# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_2-2_DHPP-2
_database_code_depnum_ccdc_archive 'CCDC 1555955'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H36 N20 O4, C16 H36 N, H2 O7 P2'
_chemical_formula_sum            'C56 H74 N21 O11 P2'
_chemical_formula_weight         1279.30

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           150
_space_group_name_H-M_alt        'P 3 2 1'
_space_group_name_Hall           'P 3 2"'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'

_cell_length_a                   28.3369(4)
_cell_length_b                   28.3369(4)
_cell_length_c                   58.9056(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     40963.0(15)
_cell_formula_units_Z            6
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    19323
_cell_measurement_theta_min      3.6470
_cell_measurement_theta_max      72.5210

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.311
_exptl_crystal_F_000             4050
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.290
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            121482
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_theta_min         3.462
_diffrn_reflns_theta_max         67.994
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             49626
_reflns_number_gt                35387
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    SHELXL-2016/6
_computing_publication_material  SHELXL-2016/6
_refine_special_details          
;
 Refined as a 4-component inversion twin.
;
_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   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00180(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration unk
_refine_ls_number_reflns         49626
_refine_ls_number_parameters     789
_refine_ls_number_restraints     561
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.1378
_refine_ls_wR_factor_ref         0.3929
_refine_ls_wR_factor_gt          0.3698
_refine_ls_goodness_of_fit_ref   1.355
_refine_ls_restrained_S_all      1.425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P1 P 0.02664(6) 0.70672(6) 0.54224(3) 0.0626(4) Uani 1 1 d D . . . .
P2 P 0.10497(5) 0.74778(5) 0.50370(3) 0.0575(3) Uani 1 1 d D . . . .
O1 O -0.00114(18) 0.73977(16) 0.53602(7) 0.0643(9) Uani 1 1 d D . . . .
H1O H -0.024(3) 0.727(3) 0.5248(11) 0.096 Uiso 1 1 d D U . . .
O2 O 0.0420(2) 0.7163(2) 0.56622(7) 0.0773(12) Uani 1 1 d . . . . .
O3 O -0.00692(18) 0.65003(17) 0.53485(9) 0.0744(12) Uani 1 1 d . . . . .
O4 O 0.08569(18) 0.73676(19) 0.52920(7) 0.0681(10) Uani 1 1 d . . . . .
O5 O 0.0855(2) 0.6905(2) 0.49293(10) 0.0817(13) Uani 1 1 d D . . . .
H5O H 0.063(4) 0.680(2) 0.4818(13) 0.122 Uiso 1 1 d D U . . .
O6 O 0.16606(16) 0.77666(18) 0.50541(9) 0.0734(11) Uani 1 1 d . . . . .
O7 O 0.08095(18) 0.77706(14) 0.49164(7) 0.0649(10) Uani 1 1 d . . . . .
O13 O 0.0352(3) 0.8530(5) 0.3972(2) 0.173(4) Uani 1 1 d . U . . .
O28 O 0.35013(18) 0.9161(2) 0.51809(9) 0.0877(15) Uani 1 1 d . . . . .
N1 N -0.26012(19) 0.6028(2) 0.44560(8) 0.0616(11) Uani 1 1 d . . . . .
N2 N -0.2952(2) 0.6064(3) 0.43027(11) 0.0806(15) Uani 1 1 d . . . . .
N3 N -0.2671(2) 0.6514(3) 0.41925(10) 0.0771(15) Uani 1 1 d . . . . .
N7 N -0.1198(3) 0.7285(3) 0.41769(10) 0.0789(14) Uani 1 1 d . U . . .
N12 N -0.0291(3) 0.7687(3) 0.41232(11) 0.0921(18) Uani 1 1 d . U . . .
H12 H -0.033963 0.738812 0.418991 0.111 Uiso 1 1 calc R U . . .
N16 N 0.1152(3) 0.8308(4) 0.41659(14) 0.110(2) Uani 1 1 d . U . . .
N17 N 0.1472(3) 0.8689(4) 0.40022(15) 0.127(3) Uani 1 1 d . U . . .
N18 N 0.1929(4) 0.9046(4) 0.41321(17) 0.132(3) Uani 1 1 d . U . . .
N22 N 0.2303(3) 0.8837(3) 0.46967(11) 0.0850(17) Uani 1 1 d . . . . .
N27 N 0.2650(2) 0.8719(2) 0.50201(11) 0.0742(14) Uani 1 1 d . . . . .
H27 H 0.231807 0.844322 0.503900 0.089 Uiso 1 1 calc R U . . .
C4 C -0.2147(3) 0.6738(3) 0.42590(12) 0.0711(16) Uani 1 1 d . . . . .
C5 C -0.2085(2) 0.6446(3) 0.44167(12) 0.0661(15) Uani 1 1 d . . . . .
H5 H -0.175692 0.651182 0.448752 0.079 Uiso 1 1 calc R U . . .
C6 C -0.1687(3) 0.7235(3) 0.41471(15) 0.0861(19) Uani 1 1 d . U . . .
C8 C -0.0770(3) 0.7727(4) 0.40984(17) 0.094(2) Uani 1 1 d . U . . .
C9 C -0.0812(4) 0.8111(5) 0.3977(3) 0.134(3) Uani 1 1 d . U . . .
H9 H -0.050627 0.839297 0.389999 0.161 Uiso 1 1 calc R U . . .
C10 C -0.1287(5) 0.8077(6) 0.3970(3) 0.157(4) Uani 1 1 d . U . . .
H10 H -0.131295 0.837225 0.390691 0.189 Uiso 1 1 calc R U . . .
C11 C -0.1740(4) 0.7646(4) 0.4048(2) 0.112(3) Uani 1 1 d . U . . .
H11 H -0.208481 0.762263 0.403463 0.135 Uiso 1 1 calc R U . . .
C13 C 0.0187(4) 0.8013(5) 0.4065(2) 0.129(3) Uani 1 1 d D U . . .
C14 C 0.0615(3) 0.7871(5) 0.4092(2) 0.125(3) Uani 1 1 d . U . . .
H14 H 0.048440 0.757036 0.420618 0.149 Uiso 1 1 calc R U . . .
C15 C 0.0588(8) 0.7626(8) 0.3859(3) 0.187(6) Uani 1 1 d D U . . .
H15A H 0.085834 0.750765 0.385024 0.280 Uiso 1 1 calc R U . . .
H15B H 0.022271 0.731193 0.383493 0.280 Uiso 1 1 calc R U . . .
H15C H 0.066430 0.790015 0.374154 0.280 Uiso 1 1 calc R U . . .
C19 C 0.1890(4) 0.8866(4) 0.43348(16) 0.109(3) Uani 1 1 d . U . . .
C20 C 0.1391(3) 0.8388(4) 0.43674(16) 0.094(2) Uani 1 1 d . U . . .
H20 H 0.125607 0.817312 0.450093 0.112 Uiso 1 1 calc R U . . .
C21 C 0.2345(5) 0.9103(4) 0.4487(2) 0.134(4) Uani 1 1 d . . . . .
C23 C 0.2744(3) 0.9039(3) 0.48273(14) 0.0761(18) Uani 1 1 d . . . . .
C24 C 0.3241(4) 0.9483(3) 0.4776(2) 0.102(3) Uani 1 1 d . U . . .
H24 H 0.353925 0.960603 0.487819 0.122 Uiso 1 1 calc R U . . .
C25 C 0.3302(4) 0.9773(4) 0.4550(2) 0.115(3) Uani 1 1 d . U . . .
H25 H 0.363388 1.008051 0.450236 0.138 Uiso 1 1 calc R U . . .
C26 C 0.2830(4) 0.9546(4) 0.4420(2) 0.120(4) Uani 1 1 d . . . . .
H26 H 0.284154 0.970574 0.427693 0.144 Uiso 1 1 calc R U . . .
C28 C 0.3018(2) 0.8792(2) 0.51794(12) 0.0663(15) Uani 1 1 d . . . . .
C29 C -0.2789(2) 0.5606(3) 0.46293(14) 0.0774(19) Uani 1 1 d . . . . .
H29 H -0.247491 0.557107 0.468524 0.093 Uiso 1 1 calc R U . . .
C30 C -0.3232(3) 0.5059(4) 0.4542(2) 0.106(3) Uani 1 1 d . . . . .
H30A H -0.334617 0.478773 0.466356 0.159 Uiso 1 1 calc R U . . .
H30B H -0.354438 0.509027 0.449135 0.159 Uiso 1 1 calc R U . . .
H30C H -0.309053 0.494486 0.441402 0.159 Uiso 1 1 calc R U . . .
O73 O 0.1006(6) 0.7000(6) 0.63895(13) 0.219(6) Uani 1 1 d . U . . .
O88 O 0.2540(10) 0.7018(10) 0.4534(5) 0.352(10) Uani 1 1 d D U . . .
N61 N -0.1858(4) 0.5322(4) 0.56121(15) 0.202(6) Uani 1 1 d DG U . . .
N62 N -0.2148(3) 0.4880(4) 0.57643(19) 0.182(5) Uani 1 1 d G U . . .
N63 N -0.1780(4) 0.4913(4) 0.59357(16) 0.206(6) Uani 1 1 d G U . . .
C64 C -0.1263(4) 0.5376(5) 0.58895(17) 0.190(6) Uani 1 1 d G U . . .
C65 C -0.1312(4) 0.5628(4) 0.56895(18) 0.190(6) Uani 1 1 d G U . . .
H65 H -0.102829 0.594634 0.561971 0.228 Uiso 1 1 calc R U . . .
C66 C -0.0807(4) 0.5503(4) 0.60258(18) 0.205(6) Uani 1 1 d G U . . .
N67 N -0.0384(4) 0.6038(4) 0.60040(14) 0.156(4) Uani 1 1 d G U . . .
C68 C 0.0069(4) 0.6232(3) 0.61445(17) 0.176(5) Uani 1 1 d G U . . .
C69 C 0.0099(4) 0.5892(4) 0.63069(18) 0.201(6) Uani 1 1 d G U . . .
H69 H 0.040916 0.602466 0.640299 0.241 Uiso 1 1 calc R U . . .
C70 C -0.0324(5) 0.5358(4) 0.6329(2) 0.241(7) Uani 1 1 d G U . . .
H70 H -0.030382 0.512518 0.643967 0.289 Uiso 1 1 calc R U . . .
C71 C -0.0778(5) 0.5163(3) 0.6188(2) 0.258(8) Uani 1 1 d G U . . .
H71 H -0.106709 0.479820 0.620303 0.310 Uiso 1 1 calc R U . . .
N72 N 0.0525(5) 0.6686(5) 0.60686(16) 0.150(4) Uani 1 1 d . U . . .
H72 H 0.054924 0.674994 0.592172 0.179 Uiso 1 1 calc R U . . .
N76 N 0.1685(5) 0.7329(4) 0.59618(18) 0.130(3) Uani 1 1 d D U . . .
N77 N 0.2015(5) 0.7133(5) 0.60550(19) 0.158(4) Uani 1 1 d . U . . .
N78 N 0.2281(5) 0.6961(4) 0.5860(2) 0.146(3) Uani 1 1 d . U . . .
C81 C 0.2183(3) 0.6818(3) 0.55105(10) 0.106(2) Uani 1 1 d G U . . .
N82 N 0.2102(2) 0.7030(2) 0.53111(12) 0.109(2) Uani 1 1 d G U . . .
C83 C 0.2225(3) 0.6886(3) 0.51028(10) 0.118(3) Uani 1 1 d DG U . . .
C84 C 0.2429(3) 0.6531(3) 0.50941(12) 0.135(3) Uani 1 1 d G U . . .
H84 H 0.251257 0.643288 0.495180 0.162 Uiso 1 1 calc R U . . .
C85 C 0.2509(2) 0.6319(2) 0.52936(16) 0.126(3) Uani 1 1 d G U . . .
H85 H 0.264861 0.607577 0.528761 0.151 Uiso 1 1 calc R U . . .
C86 C 0.2386(3) 0.6462(3) 0.55018(13) 0.112(3) Uani 1 1 d G U . . .
H86 H 0.244171 0.631710 0.563813 0.135 Uiso 1 1 calc R U . . .
N87 N 0.2129(5) 0.7134(5) 0.4914(2) 0.165(4) Uani 1 1 d D U . . .
H87 H 0.191423 0.726896 0.494134 0.198 Uiso 1 1 calc R U . . .
C73 C 0.0952(7) 0.7053(6) 0.62023(17) 0.161(5) Uani 1 1 d . U . . .
C74 C 0.1409(8) 0.7543(6) 0.6068(2) 0.165(5) Uani 1 1 d D U . . .
H74 H 0.124285 0.767720 0.595319 0.197 Uiso 1 1 calc R U . . .
C75 C 0.1714(8) 0.7972(6) 0.6239(2) 0.171(6) Uani 1 1 d D U . . .
H75A H 0.147561 0.809571 0.630421 0.257 Uiso 1 1 calc R U . . .
H75B H 0.184040 0.782479 0.636040 0.257 Uiso 1 1 calc R U . . .
H75C H 0.202865 0.828082 0.616714 0.257 Uiso 1 1 calc R U . . .
C79 C 0.2043(4) 0.6977(4) 0.5684(2) 0.109(2) Uani 1 1 d . U . . .
C80 C 0.1698(4) 0.7225(3) 0.57262(18) 0.101(2) Uani 1 1 d . U . . .
H80 H 0.151176 0.730434 0.561173 0.121 Uiso 1 1 calc R U . . .
C88 C 0.2315(8) 0.7198(9) 0.4696(3) 0.243(6) Uani 1 1 d D U . . .
C89 C 0.2184(9) 0.7549(7) 0.4573(3) 0.221(6) Uani 1 1 d D U . . .
H89 H 0.197760 0.768119 0.466503 0.265 Uiso 1 1 calc R U . . .
C90 C 0.2705(10) 0.8016(10) 0.4464(4) 0.236(8) Uani 1 1 d D U . . .
H90A H 0.261231 0.825609 0.437910 0.354 Uiso 1 1 calc R U . . .
H90B H 0.296902 0.822493 0.458298 0.354 Uiso 1 1 calc R U . . .
H90C H 0.286437 0.786277 0.436006 0.354 Uiso 1 1 calc R U . . .
N121 N 0.000000 0.5187(2) 0.500000 0.096(3) Uani 1 2 d DS TU P . .
C122 C 0.0222(4) 0.5621(3) 0.51860(16) 0.095(2) Uani 1 1 d D U . . .
H12A H 0.047703 0.597870 0.511763 0.114 Uiso 1 1 calc R U . . .
H12B H -0.008344 0.564693 0.525438 0.114 Uiso 1 1 calc R U . . .
C123 C 0.0517(4) 0.5493(4) 0.53722(18) 0.111(3) Uani 1 1 d D U . . .
H12C H 0.085984 0.552934 0.531176 0.133 Uiso 1 1 calc R U . . .
H12D H 0.028495 0.511505 0.542671 0.133 Uiso 1 1 calc R U . . .
C124 C 0.0643(4) 0.5896(3) 0.55682(17) 0.104(3) Uani 1 1 d D U . . .
H12E H 0.086828 0.627532 0.551405 0.125 Uiso 1 1 calc R U . . .
H12F H 0.030178 0.585157 0.563354 0.125 Uiso 1 1 calc R U . . .
C125 C 0.0950(5) 0.5766(4) 0.57438(19) 0.125(4) Uani 1 1 d D U . . .
H12G H 0.104059 0.601390 0.587321 0.187 Uiso 1 1 calc R U . . .
H12H H 0.072317 0.538901 0.579556 0.187 Uiso 1 1 calc R U . . .
H12I H 0.128687 0.581066 0.567666 0.187 Uiso 1 1 calc R U . . .
C126 C -0.0405(4) 0.4655(3) 0.5099(2) 0.116(3) Uani 1 1 d D U . . .
H12J H -0.056521 0.438671 0.497376 0.140 Uiso 1 1 calc R U . . .
H12K H -0.021070 0.453034 0.520029 0.140 Uiso 1 1 calc R U . . .
C127 C -0.0850(7) 0.4651(6) 0.5227(3) 0.184(5) Uani 1 1 d D U . . .
H12L H -0.102632 0.479610 0.512600 0.221 Uiso 1 1 calc R U . . .
H12M H -0.068369 0.491270 0.535368 0.221 Uiso 1 1 calc R U . . .
C128 C -0.1296(8) 0.4125(7) 0.5327(3) 0.196(6) Uani 1 1 d D U . . .
H12N H -0.129443 0.380585 0.525918 0.236 Uiso 1 1 calc R U . . .
H12O H -0.165852 0.408886 0.530327 0.236 Uiso 1 1 calc R U . . .
C129 C -0.1147(10) 0.4183(10) 0.5580(3) 0.239(9) Uani 1 1 d D U . . .
H12P H -0.141561 0.385762 0.566182 0.359 Uiso 1 1 calc R U . . .
H12Q H -0.078439 0.422428 0.559816 0.359 Uiso 1 1 calc R U . . .
H12R H -0.114558 0.450503 0.564189 0.359 Uiso 1 1 calc R U . . .
N138 N 0.000000 0.8696(4) 0.500000 0.161(4) Uani 1 2 d DS TU P . .
C139 C 0.0387(6) 0.8595(4) 0.5151(3) 0.171(5) Uani 1 1 d D U . . .
H13A H 0.034479 0.864931 0.531395 0.206 Uiso 1 1 calc R U . . .
H13B H 0.033836 0.822714 0.512707 0.206 Uiso 1 1 calc R U . . .
C140 C 0.0909(3) 0.9026(3) 0.5060(2) 0.113(2) Uani 1 1 d D U . . .
H14A H 0.093047 0.938235 0.508114 0.135 Uiso 1 1 calc DR U . . .
H14B H 0.091992 0.896782 0.489434 0.135 Uiso 1 1 calc DR U . . .
C141 C 0.1412(5) 0.9046(5) 0.5172(3) 0.142(4) Uani 1 1 d D U . . .
H14C H 0.125545 0.879081 0.530147 0.171 Uiso 1 1 calc R U . . .
H14D H 0.152420 0.885822 0.506097 0.171 Uiso 1 1 calc R U . . .
C142 C 0.1916(6) 0.9472(6) 0.5258(3) 0.173(5) Uani 1 1 d D U . . .
H14E H 0.213236 0.931655 0.531746 0.260 Uiso 1 1 calc R U . . .
H14F H 0.211750 0.973018 0.513650 0.260 Uiso 1 1 calc R U . . .
H14G H 0.184428 0.966164 0.538100 0.260 Uiso 1 1 calc R U . . .
C143 C 0.0210(8) 0.9135(6) 0.4804(3) 0.191(5) Uani 1 1 d D U . . .
H14H H -0.009378 0.918992 0.475634 0.230 Uiso 1 1 calc R U . . .
H14I H 0.050061 0.948540 0.486648 0.230 Uiso 1 1 calc DR U . . .
C144 C 0.0430(8) 0.8997(6) 0.4598(3) 0.204(6) Uani 1 1 d D U . . .
H14J H 0.051662 0.871009 0.463802 0.245 Uiso 1 1 calc DR U . . .
H14K H 0.014347 0.884775 0.447930 0.245 Uiso 1 1 calc DR U . . .
C145 C 0.0932(8) 0.9478(8) 0.4501(4) 0.223(6) Uani 1 1 d D U . . .
H14L H 0.118418 0.969144 0.462533 0.267 Uiso 1 1 calc R U . . .
H14M H 0.112210 0.935041 0.439865 0.267 Uiso 1 1 calc R U . . .
C146 C 0.0765(6) 0.9819(6) 0.4375(3) 0.168(5) Uani 1 1 d D U . . .
H14N H 0.108843 1.013456 0.431064 0.251 Uiso 1 1 calc R U . . .
H14O H 0.051750 0.960539 0.425157 0.251 Uiso 1 1 calc R U . . .
H14P H 0.057939 0.994530 0.447752 0.251 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
P1 O2 1.463(5) . ?
P1 O3 1.465(5) . ?
P1 O1 1.539(4) . ?
P1 O4 1.640(5) . ?
P2 O7 1.490(4) . ?
P2 O6 1.503(4) . ?
P2 O5 1.563(5) . ?
P2 O4 1.575(5) . ?
O1 H1O 0.87(3) . ?
O5 H5O 0.86(3) . ?
O13 C13 1.407(16) . ?
O28 C28 1.240(8) . ?
N1 C5 1.365(8) . ?
N1 N2 1.384(7) . ?
N1 C29 1.455(9) . ?
N2 N3 1.291(9) . ?
N3 C4 1.350(9) . ?
N7 C8 1.318(10) . ?
N7 C6 1.331(10) . ?
N12 C13 1.247(12) . ?
N12 C8 1.423(11) . ?
N12 H12 0.8800 . ?
N16 C20 1.328(12) . ?
N16 N17 1.392(10) . ?
N16 C14 1.469(12) . ?
N17 N18 1.405(13) . ?
N18 C19 1.281(12) . ?
N22 C23 1.329(10) . ?
N22 C21 1.419(13) . ?
N27 C28 1.338(9) . ?
N27 C23 1.393(9) . ?
N27 H27 0.8800 . ?
C4 C5 1.311(9) . ?
C4 C6 1.509(11) . ?
C5 H5 0.9500 . ?
C6 C11 1.377(13) . ?
C8 C9 1.356(14) . ?
C9 C10 1.304(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.334(16) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C13 C14 1.464(16) . ?
C14 C15 1.52(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 C20 1.399(12) . ?
C19 C21 1.434(16) . ?
C20 H20 0.9500 . ?
C21 C26 1.377(13) . ?
C23 C24 1.373(10) . ?
C24 C25 1.529(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(15) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C29 1.491(11) 6_556 ?
C29 C30 1.515(11) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O73 C73 1.134(12) . ?
O88 C88 1.38(2) . ?
N61 C65 1.4200 . ?
N61 N62 1.4200 . ?
N61 C89 1.471(18) 6_556 ?
N62 N63 1.4200 . ?
N63 C64 1.4200 . ?
C64 C66 1.406(12) . ?
C64 C65 1.4200 . ?
C65 H65 0.9500 . ?
C66 N67 1.3900 . ?
C66 C71 1.3900 . ?
N67 C68 1.3900 . ?
C68 N72 1.364(13) . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
N72 C73 1.381(18) . ?
N72 H72 0.8800 . ?
N76 C74 1.361(17) . ?
N76 N77 1.415(16) . ?
N76 C80 1.423(16) . ?
N77 N78 1.578(19) . ?
N78 C79 1.253(14) . ?
C81 C79 1.258(14) . ?
C81 N82 1.3900 . ?
C81 C86 1.3900 . ?
N82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C83 N87 1.413(13) . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
N87 C88 1.366(19) . ?
