . . ?
N178 C179 C277 N2 8(2) . . . . ?
C180 C179 C277 N2 -168.2(12) . . . . ?
C185 O609 C279 C391 -164(2) . . . . ?
C197 N612 C289 O611 4(3) . . . . ?
C197 N612 C289 C193 -178.5(11) . . . . ?
N192 C193 C289 O611 -177.4(16) . . . . ?
C194 C193 C289 O611 3(2) . . . . ?
N192 C193 C289 N612 4.4(17) . . . . ?
C194 C193 C289 N612 -175.4(12) . . . . ?
N92 C93 C295 O12 -178.4(16) . . . . ?
C94 C93 C295 O12 0(2) . . . . ?
N92 C93 C295 N505 5(2) . . . . ?
C94 C93 C295 N505 -177.5(13) . . . . ?
N126 C127 C299 O707 -166.8(11) . . . . ?
C128 C127 C299 O707 20.8(18) . . . . ?
N126 C127 C299 N502 12.2(17) . . . . ?
C128 C127 C299 N502 -160.2(10) . . . . ?
O48 C232 C308 C339 49(2) . . . . ?
O48 C232 C308 C389 173.5(12) . . . . ?
O46 C291 C326 C273 51.8(18) . . . . ?
O46 C291 C326 C369 178.9(10) . . . . ?
C138 C137 C327 O2 6(2) . . . . ?
N136 C137 C327 O2 -179.4(18) . . . . ?
C138 C137 C327 O1 -176.0(7) . . . . ?
N136 C137 C327 O1 -1.9(14) . . . . ?
N106 C107 C328 O9 -169.5(13) . . . . ?
C108 C107 C328 O9 13(2) . . . . ?
N106 C107 C328 N504 13(2) . . . . ?
C108 C107 C328 N504 -164.9(14) . . . . ?
O3 C311 C350 C421 -56(2) . . . . ?
O3 C311 C350 C425 169.8(15) . . . . ?
O36 C40 C364 C419 50(3) . . . . ?
O36 C40 C364 C414 177.2(11) . . . . ?
O609 C279 C391 C408 57(4) . . . . ?
O609 C279 C391 C704 175.4(17) . . . . ?
O13 C358 C398 C417 170.3(19) . . . . ?
O13 C358 C398 C409 63(2) . . . . ?
O8 C319 C431 C823 -66(2) . . . . ?
O8 C319 C431 C415 -177.0(18) . . . . ?
N0 C1 C501 O32 178.8(12) . . . . ?
C2 C1 C501 O32 8.6(18) . . . . ?
N0 C1 C501 O33 -3.1(13) . . . . ?
C2 C1 C501 O33 -173.3(8) . . . . ?
C12 C11 C506 O30 21.7(14) . . . . ?
N10 C11 C506 O30 -168.7(9) . . . . ?
C12 C11 C506 N512 -155.8(8) . . . . ?
N10 C11 C506 N512 13.8(12) . . . . ?
O29 C508 C509 C510 -179.0(16) . . . . ?
O29 C508 C509 C511 -63.2(19) . . . . ?
N20 C21 C512 O28 -172.6(8) . . . . ?
C22 C21 C512 O28 14.8(14) . . . . ?
N20 C21 C512 N511 9.9(16) . . . . ?
C22 C21 C512 N511 -162.8(11) . . . . ?
N30 C31 C513 O26 -163.5(8) . . . . ?
C32 C31 C513 O26 17.0(13) . . . . ?
N30 C31 C513 N510 21.4(10) . . . . ?
C32 C31 C513 N510 -158.1(6) . . . . ?
O25 C514 C515 C516 178.5(11) . . . . ?
O25 C514 C515 C517 -61.9(16) . . . . ?
C42 C41 C518 O24 16.6(18) . . . . ?
N40 C41 C518 O24 -164.3(11) . . . . ?
C42 C41 C518 N509 -156.4(8) . . . . ?
N40 C41 C518 N509 22.7(14) . . . . ?
O23 C519 C520 C521 174(2) . . . . ?
O23 C519 C520 C602 -66(2) . . . . ?
C395 C267 C522 O17 176.8(12) . . . . ?
C368 C267 C522 O17 -56.5(15) . . . . ?
N116 C117 C523 O7 -160.5(12) . . . . ?
C118 C117 C523 O7 24.1(19) . . . . ?
N116 C117 C523 N503 19.1(16) . . . . ?
C118 C117 C523 N503 -156.4(11) . . . . ?
C284 C525 C526 O47 -61.1(13) . . . . ?
C325 C525 C526 O47 178.7(10) . . . . ?
C429 C343 C527 O45 -46(3) . . . . ?
C399 C343 C527 O45 -171.5(14) . . . . ?
N140 C141 C528 O38 171.7(16) . . . . ?
C142 C141 C528 O38 -6(2) . . . . ?
N140 C141 C528 O39 -5.5(19) . . . . ?
C142 C141 C528 O39 176.3(12) . . . . ?
N182 C183 N2 C277 175.2(13) . . . . ?
C184 C183 N2 C277 -4(2) . . . . ?
O44 C277 N2 C183 9(3) . . . . ?
C179 C277 N2 C183 -174.7(14) . . . . ?
N507 C65 N64 C61 -178.1(10) . . . . ?
C66 C65 N64 C61 3(2) . . . . ?
C62 C61 N64 C65 1.0(15) . . . . ?
C60 C61 N64 C65 -178.9(10) . . . . ?
C70 C69 N68 C73 -3(2) . . . . ?
C246 C69 N68 C73 -177.7(10) . . . . ?
C74 C73 N68 C69 -172.7(11) . . . . ?
C72 C73 N68 C69 4.1(16) . . . . ?
C052 C79 N78 C77 178.8(9) . . . . ?
C80 C79 N78 C77 1.9(16) . . . . ?
C74 C77 N78 C79 179.5(10) . . . . ?
C76 C77 N78 C79 -0.6(15) . . . . ?
C94 C93 N92 C89 5(2) . . . . ?
C295 C93 N92 C89 -176.8(12) . . . . ?
C88 C89 N92 C93 -168.8(11) . . . . ?
C90 C89 N92 C93 -2.5(18) . . . . ?
N505 C97 N96 C101 -179.9(11) . . . . ?
C98 C97 N96 C101 -4(2) . . . . ?
C102 C101 N96 C97 -176.5(15) . . . . ?
C100 C101 N96 C97 0(2) . . . . ?
C108 C107 N106 C105 -2(3) . . . . ?
C328 C107 N106 C105 -179.9(14) . . . . ?
C104 C105 N106 C107 6(2) . . . . ?
C102 C105 N106 C107 179.4(12) . . . . ?
C146 C145 N140 C141 -179.9(10) . . . . ?
C144 C145 N140 C141 1.2(16) . . . . ?
C528 C141 N140 C145 179.9(12) . . . . ?
C142 C141 N140 C145 -2.1(18) . . . . ?
C152 C151 N150 C149 0.8(17) . . . . ?
N513 C151 N150 C149 178.2(8) . . . . ?
C146 C149 N150 C151 -179.6(10) . . . . ?
C148 C149 N150 C151 1.2(15) . . . . ?
C156 C155 N154 C159 -2(2) . . . . ?
C10 C155 N154 C159 178.8(10) . . . . ?
C158 C159 N154 C155 3.3(18) . . . . ?
C160 C159 N154 C155 -178.9(12) . . . . ?
C166 C165 N164 C163 2.6(19) . . . . ?
N608 C165 N164 C163 -176.7(10) . . . . ?
C162 C163 N164 C165 -1.9(18) . . . . ?
C160 C163 N164 C165 -178.6(10) . . . . ?
C174 C173 N168 C169 -179.8(11) . . . . ?
C172 C173 N168 C169 4(2) . . . . ?
C30 C169 N168 C173 -179.4(13) . . . . ?
C170 C169 N168 C173 -6(2) . . . . ?
C180 C179 N178 C177 -3(2) . . . . ?
C277 C179 N178 C177 -179.3(14) . . . . ?
C174 C177 N178 C179 -176.0(13) . . . . ?
C176 C177 N178 C179 3.8(18) . . . . ?
N2 C183 N182 C187 -178.9(13) . . . . ?
C184 C183 N182 C187 1(2) . . . . ?
C186 C187 N182 C183 1(2) . . . . ?
C188 C187 N182 C183 176.9(13) . . . . ?
C194 C193 N192 C191 -0.1(19) . . . . ?
C289 C193 N192 C191 -179.8(11) . . . . ?
C190 C191 N192 C193 -1.0(16) . . . . ?