N87 H87 0.8800 . ?
C73 C74 1.56(2) . ?
C74 C75 1.481(17) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C79 C80 1.484(16) . ?
C80 H80 0.9500 . ?
C88 C89 1.42(2) . ?
C89 C90 1.55(2) . ?
C89 H89 1.0000 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N121 C126 1.482(10) 6_556 ?
N121 C126 1.482(10) . ?
N121 C122 1.529(8) . ?
N121 C122 1.529(8) 6_556 ?
C122 C123 1.529(10) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C123 C124 1.534(12) . ?
C123 H12C 0.9900 . ?
C123 H12D 0.9900 . ?
C124 C125 1.511(11) . ?
C124 H12E 0.9900 . ?
C124 H12F 0.9900 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C126 C127 1.466(16) . ?
C126 H12J 0.9900 . ?
C126 H12K 0.9900 . ?
C127 C128 1.509(16) . ?
C127 H12L 0.9900 . ?
C127 H12M 0.9900 . ?
C128 C129 1.538(17) . ?
C128 H12N 0.9900 . ?
C128 H12O 0.9900 . ?
C129 H12P 0.9800 . ?
C129 H12Q 0.9800 . ?
C129 H12R 0.9800 . ?
N138 C139 1.547(15) 6_556 ?
N138 C139 1.547(15) . ?
N138 C143 1.578(13) 6_556 ?
N138 C143 1.578(13) . ?
C139 C140 1.470(15) . ?
C139 H13A 0.9900 . ?
C139 H13B 0.9900 . ?
C140 C141 1.545(13) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 C142 1.426(13) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C143 C144 1.504(16) . ?
C143 H14H 0.9900 . ?
C143 H14I 0.9900 . ?
C144 C145 1.504(17) . ?
C144 H14J 0.9900 . ?
C144 H14K 0.9900 . ?
C145 C146 1.474(18) . ?
C145 H14L 0.9900 . ?
C145 H14M 0.9900 . ?
C146 H14N 0.9800 . ?
C146 H14O 0.9800 . ?
C146 H14P 0.9800 . ?

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
O2 P1 O3 117.4(3) . . ?
O2 P1 O1 108.2(3) . . ?
O3 P1 O1 110.3(2) . . ?
O2 P1 O4 102.9(3) . . ?
O3 P1 O4 111.4(3) . . ?
O1 P1 O4 105.8(2) . . ?
O7 P2 O6 116.8(3) . . ?
O7 P2 O5 111.2(3) . . ?
O6 P2 O5 107.7(3) . . ?
O7 P2 O4 110.8(3) . . ?
O6 P2 O4 103.6(3) . . ?
O5 P2 O4 105.9(3) . . ?
P1 O1 H1O 116(3) . . ?
P2 O4 P1 135.4(3) . . ?
P2 O5 H5O 118(3) . . ?
C5 N1 N2 108.7(5) . . ?
C5 N1 C29 128.8(5) . . ?
N2 N1 C29 122.4(5) . . ?
N3 N2 N1 106.9(5) . . ?
N2 N3 C4 108.0(6) . . ?
C8 N7 C6 118.1(7) . . ?
C13 N12 C8 129.7(9) . . ?
C13 N12 H12 115.2 . . ?
C8 N12 H12 115.2 . . ?
C20 N16 N17 114.1(7) . . ?
C20 N16 C14 129.3(7) . . ?
N17 N16 C14 116.5(8) . . ?
N16 N17 N18 100.9(7) . . ?
C19 N18 N17 110.9(8) . . ?
C23 N22 C21 117.6(7) . . ?
C28 N27 C23 126.2(5) . . ?
C28 N27 H27 116.9 . . ?
C23 N27 H27 116.9 . . ?
C5 C4 N3 111.7(7) . . ?
C5 C4 C6 124.9(6) . . ?
N3 C4 C6 123.1(6) . . ?
C4 C5 N1 104.3(5) . . ?
C4 C5 H5 127.9 . . ?
N1 C5 H5 127.9 . . ?
N7 C6 C11 120.9(8) . . ?
N7 C6 C4 114.1(7) . . ?
C11 C6 C4 124.5(8) . . ?
N7 C8 C9 122.5(8) . . ?
N7 C8 N12 110.6(8) . . ?
C9 C8 N12 126.0(8) . . ?
C10 C9 C8 117.5(11) . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?
C9 C10 C11 122.7(14) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C6 117.4(11) . . ?
C10 C11 H11 121.3 . . ?
C6 C11 H11 121.3 . . ?
N12 C13 O13 123.4(10) . . ?
N12 C13 C14 120.6(11) . . ?
O13 C13 C14 116.0(9) . . ?
C13 C14 N16 116.9(12) . . ?
C13 C14 C15 99.6(10) . . ?
N16 C14 C15 116.5(11) . . ?
C13 C14 H14 107.7 . . ?
N16 C14 H14 107.7 . . ?
C15 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N18 C19 C20 110.9(9) . . ?
N18 C19 C21 121.4(9) . . ?
C20 C19 C21 127.1(8) . . ?
N16 C20 C19 103.0(7) . . ?
N16 C20 H20 128.5 . . ?
C19 C20 H20 128.5 . . ?
C26 C21 N22 121.0(11) . . ?
C26 C21 C19 119.9(10) . . ?
N22 C21 C19 118.7(8) . . ?
N22 C23 C24 125.5(8) . . ?
N22 C23 N27 111.0(5) . . ?
C24 C23 N27 123.4(7) . . ?
C23 C24 C25 118.2(9) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C26 C25 C24 114.0(8) . . ?
C26 C25 H25 123.0 . . ?
C24 C25 H25 123.0 . . ?
C21 C26 C25 123.7(11) . . ?
C21 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
O28 C28 N27 125.5(7) . . ?
O28 C28 C29 120.7(6) . 6_556 ?
N27 C28 C29 113.7(5) . 6_556 ?
N1 C29 C28 107.9(5) . 6_556 ?
N1 C29 C30 112.2(7) . . ?
C28 C29 C30 108.3(6) 6_556 . ?
N1 C29 H29 109.5 . . ?
C28 C29 H29 109.5 6_556 . ?
C30 C29 H29 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C65 N61 N62 108.0 . . ?
C65 N61 C89 136.5(10) . 6_556 ?
N62 N61 C89 115.5(10) . 6_556 ?
N63 N62 N61 108.0 . . ?
N62 N63 C64 108.0 . . ?
C66 C64 C65 130.7(7) . . ?
C66 C64 N63 121.2(7) . . ?
C65 C64 N63 108.0 . . ?
N61 C65 C64 108.0 . . ?
N61 C65 H65 126.0 . . ?
C64 C65 H65 126.0 . . ?
N67 C66 C71 120.0 . . ?
N67 C66 C64 114.1(8) . . ?
C71 C66 C64 125.5(7) . . ?
C66 N67 C68 120.0 . . ?
N72 C68 C69 121.5(8) . . ?
N72 C68 N67 115.5(7) . . ?
C69 C68 N67 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C66 120.0 . . ?
C70 C71 H71 120.0 . . ?
C66 C71 H71 120.0 . . ?
C68 N72 C73 125.7(9) . . ?
C68 N72 H72 117.2 . . ?
C73 N72 H72 117.2 . . ?
C74 N76 N77 129.7(12) . . ?
C74 N76 C80 128.4(10) . . ?
N77 N76 C80 101.9(12) . . ?
N76 N77 N78 110.6(9) . . ?
C79 N78 N77 104.0(10) . . ?
C79 C81 N82 112.5(6) . . ?
C79 C81 C86 127.5(6) . . ?
N82 C81 C86 120.0 . . ?
C83 N82 C81 120.0 . . ?
N82 C83 C84 120.0 . . ?
N82 C83 N87 114.3(7) . . ?
C84 C83 N87 125.7(7) . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 H84 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
C81 C86 H86 120.0 . . ?
C88 N87 C83 130.5(13) . . ?
C88 N87 H87 114.7 . . ?
C83 N87 H87 114.7 . . ?
O73 C73 N72 125.5(14) . . ?
O73 C73 C74 120.3(15) . . ?
N72 C73 C74 114.0(9) . . ?
N76 C74 C75 116.7(17) . . ?
N76 C74 C73 104.0(13) . . ?
C75 C74 C73 105.6(11) . . ?
N76 C74 H74 110.0 . . ?
C75 C74 H74 110.0 . . ?
C73 C74 H74 110.0 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N78 C79 C81 112.9(11) . . ?
N78 C79 C80 111.9(12) . . ?
C81 C79 C80 135.0(9) . . ?
N76 C80 C79 110.7(9) . . ?
N76 C80 H80 124.7 . . ?
C79 C80 H80 124.7 . . ?
N87 C88 O88 145(2) . . ?
N87 C88 C89 110.8(17) . . ?
O88 C88 C89 103.6(17) . . ?
C88 C89 N61 99.9(12) . 6_556 ?
C88 C89 C90 109.9(19) . . ?
N61 C89 C90 107.0(15) 6_556 . ?
C88 C89 H89 113.0 . . ?
N61 C89 H89 113.0 6_556 . ?
C90 C89 H89 113.0 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C126 N121 C126 101.9(10) 6_556 . ?
C126 N121 C122 114.8(5) 6_556 . ?
C126 N121 C122 109.6(6) . . ?
C126 N121 C122 109.6(6) 6_556 6_556 ?
C126 N121 C122 114.8(5) . 6_556 ?
C122 N121 C122 106.4(7) . 6_556 ?
C123 C122 N121 112.2(6) . . ?
C123 C122 H12A 109.2 . . ?
N121 C122 H12A 109.2 . . ?
C123 C122 H12B 109.2 . . ?
N121 C122 H12B 109.2 . . ?
H12A C122 H12B 107.9 . . ?
C122 C123 C124 108.4(6) . . ?
C122 C123 H12C 110.0 . . ?
C124 C123 H12C 110.0 . . ?
C122 C123 H12D 110.0 . . ?
C124 C123 H12D 110.0 . . ?
H12C C123 H12D 108.4 . . ?
C125 C124 C123 106.5(8) . . ?
C125 C124 H12E 110.4 . . ?
C123 C124 H12E 110.4 . . ?
C125 C124 H12F 110.4 . . ?
C123 C124 H12F 110.4 . . ?
H12E C124 H12F 108.6 . . ?
C124 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C127 C126 N121 115.9(9) . . ?
C127 C126 H12J 108.3 . . ?
N121 C126 H12J 108.3 . . ?
C127 C126 H12K 108.3 . . ?
N121 C126 H12K 108.3 . . ?
H12J C126 H12K 107.4 . . ?
C126 C127 C128 120.1(17) . . ?
C126 C127 H12L 107.3 . . ?
C128 C127 H12L 107.3 . . ?
C126 C127 H12M 107.3 . . ?
C128 C127 H12M 107.3 . . ?
H12L C127 H12M 106.9 . . ?
C127 C128 C129 102.8(16) . . ?
C127 C128 H12N 111.2 . . ?
C129 C128 H12N 111.2 . . ?
C127 C128 H12O 111.2 . . ?
C129 C128 H12O 111.2 . . ?
H12N C128 H12O 109.1 . . ?
C128 C129 H12P 109.5 . . ?
C128 C129 H12Q 109.5 . . ?
H12P C129 H12Q 109.5 . . ?
C128 C129 H12R 109.5 . . ?
H12P C129 H12R 109.5 . . ?
H12Q C129 H12R 109.5 . . ?
C139 N138 C139 114.5(12) 6_556 . ?
C139 N138 C143 122.9(9) 6_556 6_556 ?
C139 N138 C143 96.0(9) . 6_556 ?
C139 N138 C143 96.0(9) 6_556 . ?
C139 N138 C143 122.9(9) . . ?
C143 N138 C143 106.4(14) 6_556 . ?
C140 C139 N138 98.5(9) . . ?
C140 C139 H13A 112.1 . . ?
N138 C139 H13A 112.1 . . ?
C140 C139 H13B 112.1 . . ?
N138 C139 H13B 112.1 . . ?
H13A C139 H13B 109.7 . . ?
C139 C140 C141 113.6(10) . . ?
C139 C140 H14A 108.9 . . ?
C141 C140 H14A 108.9 . . ?
C139 C140 H14B 108.9 . . ?
C141 C140 H14B 108.9 . . ?
H14A C140 H14B 107.7 . . ?
C142 C141 C140 134.3(13) . . ?
C142 C141 H14C 103.6 . . ?
C140 C141 H14C 103.6 . . ?
C142 C141 H14D 103.6 . . ?
C140 C141 H14D 103.6 . . ?
H14C C141 H14D 105.3 . . ?
C141 C142 H14E 109.5 . . ?
C141 C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C141 C142 H14G 109.5 . . ?
H14E C142 H14G 109.5 . . ?
H14F C142 H14G 109.5 . . ?
C144 C143 N138 115.4(11) . . ?
C144 C143 H14H 108.4 . . ?
N138 C143 H14H 108.4 . . ?
C144 C143 H14I 108.4 . . ?
N138 C143 H14I 108.4 . . ?
H14H C143 H14I 107.5 . . ?
C145 C144 C143 113.4(14) . . ?
C145 C144 H14J 108.9 . . ?
C143 C144 H14J 108.9 . . ?
C145 C144 H14K 108.9 . . ?
C143 C144 H14K 108.9 . . ?
H14J C144 H14K 107.7 . . ?
C146 C145 C144 108.5(18) . . ?
C146 C145 H14L 110.0 . . ?
C144 C145 H14L 110.0 . . ?
C146 C145 H14M 110.0 . . ?
C144 C145 H14M 110.0 . . ?
H14L C145 H14M 108.4 . . ?
C145 C146 H14N 109.5 . . ?
C145 C146 H14O 109.5 . . ?
H14N C146 H14O 109.5 . . ?
C145 C146 H14P 109.5 . . ?
H14N C146 H14P 109.5 . . ?
H14O C146 H14P 109.5 . . ?

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
O7 P2 O4 P1 55.4(5) . . . . ?
O6 P2 O4 P1 -178.5(4) . . . . ?
O5 P2 O4 P1 -65.3(5) . . . . ?
O2 P1 O4 P2 -176.2(4) . . . . ?
O3 P1 O4 P2 57.2(5) . . . . ?
O1 P1 O4 P2 -62.8(5) . . . . ?
C5 N1 N2 N3 -6.2(8) . . . . ?
C29 N1 N2 N3 172.3(6) . . . . ?
N1 N2 N3 C4 4.9(8) . . . . ?
C20 N16 N17 N18 -4.5(13) . . . . ?
C14 N16 N17 N18 177.4(11) . . . . ?
N16 N17 N18 C19 4.7(15) . . . . ?
N2 N3 C4 C5 -1.9(8) . . . . ?
N2 N3 C4 C6 172.7(7) . . . . ?
N3 C4 C5 N1 -2.0(8) . . . . ?
C6 C4 C5 N1 -176.5(7) . . . . ?
N2 N1 C5 C4 4.9(7) . . . . ?
C29 N1 C5 C4 -173.5(7) . . . . ?
C8 N7 C6 C11 -3.3(14) . . . . ?
C8 N7 C6 C4 -175.4(8) . . . . ?
C5 C4 C6 N7 16.2(12) . . . . ?
N3 C4 C6 N7 -157.7(7) . . . . ?
C5 C4 C6 C11 -155.5(10) . . . . ?
N3 C4 C6 C11 30.6(13) . . . . ?
C6 N7 C8 C9 -4.3(16) . . . . ?
C6 N7 C8 N12 -173.9(8) . . . . ?
C13 N12 C8 N7 178.0(11) . . . . ?
C13 N12 C8 C9 9(2) . . . . ?
N7 C8 C9 C10 11(2) . . . . ?
N12 C8 C9 C10 178.8(15) . . . . ?
C8 C9 C10 C11 -10(3) . . . . ?
C9 C10 C11 C6 3(3) . . . . ?
N7 C6 C11 C10 4.1(19) . . . . ?
C4 C6 C11 C10 175.3(12) . . . . ?
C8 N12 C13 O13 5(2) . . . . ?
C8 N12 C13 C14 -175.4(11) . . . . ?
N12 C13 C14 N16 -141.0(12) . . . . ?
O13 C13 C14 N16 38.5(17) . . . . ?
N12 C13 C14 C15 92.6(15) . . . . ?
O13 C13 C14 C15 -87.9(15) . . . . ?
C20 N16 C14 C13 105.6(14) . . . . ?
N17 N16 C14 C13 -76.6(14) . . . . ?
C20 N16 C14 C15 -136.9(14) . . . . ?
N17 N16 C14 C15 40.9(17) . . . . ?
N17 N18 C19 C20 -3.5(17) . . . . ?
N17 N18 C19 C21 168.5(13) . . . . ?
N17 N16 C20 C19 2.6(13) . . . . ?
C14 N16 C20 C19 -179.6(12) . . . . ?
N18 C19 C20 N16 0.6(15) . . . . ?
C21 C19 C20 N16 -170.8(13) . . . . ?
C23 N22 C21 C26 1.6(18) . . . . ?
C23 N22 C21 C19 174.8(11) . . . . ?
N18 C19 C21 C26 3(2) . . . . ?
C20 C19 C21 C26 173.2(13) . . . . ?
N18 C19 C21 N22 -170.6(13) . . . . ?
C20 C19 C21 N22 0(2) . . . . ?
C21 N22 C23 C24 -0.6(14) . . . . ?
C21 N22 C23 N27 -176.7(9) . . . . ?
C28 N27 C23 N22 176.0(7) . . . . ?
C28 N27 C23 C24 -0.2(13) . . . . ?
N22 C23 C24 C25 -0.4(15) . . . . ?
N27 C23 C24 C25 175.3(8) . . . . ?
C23 C24 C25 C26 0.4(15) . . . . ?
N22 C21 C26 C25 -2(2) . . . . ?
C19 C21 C26 C25 -174.7(13) . . . . ?
C24 C25 C26 C21 0.5(19) . . . . ?
C23 N27 C28 O28 0.7(11) . . . . ?
C23 N27 C28 C29 177.8(6) . . . 6_556 ?
C5 N1 C29 C28 98.1(7) . . . 6_556 ?
N2 N1 C29 C28 -80.1(7) . . . 6_556 ?
C5 N1 C29 C30 -142.6(7) . . . . ?
N2 N1 C29 C30 39.2(9) . . . . ?
C65 N61 N62 N63 0.0 . . . . ?
C89 N61 N62 N63 -177.6(9) 6_556 . . . ?
N61 N62 N63 C64 0.0 . . . . ?
N62 N63 C64 C66 -177.4(16) . . . . ?
N62 N63 C64 C65 0.0 . . . . ?
N62 N61 C65 C64 0.0 . . . . ?
C89 N61 C65 C64 176.8(12) 6_556 . . . ?
C66 C64 C65 N61 177.0(18) . . . . ?
N63 C64 C65 N61 0.0 . . . . ?
C65 C64 C66 N67 21.5(18) . . . . ?
N63 C64 C66 N67 -161.8(10) . . . . ?
C65 C64 C66 C71 -164.9(9) . . . . ?
N63 C64 C66 C71 11.8(18) . . . . ?
C71 C66 N67 C68 0.0 . . . . ?
C64 C66 N67 C68 174.0(14) . . . . ?
C66 N67 C68 N72 160.5(14) . . . . ?
C66 N67 C68 C69 0.0 . . . . ?
N72 C68 C69 C70 -159.3(14) . . . . ?
N67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C66 0.0 . . . . ?
N67 C66 C71 C70 0.0 . . . . ?
C64 C66 C71 C70 -173.2(16) . . . . ?
C69 C68 N72 C73 -43(2) . . . . ?
N67 C68 N72 C73 156.9(15) . . . . ?
C74 N76 N77 N78 -176.1(12) . . . . ?
C80 N76 N77 N78 6.0(11) . . . . ?
N76 N77 N78 C79 -9.9(13) . . . . ?
C79 C81 N82 C83 -178.7(7) . . . . ?
C86 C81 N82 C83 0.0 . . . . ?
C81 N82 C83 C84 0.0 . . . . ?
C81 N82 C83 N87 -179.4(8) . . . . ?
N82 C83 C84 C85 0.0 . . . . ?
N87 C83 C84 C85 179.4(9) . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C79 C81 C86 C85 178.5(9) . . . . ?
N82 C81 C86 C85 0.0 . . . . ?
N82 C83 N87 C88 162.4(15) . . . . ?
C84 C83 N87 C88 -17(2) . . . . ?
C68 N72 C73 O73 8(3) . . . . ?
C68 N72 C73 C74 -178.1(16) . . . . ?
N77 N76 C74 C75 48.2(17) . . . . ?
C80 N76 C74 C75 -134.4(11) . . . . ?
N77 N76 C74 C73 -67.7(17) . . . . ?
C80 N76 C74 C73 109.7(12) . . . . ?
O73 C73 C74 N76 98(2) . . . . ?
N72 C73 C74 N76 -75.9(18) . . . . ?
O73 C73 C74 C75 -25(3) . . . . ?
N72 C73 C74 C75 160.6(16) . . . . ?
N77 N78 C79 C81 -176.0(9) . . . . ?
N77 N78 C79 C80 9.0(12) . . . . ?
N82 C81 C79 N78 -155.9(8) . . . . ?
C86 C81 C79 N78 25.5(13) . . . . ?
N82 C81 C79 C80 17.6(14) . . . . ?
C86 C81 C79 C80 -161.0(9) . . . . ?
C74 N76 C80 C79 -178.8(12) . . . . ?
N77 N76 C80 C79 -0.8(10) . . . . ?
N78 C79 C80 N76 -6.0(12) . . . . ?
C81 C79 C80 N76 -179.6(11) . . . . ?
C83 N87 C88 O88 19(4) . . . . ?
C83 N87 C88 C89 -170.6(15) . . . . ?
N87 C88 C89 N61 -121.2(15) . . . 6_556 ?
O88 C88 C89 N61 53.3(18) . . . 6_556 ?
N87 C88 C89 C90 126.5(18) . . . . ?
O88 C88 C89 C90 -59(2) . . . . ?
C126 N121 C122 C123 -52.1(11) 6_556 . . . ?
C126 N121 C122 C123 61.9(10) . . . . ?
C122 N121 C122 C123 -173.5(10) 6_556 . . . ?
N121 C122 C123 C124 -171.0(8) . . . . ?
C122 C123 C124 C125 -178.2(9) . . . . ?
C126 N121 C126 C127 175.6(14) 6_556 . . . ?
C122 N121 C126 C127 53.6(12) . . . . ?
C122 N121 C126 C127 -66.1(13) 6_556 . . . ?
N121 C126 C127 C128 177.6(13) . . . . ?
C126 C127 C128 C129 104(2) . . . . ?
C139 N138 C139 C140 119.3(11) 6_556 . . . ?
C143 N138 C139 C140 -110.3(11) 6_556 . . . ?
C143 N138 C139 C140 3.7(15) . . . . ?
N138 C139 C140 C141 -179.2(10) . . . . ?
C139 C140 C141 C142 -134.4(19) . . . . ?
C139 N138 C143 C144 -52.9(16) 6_556 . . . ?
C139 N138 C143 C144 71.5(18) . . . . ?
C143 N138 C143 C144 -179.8(19) 6_556 . . . ?
N138 C143 C144 C145 -139.7(16) . . . . ?
C143 C144 C145 C146 -77(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O7 0.87(3) 1.70(4) 2.550(6) 165(9) 6_556
O5 H5O O3 0.86(3) 1.69(4) 2.534(7) 166(11) 6_556
N12 H12 O2 0.88 1.93 2.814(9) 178.1 6_556
N27 H27 O6 0.88 1.89 2.761(7) 168.5 .
N72 H72 O2 0.88 2.07 2.837(11) 145.8 .
N87 H87 O5 0.88 2.64 3.334(12) 136.3 .
N87 H87 O6 0.88 1.99 2.834(12) 160.4 .

_refine_diff_density_max         0.563
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.073



# start Validation Reply Form
_vrf_PLAT084_2_DHPP-2            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: The data is highly disordered and also twinned, which lead to high
weight parameters and further high wR values. Weight parameters were not
refined. The default weighting scheme shows smaller parameter values.
;
_vrf_PLAT230_2_DHPP-2            
;
PROBLEM: Hirshfeld Test Diff for    C28    --  C29_a   ..       10.0 s.u.  
RESPONSE: High disorder and also probable errors in the data lead to odd
anisotropic parameters for some atoms, which were not possible to be cured even
by using rather strict restraints. 
;
_vrf_PLAT340_2_DHPP-2            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01777 Ang.  
RESPONSE: The disorder in the structure lead also deviating s.u. values for
bond distances. 
;
_vrf_PLAT410_2_DHPP-2            
;
PROBLEM: Short Intra H...H Contact   H14A   ..  H14I    .       1.88 Ang.  
RESPONSE: It was hard to refine the H-atoms for disordered moieties in this
large data such way that they do not end up too close to each other. We
were able to solve many such problems but unfortunately not all.
;
_vrf_PLAT910_2_DHPP-2            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          13 Note  
RESPONSE:  The unit cell is rather large. It is hard to avoid this problem using
reasonable beam stop settings.
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-2-DHP-4
_database_code_depnum_ccdc_archive 'CCDC 1555958'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'8(C40 H36 N20 O4), 11(C16 H36 N), 16(H2 O4 P), C2 H6 O S'
_chemical_formula_sum            'C498 H722 N171 O97 P16 S'
_chemical_formula_weight         11184.00

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'
P P 0.2955 0.4335 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   26.9085(8)
_cell_length_b                   36.1230(11)
_cell_length_c                   41.160(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.306(4)
_cell_angle_gamma                90
_cell_volume                     39975(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5744
_cell_measurement_theta_min      3.6510
_cell_measurement_theta_max      67.8320

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.929
_exptl_crystal_F_000             11878
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.857
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_reflns_number            237482
_diffrn_reflns_av_unetI/netI     0.3457
_diffrn_reflns_av_R_equivalents  0.2577
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         3.448
_diffrn_reflns_theta_max         67.700
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             141768
_reflns_number_gt                34739
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    SHELXL-2016/6
_computing_publication_material  SHELXL-2016/6
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1314P)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-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.000194(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         141768
_refine_ls_number_parameters     6845
_refine_ls_number_restraints     3051
_refine_ls_R_factor_all          0.2948
_refine_ls_R_factor_gt           0.1303
_refine_ls_wR_factor_ref         0.4534
_refine_ls_wR_factor_gt          0.3123
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
P1 P 0.86833(18) 0.83587(14) 0.96862(15) 0.0592(14) Uani 1 1 d . . . . .
O1 O 0.8982(5) 0.8310(3) 0.9383(4) 0.066(4) Uani 1 1 d D . . . .
O2 O 0.8375(4) 0.8013(3) 0.9744(4) 0.060(3) Uani 1 1 d D . . . .
H2O H 0.840697 0.786391 0.959032 0.091 Uiso 1 1 calc R U . . .
O3 O 0.9074(5) 0.8408(4) 0.9981(4) 0.070(4) Uani 1 1 d . . . . .
H3O H 0.917827 0.819942 1.004225 0.105 Uiso 1 1 calc R U . . .
O4 O 0.8386(5) 0.8710(3) 0.9646(4) 0.071(4) Uani 1 1 d . . . . .
P2 P 0.87265(18) 0.74685(15) 0.90652(16) 0.0631(15) Uani 1 1 d . . . . .
O5 O 0.8247(4) 0.7660(4) 0.9196(4) 0.069(4) Uani 1 1 d . . . . .
O6 O 0.8702(5) 0.7472(3) 0.8709(4) 0.063(4) Uani 1 1 d . . . . .
O7 O 0.8706(5) 0.7055(3) 0.9200(4) 0.072(4) Uani 1 1 d . . . . .
H7O H 0.872646 0.705881 0.940444 0.108 Uiso 1 1 calc R U . . .
O8 O 0.9185(4) 0.7655(3) 0.9229(4) 0.066(4) Uani 1 1 d . . . . .
H8O H 0.909824 0.785190 0.931904 0.099 Uiso 1 1 calc DR U . . .
P3 P 0.89805(18) 0.76113(15) 1.04294(16) 0.0644(15) Uani 1 1 d . . . . .
O9 O 0.8461(5) 0.7808(4) 1.0342(4) 0.073(4) Uani 1 1 d . . . . .
H9O H 0.841763 0.782022 1.013853 0.109 Uiso 1 1 calc DR U . . .
O10 O 0.9093(4) 0.7651(3) 1.0770(3) 0.055(3) Uani 1 1 d . . . . .
O11 O 0.9370(5) 0.7776(4) 1.0210(4) 0.070(4) Uani 1 1 d . . . . .
H11O H 0.957597 0.761117 1.016397 0.105 Uiso 1 1 calc R U . . .
O12 O 0.8912(5) 0.7186(4) 1.0362(4) 0.068(4) Uani 1 1 d . . . . .
P4 P 0.96851(19) 0.69891(16) 0.97489(17) 0.0678(16) Uani 1 1 d . . . . .
O14 O 0.9109(4) 0.7006(3) 0.9776(3) 0.053(3) Uani 1 1 d . . . . .
H14O H 0.904105 0.707601 0.996412 0.080 Uiso 1 1 calc R U . . .
O15 O 0.9930(5) 0.7233(4) 1.0027(4) 0.073(4) Uani 1 1 d . . . . .
O16 O 0.9824(5) 0.7144(4) 0.9412(4) 0.067(4) Uani 1 1 d . . . . .
H16O H 0.972048 0.736239 0.939173 0.100 Uiso 1 1 calc R U . . .
O17 O 0.9879(5) 0.6603(3) 0.9786(4) 0.073(4) Uani 1 1 d . . . . .
P5 P 0.60621(17) 0.46624(15) 1.05279(15) 0.0582(13) Uani 1 1 d . . . . .
O18 O 0.5647(5) 0.4501(3) 1.0298(4) 0.062(4) Uani 1 1 d D . . . .
H18O H 0.541465 0.465592 1.027571 0.092 Uiso 1 1 calc DR U . . .
O19 O 0.5991(4) 0.4620(4) 1.0859(3) 0.061(3) Uani 1 1 d . . . . .
O20 O 0.6579(5) 0.4478(4) 1.0433(4) 0.065(4) Uani 1 1 d . . . . .
H20O H 0.657330 0.443544 1.023244 0.098 Uiso 1 1 calc R U . . .
O21 O 0.6114(5) 0.5090(3) 1.0449(4) 0.066(4) Uani 1 1 d . . . . .
P6 P 0.62733(18) 0.39078(14) 0.97900(15) 0.0587(14) Uani 1 1 d . . . . .
O22 O 0.5940(5) 0.3865(3) 1.0102(4) 0.066(4) Uani 1 1 d . . . . .
H22O H 0.591239 0.407199 1.019249 0.099 Uiso 1 1 calc DR U . . .
O23 O 0.6589(4) 0.4256(3) 0.9850(3) 0.053(3) Uani 1 1 d . . . . .
H23O H 0.654568 0.440230 0.969260 0.080 Uiso 1 1 calc DR U . . .
O24 O 0.5898(5) 0.3961(3) 0.9485(4) 0.062(3) Uani 1 1 d D . . . .
O25 O 0.6555(5) 0.3560(3) 0.9755(4) 0.064(4) Uani 1 1 d . . . . .
P7 P 0.61459(17) 0.47952(15) 0.91718(16) 0.0590(14) Uani 1 1 d . . . . .
O26 O 0.6632(4) 0.4607(3) 0.9295(4) 0.064(4) Uani 1 1 d D . . . .
O27 O 0.5706(4) 0.4618(4) 0.9327(4) 0.066(4) Uani 1 1 d . . . . .
H27O H 0.574010 0.438705 0.932717 0.100 Uiso 1 1 calc DR U . . .
O29 O 0.6114(4) 0.4795(3) 0.8821(4) 0.056(4) Uani 1 1 d . . . . .
O30 O 0.6178(5) 0.5207(3) 0.9286(4) 0.064(4) Uani 1 1 d . . . . .
H30O H 0.600278 0.523618 0.944859 0.097 Uiso 1 1 calc DR U . . .
P8 P 0.52698(18) 0.52869(15) 0.98425(16) 0.0646(15) Uani 1 1 d . . . . .
O31 O 0.5081(5) 0.5114(4) 0.9506(4) 0.068(4) Uani 1 1 d . . . . .
H31O H 0.510820 0.488273 0.951386 0.102 Uiso 1 1 calc R U . . .
O32 O 0.5839(4) 0.5265(4) 0.9858(4) 0.064(4) Uani 1 1 d D . . . .
H32O H 0.594217 0.525806 1.005285 0.096 Uiso 1 1 calc R U . . .
O33 O 0.5060(4) 0.5041(4) 1.0111(4) 0.063(4) Uani 1 1 d D . . . .
O34 O 0.5068(5) 0.5663(3) 0.9869(4) 0.073(4) Uani 1 1 d . . . . .
P9 P 0.6307(2) 0.67965(16) 0.52283(15) 0.0644(14) Uani 1 1 d . . . . .
O35 O 0.6597(5) 0.7147(4) 0.5265(4) 0.069(4) Uani 1 1 d . . . . .
O36 O 0.5985(5) 0.6758(4) 0.5531(4) 0.072(4) Uani 1 1 d D . . . .
O37 O 0.6617(4) 0.6446(4) 0.5170(3) 0.063(4) Uani 1 1 d . . . . .
H37O H 0.658306 0.629680 0.532359 0.095 Uiso 1 1 calc DR U . . .
O38 O 0.5936(5) 0.6845(4) 0.4930(4) 0.072(4) Uani 1 1 d . . . . .
H38O H 0.591623 0.664637 0.482465 0.109 Uiso 1 1 calc DR U . . .
P10 P 0.5995(2) 0.60506(19) 0.44896(17) 0.0755(17) Uani 1 1 d . . . . .
O39 O 0.5631(5) 0.6207(4) 0.4721(4) 0.076(4) Uani 1 1 d D . . . .
H39O H 0.535658 0.609812 0.469478 0.114 Uiso 1 1 calc R U . . .
O40 O 0.6522(5) 0.6230(6) 0.4567(5) 0.097(6) Uani 1 1 d D . . . .
H40O H 0.658763 0.622152 0.476777 0.146 Uiso 1 1 calc R U . . .
O41 O 0.5881(6) 0.6086(5) 0.4131(4) 0.078(4) Uani 1 1 d D . . . .
O42 O 0.6062(6) 0.5629(4) 0.4548(4) 0.082(5) Uani 1 1 d . . . . .
P11 P 0.5291(2) 0.54247(18) 0.51695(18) 0.0776(17) Uani 1 1 d . U . . .
O44 O 0.5038(5) 0.5674(4) 0.4903(4) 0.081(4) Uani 1 1 d . U . . .
O45 O 0.5144(5) 0.5592(4) 0.5501(4) 0.082(4) Uani 1 1 d . U . . .
H45O H 0.539383 0.559409 0.563038 0.124 Uiso 1 1 calc DR U . . .
O46 O 0.5077(6) 0.5053(4) 0.5132(5) 0.096(5) Uani 1 1 d . U . . .
O47 O 0.5862(4) 0.5434(4) 0.5151(4) 0.068(4) Uani 1 1 d . U . . .
H47O H 0.593895 0.551617 0.496855 0.102 Uiso 1 1 calc R U . . .
P12 P 0.6259(2) 0.59005(18) 0.58407(16) 0.0704(16) Uani 1 1 d . . . . .
O48 O 0.6285(5) 0.5491(4) 0.5717(4) 0.070(4) Uani 1 1 d . . . . .
H48O H 0.625955 0.548847 0.551265 0.105 Uiso 1 1 calc R U . . .
O49 O 0.6717(5) 0.6095(4) 0.5722(4) 0.076(4) Uani 1 1 d D . . . .
O50 O 0.5790(5) 0.6077(4) 0.5695(4) 0.081(5) Uani 1 1 d . . . . .
H50O H 0.582731 0.630723 0.568662 0.122 Uiso 1 1 calc DR U . . .
O51 O 0.6284(5) 0.5894(4) 0.6198(4) 0.074(4) Uani 1 1 d . . . . .
P13 P 0.8850(2) 0.32296(18) 0.58910(17) 0.0720(16) Uani 1 1 d . . . . .
O52 O 0.8869(5) 0.3230(4) 0.6250(4) 0.073(4) Uani 1 1 d . . . . .
O53 O 0.9295(5) 0.3048(4) 0.5740(4) 0.073(4) Uani 1 1 d D . . . .
H53O H 0.927046 0.281681 0.575504 0.110 Uiso 1 1 calc R U . . .
O54 O 0.8353(5) 0.3032(4) 0.5779(4) 0.073(4) Uani 1 1 d . . . . .
O55 O 0.8796(6) 0.3648(4) 0.5764(4) 0.077(4) Uani 1 1 d . . . . .
H55O H 0.866407 0.364910 0.557594 0.116 Uiso 1 1 calc R U . . .
P14 P 0.8731(2) 0.23380(18) 0.52702(17) 0.0728(16) Uani 1 1 d . . . . .
O56 O 0.9073(5) 0.2373(4) 0.5575(4) 0.075(4) Uani 1 1 d . . . . .
O57 O 0.8419(5) 0.2693(4) 0.5214(4) 0.065(4) Uani 1 1 d . . . . .
H57O H 0.833712 0.277849 0.539387 0.097 Uiso 1 1 calc R U . . .
O59 O 0.9064(5) 0.2285(4) 0.4961(4) 0.070(4) Uani 1 1 d . . . . .
H59O H 0.893057 0.239558 0.480059 0.105 Uiso 1 1 calc DR U . . .
O60 O 0.8443(6) 0.1989(4) 0.5320(5) 0.087(5) Uani 1 1 d . . . . .
P15 P 0.8908(2) 0.30821(19) 0.45279(17) 0.0772(17) Uani 1 1 d . . . . .
O61 O 0.8405(6) 0.2896(5) 0.4609(5) 0.096(5) Uani 1 1 d . . . . .
H61O H 0.840707 0.284457 0.480854 0.144 Uiso 1 1 calc DR U . . .
O62 O 0.9319(5) 0.2916(4) 0.4754(4) 0.075(4) Uani 1 1 d . . . . .
H62O H 0.948969 0.308743 0.483950 0.113 Uiso 1 1 calc DR U . . .
O63 O 0.8985(6) 0.3021(5) 0.4175(4) 0.086(5) Uani 1 1 d . . . . .
O64 O 0.8861(5) 0.3503(4) 0.4608(4) 0.074(4) Uani 1 1 d D . . . .
P16 P 0.9713(2) 0.37035(18) 0.52079(18) 0.0761(17) Uani 1 1 d . . . . .
O65 O 0.9899(5) 0.3559(5) 0.5543(4) 0.076(4) Uani 1 1 d . . . . .
H65O H 0.967081 0.343818 0.562813 0.114 Uiso 1 1 calc DR U . . .
O66 O 0.9919(5) 0.3447(4) 0.4929(4) 0.073(4) Uani 1 1 d D . . . .
O67 O 0.9929(5) 0.4084(4) 0.5166(5) 0.087(5) Uani 1 1 d . . . . .
O68 O 0.9141(5) 0.3699(4) 0.5189(4) 0.074(4) Uani 1 1 d . . . . .
H68O H 0.904095 0.359411 0.501627 0.111 Uiso 1 1 calc DR U . . .
O13 O 0.6842(5) 0.8771(5) 1.0154(4) 0.084(5) Uani 1 1 d . . . . .
O28 O 0.8867(11) 0.7161(8) 1.1823(7) 0.159(9) Uani 1 1 d . U . . .
O43 O 0.8802(6) 0.5615(4) 0.9484(5) 0.096(6) Uani 1 1 d . . . . .
O58 O 0.7808(9) 0.7505(6) 0.7704(6) 0.131(8) Uani 1 1 d . . . . .
N1 N 0.7715(6) 0.8061(5) 0.8303(5) 0.072(5) Uani 1 1 d . . . . .
N2 N 0.7255(7) 0.8128(7) 0.8151(7) 0.109(8) Uani 1 1 d . . . . .
N3 N 0.6946(7) 0.8238(9) 0.8377(8) 0.135(11) Uani 1 1 d . . . . .
N7 N 0.7268(6) 0.8474(5) 0.9219(5) 0.071(4) Uani 1 1 d . U . . .
N12 N 0.7352(6) 0.8682(4) 0.9749(6) 0.072(5) Uani 1 1 d . . . . .
H12 H 0.767090 0.868889 0.971019 0.086 Uiso 1 1 calc R U . . .
N16 N 0.7657(5) 0.8839(5) 1.0557(3) 0.091(5) Uani 1 1 d DG U . . .
N17 N 0.7366(5) 0.9014(4) 1.0793(4) 0.106(5) Uani 1 1 d DG U . . .
N18 N 0.7394(6) 0.8795(5) 1.1080(3) 0.102(5) Uani 1 1 d DG U . . .
C19 C 0.7703(6) 0.8486(5) 1.1022(4) 0.087(5) Uani 1 1 d DG U . . .
C20 C 0.7866(5) 0.8513(4) 1.0699(4) 0.081(5) Uani 1 1 d DG U . . .
H20 H 0.807772 0.834304 1.059499 0.097 Uiso 1 1 calc R U . . .
C21 C 0.7819(7) 0.8251(5) 1.1280(5) 0.119(8) Uani 1 1 d G U . . .
N22 N 0.8176(7) 0.7987(5) 1.1212(4) 0.094(6) Uani 1 1 d G . . . .
C23 C 0.8348(7) 0.7746(5) 1.1454(6) 0.122(8) Uani 1 1 d G U . . .
C24 C 0.8164(9) 0.7769(6) 1.1764(5) 0.138(7) Uani 1 1 d G U . . .
H24 H 0.828217 0.760411 1.193008 0.166 Uiso 1 1 calc R U . . .
C25 C 0.7808(9) 0.8033(7) 1.1832(4) 0.146(7) Uani 1 1 d G U . . .
H25 H 0.768189 0.804917 1.204421 0.175 Uiso 1 1 calc R U . . .
C26 C 0.7635(7) 0.8275(6) 1.1590(6) 0.128(7) Uani 1 1 d G U . . .
H26 H 0.739151 0.845531 1.163634 0.154 Uiso 1 1 calc R U . . .
N27 N 0.8691(8) 0.7506(6) 1.1361(6) 0.095(6) Uani 1 1 d D U . . .
H27 H 0.876468 0.751879 1.115443 0.114 Uiso 1 1 calc R U . . .
N31 N 0.9272(8) 0.6732(4) 1.1234(5) 0.121(5) Uani 1 1 d G U . . .
N32 N 0.9166(8) 0.6428(6) 1.1439(4) 0.130(6) Uani 1 1 d G U . . .
N33 N 0.9077(8) 0.6113(4) 1.1239(5) 0.127(6) Uani 1 1 d G U . . .
C34 C 0.9128(9) 0.6222(6) 1.0911(4) 0.114(6) Uani 1 1 d G U . . .
C35 C 0.9249(9) 0.6604(6) 1.0908(4) 0.114(6) Uani 1 1 d G U . . .
H35 H 0.930422 0.674924 1.071988 0.137 Uiso 1 1 calc R U . . .
N37 N 0.9185(8) 0.6072(6) 1.0366(6) 0.086(6) Uani 1 1 d . . . . .
N42 N 0.9248(6) 0.5975(5) 0.9847(5) 0.068(5) Uani 1 1 d . . . . .
H42 H 0.945657 0.616252 0.985854 0.082 Uiso 1 1 calc R U . . .
N46 N 0.9169(6) 0.5994(3) 0.8978(3) 0.092(4) Uani 1 1 d DG U . . .
N47 N 0.9122(5) 0.5672(3) 0.8781(4) 0.092(5) Uani 1 1 d G U . . .
N48 N 0.8822(6) 0.5763(4) 0.8501(3) 0.095(5) Uani 1 1 d G U . . .
C49 C 0.8683(6) 0.6141(4) 0.8524(4) 0.081(5) Uani 1 1 d G U . . .
C50 C 0.8898(6) 0.6284(3) 0.8819(4) 0.081(5) Uani 1 1 d G U . . .
H50 H 0.886636 0.653026 0.889611 0.097 Uiso 1 1 calc R U . . .
N52 N 0.8351(7) 0.6697(5) 0.8335(5) 0.079(4) Uani 1 1 d . U . . .
N57 N 0.8138(7) 0.7263(6) 0.8168(5) 0.082(6) Uani 1 1 d . . . . .
H57 H 0.825920 0.732135 0.836346 0.099 Uiso 1 1 calc R U . . .
C4 C 0.7208(8) 0.8270(5) 0.8656(6) 0.068(6) Uani 1 1 d . . . . .
C5 C 0.7709(8) 0.8145(5) 0.8623(7) 0.072(6) Uani 1 1 d . . . . .
H5 H 0.797027 0.812704 0.878471 0.086 Uiso 1 1 calc R U . . .
C6 C 0.6984(9) 0.8390(7) 0.8936(7) 0.084(5) Uani 1 1 d . U . . .
C8 C 0.7062(8) 0.8584(6) 0.9497(7) 0.075(5) Uani 1 1 d . U . . .
C9 C 0.6513(8) 0.8586(6) 0.9512(7) 0.080(5) Uani 1 1 d . U . . .