C188 C191 N192 C193 -175.6(12) . . . . ?
N612 C197 N196 C201 180.0(10) . . . . ?
C198 C197 N196 C201 0.0(18) . . . . ?
C202 C201 N196 C197 -179.6(11) . . . . ?
C200 C201 N196 C197 2.7(16) . . . . ?
C208 C207 N206 C205 -4.2(18) . . . . ?
C272 C207 N206 C205 -178.9(10) . . . . ?
C202 C205 N206 C207 -175.1(11) . . . . ?
C204 C205 N206 C207 1.2(17) . . . . ?
C905 N900 C901 C902 0.0 . . . . ?
C905 N900 C901 C340 -172.2(9) . . . . ?
O4 C340 C901 N900 -170.6(13) . . . . ?
N501 C340 C901 N900 8.3(17) . . . . ?
O4 C340 C901 C902 18(2) . . . . ?
N501 C340 C901 C902 -162.8(11) . . . . ?
N900 C901 C902 C903 0.0 . . . . ?
C340 C901 C902 C903 170.3(11) . . . . ?
C901 C902 C903 O5 -179.3(14) . . . . ?
C901 C902 C903 C904 0.0 . . . . ?
O5 C903 C904 C905 179.3(15) . . . . ?
C902 C903 C904 C905 0.0 . . . . ?
O5 C903 C904 C909 -0.7(15) . . . . ?
C902 C903 C904 C909 180.0 . . . . ?
C903 C904 C905 C906 180.0 . . . . ?
C909 C904 C905 C906 0.0 . . . . ?
C903 C904 C905 N900 0.0 . . . . ?
C909 C904 C905 N900 180.0 . . . . ?
C901 N900 C905 C906 180.0 . . . . ?
C901 N900 C905 C904 0.0 . . . . ?
C904 C905 C906 C907 0.0 . . . . ?
N900 C905 C906 C907 180.0 . . . . ?
C904 C905 C906 N502 -172.7(9) . . . . ?
N900 C905 C906 N502 7.3(9) . . . . ?
C905 C906 C907 C908 0.0 . . . . ?
N502 C906 C907 C908 172.4(10) . . . . ?
C906 C907 C908 C909 0.0 . . . . ?
C907 C908 C909 C904 0.0 . . . . ?
C903 C904 C909 C908 180.0 . . . . ?
C905 C904 C909 C908 0.0 . . . . ?
C131 C130 N501 C340 17(2) . . . . ?
C135 C130 N501 C340 -168.2(15) . . . . ?
O4 C340 N501 C130 0(3) . . . . ?
C901 C340 N501 C130 -178.4(10) . . . . ?
O707 C299 N502 C906 -1(3) . . . . ?
C127 C299 N502 C906 179.9(11) . . . . ?
C905 C906 N502 C299 -176.0(15) . . . . ?
C907 C906 N502 C299 11(2) . . . . ?
O7 C523 N503 C120 -1(2) . . . . ?
C117 C523 N503 C120 179.5(9) . . . . ?
C121 C120 N503 C523 5.7(13) . . . . ?
C125 C120 N503 C523 176.0(10) . . . . ?
O9 C328 N504 C110 3(3) . . . . ?
C107 C328 N504 C110 -179.7(16) . . . . ?
C115 C110 N504 C328 179.7(15) . . . . ?
C111 C110 N504 C328 4(3) . . . . ?
O12 C295 N505 C97 1(3) . . . . ?
C93 C295 N505 C97 177.8(14) . . . . ?
N96 C97 N505 C295 -180.0(15) . . . . ?
C98 C97 N505 C295 4(3) . . . . ?
O15 C052 N506 C83 -1.7(17) . . . . ?
C79 C052 N506 C83 172.9(9) . . . . ?
C84 C83 N506 C052 14.5(14) . . . . ?
N82 C83 N506 C052 -174.0(9) . . . . ?
O18 C246 N507 C65 -1(2) . . . . ?
C69 C246 N507 C65 176.7(11) . . . . ?
N64 C65 N507 C246 -175.2(13) . . . . ?
C66 C65 N507 C246 4(2) . . . . ?
O21 C270 N508 C51 3(3) . . . . ?
C55 C270 N508 C51 -179.3(13) . . . . ?
N50 C51 N508 C270 -180.0(19) . . . . ?
C52 C51 N508 C270 -3(3) . . . . ?
O24 C518 N509 C36 3(2) . . . . ?
C41 C518 N509 C36 175.0(9) . . . . ?
C35 C36 N509 C518 177.1(10) . . . . ?
C37 C36 N509 C518 3.6(14) . . . . ?
C25 C26 N510 C513 177.1(8) . . . . ?
C27 C26 N510 C513 7.1(12) . . . . ?
O26 C513 N510 C26 2.2(17) . . . . ?
C31 C513 N510 C26 177.3(7) . . . . ?
O28 C512 N511 C16 3(3) . . . . ?
C21 C512 N511 C16 179.7(9) . . . . ?
C15 C16 N511 C512 -171.1(14) . . . . ?
C17 C16 N511 C512 10.1(19) . . . . ?
O30 C506 N512 C6 1(2) . . . . ?
C11 C506 N512 C6 178.4(8) . . . . ?
C5 C6 N512 C506 -170.4(10) . . . . ?
C7 C6 N512 C506 15.8(14) . . . . ?
O708 C10 N513 C151 -5(2) . . . . ?
C155 C10 N513 C151 172.7(11) . . . . ?
N150 C151 N513 C10 -175.5(12) . . . . ?
C152 C151 N513 C10 2.0(18) . . . . ?
O2 C327 O1 C360 -5(3) . . . . ?
C137 C327 O1 C360 177.8(9) . . . . ?
C138 C139 O3 C311 2.5(14) . . . . ?
C134 C139 O3 C311 -177.8(10) . . . . ?
C350 C311 O3 C139 166.6(11) . . . . ?
C904 C903 O5 C650 162(3) . . . . ?
C902 C903 O5 C650 -19(4) . . . . ?
C128 C129 O6 C820 -4.1(13) . . . . ?
C124 C129 O6 C820 173.0(10) . . . . ?
C118 C119 O8 C319 7(2) . . . . ?
C114 C119 O8 C319 -170.9(14) . . . . ?
C431 C319 O8 C119 -177.9(16) . . . . ?
C108 C109 O10 C392 19(3) . . . . ?
C104 C109 O10 C392 -161.2(14) . . . . ?
C1K C392 O10 C109 159(3) . . . . ?
C98 C99 O11 C373 -4(2) . . . . ?
C100 C99 O11 C373 173.0(15) . . . . ?
C831 C373 O11 C99 -155.0(17) . . . . ?
C90 C95 O13 C358 -175.3(14) . . . . ?
C94 C95 O13 C358 -3(2) . . . . ?
C398 C358 O13 C95 178.9(17) . . . . ?
C84 C85 O14 C222 7.8(13) . . . . ?
C86 C85 O14 C222 -178.3(8) . . . . ?
C700 C222 O14 C85 -167.3(13) . . . . ?
C80 C81 O16 C045 1.8(16) . . . . ?
C76 C81 O16 C045 -179.2(9) . . . . ?
C075 C045 O16 C81 -177.6(9) . . . . ?
C72 C71 O17 C522 -177.7(10) . . . . ?
C70 C71 O17 C522 4.8(17) . . . . ?
C267 C522 O17 C71 170.7(11) . . . . ?
C62 C67 O19 C1A 23(9) . . . . ?
C66 C67 O19 C1A -172(5) . . . . ?
C58 C57 O20 C824 -176.1(12) . . . . ?
C56 C57 O20 C824 4.8(19) . . . . ?
C52 C53 O22 C402 -12(2) . . . . ?
C48 C53 O22 C402 172.2(13) . . . . ?
C966 C402 O22 C53 -152(3) . . . . ?
C42 C43 O23 C519 5.9(13) . . . . ?
C44 C43 O23 C519 -172.7(9) . . . . ?
C520 C519 O23 C43 169.5(16) . . . . ?
C32 C33 O25 C514 5.8(11) . . . . ?
C34 C33 O25 C514 -175.7(7) . . . . ?
C515 C514 O25 C33 180.0(10) . . . . ?
C24 C23 O27 C4A 175(3) . . . . ?
C22 C23 O27 C4A -2(3) . . . . ?
C14 C13 O29 C508 -167.0(10) . . . . ?
C12 C13 O29 C508 14.4(14) . . . . ?
C509 C508 O29 C13 177.6(12) . . . . ?
C4 C3 O31 C503 178.6(9) . . . . ?