H9 H 0.636258 0.863306 0.971304 0.095 Uiso 1 1 calc R U . . .
C10 C 0.6225(10) 0.8523(7) 0.9241(7) 0.094(5) Uani 1 1 d . U . . .
H10 H 0.587434 0.854752 0.924772 0.112 Uiso 1 1 calc R U . . .
C11 C 0.6441(9) 0.8421(7) 0.8954(7) 0.091(5) Uani 1 1 d . U . . .
H11 H 0.623547 0.837005 0.876611 0.109 Uiso 1 1 calc R U . . .
C13 C 0.7241(7) 0.8773(7) 1.0054(6) 0.074(7) Uani 1 1 d D . . . .
C14 C 0.7673(7) 0.8970(6) 1.0246(5) 0.077(7) Uani 1 1 d D . . . .
H14 H 0.799950 0.890791 1.015077 0.093 Uiso 1 1 calc R U . . .
C15 C 0.7597(8) 0.9371(6) 1.0247(7) 0.085(8) Uani 1 1 d . . . . .
H15A H 0.760770 0.946643 1.002466 0.128 Uiso 1 1 calc R U . . .
H15B H 0.727172 0.942704 1.033490 0.128 Uiso 1 1 calc R U . . .
H15C H 0.785895 0.948895 1.038319 0.128 Uiso 1 1 calc R U . . .
C28 C 0.8948(12) 0.7238(8) 1.1541(8) 0.117(6) Uani 1 1 d D U . . .
C29 C 0.9397(10) 0.7075(10) 1.1379(9) 0.126(6) Uani 1 1 d D U . . .
H29 H 0.947156 0.724615 1.119684 0.152 Uiso 1 1 calc R U . . .
C30 C 0.9871(11) 0.7059(9) 1.1597(8) 0.125(9) Uani 1 1 d D U . . .
H30A H 0.993863 0.730383 1.169109 0.187 Uiso 1 1 calc R U . . .
H30B H 0.982687 0.687943 1.177250 0.187 Uiso 1 1 calc R U . . .
H30C H 1.015123 0.698252 1.146783 0.187 Uiso 1 1 calc R U . . .
C36 C 0.9076(10) 0.5966(8) 1.0646(9) 0.096(9) Uani 1 1 d . . . . .
C38 C 0.9105(9) 0.5848(7) 1.0146(7) 0.075(6) Uani 1 1 d . . . . .
C39 C 0.8955(9) 0.5471(8) 1.0183(9) 0.093(8) Uani 1 1 d . . . . .
H39 H 0.890404 0.531250 1.000055 0.111 Uiso 1 1 calc R U . . .
C40 C 0.8889(13) 0.5353(11) 1.0485(11) 0.131(12) Uani 1 1 d . . . . .
H40 H 0.880065 0.510182 1.052145 0.158 Uiso 1 1 calc R U . . .
C41 C 0.8947(12) 0.5591(10) 1.0741(10) 0.118(11) Uani 1 1 d . . . . .
H41 H 0.890737 0.551860 1.095996 0.142 Uiso 1 1 calc R U . . .
C43 C 0.9122(8) 0.5861(6) 0.9535(7) 0.086(8) Uani 1 1 d D . . . .
C44 C 0.9435(9) 0.5970(6) 0.9272(5) 0.089(6) Uani 1 1 d D U . . .
H44 H 0.955081 0.622685 0.932398 0.106 Uiso 1 1 calc R U . . .
C45 C 0.9920(8) 0.5728(6) 0.9252(8) 0.095(7) Uani 1 1 d . U . . .
H45A H 1.009258 0.572038 0.946552 0.143 Uiso 1 1 calc R U . . .
H45B H 0.982920 0.547632 0.918346 0.143 Uiso 1 1 calc R U . . .
H45C H 1.013873 0.583767 0.909301 0.143 Uiso 1 1 calc R U . . .
C51 C 0.8378(9) 0.6314(6) 0.8298(7) 0.083(5) Uani 1 1 d . U . . .
C53 C 0.8103(10) 0.6880(7) 0.8111(7) 0.087(5) Uani 1 1 d . U . . .
C54 C 0.7858(11) 0.6738(8) 0.7831(7) 0.100(6) Uani 1 1 d . U . . .
H54 H 0.771405 0.688773 0.766283 0.119 Uiso 1 1 calc R U . . .
C55 C 0.7848(12) 0.6357(7) 0.7827(8) 0.105(6) Uani 1 1 d . U . . .
H55 H 0.768442 0.623279 0.764947 0.127 Uiso 1 1 calc R U . . .
C56 C 0.8074(11) 0.6147(7) 0.8080(7) 0.099(5) Uani 1 1 d . U . . .
H56 H 0.801122 0.588866 0.809615 0.119 Uiso 1 1 calc R U . . .
C58 C 0.8022(9) 0.7548(7) 0.7983(6) 0.074(6) Uani 1 1 d . . . . .
C59 C 0.8118(9) 0.7947(7) 0.8118(6) 0.085(7) Uani 1 1 d D . . . .
H59 H 0.841066 0.792649 0.827510 0.102 Uiso 1 1 calc R U . . .
C60 C 0.8269(9) 0.8197(7) 0.7864(6) 0.093(8) Uani 1 1 d D . . . .
H60A H 0.855056 0.808995 0.775334 0.139 Uiso 1 1 calc R U . . .
H60B H 0.799037 0.823542 0.770751 0.139 Uiso 1 1 calc R U . . .
H60C H 0.836851 0.843518 0.796122 0.139 Uiso 1 1 calc R U . . .
O73 O 1.0252(7) 0.7545(7) 0.8148(7) 0.148(8) Uani 1 1 d D U . . .
O88 O 1.1359(6) 0.6015(4) 1.0145(5) 0.095(5) Uani 1 1 d . U . . .
O103 O 1.0203(6) 0.8641(4) 1.1081(4) 0.085(5) Uani 1 1 d . . . . .
O118 O 0.8098(7) 0.9913(5) 0.9251(5) 0.110(5) Uani 1 1 d . U . . .
N61 N 0.8306(8) 0.9176(5) 0.8835(6) 0.094(5) Uani 1 1 d . U . . .
N62 N 0.8431(9) 0.9420(6) 0.8592(7) 0.108(5) Uani 1 1 d . U . . .
N63 N 0.8786(10) 0.9275(6) 0.8462(7) 0.110(5) Uani 1 1 d . U . . .
N67 N 0.9249(7) 0.8350(5) 0.8471(6) 0.084(5) Uani 1 1 d D U . . .
N72 N 0.9569(7) 0.7773(5) 0.8398(6) 0.102(6) Uani 1 1 d D U . . .
H72 H 0.933883 0.770459 0.853164 0.123 Uiso 1 1 calc R U . . .
N76 N 1.0013(4) 0.6868(3) 0.8413(5) 0.104(5) Uani 1 1 d DG U . . .
N77 N 1.0337(6) 0.6699(5) 0.8193(4) 0.118(6) Uani 1 1 d G U . . .
N78 N 1.0717(5) 0.6513(4) 0.8378(5) 0.118(6) Uani 1 1 d G U . . .
C79 C 1.0629(6) 0.6567(5) 0.8712(4) 0.109(5) Uani 1 1 d DG U . . .
C80 C 1.0194(7) 0.6786(5) 0.8734(4) 0.109(6) Uani 1 1 d G U . . .
H80 H 1.004864 0.686467 0.892951 0.130 Uiso 1 1 calc R U . . .
C81 C 1.0955(6) 0.6410(4) 0.8950(4) 0.101(5) Uani 1 1 d DG U . . .
N82 N 1.0755(4) 0.6412(4) 0.9256(4) 0.092(5) Uani 1 1 d G U . . .
C83 C 1.1035(6) 0.6284(4) 0.9524(4) 0.092(5) Uani 1 1 d G U . . .
C84 C 1.1515(6) 0.6154(5) 0.9486(4) 0.107(6) Uani 1 1 d G U . . .
H84 H 1.170681 0.606621 0.966958 0.128 Uiso 1 1 calc R U . . .
C85 C 1.1716(4) 0.6152(5) 0.9180(5) 0.109(6) Uani 1 1 d G U . . .
H85 H 1.204415 0.606329 0.915439 0.130 Uiso 1 1 calc R U . . .
C86 C 1.1436(6) 0.6280(5) 0.8912(4) 0.108(6) Uani 1 1 d G U . . .
H86 H 1.157279 0.627915 0.870322 0.129 Uiso 1 1 calc R U . . .
N87 N 1.0787(7) 0.6290(6) 0.9800(6) 0.095(7) Uani 1 1 d . . . . .
H87 H 1.049961 0.640605 0.978792 0.114 Uiso 1 1 calc R U . . .
N91 N 1.0685(7) 0.6421(5) 1.0594(5) 0.081(6) Uani 1 1 d . . . . .
N92 N 1.1013(7) 0.6324(6) 1.0828(7) 0.095(7) Uani 1 1 d . . . . .
N93 N 1.1079(9) 0.6610(7) 1.1017(6) 0.107(8) Uani 1 1 d . . . . .
N97 N 1.0438(7) 0.7500(5) 1.0932(6) 0.083(6) Uani 1 1 d . . . . .
N102 N 0.9978(6) 0.8023(5) 1.0986(4) 0.068(5) Uani 1 1 d . . . . .
H102 H 0.973215 0.789002 1.090044 0.082 Uiso 1 1 calc R U . . .
N106 N 0.9227(6) 0.8864(5) 1.0918(5) 0.071(5) Uani 1 1 d . . . . .
N107 N 0.9238(7) 0.9158(8) 1.1099(6) 0.103(8) Uani 1 1 d . . . . .
N108 N 0.9135(7) 0.9440(6) 1.0943(6) 0.079(6) Uani 1 1 d . . . . .
N112 N 0.8781(6) 0.9443(5) 1.0083(6) 0.077(6) Uani 1 1 d . . . . .
N117 N 0.8418(7) 0.9455(5) 0.9580(6) 0.083(6) Uani 1 1 d . . . . .
H117 H 0.845927 0.921374 0.959578 0.100 Uiso 1 1 calc R U . . .
C64 C 0.8895(10) 0.8931(6) 0.8559(8) 0.094(5) Uani 1 1 d D U . . .
C65 C 0.8599(9) 0.8878(5) 0.8811(7) 0.084(5) Uani 1 1 d . U . . .
H65 H 0.859863 0.866695 0.894875 0.101 Uiso 1 1 calc R U . . .
C66 C 0.9285(8) 0.8708(7) 0.8441(7) 0.089(5) Uani 1 1 d D U . . .
C68 C 0.9604(9) 0.8157(6) 0.8353(7) 0.086(5) Uani 1 1 d D U . . .
C69 C 1.0034(9) 0.8283(6) 0.8222(8) 0.098(6) Uani 1 1 d D U . . .
H69 H 1.029769 0.812401 0.816454 0.118 Uiso 1 1 calc R U . . .
C70 C 1.0046(11) 0.8697(7) 0.8178(8) 0.107(6) Uani 1 1 d D U . . .
H70 H 1.030262 0.881124 0.806183 0.128 Uiso 1 1 calc R U . . .
C71 C 0.9702(10) 0.8894(8) 0.8301(8) 0.100(6) Uani 1 1 d . U . . .
H71 H 0.972148 0.915612 0.830026 0.120 Uiso 1 1 calc R U . . .
C73 C 0.9842(9) 0.7471(7) 0.8264(8) 0.121(6) Uani 1 1 d D U . . .
C74 C 0.9607(7) 0.7078(6) 0.8319(8) 0.115(7) Uani 1 1 d D U . . .
H74 H 0.934566 0.708173 0.848508 0.138 Uiso 1 1 calc R U . . .
C75 C 0.9402(10) 0.6955(9) 0.7982(7) 0.114(9) Uani 1 1 d D U . . .
H75A H 0.911311 0.710665 0.791799 0.171 Uiso 1 1 calc R U . . .
H75B H 0.966049 0.698490 0.782327 0.171 Uiso 1 1 calc R U . . .
H75C H 0.930312 0.669413 0.799151 0.171 Uiso 1 1 calc R U . . .
C88 C 1.0915(8) 0.6145(6) 1.0097(8) 0.082(6) Uani 1 1 d . U . . .
C89 C 1.0517(7) 0.6139(5) 1.0333(7) 0.076(5) Uani 1 1 d . U . . .
H89 H 1.019501 0.621904 1.022557 0.092 Uiso 1 1 calc R U . . .
C90 C 1.0461(10) 0.5772(6) 1.0481(8) 0.104(8) Uani 1 1 d . U . . .
H90A H 1.019426 0.578041 1.063585 0.156 Uiso 1 1 calc R U . . .
H90B H 1.037852 0.559042 1.031073 0.156 Uiso 1 1 calc R U . . .
H90C H 1.077369 0.570182 1.059495 0.156 Uiso 1 1 calc R U . . .
C94 C 1.0847(9) 0.6916(7) 1.0851(7) 0.089(8) Uani 1 1 d . . . . .
C95 C 1.0573(8) 0.6780(6) 1.0593(7) 0.085(8) Uani 1 1 d . . . . .
H95 H 1.035316 0.691077 1.044774 0.102 Uiso 1 1 calc R U . . .
C96 C 1.0850(8) 0.7299(7) 1.0978(6) 0.077(7) Uani 1 1 d . . . . .
C98 C 1.0407(8) 0.7849(6) 1.1055(8) 0.089(8) Uani 1 1 d . . . . .
C99 C 1.0844(8) 0.8019(7) 1.1203(7) 0.095(7) Uani 1 1 d . U . . .
H99 H 1.083845 0.826841 1.127572 0.114 Uiso 1 1 calc R U . . .
C100 C 1.1291(9) 0.7798(8) 1.1236(8) 0.101(6) Uani 1 1 d . U . . .
H100 H 1.159515 0.789979 1.131961 0.121 Uiso 1 1 calc R U . . .
C101 C 1.1257(8) 0.7452(8) 1.1146(8) 0.099(7) Uani 1 1 d . U . . .
H101 H 1.153053 0.729396 1.119980 0.118 Uiso 1 1 calc R U . . .
C103 C 0.9890(9) 0.8393(7) 1.1039(6) 0.079(7) Uani 1 1 d . . . . .
C104 C 0.9325(9) 0.8483(6) 1.1057(5) 0.071(6) Uani 1 1 d . . . . .
H104 H 0.912613 0.829566 1.092951 0.085 Uiso 1 1 calc R U . . .
C105 C 0.9214(10) 0.8451(8) 1.1410(7) 0.100(9) Uani 1 1 d . . . . .
H10A H 0.928576 0.819843 1.148553 0.150 Uiso 1 1 calc R U . . .
H10B H 0.942220 0.862621 1.153686 0.150 Uiso 1 1 calc R U . . .
H10C H 0.886282 0.850762 1.143955 0.150 Uiso 1 1 calc R U . . .
C109 C 0.9076(8) 0.9331(5) 1.0613(7) 0.075(7) Uani 1 1 d . . . . .
C110 C 0.9131(8) 0.8956(6) 1.0611(7) 0.076(7) Uani 1 1 d . . . . .
H110 H 0.910645 0.879496 1.042870 0.091 Uiso 1 1 calc R U . . .
C111 C 0.8955(9) 0.9574(6) 1.0367(8) 0.086(8) Uani 1 1 d D . . . .
C113 C 0.8625(8) 0.9665(6) 0.9844(8) 0.086(6) Uani 1 1 d . U . . .
C114 C 0.8626(8) 1.0047(6) 0.9877(8) 0.090(6) Uani 1 1 d . U . . .
H114 H 0.850147 1.019611 0.970220 0.108 Uiso 1 1 calc R U . . .
C115 C 0.8787(10) 1.0198(6) 1.0134(8) 0.100(6) Uani 1 1 d . U . . .
H115 H 0.878842 1.046038 1.014892 0.120 Uiso 1 1 calc R U . . .
C116 C 0.8963(10) 0.9991(5) 1.0394(9) 0.100(7) Uani 1 1 d D U . . .
H116 H 0.908792 1.010821 1.058731 0.120 Uiso 1 1 calc R U . . .
C118 C 0.8156(10) 0.9577(7) 0.9298(8) 0.100(6) Uani 1 1 d . U . . .
C119 C 0.7950(8) 0.9283(8) 0.9090(8) 0.098(6) Uani 1 1 d D U . . .
H119 H 0.788388 0.906113 0.922736 0.118 Uiso 1 1 calc R U . . .
C120 C 0.7481(9) 0.9404(8) 0.8928(8) 0.107(7) Uani 1 1 d D U . . .
H12A H 0.734673 0.920350 0.878928 0.161 Uiso 1 1 calc R U . . .
H12B H 0.724045 0.946587 0.909198 0.161 Uiso 1 1 calc R U . . .
H12C H 0.754179 0.962206 0.879391 0.161 Uiso 1 1 calc R U . . .
O133 O 0.6869(8) 0.2346(4) 0.9377(5) 0.107(6) Uani 1 1 d . U . . .
O148 O 0.4465(6) 0.4687(5) 0.8303(5) 0.105(6) Uani 1 1 d . U . . .
O163 O 0.3695(6) 0.6332(4) 1.0231(5) 0.102(5) Uani 1 1 d . U . . .
O178 O 0.4930(6) 0.3635(5) 1.1165(5) 0.098(6) Uani 1 1 d . . . . .
N121 N 0.5848(7) 0.3406(6) 1.1017(6) 0.083(5) Uani 1 1 d . U . . .
N122 N 0.5869(7) 0.3105(6) 1.1196(6) 0.090(5) Uani 1 1 d . U . . .
N123 N 0.5927(7) 0.2814(6) 1.1019(6) 0.087(5) Uani 1 1 d . U . . .
C126 C 0.6057(5) 0.2675(4) 1.0472(3) 0.079(7) Uani 1 1 d G . . . .
N127 N 0.6230(5) 0.2829(3) 1.0189(4) 0.069(5) Uani 1 1 d G . . . .
C128 C 0.6358(5) 0.2601(4) 0.9933(3) 0.082(8) Uani 1 1 d G . . . .
C129 C 0.6313(6) 0.2219(3) 0.9961(3) 0.071(6) Uani 1 1 d G . . . .
H129 H 0.640055 0.206379 0.978595 0.086 Uiso 1 1 calc R U . . .
C130 C 0.6140(6) 0.2065(3) 1.0244(4) 0.103(10) Uani 1 1 d G . . . .
H130 H 0.610864 0.180425 1.026300 0.124 Uiso 1 1 calc R U . . .
C131 C 0.6012(6) 0.2293(4) 1.0500(3) 0.075(6) Uani 1 1 d G . . . .
H131 H 0.589309 0.218760 1.069344 0.089 Uiso 1 1 calc R U . . .
N132 N 0.6531(7) 0.2810(5) 0.9682(5) 0.078(6) Uani 1 1 d . . . . .
H132 H 0.646895 0.304906 0.969324 0.093 Uiso 1 1 calc R U . . .
N136 N 0.6583(7) 0.3092(5) 0.8962(5) 0.073(5) Uani 1 1 d . . . . .
N137 N 0.6491(8) 0.2881(7) 0.8719(7) 0.106(8) Uani 1 1 d . . . . .
N138 N 0.6138(8) 0.2999(5) 0.8526(6) 0.095(7) Uani 1 1 d . . . . .
N142 N 0.5560(6) 0.3898(4) 0.8588(4) 0.066(5) Uani 1 1 d . . . . .
N147 N 0.5251(6) 0.4481(5) 0.8511(5) 0.073(5) Uani 1 1 d . . . . .
H147 H 0.552475 0.455346 0.861742 0.088 Uiso 1 1 calc R U . . .
N151 N 0.4742(7) 0.5411(6) 0.8514(6) 0.089(6) Uani 1 1 d . . . . .
N152 N 0.4402(9) 0.5548(7) 0.8295(6) 0.104(7) Uani 1 1 d . . . . .
N153 N 0.4106(9) 0.5741(6) 0.8480(7) 0.106(8) Uani 1 1 d . . . . .
N157 N 0.4133(7) 0.5868(5) 0.9343(6) 0.078(6) Uani 1 1 d . . . . .
N162 N 0.4150(6) 0.5992(5) 0.9875(7) 0.091(5) Uani 1 1 d . U . . .
H162 H 0.443243 0.587085 0.986225 0.109 Uiso 1 1 calc R U . . .
N166 N 0.4408(8) 0.5836(5) 1.0675(6) 0.088(6) Uani 1 1 d . . . . .
N167 N 0.4085(9) 0.5934(8) 1.0908(7) 0.114(8) Uani 1 1 d . . . . .
N168 N 0.4012(9) 0.5618(6) 1.1069(6) 0.097(7) Uani 1 1 d . . . . .
C171 C 0.4261(5) 0.4998(3) 1.1074(4) 0.081(7) Uani 1 1 d G . . . .
N172 N 0.4683(4) 0.4786(4) 1.1028(4) 0.084(6) Uani 1 1 d G . . . .
C173 C 0.4700(4) 0.4419(3) 1.1130(4) 0.089(6) Uani 1 1 d G U . . .
C174 C 0.4294(5) 0.4265(3) 1.1279(5) 0.099(6) Uani 1 1 d G U . . .
H174 H 0.430493 0.401428 1.134903 0.119 Uiso 1 1 calc R U . . .
C175 C 0.3871(4) 0.4477(5) 1.1325(5) 0.108(6) Uani 1 1 d G U . . .
H175 H 0.359412 0.437147 1.142704 0.130 Uiso 1 1 calc R U . . .
C176 C 0.3855(4) 0.4844(4) 1.1223(5) 0.103(7) Uani 1 1 d G U . . .
H176 H 0.356650 0.498871 1.125476 0.123 Uiso 1 1 calc R U . . .
N177 N 0.5153(6) 0.4244(5) 1.1102(5) 0.070(5) Uani 1 1 d . . . . .
H177 H 0.540981 0.438613 1.106508 0.084 Uiso 1 1 calc R U . . .
C124 C 0.5963(7) 0.2931(6) 1.0715(6) 0.062(5) Uani 1 1 d . . . . .
C125 C 0.5936(7) 0.3315(7) 1.0704(7) 0.074(7) Uani 1 1 d . . . . .
H125 H 0.597053 0.347491 1.052254 0.089 Uiso 1 1 calc R U . . .
C133 C 0.6808(9) 0.2690(6) 0.9395(7) 0.087(6) Uani 1 1 d . U . . .
C134 C 0.6973(8) 0.2993(5) 0.9206(6) 0.073(5) Uani 1 1 d . U . . .
H134 H 0.704469 0.321053 0.935102 0.088 Uiso 1 1 calc R U . . .
C135 C 0.7441(8) 0.2876(6) 0.9048(7) 0.082(7) Uani 1 1 d . U . . .