C2 C3 O31 C503 0.8(13) . . . . ?
C827 C503 O31 C3 179.1(14) . . . . ?
O32 C501 O33 C500 -4(2) . . . . ?
C1 C501 O33 C500 178.0(10) . . . . ?
C166 C167 O36 C40 -14(2) . . . . ?
C162 C167 O36 C40 169.8(10) . . . . ?
C364 C40 O36 C167 -173.9(12) . . . . ?
C156 C157 O37 C387 18(3) . . . . ?
C158 C157 O37 C387 -157.2(17) . . . . ?
C613 C387 O37 C157 153(3) . . . . ?
O38 C528 O39 C331 3(2) . . . . ?
C141 C528 O39 C331 -179.5(11) . . . . ?
C606 C276 O40 C171 154.5(19) . . . . ?
C170 C171 O40 C276 -1(2) . . . . ?
C172 C171 O40 C276 -179.3(13) . . . . ?
C180 C181 O41 C403 -1(2) . . . . ?
C176 C181 O41 C403 178.6(13) . . . . ?
C706 C403 O41 C181 -163.5(16) . . . . ?
O42 C272 O43 C356 -4(2) . . . . ?
C207 C272 O43 C356 179.0(10) . . . . ?
C152 C153 O45 C527 2.2(18) . . . . ?
C148 C153 O45 C527 179.2(10) . . . . ?
C343 C527 O45 C153 178.0(12) . . . . ?
C142 C143 O46 C291 3.2(19) . . . . ?
C144 C143 O46 C291 -179.2(9) . . . . ?
C326 C291 O46 C143 175.2(11) . . . . ?
C208 C209 O47 C526 2.7(17) . . . . ?
C204 C209 O47 C526 -175.6(10) . . . . ?
C525 C526 O47 C209 177.3(9) . . . . ?
C198 C199 O48 C232 -3.1(16) . . . . ?
C200 C199 O48 C232 177.8(10) . . . . ?
C308 C232 O48 C199 168.8(11) . . . . ?
O37 C387 C613 C829 -167(2) . . . . ?
O37 C387 C613 C614 -53(4) . . . . ?
O40 C276 C606 C361 74(3) . . . . ?
O40 C276 C606 C6K 170.4(16) . . . . ?
O41 C403 C706 C428 -175(2) . . . . ?
O41 C403 C706 C418 -76.9(17) . . . . ?
O14 C222 C700 C302 -68(2) . . . . ?
O14 C222 C700 C385 -173.3(15) . . . . ?
C129 O6 C820 C821 169.2(15) . . . . ?
C420 C821 C820 O6 70(3) . . . . ?
C822 C821 C820 O6 170.8(15) . . . . ?
C57 O20 C824 C825 -176.9(15) . . . . ?
O20 C824 C825 C359 78(3) . . . . ?
O20 C824 C825 C405 -173.1(15) . . . . ?
O11 C373 C831 C411 -70(3) . . . . ?
O11 C373 C831 C436 -171(2) . . . . ?
O31 C503 C827 C826 169(2) . . . . ?
O31 C503 C827 C505 -71.2(18) . . . . ?
O10 C392 C1K C434 -73(4) . . . . ?
O10 C392 C1K C2K -176(3) . . . . ?
O22 C402 C966 C603 -45(3) . . . . ?
O22 C402 C966 C967 -176(3) . . . . ?
C194 C195 O123 C6A 20(4) . . . . ?
C190 C195 O123 C6A -157(3) . . . . ?
C903 O5 C650 C652 -168(2) . . . . ?
O5 C650 C652 C680 -81(4) . . . . ?
O5 C650 C652 C681 -178(4) . . . . ?
C23 O27 C4A C1B 148(2) . . . . ?
C67 O19 C1A C3A 65(7) . . . . ?
C439 C3A C1A O19 -5(6) . . . . ?
C336 C3A C1A O19 142(7) . . . . ?
C832 C830 C6A O123 41(4) . . . . ?
C7A C830 C6A O123 146(4) . . . . ?
C195 O123 C6A C830 166(3) . . . . ?
O27 C4A C1B C2B 13(5) . . . . ?
O27 C4A C1B C836 132(2) . . . . ?
 
_refine_diff_density_max    1.117
_refine_diff_density_min   -0.400
_refine_diff_density_rms    0.084

_shelxl_version_number 2013-4