H13A H 0.756258 0.308058 0.891589 0.123 Uiso 1 1 calc R U . . .
H13B H 0.769448 0.281151 0.921598 0.123 Uiso 1 1 calc R U . . .
H13C H 0.737174 0.266095 0.890871 0.123 Uiso 1 1 calc R U . . .
C139 C 0.6013(10) 0.3322(7) 0.8662(7) 0.099(9) Uani 1 1 d D . . . .
C140 C 0.6304(7) 0.3390(5) 0.8951(6) 0.065(6) Uani 1 1 d . . . . .
H140 H 0.629871 0.359446 0.909554 0.078 Uiso 1 1 calc R U . . .
C141 C 0.5556(8) 0.3535(7) 0.8542(6) 0.079(7) Uani 1 1 d D . . . .
C143 C 0.5180(6) 0.4107(5) 0.8468(6) 0.064(6) Uani 1 1 d . . . . .
C144 C 0.4771(9) 0.3952(7) 0.8301(5) 0.078(7) Uani 1 1 d . . . . .
H144 H 0.449861 0.410150 0.822743 0.094 Uiso 1 1 calc R U . . .
C145 C 0.4774(8) 0.3572(7) 0.8244(7) 0.081(7) Uani 1 1 d . . . . .
H145 H 0.450851 0.346279 0.811872 0.098 Uiso 1 1 calc R U . . .
C146 C 0.5160(9) 0.3347(7) 0.8369(7) 0.086(7) Uani 1 1 d . . . . .
H146 H 0.515920 0.308610 0.834021 0.103 Uiso 1 1 calc R U . . .
C148 C 0.4917(9) 0.4756(7) 0.8398(8) 0.100(7) Uani 1 1 d . U . . .
C149 C 0.5128(9) 0.5149(7) 0.8404(8) 0.094(8) Uani 1 1 d . . . . .
H149 H 0.541654 0.515619 0.856441 0.113 Uiso 1 1 calc R U . . .
C150 C 0.5317(12) 0.5255(10) 0.8065(7) 0.124(11) Uani 1 1 d . . . . .
H15D H 0.556996 0.507687 0.800128 0.185 Uiso 1 1 calc R U . . .
H15E H 0.503850 0.525249 0.790429 0.185 Uiso 1 1 calc R U . . .
H15F H 0.546320 0.550382 0.807531 0.185 Uiso 1 1 calc R U . . .
C154 C 0.4216(8) 0.5697(6) 0.8799(6) 0.065(6) Uani 1 1 d . . . . .
C155 C 0.4630(8) 0.5491(6) 0.8827(7) 0.074(7) Uani 1 1 d . . . . .
H155 H 0.480537 0.541768 0.902150 0.088 Uiso 1 1 calc R U . . .
C156 C 0.3907(9) 0.5859(5) 0.9037(7) 0.080(7) Uani 1 1 d . . . . .
C158 C 0.3868(7) 0.5994(6) 0.9582(7) 0.070(6) Uani 1 1 d . . . . .
C159 C 0.3398(8) 0.6139(8) 0.9547(7) 0.090(8) Uani 1 1 d . . . . .
H159 H 0.321425 0.621821 0.972661 0.108 Uiso 1 1 calc R U . . .
C160 C 0.3216(7) 0.6159(6) 0.9231(8) 0.080(8) Uani 1 1 d . . . . .
H160 H 0.290518 0.627789 0.918913 0.095 Uiso 1 1 calc R U . . .
C161 C 0.3445(8) 0.6025(7) 0.8987(9) 0.100(10) Uani 1 1 d . . . . .
H161 H 0.329764 0.603954 0.877378 0.120 Uiso 1 1 calc R U . . .
C163 C 0.4083(7) 0.6140(6) 1.0180(8) 0.087(5) Uani 1 1 d D U . . .
C164 C 0.4494(8) 0.6107(7) 1.0453(7) 0.104(6) Uani 1 1 d D U . . .
H164 H 0.479278 0.601904 1.033848 0.125 Uiso 1 1 calc R U . . .
C165 C 0.4653(9) 0.6499(6) 1.0593(8) 0.103(7) Uani 1 1 d D U . . .
H16A H 0.470392 0.667025 1.041318 0.155 Uiso 1 1 calc R U . . .
H16B H 0.439038 0.659452 1.072867 0.155 Uiso 1 1 calc R U . . .
H16C H 0.496259 0.647442 1.072508 0.155 Uiso 1 1 calc R U . . .
C169 C 0.4279(7) 0.5351(8) 1.0943(7) 0.085(8) Uani 1 1 d . . . . .
C170 C 0.4515(8) 0.5485(6) 1.0672(7) 0.079(7) Uani 1 1 d . . . . .
H170 H 0.470800 0.535328 1.052239 0.094 Uiso 1 1 calc R U . . .
C178 C 0.5237(9) 0.3895(8) 1.1125(6) 0.082(7) Uani 1 1 d . . . . .
C179 C 0.5818(9) 0.3788(7) 1.1129(8) 0.095(9) Uani 1 1 d . . . . .
H179 H 0.601315 0.396041 1.099295 0.114 Uiso 1 1 calc R U . . .
C180 C 0.5973(11) 0.3817(8) 1.1497(7) 0.110(10) Uani 1 1 d . . . . .
H18A H 0.595100 0.407557 1.156702 0.164 Uiso 1 1 calc R U . . .
H18B H 0.575056 0.366440 1.162350 0.164 Uiso 1 1 calc R U . . .
H18C H 0.631610 0.372949 1.153146 0.164 Uiso 1 1 calc R U . . .
O193 O 0.6386(11) 0.5171(8) 1.1877(7) 0.167(7) Uani 1 1 d D U . . .
O208 O 0.6115(6) 0.6644(4) 0.9533(5) 0.091(5) Uani 1 1 d . . . . .
O223 O 0.6652(8) 0.4692(4) 0.7763(5) 0.105(6) Uani 1 1 d . . . . .
O238 O 0.8178(5) 0.3496(5) 1.0239(5) 0.090(5) Uani 1 1 d D U . . .
N181 N 0.7437(7) 0.3479(6) 1.0680(5) 0.071(5) Uani 1 1 d . . . . .
N182 N 0.7745(7) 0.3331(7) 1.0903(6) 0.089(6) Uani 1 1 d . . . . .
N183 N 0.7735(7) 0.3510(7) 1.1164(6) 0.089(6) Uani 1 1 d . . . . .
N187 N 0.6952(8) 0.4318(8) 1.1316(6) 0.101(5) Uani 1 1 d . U . . .
N192 N 0.6464(9) 0.4804(7) 1.1428(7) 0.115(6) Uani 1 1 d . U . . .
H192 H 0.635075 0.477566 1.122599 0.137 Uiso 1 1 calc R U . . .
N196 N 0.5810(8) 0.5561(5) 1.1299(6) 0.132(7) Uani 1 1 d G U . . .
N197 N 0.5934(8) 0.5871(7) 1.1498(4) 0.149(7) Uani 1 1 d G U . . .
N198 N 0.6031(8) 0.6176(5) 1.1291(7) 0.151(7) Uani 1 1 d G U . . .
C199 C 0.5966(9) 0.6053(7) 1.0964(5) 0.135(7) Uani 1 1 d DG U . . .
C200 C 0.5829(8) 0.5674(7) 1.0969(5) 0.119(7) Uani 1 1 d G U . . .
H200 H 0.576259 0.552191 1.078370 0.143 Uiso 1 1 calc R U . . .
N202 N 0.5845(6) 0.6194(6) 1.0463(5) 0.073(5) Uani 1 1 d . . . . .
N207 N 0.5710(7) 0.6288(5) 0.9907(5) 0.079(6) Uani 1 1 d D . . . .
H207 H 0.551328 0.609391 0.991270 0.095 Uiso 1 1 calc R U . . .
N211 N 0.5629(6) 0.6281(4) 0.9019(5) 0.060(4) Uani 1 1 d . . . . .
N212 N 0.5658(10) 0.6574(5) 0.8839(7) 0.105(8) Uani 1 1 d . . . . .
N213 N 0.5875(9) 0.6484(5) 0.8568(6) 0.093(7) Uani 1 1 d . . . . .
N217 N 0.6322(6) 0.5548(5) 0.8396(5) 0.074(5) Uani 1 1 d . . . . .
N222 N 0.6555(6) 0.4988(5) 0.8245(5) 0.064(4) Uani 1 1 d . . . . .
H222 H 0.655188 0.494732 0.845601 0.076 Uiso 1 1 calc R U . . .
N226 N 0.7035(6) 0.4225(5) 0.8410(5) 0.076(5) Uani 1 1 d . . . . .
N227 N 0.7472(7) 0.4220(6) 0.8250(6) 0.084(5) Uani 1 1 d . U . . .
N228 N 0.7792(7) 0.4099(6) 0.8471(6) 0.088(5) Uani 1 1 d . U . . .
N232 N 0.7605(6) 0.3809(4) 0.9315(4) 0.056(4) Uani 1 1 d . . . . .
N237 N 0.7576(6) 0.3593(4) 0.9839(4) 0.058(4) Uani 1 1 d . . . . .
H237 H 0.725195 0.359856 0.979991 0.069 Uiso 1 1 calc R U . . .
C184 C 0.7426(7) 0.3817(8) 1.1138(7) 0.091(8) Uani 1 1 d D . . . .
C185 C 0.7227(9) 0.3773(8) 1.0808(6) 0.084(7) Uani 1 1 d . . . . .
H185 H 0.698687 0.392897 1.070207 0.101 Uiso 1 1 calc R U . . .
C186 C 0.7337(10) 0.4065(9) 1.1374(7) 0.103(6) Uani 1 1 d D U . . .
C188 C 0.6856(10) 0.4562(10) 1.1525(8) 0.109(6) Uani 1 1 d . U . . .
C189 C 0.7123(10) 0.4631(10) 1.1828(7) 0.114(6) Uani 1 1 d . U . . .
H189 H 0.708234 0.483908 1.196509 0.137 Uiso 1 1 calc R U . . .
C190 C 0.7478(11) 0.4313(10) 1.1889(7) 0.117(6) Uani 1 1 d . U . . .
H190 H 0.764638 0.430331 1.209658 0.140 Uiso 1 1 calc R U . . .
C191 C 0.7573(11) 0.4056(10) 1.1686(6) 0.113(6) Uani 1 1 d . U . . .
H191 H 0.779790 0.386240 1.174520 0.136 Uiso 1 1 calc DR U . . .
C193 C 0.6234(13) 0.5072(11) 1.1598(8) 0.140(6) Uani 1 1 d D U . . .
C194 C 0.5725(12) 0.5206(11) 1.1447(9) 0.135(7) Uani 1 1 d D U . . .
H194 H 0.564936 0.503368 1.126142 0.162 Uiso 1 1 calc R U . . .
C195 C 0.5279(13) 0.5176(10) 1.1661(9) 0.134(8) Uani 1 1 d . U . . .
H19A H 0.525920 0.492434 1.174786 0.202 Uiso 1 1 calc R U . . .
H19B H 0.531680 0.535270 1.184116 0.202 Uiso 1 1 calc R U . . .
H19C H 0.497482 0.523262 1.153189 0.202 Uiso 1 1 calc R U . . .
C201 C 0.6001(12) 0.6314(8) 1.0743(8) 0.111(8) Uani 1 1 d D U . . .
C203 C 0.5883(8) 0.6407(6) 1.0216(7) 0.085(8) Uani 1 1 d D . . . .
C204 C 0.6055(10) 0.6809(6) 1.0229(8) 0.103(7) Uani 1 1 d D U . . .
H204 H 0.608656 0.696929 1.004793 0.124 Uiso 1 1 calc R U . . .
C205 C 0.6156(11) 0.6898(8) 1.0552(8) 0.112(7) Uani 1 1 d . U . . .
H205 H 0.622751 0.714966 1.060043 0.134 Uiso 1 1 calc R U . . .
C206 C 0.6162(12) 0.6672(8) 1.0789(9) 0.118(7) Uani 1 1 d . U . . .
H206 H 0.627812 0.675063 1.099890 0.141 Uiso 1 1 calc R U . . .
C208 C 0.5782(8) 0.6410(5) 0.9601(7) 0.068(6) Uani 1 1 d . . . . .
C209 C 0.5447(9) 0.6289(5) 0.9330(7) 0.081(8) Uani 1 1 d . . . . .
H209 H 0.534906 0.602936 0.938095 0.098 Uiso 1 1 calc R U . . .
C210 C 0.4933(8) 0.6533(6) 0.9325(7) 0.079(7) Uani 1 1 d . . . . .
H21A H 0.480330 0.653926 0.954401 0.119 Uiso 1 1 calc R U . . .
H21B H 0.500204 0.678539 0.925317 0.119 Uiso 1 1 calc R U . . .
H21C H 0.468596 0.641859 0.917475 0.119 Uiso 1 1 calc R U . . .
C214 C 0.6011(8) 0.6099(6) 0.8590(5) 0.064(5) Uani 1 1 d . . . . .
C215 C 0.5885(7) 0.5987(6) 0.8886(7) 0.078(7) Uani 1 1 d . . . . .
H215 H 0.595627 0.575469 0.898430 0.093 Uiso 1 1 calc R U . . .
C216 C 0.6285(8) 0.5937(8) 0.8350(7) 0.089(8) Uani 1 1 d . . . . .
C218 C 0.6513(8) 0.5347(7) 0.8155(6) 0.075(6) Uani 1 1 d . . . . .
C219 C 0.6639(10) 0.5497(8) 0.7901(8) 0.106(7) Uani 1 1 d . U . . .
H219 H 0.676439 0.534405 0.773527 0.127 Uiso 1 1 calc R U . . .
C220 C 0.6607(11) 0.5898(8) 0.7839(8) 0.109(6) Uani 1 1 d . U . . .
H220 H 0.672293 0.599934 0.764325 0.130 Uiso 1 1 calc R U . . .
C221 C 0.6405(10) 0.6125(9) 0.8072(8) 0.100(7) Uani 1 1 d . U . . .
H221 H 0.635413 0.638383 0.804348 0.121 Uiso 1 1 calc R U . . .
C223 C 0.6601(9) 0.4685(8) 0.8060(7) 0.083(7) Uani 1 1 d . . . . .
C224 C 0.6586(10) 0.4299(6) 0.8210(6) 0.079(7) Uani 1 1 d D . . . .
H224 H 0.631014 0.430642 0.836537 0.095 Uiso 1 1 calc R U . . .
C225 C 0.6464(9) 0.3990(7) 0.7988(7) 0.099(9) Uani 1 1 d D . . . .
H22A H 0.616102 0.404929 0.785857 0.148 Uiso 1 1 calc R U . . .
H22B H 0.673923 0.394990 0.784369 0.148 Uiso 1 1 calc R U . . .
H22C H 0.640966 0.376498 0.811518 0.148 Uiso 1 1 calc R U . . .
C229 C 0.7593(8) 0.4028(6) 0.8763(5) 0.061(5) Uani 1 1 d . . . . .
C230 C 0.7075(7) 0.4117(5) 0.8720(5) 0.057(5) Uani 1 1 d . . . . .
H230 H 0.682164 0.410327 0.887386 0.068 Uiso 1 1 calc R U . . .
C231 C 0.7853(8) 0.3904(6) 0.9049(6) 0.065(5) Uani 1 1 d . . . . .
C233 C 0.7875(7) 0.3695(5) 0.9576(5) 0.054(5) Uani 1 1 d . . . . .
C234 C 0.8391(7) 0.3659(7) 0.9596(6) 0.076(7) Uani 1 1 d . . . . .
H234 H 0.856043 0.358292 0.979179 0.091 Uiso 1 1 calc R U . . .
C235 C 0.8656(9) 0.3744(6) 0.9308(7) 0.083(8) Uani 1 1 d . . . . .
H235 H 0.900633 0.371235 0.931123 0.100 Uiso 1 1 calc R U . . .
C236 C 0.8408(9) 0.3871(6) 0.9021(6) 0.076(7) Uani 1 1 d . . . . .
H236 H 0.857417 0.393064 0.882912 0.092 Uiso 1 1 calc R U . . .
C238 C 0.7729(6) 0.3492(6) 1.0136(6) 0.074(5) Uani 1 1 d D U . . .
C239 C 0.7368(6) 0.3343(6) 1.0362(6) 0.066(5) Uani 1 1 d . U . . .
H239 H 0.702769 0.341603 1.027940 0.079 Uiso 1 1 calc R U . . .
C240 C 0.7400(9) 0.2916(7) 1.0355(8) 0.099(8) Uani 1 1 d . U . . .
H24A H 0.735164 0.282842 1.013108 0.149 Uiso 1 1 calc R U . . .
H24B H 0.772810 0.283741 1.044205 0.149 Uiso 1 1 calc R U . . .
H24C H 0.714163 0.281167 1.048907 0.149 Uiso 1 1 calc R U . . .
O253 O 0.4789(8) 0.5958(7) 0.6777(7) 0.139(9) Uani 1 1 d . . . . .
O268 O 0.3633(7) 0.4417(6) 0.4810(6) 0.118(6) Uani 1 1 d . U . . .
O283 O 0.4761(6) 0.7082(5) 0.3842(5) 0.108(6) Uani 1 1 d . . . . .
O298 O 0.6932(9) 0.8350(5) 0.5672(5) 0.123(7) Uani 1 1 d . . . . .
N241 N 0.6676(7) 0.7609(6) 0.6074(5) 0.083(6) Uani 1 1 d . . . . .
N242 N 0.6611(9) 0.7837(7) 0.6291(7) 0.106(8) Uani 1 1 d . . . . .
N243 N 0.6253(10) 0.7706(7) 0.6490(7) 0.106(8) Uani 1 1 d . . . . .
N247 N 0.5762(7) 0.6772(5) 0.6457(5) 0.074(5) Uani 1 1 d . . . . .
N252 N 0.5470(8) 0.6184(5) 0.6529(6) 0.086(6) Uani 1 1 d . . . . .
H252 H 0.572991 0.611084 0.642227 0.103 Uiso 1 1 calc R U . . .
N256 N 0.5022(6) 0.5286(5) 0.6517(5) 0.120(6) Uani 1 1 d G U . . .
N257 N 0.4719(8) 0.5115(6) 0.6748(4) 0.135(6) Uani 1 1 d G U . . .
N258 N 0.4343(7) 0.4910(6) 0.6576(6) 0.139(7) Uani 1 1 d G U . . .
C259 C 0.4413(8) 0.4954(7) 0.6238(5) 0.131(7) Uani 1 1 d G U . . .
C260 C 0.4833(8) 0.5187(6) 0.6202(5) 0.117(7) Uani 1 1 d G U . . .
H260 H 0.496412 0.526273 0.600146 0.140 Uiso 1 1 calc R U . . .
C261 C 0.4086(6) 0.4826(5) 0.6000(4) 0.105(6) Uani 1 1 d G U . . .
N262 N 0.4249(4) 0.4841(4) 0.5684(5) 0.098(5) Uani 1 1 d G U . . .
C263 C 0.3949(6) 0.4707(5) 0.5428(4) 0.097(6) Uani 1 1 d G U . . .
C264 C 0.3485(6) 0.4558(5) 0.5487(5) 0.107(6) Uani 1 1 d G U . . .
H264 H 0.327968 0.446613 0.531193 0.129 Uiso 1 1 calc R U . . .
C265 C 0.3322(5) 0.4543(5) 0.5803(5) 0.117(6) Uani 1 1 d G U . . .
H265 H 0.300471 0.444064 0.584363 0.141 Uiso 1 1 calc R U . . .
C266 C 0.3622(6) 0.4677(5) 0.6059(4) 0.110(6) Uani 1 1 d G U . . .
H266 H 0.351043 0.466624 0.627511 0.133 Uiso 1 1 calc R U . . .
N267 N 0.4165(7) 0.4726(5) 0.5158(6) 0.093(5) Uani 1 1 d . U . . .
H267 H 0.444319 0.485429 0.516487 0.111 Uiso 1 1 calc R U . . .
N271 N 0.4322(8) 0.4869(6) 0.4343(7) 0.106(5) Uani 1 1 d . U . . .
N272 N 0.3952(9) 0.4792(7) 0.4085(7) 0.113(5) Uani 1 1 d . U . . .
N273 N 0.3878(8) 0.5104(6) 0.3940(7) 0.106(5) Uani 1 1 d . U . . .
N277 N 0.4570(7) 0.5953(6) 0.3996(5) 0.080(5) Uani 1 1 d . . . . .
N282 N 0.4997(8) 0.6479(6) 0.3917(5) 0.091(6) Uani 1 1 d . . . . .
H282 H 0.525180 0.633305 0.396501 0.109 Uiso 1 1 calc R U . . .
N286 N 0.5723(7) 0.7303(5) 0.3994(5) 0.077(5) Uani 1 1 d . . . . .
N287 N 0.5706(8) 0.7594(5) 0.3790(5) 0.085(6) Uani 1 1 d . . . . .
N288 N 0.5811(7) 0.7907(7) 0.3974(6) 0.092(7) Uani 1 1 d . . . . .
C291 C 0.6021(5) 0.8030(4) 0.4548(3) 0.087(8) Uani 1 1 d G . . . .
N292 N 0.6209(5) 0.7874(3) 0.4836(3) 0.070(5) Uani 1 1 d G . . . .
C293 C 0.6362(5) 0.8100(4) 0.5094(3) 0.073(6) Uani 1 1 d G . . . .
C294 C 0.6328(6) 0.8483(4) 0.5064(4) 0.098(9) Uani 1 1 d G . . . .
H294 H 0.643232 0.863737 0.524059 0.118 Uiso 1 1 calc R U . . .
C295 C 0.6140(6) 0.8639(3) 0.4776(4) 0.087(8) Uani 1 1 d G . . . .
H295 H 0.611592 0.890021 0.475552 0.104 Uiso 1 1 calc R U . . .
C296 C 0.5986(5) 0.8412(4) 0.4518(3) 0.086(8) Uani 1 1 d G . . . .
H296 H 0.585801 0.851914 0.432098 0.103 Uiso 1 1 calc R U . . .
N297 N 0.6595(8) 0.7887(5) 0.5342(4) 0.079(5) Uani 1 1 d . . . . .
H297 H 0.657199 0.764552 0.532052 0.095 Uiso 1 1 calc R U . . .
C244 C 0.6153(10) 0.7368(8) 0.6374(7) 0.095(8) Uani 1 1 d . . . . .
C245 C 0.6445(10) 0.7315(7) 0.6093(6) 0.087(8) Uani 1 1 d . . . . .
H245 H 0.645845 0.710379 0.595574 0.104 Uiso 1 1 calc R U . . .
C246 C 0.5741(9) 0.7133(8) 0.6498(6) 0.083(7) Uani 1 1 d . . . . .
C248 C 0.5404(9) 0.6570(9) 0.6576(7) 0.090(8) Uani 1 1 d . . . . .
C249 C 0.5049(11) 0.6712(10) 0.6738(7) 0.105(9) Uani 1 1 d . . . . .
H249 H 0.480055 0.656016 0.682780 0.126 Uiso 1 1 calc R U . . .
C250 C 0.5043(11) 0.7101(8) 0.6779(9) 0.109(10) Uani 1 1 d . . . . .
H250 H 0.477259 0.720830 0.688709 0.131 Uiso 1 1 calc R U . . .
C251 C 0.5391(12) 0.7324(9) 0.6675(8) 0.106(9) Uani 1 1 d . . . . .
H251 H 0.540150 0.758273 0.671500 0.127 Uiso 1 1 calc R U . . .
C253 C 0.5179(10) 0.5936(9) 0.6631(8) 0.104(9) Uani 1 1 d . . . . .
C254 C 0.5404(12) 0.5543(6) 0.6595(7) 0.098(9) Uani 1 1 d . . . . .
H254 H 0.566010 0.554137 0.642560 0.118 Uiso 1 1 calc R U . . .
C255 C 0.5643(12) 0.5413(9) 0.6939(7) 0.112(10) Uani 1 1 d . . . . .
H25A H 0.591249 0.558253 0.700624 0.168 Uiso 1 1 calc R U . . .
H25B H 0.538686 0.541618 0.710181 0.168 Uiso 1 1 calc R U . . .
H25C H 0.577537 0.516189 0.691976 0.168 Uiso 1 1 calc R U . . .
C268 C 0.4035(10) 0.4580(7) 0.4856(9) 0.100(5) Uani 1 1 d . U . . .
C269 C 0.4404(11) 0.4594(8) 0.4586(8) 0.103(6) Uani 1 1 d . U . . .
H269 H 0.471974 0.467482 0.470052 0.123 Uiso 1 1 calc R U . . .
C270 C 0.4547(10) 0.4202(7) 0.4434(8) 0.106(7) Uani 1 1 d . U . . .
H27A H 0.459955 0.402028 0.460876 0.159 Uiso 1 1 calc R U . . .
H27B H 0.427576 0.411740 0.428533 0.159 Uiso 1 1 calc R U . . .
H27C H 0.485213 0.422696 0.431366 0.159 Uiso 1 1 calc R U . . .
C274 C 0.4145(9) 0.5379(7) 0.4069(7) 0.093(5) Uani 1 1 d . U . . .
C275 C 0.4425(9) 0.5234(7) 0.4325(7) 0.095(5) Uani 1 1 d . U . . .
H275 H 0.464977 0.536737 0.446560 0.114 Uiso 1 1 calc R U . . .
C276 C 0.4140(9) 0.5736(7) 0.3924(7) 0.094(7) Uani 1 1 d . U . . .
C278 C 0.4535(10) 0.6296(7) 0.3885(8) 0.099(7) Uani 1 1 d . U . . .
C279 C 0.4131(10) 0.6458(7) 0.3719(7) 0.102(6) Uani 1 1 d . U . . .
H279 H 0.414624 0.670147 0.363276 0.122 Uiso 1 1 calc R U . . .
C280 C 0.3697(10) 0.6238(8) 0.3685(8) 0.109(6) Uani 1 1 d . U . . .
H280 H 0.340961 0.633275 0.357183 0.131 Uiso 1 1 calc R U . . .
C281 C 0.3688(10) 0.5866(8) 0.3825(8) 0.103(6) Uani 1 1 d . U . . .
H281 H 0.339040 0.572677 0.384322 0.124 Uiso 1 1 calc R U . . .
C283 C 0.5117(12) 0.6843(8) 0.3887(6) 0.094(8) Uani 1 1 d . . . . .
C284 C 0.5659(8) 0.6953(8) 0.3877(6) 0.087(8) Uani 1 1 d . . . . .
H284 H 0.587279 0.677489 0.400568 0.104 Uiso 1 1 calc R U . . .
C285 C 0.5783(9) 0.6940(9) 0.3512(6) 0.095(8) Uani 1 1 d . . . . .
H28A H 0.573579 0.668758 0.342981 0.143 Uiso 1 1 calc R U . . .
H28B H 0.556127 0.710909 0.338878 0.143 Uiso 1 1 calc R U . . .
H28C H 0.612887 0.701586 0.348742 0.143 Uiso 1 1 calc R U . . .
C289 C 0.5879(9) 0.7792(7) 0.4294(9) 0.095(9) Uani 1 1 d . . . . .
C290 C 0.5860(8) 0.7398(6) 0.4314(6) 0.072(6) Uani 1 1 d . . . . .
H290 H 0.592425 0.724103 0.449601 0.086 Uiso 1 1 calc R U . . .
C298 C 0.6843(10) 0.8008(7) 0.5605(7) 0.090(8) Uani 1 1 d . . . . .
C299 C 0.7053(10) 0.7706(6) 0.5826(7) 0.089(8) Uani 1 1 d . . . . .
H299 H 0.708794 0.748120 0.568626 0.106 Uiso 1 1 calc R U . . .
C300 C 0.7597(9) 0.7806(8) 0.5963(7) 0.099(9) Uani 1 1 d . . . . .
H30D H 0.780894 0.786355 0.578129 0.148 Uiso 1 1 calc R U . . .
H30E H 0.758103 0.802158 0.610663 0.148 Uiso 1 1 calc R U . . .
H30F H 0.773672 0.759498 0.608499 0.148 Uiso 1 1 calc R U . . .
O313 O 0.8141(6) 0.7218(7) 0.4764(4) 0.109(7) Uani 1 1 d . . . . .
O328 O 0.6069(13) 0.5564(10) 0.3119(6) 0.227(12) Uani 1 1 d D U . . .
O343 O 0.6159(7) 0.4044(6) 0.5426(6) 0.119(7) Uani 1 1 d . U . . .
O358 O 0.7238(8) 0.5892(6) 0.7180(4) 0.120(7) Uani 1 1 d . . . . .
N301 N 0.7294(7) 0.6483(5) 0.6600(5) 0.078(6) Uani 1 1 d . . . . .
N302 N 0.7712(10) 0.6536(7) 0.6768(6) 0.103(7) Uani 1 1 d . . . . .
N303 N 0.8013(9) 0.6658(7) 0.6539(6) 0.104(7) Uani 1 1 d . . . . .
N307 N 0.7719(7) 0.6900(5) 0.5707(4) 0.068(5) Uani 1 1 d . . . . .
N312 N 0.7627(7) 0.7113(6) 0.5173(5) 0.079(5) Uani 1 1 d . . . . .
H312 H 0.731048 0.711258 0.521816 0.094 Uiso 1 1 calc R U . . .
N316 N 0.7329(5) 0.7273(4) 0.4358(3) 0.105(5) Uani 1 1 d DG U . . .
N317 N 0.7657(5) 0.7430(4) 0.4134(4) 0.120(6) Uani 1 1 d DG U . . .
N318 N 0.7601(7) 0.7229(6) 0.3838(4) 0.130(6) Uani 1 1 d DG U . . .
C319 C 0.7240(8) 0.6949(5) 0.3880(5) 0.131(6) Uani 1 1 d DG U . . .
C320 C 0.7072(5) 0.6976(4) 0.4201(5) 0.113(6) Uani 1 1 d DG U . . .
H320 H 0.682935 0.682239 0.429530 0.136 Uiso 1 1 calc R U . . .
C321 C 0.7117(8) 0.6678(5) 0.3623(5) 0.146(6) Uani 1 1 d DG U . . .
N322 N 0.6777(7) 0.6404(6) 0.3697(4) 0.142(7) Uani 1 1 d DG U . . .
C323 C 0.6622(8) 0.6149(5) 0.3461(6) 0.157(7) Uani 1 1 d DG U . . .
C324 C 0.6808(10) 0.6168(7) 0.3151(5) 0.170(8) Uani 1 1 d DG U . . .
H324 H 0.670183 0.599396 0.298953 0.204 Uiso 1 1 calc R U . . .
C325 C 0.7148(9) 0.6442(8) 0.3077(5) 0.175(8) Uani 1 1 d DG U . . .
H325 H 0.727482 0.645487 0.286501 0.210 Uiso 1 1 calc R U . . .
C326 C 0.7303(8) 0.6697(6) 0.3313(6) 0.170(8) Uani 1 1 d G U . . .
H326 H 0.753533 0.688414 0.326215 0.204 Uiso 1 1 calc R U . . .
N327 N 0.619905 0.592400 0.356100 0.164(7) Uani 1 1 d D U . . .
H327 H 0.608733 0.597736 0.375349 0.197 Uiso 1 1 calc R U . . .
N331 N 0.5659(8) 0.5174(6) 0.3680(7) 0.158(6) Uani 1 1 d DG U . . .
N332 N 0.5721(9) 0.4863(8) 0.3475(5) 0.164(7) Uani 1 1 d G U . . .
N333 N 0.5801(9) 0.4547(6) 0.3675(7) 0.163(7) Uani 1 1 d G U . . .
C334 C 0.5788(10) 0.4662(8) 0.4004(6) 0.145(6) Uani 1 1 d G U . . .
C335 C 0.5700(9) 0.5050(8) 0.4008(5) 0.147(7) Uani 1 1 d G U . . .
H335 H 0.567382 0.519977 0.419582 0.176 Uiso 1 1 calc R U . . .
C336 C 0.5847(7) 0.4416(6) 0.4230(4) 0.126(6) Uani 1 1 d G U . . .
N337 N 0.5765(6) 0.4525(4) 0.4547(5) 0.098(5) Uani 1 1 d G U . . .
C338 C 0.5833(6) 0.4274(5) 0.4801(4) 0.095(6) Uani 1 1 d G U . . .
C339 C 0.5983(7) 0.3914(5) 0.4738(5) 0.112(6) Uani 1 1 d G U . . .
H339 H 0.602939 0.374225 0.491099 0.134 Uiso 1 1 calc R U . . .
C340 C 0.6065(8) 0.3805(4) 0.4420(6) 0.124(7) Uani 1 1 d G U . . .
H340 H 0.616817 0.355879 0.437699 0.149 Uiso 1 1 calc R U . . .
C341 C 0.5998(8) 0.4056(6) 0.4167(4) 0.131(7) Uani 1 1 d G U . . .
H341 H 0.605394 0.398153 0.394972 0.158 Uiso 1 1 calc R U . . .
N342 N 0.5671(7) 0.4427(6) 0.5076(5) 0.080(6) Uani 1 1 d . . . . .
H342 H 0.548239 0.462603 0.506534 0.095 Uiso 1 1 calc R U . . .
N346 N 0.5719(7) 0.4409(5) 0.5954(6) 0.086(5) Uani 1 1 d . U . . .
N347 N 0.5789(8) 0.4111(6) 0.6140(6) 0.097(5) Uani 1 1 d . U . . .
N348 N 0.6069(8) 0.4188(5) 0.6402(6) 0.096(6) Uani 1 1 d . U . . .
N352 N 0.6557(6) 0.5095(6) 0.6562(4) 0.071(5) Uani 1 1 d . . . . .
N357 N 0.6862(6) 0.5679(5) 0.6722(5) 0.074(5) Uani 1 1 d . . . . .
H357 H 0.676417 0.574340 0.652358 0.089 Uiso 1 1 calc R U . . .
C304 C 0.7770(9) 0.6678(7) 0.6262(5) 0.077(7) Uani 1 1 d . . . . .
C305 C 0.7290(8) 0.6543(5) 0.6290(6) 0.065(6) Uani 1 1 d . . . . .
H305 H 0.703277 0.650531 0.612874 0.078 Uiso 1 1 calc R U . . .
C306 C 0.7999(7) 0.6829(6) 0.5966(6) 0.073(6) Uani 1 1 d . . . . .
C308 C 0.7959(10) 0.6990(7) 0.5440(8) 0.091(9) Uani 1 1 d . . . . .
C309 C 0.8454(8) 0.7033(8) 0.5409(7) 0.095(9) Uani 1 1 d . . . . .
H309 H 0.859140 0.709848 0.520765 0.114 Uiso 1 1 calc R U . . .
C310 C 0.8744(9) 0.6974(8) 0.5685(8) 0.093(8) Uani 1 1 d . . . . .
H310 H 0.909238 0.701812 0.568148 0.112 Uiso 1 1 calc R U . . .
C311 C 0.8547(9) 0.6858(8) 0.5956(9) 0.103(9) Uani 1 1 d . . . . .
H311 H 0.875233 0.679381 0.614088 0.123 Uiso 1 1 calc R U . . .
C313 C 0.7716(9) 0.7222(8) 0.4884(8) 0.099(7) Uani 1 1 d D U . . .
C314 C 0.7292(8) 0.7408(7) 0.4681(5) 0.113(6) Uani 1 1 d D U . . .
H314 H 0.696175 0.734345 0.476764 0.136 Uiso 1 1 calc R U . . .
C315 C 0.7378(14) 0.7817(8) 0.4698(10) 0.148(11) Uani 1 1 d D U . . .
H31A H 0.735018 0.790024 0.492341 0.223 Uiso 1 1 calc R U . . .
H31B H 0.771192 0.787327 0.462507 0.223 Uiso 1 1 calc R U . . .
H31C H 0.712957 0.794387 0.455852 0.223 Uiso 1 1 calc R U . . .
C328 C 0.5944(13) 0.5632(10) 0.3392(8) 0.174(7) Uani 1 1 d D U . . .
C329 C 0.5500(9) 0.5529(8) 0.3583(8) 0.166(7) Uani 1 1 d D U . . .
H329 H 0.543843 0.570042 0.376764 0.199 Uiso 1 1 calc R U . . .
C330 C 0.5100(15) 0.5542(12) 0.3314(9) 0.177(13) Uani 1 1 d D U . . .
H33A H 0.501530 0.579980 0.326404 0.265 Uiso 1 1 calc R U . . .
H33B H 0.522137 0.542109 0.311918 0.265 Uiso 1 1 calc R U . . .
H33C H 0.480282 0.541169 0.338449 0.265 Uiso 1 1 calc R U . . .
C343 C 0.5798(11) 0.4274(8) 0.5369(9) 0.112(9) Uani 1 1 d . U . . .
C344 C 0.5457(8) 0.4399(6) 0.5643(6) 0.074(6) Uani 1 1 d . . . . .
H344 H 0.533779 0.465475 0.559093 0.089 Uiso 1 1 calc R U . . .
C345 C 0.5017(9) 0.4153(8) 0.5650(8) 0.108(10) Uani 1 1 d . . . . .
H34A H 0.484594 0.415091 0.543504 0.162 Uiso 1 1 calc R U . . .
H34B H 0.512375 0.390100 0.570718 0.162 Uiso 1 1 calc R U . . .
H34C H 0.478953 0.424401 0.581189 0.162 Uiso 1 1 calc R U . . .
C349 C 0.6209(8) 0.4560(5) 0.6374(7) 0.073(6) Uani 1 1 d . . . . .
C350 C 0.5988(9) 0.4682(7) 0.6080(6) 0.080(7) Uani 1 1 d . . . . .
H350 H 0.602576 0.492022 0.598733 0.096 Uiso 1 1 calc R U . . .
C351 C 0.6519(8) 0.4730(6) 0.6604(6) 0.071(6) Uani 1 1 d . . . . .
C353 C 0.6837(11) 0.5263(7) 0.6778(7) 0.094(6) Uani 1 1 d . U . . .
C354 C 0.7143(12) 0.5114(8) 0.7043(7) 0.102(6) Uani 1 1 d . U . . .
H354 H 0.736505 0.525250 0.718071 0.122 Uiso 1 1 calc R U . . .
C355 C 0.7054(12) 0.4716(8) 0.7063(8) 0.104(7) Uani 1 1 d . U . . .
H355 H 0.721360 0.457417 0.723178 0.125 Uiso 1 1 calc R U . . .
C356 C 0.6756(12) 0.4555(8) 0.6850(7) 0.100(9) Uani 1 1 d . . . . .
H356 H 0.670331 0.429657 0.687102 0.120 Uiso 1 1 calc R U . . .
C358 C 0.7001(9) 0.5970(8) 0.6910(6) 0.084(7) Uani 1 1 d . . . . .
C359 C 0.6854(9) 0.6342(6) 0.6792(6) 0.073(6) Uani 1 1 d . . . . .
H359 H 0.655801 0.631595 0.663841 0.088 Uiso 1 1 calc R U . . .
C360 C 0.6729(11) 0.6595(9) 0.7046(6) 0.106(9) Uani 1 1 d . . . . .
H36A H 0.663567 0.683475 0.695122 0.159 Uiso 1 1 calc R U . . .
H36B H 0.644957 0.649515 0.716442 0.159 Uiso 1 1 calc R U . . .
H36C H 0.701736 0.662653 0.719709 0.159 Uiso 1 1 calc R U . . .
O373 O 0.8277(9) 0.3165(7) 0.7298(5) 0.136(7) Uani 1 1 d . U . . .
O388 O 0.6814(6) 0.1986(7) 0.4823(5) 0.120(7) Uani 1 1 d . . . . .
O403 O 0.8659(12) 0.3479(10) 0.3113(7) 0.190(10) Uani 1 1 d D U . . .
O418 O 0.8843(5) 0.5083(6) 0.5471(5) 0.106(6) Uani 1 1 d . . . . .
N361 N 0.9273(9) 0.4683(6) 0.5985(6) 0.095(7) Uani 1 1 d . . . . .
N362 N 0.9279(8) 0.4993(6) 0.6152(7) 0.095(7) Uani 1 1 d . . . . .
N363 N 0.9073(9) 0.4912(6) 0.6432(8) 0.106(8) Uani 1 1 d . . . . .
N367 N 0.8627(9) 0.3973(7) 0.6642(6) 0.103(6) Uani 1 1 d . U . . .
N372 N 0.8430(7) 0.3420(6) 0.6796(5) 0.084(5) Uani 1 1 d . U . . .
H372 H 0.846427 0.337674 0.658775 0.100 Uiso 1 1 calc R U . . .
N376 N 0.7990(7) 0.2659(7) 0.6675(5) 0.089(5) Uani 1 1 d . U . . .
N377 N 0.7563(8) 0.2605(8) 0.6847(6) 0.106(5) Uani 1 1 d . U . . .
N378 N 0.7226(9) 0.2480(8) 0.6621(6) 0.117(5) Uani 1 1 d . U . . .
N382 N 0.7384(7) 0.2251(5) 0.5764(4) 0.066(4) Uani 1 1 d . . . . .
N387 N 0.7392(7) 0.2058(6) 0.5234(5) 0.079(5) Uani 1 1 d . . . . .
H387 H 0.771688 0.207151 0.526505 0.095 Uiso 1 1 calc R U . . .
N391 N 0.7556(7) 0.1874(6) 0.4394(5) 0.082(6) Uani 1 1 d . . . . .
N392 N 0.7249(10) 0.1700(7) 0.4182(7) 0.108(8) Uani 1 1 d . . . . .
N393 N 0.7268(8) 0.1850(8) 0.3906(7) 0.108(8) Uani 1 1 d . . . . .
C396 C 0.7674(7) 0.2413(5) 0.3677(4) 0.115(6) Uani 1 1 d G U . . .
N397 N 0.8024(6) 0.2690(6) 0.3735(4) 0.111(6) Uani 1 1 d G U . . .
C398 C 0.8153(7) 0.2925(5) 0.3485(5) 0.118(6) Uani 1 1 d G U . . .
C399 C 0.7930(8) 0.2883(6) 0.3177(4) 0.126(7) Uani 1 1 d G U . . .
H399 H 0.801817 0.304433 0.300553 0.151 Uiso 1 1 calc R U . . .
C400 C 0.7580(8) 0.2606(7) 0.3118(4) 0.130(7) Uani 1 1 d G U . . .
H400 H 0.742819 0.257747 0.290753 0.156 Uiso 1 1 calc R U . . .
C401 C 0.7452(7) 0.2371(6) 0.3369(5) 0.122(7) Uani 1 1 d G U . . .
H401 H 0.721221 0.218129 0.332895 0.147 Uiso 1 1 calc R U . . .
N402 N 0.8518(9) 0.3153(8) 0.3604(7) 0.126(6) Uani 1 1 d D U . . .
H402 H 0.860393 0.314735 0.381247 0.151 Uiso 1 1 calc R U . . .
N406 N 0.9087(6) 0.3920(5) 0.3704(6) 0.148(6) Uani 1 1 d G U . . .
N407 N 0.8879(8) 0.4202(8) 0.3501(4) 0.158(7) Uani 1 1 d G U . . .
N408 N 0.8800(8) 0.4519(6) 0.3696(6) 0.147(7) Uani 1 1 d G U . . .
C409 C 0.8959(9) 0.4432(7) 0.4021(5) 0.136(6) Uani 1 1 d DG U . . .
C410 C 0.9137(8) 0.4062(7) 0.4025(5) 0.139(7) Uani 1 1 d DG U . . .
H410 H 0.926634 0.393235 0.421060 0.167 Uiso 1 1 calc R U . . .
C411 C 0.8969(7) 0.4703(6) 0.4258(4) 0.122(6) Uani 1 1 d DG U . . .
N412 N 0.9094(6) 0.4585(4) 0.4572(5) 0.108(5) Uani 1 1 d G U . . .
C413 C 0.9062(7) 0.4829(6) 0.4831(4) 0.106(6) Uani 1 1 d G U . . .
C414 C 0.8906(7) 0.5191(5) 0.4777(5) 0.115(6) Uani 1 1 d G U . . .
H414 H 0.888437 0.535782 0.495418 0.138 Uiso 1 1 calc R U . . .
C415 C 0.8782(7) 0.5310(4) 0.4463(6) 0.123(7) Uani 1 1 d G U . . .
H415 H 0.867516 0.555727 0.442533 0.147 Uiso 1 1 calc R U . . .
C416 C 0.8813(7) 0.5066(6) 0.4203(4) 0.128(7) Uani 1 1 d G U . . .
H416 H 0.872855 0.514676 0.398833 0.153 Uiso 1 1 calc R U . . .
N417 N 0.9241(7) 0.4682(6) 0.5118(7) 0.098(7) Uani 1 1 d . . . . .
H417 H 0.941122 0.447408 0.511204 0.117 Uiso 1 1 calc R U . . .
C364 C 0.8919(8) 0.4570(6) 0.6415(6) 0.069(6) Uani 1 1 d . . . . .
C365 C 0.9085(8) 0.4438(8) 0.6133(7) 0.079(7) Uani 1 1 d . . . . .
H365 H 0.905807 0.418863 0.606160 0.095 Uiso 1 1 calc R U . . .
C366 C 0.8680(11) 0.4377(9) 0.6672(8) 0.103(6) Uani 1 1 d . U . . .
C368 C 0.8450(11) 0.3799(9) 0.6899(9) 0.106(6) Uani 1 1 d . U . . .
C369 C 0.8308(11) 0.3939(8) 0.7167(9) 0.117(6) Uani 1 1 d D U . . .
H369 H 0.818440 0.378108 0.733027 0.141 Uiso 1 1 calc R U . . .
C370 C 0.8336(12) 0.4351(8) 0.7225(9) 0.125(7) Uani 1 1 d D U . . .
H370 H 0.824837 0.446687 0.742181 0.150 Uiso 1 1 calc R U . . .
C371 C 0.8507(11) 0.4547(10) 0.6952(8) 0.116(6) Uani 1 1 d . U . . .
H371 H 0.850414 0.480999 0.695927 0.139 Uiso 1 1 calc R U . . .
C373 C 0.8363(10) 0.3121(9) 0.6992(7) 0.095(5) Uani 1 1 d . U . . .
C374 C 0.8425(9) 0.2760(7) 0.6859(6) 0.087(6) Uani 1 1 d . U . . .
H374 H 0.869934 0.277755 0.670340 0.104 Uiso 1 1 calc R U . . .
C375 C 0.8593(10) 0.2481(7) 0.7120(7) 0.097(7) Uani 1 1 d . U . . .
H37A H 0.889462 0.257241 0.723513 0.146 Uiso 1 1 calc R U . . .
H37B H 0.832918 0.244895 0.727508 0.146 Uiso 1 1 calc R U . . .
H37C H 0.866321 0.224284 0.701771 0.146 Uiso 1 1 calc R U . . .
C379 C 0.7437(10) 0.2474(9) 0.6310(7) 0.100(6) Uani 1 1 d . U . . .
C380 C 0.7924(9) 0.2570(8) 0.6362(7) 0.090(5) Uani 1 1 d . U . . .
H380 H 0.817140 0.257319 0.620338 0.108 Uiso 1 1 calc R U . . .
C381 C 0.7154(8) 0.2321(7) 0.6025(7) 0.080(6) Uani 1 1 d . U . . .
C383 C 0.7130(8) 0.2146(7) 0.5489(7) 0.081(6) Uani 1 1 d . U . . .
C384 C 0.6568(9) 0.2118(7) 0.5505(7) 0.088(5) Uani 1 1 d . U . . .
H384 H 0.637613 0.204435 0.531712 0.105 Uiso 1 1 calc R U . . .
C385 C 0.6351(9) 0.2191(8) 0.5763(7) 0.090(5) Uani 1 1 d . U . . .
H385 H 0.599880 0.217463 0.576360 0.108 Uiso 1 1 calc R U . . .
C386 C 0.6609(8) 0.2294(7) 0.6045(7) 0.085(5) Uani 1 1 d . U . . .
H386 H 0.644541 0.234470 0.624056 0.103 Uiso 1 1 calc R U . . .
C388 C 0.7231(9) 0.1950(8) 0.4935(7) 0.090(8) Uani 1 1 d . . . . .
C389 C 0.7612(10) 0.1775(9) 0.4726(9) 0.110(11) Uani 1 1 d . . . . .
H389 H 0.795148 0.184975 0.480984 0.132 Uiso 1 1 calc R U . . .
C390 C 0.7562(9) 0.1356(8) 0.4752(7) 0.102(10) Uani 1 1 d . . . . .
H39A H 0.759986 0.128175 0.498033 0.153 Uiso 1 1 calc R U . . .
H39B H 0.723401 0.128032 0.466402 0.153 Uiso 1 1 calc R U . . .
H39C H 0.782101 0.123742 0.462728 0.153 Uiso 1 1 calc R U . . .
C394 C 0.7599(11) 0.2178(8) 0.3951(7) 0.096(8) Uani 1 1 d . . . . .
C395 C 0.7762(10) 0.2183(8) 0.4238(7) 0.090(8) Uani 1 1 d . . . . .
H395 H 0.798243 0.236130 0.433448 0.108 Uiso 1 1 calc R U . . .
C403 C 0.8760(13) 0.3400(11) 0.3396(8) 0.141(6) Uani 1 1 d D U . . .
C404 C 0.9206(10) 0.3575(11) 0.3576(10) 0.141(7) Uani 1 1 d D U . . .
H404 H 0.931932 0.340836 0.375804 0.170 Uiso 1 1 calc R U . . .
C405 C 0.9639(13) 0.3640(11) 0.3354(9) 0.146(11) Uani 1 1 d D U . . .
H40A H 0.973659 0.340487 0.325692 0.220 Uiso 1 1 calc R U . . .
H40B H 0.953548 0.381390 0.318054 0.220 Uiso 1 1 calc R U . . .
H40C H 0.992123 0.374443 0.348045 0.220 Uiso 1 1 calc R U . . .
C418 C 0.9167(8) 0.4844(8) 0.5419(7) 0.091(8) Uani 1 1 d D . . . .
C419 C 0.9526(7) 0.4696(7) 0.5686(6) 0.081(7) Uani 1 1 d D . . . .
H419 H 0.963465 0.444079 0.562757 0.097 Uiso 1 1 calc R U . . .
C420 C 0.9972(8) 0.4960(8) 0.5675(7) 0.105(10) Uani 1 1 d D . . . .
H42A H 1.011607 0.494656 0.546037 0.157 Uiso 1 1 calc R U . . .
H42B H 0.986099 0.521427 0.571483 0.157 Uiso 1 1 calc R U . . .
H42C H 1.022312 0.488939 0.584235 0.157 Uiso 1 1 calc R U . . .
O433 O 1.1313(8) 0.4715(7) 0.4788(6) 0.138(9) Uani 1 1 d . . . . .
O448 O 1.0064(7) 0.2043(6) 0.3909(5) 0.111(7) Uani 1 1 d . . . . .
O463 O 0.8132(9) 0.0794(5) 0.5708(5) 0.127(7) Uani 1 1 d D U . . .
O478 O 1.0480(8) 0.3176(6) 0.6788(7) 0.131(8) Uani 1 1 d . . . . .
N421 N 1.0250(7) 0.3846(7) 0.6527(6) 0.102(5) Uani 1 1 d D U . . .
N422 N 1.0585(9) 0.3997(8) 0.6754(6) 0.118(6) Uani 1 1 d . U . . .
N423 N 1.0909(9) 0.4187(8) 0.6580(7) 0.118(6) Uani 1 1 d . U . . .
C426 C 1.1092(6) 0.4280(6) 0.5993(4) 0.122(8) Uani 1 1 d G U . . .
N427 N 1.0862(5) 0.4273(5) 0.5685(5) 0.097(7) Uani 1 1 d G . . . .
C428 C 1.1107(6) 0.4412(6) 0.5420(4) 0.112(8) Uani 1 1 d G U . . .
C429 C 1.1582(6) 0.4559(6) 0.5464(4) 0.121(7) Uani 1 1 d G U . . .
H429 H 1.175022 0.465368 0.528326 0.145 Uiso 1 1 calc R U . . .
C430 C 1.1813(5) 0.4566(6) 0.5772(5) 0.125(7) Uani 1 1 d G U . . .
H430 H 1.213750 0.466654 0.580245 0.150 Uiso 1 1 calc R U . . .
C431 C 1.1567(6) 0.4427(7) 0.6037(4) 0.127(7) Uani 1 1 d G U . . .
H431 H 1.172435 0.443230 0.624777 0.152 Uiso 1 1 calc R U . . .
N432 N 1.0802(7) 0.4400(6) 0.5155(6) 0.087(6) Uani 1 1 d D . . . .
H432 H 1.052152 0.427673 0.516843 0.105 Uiso 1 1 calc R U . . .
N436 N 1.0609(9) 0.4284(8) 0.4356(6) 0.106(5) Uani 1 1 d . U . . .
N437 N 1.0908(9) 0.4349(8) 0.4129(7) 0.110(6) Uani 1 1 d . U . . .
N438 N 1.0994(9) 0.4046(9) 0.3970(7) 0.117(6) Uani 1 1 d . U . . .
N442 N 1.0292(8) 0.3176(7) 0.4048(6) 0.097(7) Uani 1 1 d . . . . .
N447 N 0.9850(10) 0.2656(6) 0.3975(6) 0.110(8) Uani 1 1 d . . . . .
H447 H 0.960720 0.279936 0.403740 0.132 Uiso 1 1 calc R U . . .
N451 N 0.9074(7) 0.1833(6) 0.4038(6) 0.086(5) Uani 1 1 d . U . . .
N452 N 0.9090(7) 0.1537(7) 0.3834(6) 0.096(5) Uani 1 1 d . U . . .
N453 N 0.9029(8) 0.1245(7) 0.4024(6) 0.096(5) Uani 1 1 d . U . . .
C456 C 0.8905(6) 0.1099(4) 0.4581(4) 0.099(6) Uani 1 1 d DG U . . .
N457 N 0.8751(6) 0.1258(3) 0.4867(4) 0.091(5) Uani 1 1 d G U . . .
C458 C 0.8629(6) 0.1035(5) 0.5127(3) 0.097(6) Uani 1 1 d DG U . . .
C459 C 0.8661(6) 0.0652(5) 0.5100(4) 0.109(6) Uani 1 1 d G U . . .
H459 H 0.857767 0.049921 0.527801 0.130 Uiso 1 1 calc R U . . .
C460 C 0.8815(7) 0.0493(3) 0.4814(5) 0.109(6) Uani 1 1 d G U . . .
H460 H 0.883630 0.023120 0.479558 0.130 Uiso 1 1 calc R U . . .
C461 C 0.8937(6) 0.0716(5) 0.4554(4) 0.105(6) Uani 1 1 d G U . . .
H461 H 0.904165 0.060760 0.435816 0.126 Uiso 1 1 calc R U . . .
N462 N 0.8461(8) 0.1235(6) 0.5398(5) 0.102(6) Uani 1 1 d D U . . .
H462 H 0.850093 0.147597 0.538572 0.122 Uiso 1 1 calc R U . . .
N466 N 0.8434(6) 0.1524(5) 0.6085(4) 0.109(5) Uani 1 1 d DG U . . .
N467 N 0.8588(7) 0.1263(4) 0.6327(5) 0.124(6) Uani 1 1 d G U . . .
N468 N 0.8989(7) 0.1420(5) 0.6514(4) 0.127(6) Uani 1 1 d G U . . .
C469 C 0.9084(7) 0.1778(5) 0.6388(5) 0.113(6) Uani 1 1 d G U . . .
C470 C 0.8741(8) 0.1842(4) 0.6123(5) 0.109(6) Uani 1 1 d G U . . .
H470 H 0.871995 0.206003 0.599376 0.131 Uiso 1 1 calc R U . . .
N472 N 0.9444(7) 0.2372(5) 0.6502(5) 0.081(5) Uani 1 1 d . . . . .
N477 N 0.9763(7) 0.2923(5) 0.6554(5) 0.080(6) Uani 1 1 d . . . . .
H477 H 0.951466 0.298328 0.641909 0.096 Uiso 1 1 calc R U . . .
C424 C 1.0814(10) 0.4115(10) 0.6233(8) 0.113(6) Uani 1 1 d . U . . .
C425 C 1.0345(9) 0.3923(9) 0.6213(7) 0.100(6) Uani 1 1 d . U . . .
H425 H 1.014720 0.386488 0.602307 0.121 Uiso 1 1 calc R U . . .
C433 C 1.0897(10) 0.4569(9) 0.4859(6) 0.102(9) Uani 1 1 d D . . . .
C434 C 1.0466(9) 0.4561(8) 0.4612(6) 0.088(7) Uani 1 1 d D . . . .
H434 H 1.015460 0.448157 0.471628 0.105 Uiso 1 1 calc R U . . .
C435 C 1.0397(10) 0.4941(8) 0.4456(8) 0.110(10) Uani 1 1 d . . . . .
H43A H 1.011734 0.493307 0.429621 0.165 Uiso 1 1 calc R U . . .
H43B H 1.032888 0.512399 0.462427 0.165 Uiso 1 1 calc R U . . .
H43C H 1.070081 0.501064 0.434726 0.165 Uiso 1 1 calc R U . . .
C439 C 1.0709(11) 0.3758(8) 0.4094(8) 0.109(6) Uani 1 1 d D U . . .
C440 C 1.0474(11) 0.3938(10) 0.4352(8) 0.113(6) Uani 1 1 d . U . . .
H440 H 1.025397 0.382569 0.449746 0.136 Uiso 1 1 calc R U . . .
C441 C 1.0684(11) 0.3369(9) 0.3955(7) 0.108(7) Uani 1 1 d D U . . .
C443 C 1.0317(11) 0.2825(10) 0.3923(7) 0.107(7) Uani 1 1 d . U . . .
C444 C 1.0689(11) 0.2664(10) 0.3789(7) 0.110(7) Uani 1 1 d . U . . .
H444 H 1.067069 0.241065 0.372814 0.132 Uiso 1 1 calc R U . . .
C445 C 1.1084(12) 0.2857(10) 0.3742(8) 0.117(7) Uani 1 1 d . U . . .
H445 H 1.136482 0.273779 0.365533 0.141 Uiso 1 1 calc R U . . .
C446 C 1.1113(11) 0.3250(10) 0.3816(7) 0.113(7) Uani 1 1 d . U . . .
H446 H 1.138994 0.340387 0.377515 0.136 Uiso 1 1 calc R U . . .
C448 C 0.9747(10) 0.2287(7) 0.3936(6) 0.085(8) Uani 1 1 d . . . . .
C449 C 0.9161(10) 0.2187(9) 0.3906(8) 0.106(10) Uani 1 1 d . . . . .
H449 H 0.896171 0.237893 0.401808 0.128 Uiso 1 1 calc R U . . .
C450 C 0.9035(8) 0.2188(11) 0.3534(7) 0.125(13) Uani 1 1 d . . . . .
H45D H 0.909711 0.243543 0.344558 0.187 Uiso 1 1 calc R U . . .
H45E H 0.924447 0.200697 0.342680 0.187 Uiso 1 1 calc R U . . .
H45F H 0.868416 0.212363 0.349409 0.187 Uiso 1 1 calc R U . . .
C454 C 0.8983(9) 0.1369(7) 0.4327(7) 0.093(5) Uani 1 1 d D U . . .
C455 C 0.9020(8) 0.1721(7) 0.4350(7) 0.084(5) Uani 1 1 d . U . . .
H455 H 0.901075 0.186915 0.454040 0.101 Uiso 1 1 calc R U . . .
C463 C 0.8243(11) 0.1111(7) 0.5682(7) 0.114(6) Uani 1 1 d D U . . .
C464 C 0.8043(8) 0.1420(8) 0.5869(6) 0.121(7) Uani 1 1 d D U . . .
H464 H 0.798579 0.163101 0.571472 0.145 Uiso 1 1 calc R U . . .
C465 C 0.7570(11) 0.1348(8) 0.6022(7) 0.114(9) Uani 1 1 d D U . . .
H46A H 0.731850 0.127801 0.585419 0.171 Uiso 1 1 calc R U . . .
H46B H 0.761348 0.114679 0.617941 0.171 Uiso 1 1 calc R U . . .
H46C H 0.746197 0.157247 0.613293 0.171 Uiso 1 1 calc R U . . .
C471 C 0.9461(11) 0.1976(8) 0.6528(8) 0.108(7) Uani 1 1 d . U . . .
C473 C 0.9810(11) 0.2558(9) 0.6626(7) 0.105(7) Uani 1 1 d . U . . .
C474 C 1.0210(11) 0.2384(8) 0.6765(8) 0.107(6) Uani 1 1 d . U . . .
H474 H 1.048889 0.252973 0.683206 0.129 Uiso 1 1 calc R U . . .
C475 C 1.0234(11) 0.2005(8) 0.6813(8) 0.110(6) Uani 1 1 d . U . . .
H475 H 1.049906 0.189378 0.693722 0.132 Uiso 1 1 calc R U . . .
C476 C 0.9883(11) 0.1814(8) 0.6684(8) 0.112(6) Uani 1 1 d . U . . .
H476 H 0.990546 0.155190 0.669271 0.134 Uiso 1 1 calc R U . . .
C478 C 1.0053(11) 0.3206(7) 0.6665(8) 0.099(9) Uani 1 1 d D . . . .
C479 C 0.9852(8) 0.3614(6) 0.6627(7) 0.108(10) Uani 1 1 d D . . . .
H479 H 0.956557 0.362420 0.646512 0.130 Uiso 1 1 calc R U . . .
C480 C 0.9680(10) 0.3720(9) 0.6975(6) 0.097(9) Uani 1 1 d D . . . .
H48A H 0.940837 0.355592 0.703463 0.146 Uiso 1 1 calc R U . . .
H48B H 0.996000 0.369244 0.713265 0.146 Uiso 1 1 calc R U . . .
H48C H 0.956439 0.397701 0.697386 0.146 Uiso 1 1 calc R U . . .
N481 N 0.5644(6) 0.8705(6) 1.0606(6) 0.095(7) Uani 1 1 d . . . . .
C482 C 0.6106(10) 0.8464(10) 1.0725(7) 0.123(8) Uani 1 1 d D U . . .
H48D H 0.610606 0.823037 1.060029 0.148 Uiso 1 1 calc R U . . .
H48E H 0.641549 0.859982 1.067949 0.148 Uiso 1 1 calc R U . . .
C483 C 0.6107(9) 0.8371(10) 1.1100(8) 0.129(8) Uani 1 1 d D U . . .
H48F H 0.624518 0.857887 1.123121 0.155 Uiso 1 1 calc DR U . . .
H48G H 0.576531 0.831805 1.116850 0.155 Uiso 1 1 calc DR U . . .
C484 C 0.6445(11) 0.8018(10) 1.1139(9) 0.137(8) Uani 1 1 d D U . . .
H48H H 0.633780 0.781636 1.098947 0.164 Uiso 1 1 calc R U . . .
H48I H 0.680088 0.807495 1.111206 0.164 Uiso 1 1 calc R U . . .
C485 C 0.6328(14) 0.7934(13) 1.1497(9) 0.175(13) Uani 1 1 d D U . . .
H48J H 0.651238 0.771338 1.157021 0.263 Uiso 1 1 calc R U . . .
H48K H 0.642761 0.814539 1.163400 0.263 Uiso 1 1 calc R U . . .
H48L H 0.597059 0.789017 1.151300 0.263 Uiso 1 1 calc R U . . .
C486 C 0.5138(12) 0.8506(11) 1.0662(10) 0.162(11) Uani 1 1 d D U . . .
H48M H 0.511342 0.845885 1.089798 0.194 Uiso 1 1 calc DR U . . .
H48N H 0.486425 0.867546 1.059517 0.194 Uiso 1 1 calc R U . . .
C487 C 0.5061(16) 0.8143(11) 1.0484(11) 0.171(10) Uani 1 1 d D U . . .
H48P H 0.537678 0.800256 1.048307 0.205 Uiso 1 1 calc R U . . .
H48Q H 0.494718 0.818974 1.025577 0.205 Uiso 1 1 calc R U . . .
C488 C 0.4672(17) 0.7926(12) 1.0659(12) 0.179(11) Uani 1 1 d D U . . .
H48R H 0.474089 0.795167 1.089589 0.215 Uiso 1 1 calc R U . . .
H48S H 0.434303 0.803977 1.060835 0.215 Uiso 1 1 calc R U . . .
C489 C 0.4638(18) 0.7518(12) 1.0579(13) 0.204(15) Uani 1 1 d D U . . .
H48T H 0.437640 0.740420 1.070433 0.305 Uiso 1 1 calc R U . . .
H48U H 0.455812 0.748728 1.034612 0.305 Uiso 1 1 calc R U . . .
H48V H 0.495714 0.739892 1.063450 0.305 Uiso 1 1 calc R U . . .
C490 C 0.5686(8) 0.8769(9) 1.0234(6) 0.104(7) Uani 1 1 d D U . . .
H49W H 0.602434 0.886421 1.019719 0.125 Uiso 1 1 calc R U . . .
H49X H 0.565820 0.852501 1.012549 0.125 Uiso 1 1 calc R U . . .
C491 C 0.5334(10) 0.9017(9) 1.0069(6) 0.122(7) Uani 1 1 d D U . . .
H49C H 0.529406 0.924028 1.020496 0.146 Uiso 1 1 calc R U . . .
H49D H 0.500633 0.889219 1.004849 0.146 Uiso 1 1 calc R U . . .
C492 C 0.5482(9) 0.9133(9) 0.9743(7) 0.121(8) Uani 1 1 d D U . . .
H49E H 0.558464 0.890826 0.962470 0.145 Uiso 1 1 calc R U . . .
H49F H 0.518284 0.923216 0.962475 0.145 Uiso 1 1 calc R U . . .
C493 C 0.5881(11) 0.9408(9) 0.9721(9) 0.131(10) Uani 1 1 d D U . . .
H49G H 0.594056 0.945913 0.949244 0.196 Uiso 1 1 calc R U . . .
H49H H 0.578201 0.963728 0.982886 0.196 Uiso 1 1 calc R U . . .
H49I H 0.618563 0.931191 0.982880 0.196 Uiso 1 1 calc R U . . .
C494 C 0.5640(11) 0.9079(9) 1.0799(11) 0.146(10) Uani 1 1 d D U . . .
H49J H 0.532254 0.920851 1.074668 0.176 Uiso 1 1 calc R U . . .
H49K H 0.565114 0.902330 1.103485 0.176 Uiso 1 1 calc R U . . .
C495 C 0.6057(11) 0.9334(8) 1.0731(10) 0.150(9) Uani 1 1 d D U . . .
H49L H 0.637560 0.920844 1.078851 0.179 Uiso 1 1 calc R U . . .
H49M H 0.605067 0.938815 1.049511 0.179 Uiso 1 1 calc R U . . .
C496 C 0.6034(13) 0.9682(9) 1.0911(11) 0.160(10) Uani 1 1 d D U . . .
H49N H 0.601585 0.962984 1.114622 0.192 Uiso 1 1 calc R U . . .
H49O H 0.573092 0.982038 1.083998 0.192 Uiso 1 1 calc R U . . .
C497 C 0.6489(15) 0.9911(12) 1.0850(14) 0.203(15) Uani 1 1 d D U . . .
H49P H 0.647166 1.014393 1.097110 0.305 Uiso 1 1 calc R U . . .
H49Q H 0.678704 0.977378 1.092279 0.305 Uiso 1 1 calc R U . . .
H49R H 0.650275 0.996389 1.061724 0.305 Uiso 1 1 calc R U . . .
N498 N 1.0602(7) 0.9630(5) 1.1552(5) 0.076(5) Uani 1 1 d D . . . .
C499 C 1.0716(13) 0.9220(6) 1.1623(6) 0.102(7) Uani 1 1 d D U . . .
H49S H 1.053167 0.906518 1.146056 0.123 Uiso 1 1 calc R U . . .
H49T H 1.107608 0.917594 1.159807 0.123 Uiso 1 1 calc R U . . .
C500 C 1.0577(13) 0.9103(6) 1.1963(6) 0.111(7) Uani 1 1 d D U . . .
H50A H 1.080050 0.922489 1.212744 0.133 Uiso 1 1 calc R U . . .
H50B H 1.023139 0.917955 1.200221 0.133 Uiso 1 1 calc R U . . .
C501 C 1.0624(13) 0.8686(6) 1.1994(9) 0.132(8) Uani 1 1 d D U . . .
H50C H 1.041773 0.856519 1.181956 0.158 Uiso 1 1 calc R U . . .
H50D H 1.049814 0.860572 1.220580 0.158 Uiso 1 1 calc R U . . .
C502 C 1.1169(13) 0.8563(7) 1.1970(8) 0.146(9) Uani 1 1 d D U . . .
H50E H 1.119039 0.829320 1.199027 0.218 Uiso 1 1 calc R U . . .
H50F H 1.129152 0.863877 1.175877 0.218 Uiso 1 1 calc R U . . .
H50G H 1.137183 0.867924 1.214450 0.218 Uiso 1 1 calc R U . . .
C503 C 1.0786(8) 0.9711(6) 1.1215(5) 0.069(6) Uani 1 1 d D . . . .
H50H H 1.113102 0.961740 1.120654 0.083 Uiso 1 1 calc R U . . .
H50I H 1.080009 0.998344 1.118839 0.083 Uiso 1 1 calc R U . . .
C504 C 1.0483(9) 0.9550(6) 1.0924(4) 0.077(7) Uani 1 1 d D . . . .
H50J H 1.045516 0.927808 1.094628 0.092 Uiso 1 1 calc R U . . .
H50K H 1.014379 0.965643 1.091434 0.092 Uiso 1 1 calc R U . . .
C505 C 1.0750(9) 0.9646(6) 1.0613(5) 0.083(7) Uani 1 1 d D . . . .
H50L H 1.108788 0.953714 1.062344 0.100 Uiso 1 1 calc R U . . .
H50M H 1.078322 0.991780 1.059462 0.100 Uiso 1 1 calc R U . . .
C506 C 1.0459(10) 0.9496(8) 1.0313(7) 0.106(9) Uani 1 1 d D . . . .
H50N H 1.063427 0.955952 1.011689 0.160 Uiso 1 1 calc R U . . .
H50P H 1.042997 0.922625 1.033019 0.160 Uiso 1 1 calc R U . . .
H50Q H 1.012579 0.960631 1.030141 0.160 Uiso 1 1 calc R U . . .
C507 C 1.0040(8) 0.9684(7) 1.1581(7) 0.093(6) Uani 1 1 d D U . . .
H50R H 0.986475 0.949180 1.144859 0.112 Uiso 1 1 calc R U . . .
H50S H 0.995660 0.964384 1.181046 0.112 Uiso 1 1 calc R U . . .
C508 C 0.9847(8) 1.0060(7) 1.1474(7) 0.098(6) Uani 1 1 d D U . . .
H50T H 1.004708 1.025506 1.158685 0.118 Uiso 1 1 calc R U . . .
H50U H 0.988624 1.008850 1.123764 0.118 Uiso 1 1 calc R U . . .
C509 C 0.9310(9) 1.0108(8) 1.1549(8) 0.116(7) Uani 1 1 d D U . . .
H50V H 0.927477 1.010037 1.178784 0.140 Uiso 1 1 calc R U . . .
H50W H 0.911390 0.990084 1.145217 0.140 Uiso 1 1 calc R U . . .
C510 C 0.9109(11) 1.0474(8) 1.1416(9) 0.134(8) Uani 1 1 d D U . . .
H51A H 0.875839 1.049974 1.146738 0.201 Uiso 1 1 calc R U . . .
H51B H 0.930020 1.067928 1.151451 0.201 Uiso 1 1 calc R U . . .
H51C H 0.913953 1.048001 1.117927 0.201 Uiso 1 1 calc R U . . .
C511 C 1.0854(7) 0.9885(6) 1.1797(7) 0.080(6) Uani 1 1 d D U . . .
H51D H 1.070865 0.984394 1.201175 0.096 Uiso 1 1 calc R U . . .
H51E H 1.078308 1.014473 1.173300 0.096 Uiso 1 1 calc R U . . .
C512 C 1.1430(7) 0.9831(6) 1.1833(6) 0.083(5) Uani 1 1 d D U . . .
H51F H 1.151696 0.957029 1.188379 0.100 Uiso 1 1 calc R U . . .
H51G H 1.159515 0.990635 1.163259 0.100 Uiso 1 1 calc R U . . .
C513 C 1.1576(8) 1.0090(7) 1.2121(6) 0.092(6) Uani 1 1 d D U . . .
H51H H 1.144911 0.999166 1.232634 0.110 Uiso 1 1 calc R U . . .
H51I H 1.143570 1.034084 1.208348 0.110 Uiso 1 1 calc R U . . .
C514 C 1.2159(7) 1.0104(8) 1.2138(7) 0.099(7) Uani 1 1 d D U . . .
H51J H 1.227231 1.026600 1.231778 0.148 Uiso 1 1 calc R U . . .
H51K H 1.229148 0.985449 1.217481 0.148 Uiso 1 1 calc R U . . .
H51L H 1.227814 1.020180 1.193325 0.148 Uiso 1 1 calc R U . . .
N515 N 0.2546(6) 0.6144(4) 1.0804(5) 0.090(4) Uani 1 1 d D U . . .
C516 C 0.2221(9) 0.6409(7) 1.0623(7) 0.099(5) Uani 1 1 d D U . . .
H51M H 0.211707 0.660055 1.077829 0.118 Uiso 1 1 calc R U . . .
H51N H 0.191668 0.627439 1.054825 0.118 Uiso 1 1 calc R U . . .
C517 C 0.2422(11) 0.6607(8) 1.0330(7) 0.113(6) Uani 1 1 d D U . . .
H51O H 0.247188 0.643101 1.015020 0.135 Uiso 1 1 calc R U . . .
H51P H 0.274268 0.672912 1.038797 0.135 Uiso 1 1 calc R U . . .
C518 C 0.2023(13) 0.6898(9) 1.0230(9) 0.135(7) Uani 1 1 d D U . . .
H51Q H 0.169105 0.678090 1.023542 0.162 Uiso 1 1 calc R U . . .
H51R H 0.203462 0.710088 1.039154 0.162 Uiso 1 1 calc R U . . .
C519 C 0.2089(14) 0.7061(11) 0.9894(9) 0.158(9) Uani 1 1 d D U . . .
H51S H 0.182500 0.724198 0.984568 0.237 Uiso 1 1 calc R U . . .
H51T H 0.241346 0.718258 0.988754 0.237 Uiso 1 1 calc R U . . .
H51U H 0.206954 0.686227 0.973126 0.237 Uiso 1 1 calc R U . . .
C520 C 0.2218(10) 0.5920(8) 1.1018(7) 0.111(6) Uani 1 1 d D U . . .
H52A H 0.200636 0.608745 1.114377 0.133 Uiso 1 1 calc R U . . .
H52B H 0.199811 0.575713 1.088257 0.133 Uiso 1 1 calc R U . . .
C521 C 0.2544(11) 0.5692(10) 1.1245(9) 0.146(7) Uani 1 1 d D U . . .
H52C H 0.275420 0.552994 1.111313 0.175 Uiso 1 1 calc R U . . .
H52D H 0.276860 0.586051 1.137077 0.175 Uiso 1 1 calc R U . . .
C522 C 0.2276(15) 0.5455(11) 1.1478(9) 0.168(9) Uani 1 1 d D U . . .
H52E H 0.207128 0.527695 1.134864 0.201 Uiso 1 1 calc R U . . .
H52F H 0.204342 0.561734 1.159252 0.201 Uiso 1 1 calc R U . . .
C523 C 0.2573(15) 0.5234(12) 1.1737(10) 0.173(10) Uani 1 1 d D U . . .
H52G H 0.234287 0.509459 1.186985 0.260 Uiso 1 1 calc R U . . .
H52H H 0.279638 0.506196 1.163160 0.260 Uiso 1 1 calc R U . . .
H52I H 0.276836 0.540435 1.187691 0.260 Uiso 1 1 calc R U . . .
C524 C 0.2967(8) 0.6354(7) 1.0953(7) 0.105(6) Uani 1 1 d D U . . .
H52J H 0.317694 0.644579 1.077855 0.126 Uiso 1 1 calc R U . . .
H52K H 0.317219 0.618430 1.109163 0.126 Uiso 1 1 calc R U . . .
C525 C 0.2814(9) 0.6675(8) 1.1155(8) 0.139(7) Uani 1 1 d D U . . .
H52L H 0.269572 0.687859 1.101030 0.167 Uiso 1 1 calc R U . . .
H52M H 0.253564 0.660029 1.129039 0.167 Uiso 1 1 calc R U . . .
C526 C 0.3236(13) 0.6811(10) 1.1370(7) 0.168(9) Uani 1 1 d D U . . .
H52N H 0.338573 0.659686 1.148715 0.202 Uiso 1 1 calc R U . . .
H52O H 0.310085 0.697958 1.153444 0.202 Uiso 1 1 calc R U . . .
C527 C 0.3639(13) 0.7011(12) 1.1200(11) 0.193(11) Uani 1 1 d D U . . .
H52P H 0.389822 0.708963 1.135937 0.290 Uiso 1 1 calc R U . . .
H52Q H 0.378458 0.684569 1.104043 0.290 Uiso 1 1 calc R U . . .
H52R H 0.349902 0.722933 1.108783 0.290 Uiso 1 1 calc R U . . .
C528 C 0.2830(9) 0.5873(7) 1.0590(8) 0.107(6) Uani 1 1 d D U . . .
H52S H 0.304042 0.601789 1.044490 0.128 Uiso 1 1 calc R U . . .
H52T H 0.305289 0.572006 1.073212 0.128 Uiso 1 1 calc R U . . .
C529 C 0.2509(10) 0.5626(7) 1.0390(8) 0.116(6) Uani 1 1 d D U . . .
H52U H 0.225171 0.577668 1.027345 0.139 Uiso 1 1 calc R U . . .
H52V H 0.233782 0.545355 1.053514 0.139 Uiso 1 1 calc R U . . .
C530 C 0.2783(11) 0.5409(8) 1.0150(9) 0.131(7) Uani 1 1 d D U . . .
H53A H 0.296991 0.557913 1.001172 0.157 Uiso 1 1 calc R U . . .
H53B H 0.254215 0.527054 1.000792 0.157 Uiso 1 1 calc R U . . .
C531 C 0.3133(12) 0.5145(9) 1.0314(10) 0.150(9) Uani 1 1 d D U . . .
H53C H 0.330796 0.500491 1.014947 0.225 Uiso 1 1 calc R U . . .
H53D H 0.337429 0.528173 1.045167 0.225 Uiso 1 1 calc R U . . .
H53E H 0.294696 0.497346 1.044788 0.225 Uiso 1 1 calc R U . . .
N532 N 0.4587(7) 0.2603(5) 1.1656(6) 0.094(4) Uani 1 1 d . U . . .
C533 C 0.4339(8) 0.2382(7) 1.1907(8) 0.099(5) Uani 1 1 d D U . . .
H53F H 0.438964 0.211666 1.185741 0.119 Uiso 1 1 calc R U . . .
H53G H 0.451098 0.243220 1.211958 0.119 Uiso 1 1 calc R U . . .
C534 C 0.3813(9) 0.2443(8) 1.1941(8) 0.112(6) Uani 1 1 d D U . . .
H53H H 0.362296 0.233583 1.175266 0.135 Uiso 1 1 calc R U . . .
H53I H 0.374264 0.271168 1.194841 0.135 Uiso 1 1 calc R U . . .
C535 C 0.3658(13) 0.2265(10) 1.2245(7) 0.134(8) Uani 1 1 d D U . . .
H53J H 0.329012 0.227453 1.224254 0.161 Uiso 1 1 calc R U . . .
H53K H 0.375138 0.200079 1.223192 0.161 Uiso 1 1 calc R U . . .
C536 C 0.3836(17) 0.2398(12) 1.2562(10) 0.187(13) Uani 1 1 d D U . . .
H53L H 0.369419 0.224665 1.273223 0.281 Uiso 1 1 calc R U . . .
H53M H 0.420007 0.238103 1.257801 0.281 Uiso 1 1 calc R U . . .
H53N H 0.373548 0.265674 1.258870 0.281 Uiso 1 1 calc R U . . .
C537 C 0.5126(9) 0.2506(7) 1.1677(8) 0.098(5) Uani 1 1 d D U . . .
H53P H 0.524551 0.252565 1.190647 0.118 Uiso 1 1 calc R U . . .
H53Q H 0.530953 0.269080 1.155081 0.118 Uiso 1 1 calc R U . . .
C538 C 0.5257(8) 0.2110(7) 1.1549(8) 0.107(6) Uani 1 1 d D U . . .
H53R H 0.514859 0.208222 1.131789 0.128 Uiso 1 1 calc R U . . .
H53S H 0.509385 0.191695 1.167805 0.128 Uiso 1 1 calc R U . . .
C539 C 0.5838(8) 0.2082(8) 1.1592(8) 0.109(7) Uani 1 1 d D U . . .
H53T H 0.599127 0.229894 1.148820 0.131 Uiso 1 1 calc R U . . .
H53U H 0.593490 0.208738 1.182677 0.131 Uiso 1 1 calc R U . . .
C540 C 0.6035(13) 0.1719(8) 1.1437(8) 0.124(9) Uani 1 1 d D U . . .
H54A H 0.639815 0.170916 1.146778 0.187 Uiso 1 1 calc R U . . .
H54B H 0.588778 0.150467 1.154276 0.187 Uiso 1 1 calc R U . . .
H54C H 0.594409 0.171602 1.120451 0.187 Uiso 1 1 calc R U . . .
C541 C 0.4360(9) 0.2522(6) 1.1306(7) 0.090(5) Uani 1 1 d D U . . .
H54D H 0.433906 0.225010 1.128096 0.108 Uiso 1 1 calc R U . . .
H54E H 0.401469 0.261734 1.129722 0.108 Uiso 1 1 calc R U . . .
C542 C 0.4604(9) 0.2667(7) 1.1022(5) 0.095(6) Uani 1 1 d D U . . .
H54F H 0.465457 0.293636 1.105199 0.114 Uiso 1 1 calc R U . . .
H54G H 0.493597 0.255089 1.101222 0.114 Uiso 1 1 calc R U . . .
C543 C 0.4338(10) 0.2607(7) 1.0713(6) 0.097(6) Uani 1 1 d D U . . .
H54H H 0.400563 0.272177 1.073019 0.116 Uiso 1 1 calc R U . . .
H54I H 0.428392 0.233733 1.069134 0.116 Uiso 1 1 calc R U . . .
C544 C 0.4538(12) 0.2736(8) 1.0407(7) 0.118(9) Uani 1 1 d D U . . .
H54J H 0.430703 0.267093 1.022555 0.177 Uiso 1 1 calc R U . . .
H54K H 0.458048 0.300574 1.041420 0.177 Uiso 1 1 calc R U . . .
H54L H 0.486078 0.261853 1.037508 0.177 Uiso 1 1 calc R U . . .
C545 C 0.4528(10) 0.3032(6) 1.1711(7) 0.101(5) Uani 1 1 d D U . . .
H54M H 0.472452 0.316729 1.155060 0.121 Uiso 1 1 calc R U . . .
H54N H 0.417447 0.310172 1.167363 0.121 Uiso 1 1 calc R U . . .
C546 C 0.4702(11) 0.3148(6) 1.2055(7) 0.108(6) Uani 1 1 d D U . . .
H54O H 0.451127 0.300790 1.221488 0.129 Uiso 1 1 calc R U . . .
H54P H 0.505778 0.308315 1.208999 0.129 Uiso 1 1 calc R U . . .
C547 C 0.4635(11) 0.3562(7) 1.2114(9) 0.123(7) Uani 1 1 d D U . . .
H54Q H 0.477739 0.370389 1.193386 0.148 Uiso 1 1 calc R U . . .
H54R H 0.481254 0.363427 1.231914 0.148 Uiso 1 1 calc R U . . .
C548 C 0.4076(14) 0.3648(12) 1.2133(12) 0.182(13) Uani 1 1 d D U . . .
H54S H 0.403091 0.391393 1.217038 0.273 Uiso 1 1 calc R U . . .
H54T H 0.390281 0.357782 1.192793 0.273 Uiso 1 1 calc R U . . .
H54U H 0.393786 0.350839 1.231217 0.273 Uiso 1 1 calc R U . . .
N549 N 0.7428(6) 0.6132(5) 0.9322(5) 0.072(5) Uani 1 1 d . . . . .
C550 C 0.7816(8) 0.6329(7) 0.9546(7) 0.092(6) Uani 1 1 d D U . . .
H55A H 0.792437 0.615759 0.972315 0.111 Uiso 1 1 calc R U . . .
H55B H 0.811121 0.638804 0.941975 0.111 Uiso 1 1 calc R U . . .
C551 C 0.7625(10) 0.6686(8) 0.9697(7) 0.106(6) Uani 1 1 d D U . . .
H55C H 0.728974 0.664872 0.978209 0.127 Uiso 1 1 calc R U . . .
H55D H 0.761004 0.688854 0.953544 0.127 Uiso 1 1 calc R U . . .
C552 C 0.8006(10) 0.6775(9) 0.9976(6) 0.111(7) Uani 1 1 d D U . . .
H55E H 0.834385 0.673755 0.989428 0.134 Uiso 1 1 calc R U . . .
H55F H 0.797476 0.704027 1.003091 0.134 Uiso 1 1 calc R U . . .
C553 C 0.7966(11) 0.6550(9) 1.0290(8) 0.132(10) Uani 1 1 d D U . . .
H55G H 0.822589 0.662975 1.044891 0.199 Uiso 1 1 calc R U . . .
H55H H 0.763880 0.658992 1.037983 0.199 Uiso 1 1 calc R U . . .
H55I H 0.800917 0.628615 1.024273 0.199 Uiso 1 1 calc R U . . .
C554 C 0.7699(8) 0.5846(6) 0.9120(6) 0.081(6) Uani 1 1 d D U . . .
H55J H 0.793428 0.597617 0.898034 0.097 Uiso 1 1 calc R U . . .
H55K H 0.789595 0.568128 0.926792 0.097 Uiso 1 1 calc R U . . .
C555 C 0.7367(8) 0.5620(6) 0.8914(6) 0.080(5) Uani 1 1 d D U . . .
H55L H 0.720994 0.577378 0.873966 0.096 Uiso 1 1 calc R U . . .
H55M H 0.710101 0.551403 0.904525 0.096 Uiso 1 1 calc R U . . .
C556 C 0.7661(9) 0.5320(6) 0.8772(6) 0.092(6) Uani 1 1 d D U . . .
H55N H 0.745659 0.519428 0.859935 0.110 Uiso 1 1 calc R U . . .
H55P H 0.795589 0.542695 0.867076 0.110 Uiso 1 1 calc R U . . .
C557 C 0.7821(8) 0.5050(7) 0.9018(6) 0.089(7) Uani 1 1 d D U . . .
H55Q H 0.801472 0.485488 0.891685 0.133 Uiso 1 1 calc R U . . .
H55R H 0.802790 0.517364 0.918707 0.133 Uiso 1 1 calc R U . . .
H55S H 0.752908 0.494121 0.911573 0.133 Uiso 1 1 calc R U . . .
C558 C 0.7120(9) 0.6406(6) 0.9106(7) 0.086(8) Uani 1 1 d D . . . .
H55T H 0.685400 0.626550 0.898706 0.103 Uiso 1 1 calc R U . . .
H55U H 0.695720 0.658562 0.924877 0.103 Uiso 1 1 calc R U . . .
C559 C 0.7411(10) 0.6614(7) 0.8866(7) 0.104(9) Uani 1 1 d D . . . .
H55V H 0.752003 0.644111 0.869634 0.125 Uiso 1 1 calc R U . . .
H55W H 0.771192 0.671868 0.897715 0.125 Uiso 1 1 calc R U . . .
C560 C 0.7118(10) 0.6923(6) 0.8706(8) 0.102(9) Uani 1 1 d D . . . .
H56A H 0.729990 0.701351 0.851711 0.122 Uiso 1 1 calc R U . . .
H56B H 0.679454 0.682339 0.862191 0.122 Uiso 1 1 calc R U . . .
C561 C 0.7022(10) 0.7244(7) 0.8926(8) 0.112(10) Uani 1 1 d D . . . .
H56C H 0.682993 0.743330 0.880545 0.168 Uiso 1 1 calc R U . . .
H56D H 0.683344 0.715875 0.911068 0.168 Uiso 1 1 calc R U . . .
H56E H 0.733948 0.734913 0.900574 0.168 Uiso 1 1 calc R U . . .
C562 C 0.7067(10) 0.5946(7) 0.9556(7) 0.101(7) Uani 1 1 d D U . . .
H56F H 0.695082 0.613562 0.970924 0.121 Uiso 1 1 calc R U . . .
H56G H 0.677276 0.585613 0.942723 0.121 Uiso 1 1 calc R U . . .
C563 C 0.7283(11) 0.5632(7) 0.9746(7) 0.111(7) Uani 1 1 d D U . . .
H56H H 0.729385 0.540757 0.960905 0.133 Uiso 1 1 calc R U . . .
H56I H 0.762539 0.569220 0.982545 0.133 Uiso 1 1 calc R U . . .
C564 C 0.6962(12) 0.5569(9) 1.0023(7) 0.120(7) Uani 1 1 d D U . . .
H56J H 0.662209 0.565492 0.996191 0.144 Uiso 1 1 calc R U . . .
H56K H 0.694389 0.529881 1.006333 0.144 Uiso 1 1 calc R U . . .
C565 C 0.7125(14) 0.5751(11) 1.0326(8) 0.154(11) Uani 1 1 d D U . . .
H56L H 0.689114 0.569382 1.049592 0.232 Uiso 1 1 calc R U . . .
H56M H 0.745734 0.566274 1.039405 0.232 Uiso 1 1 calc R U . . .
H56N H 0.713483 0.601964 1.029241 0.232 Uiso 1 1 calc R U . . .
N566 N 0.9457(6) 0.3565(5) 1.0678(4) 0.070(5) Uani 1 1 d D . . . .
C567 C 0.9500(8) 0.3200(6) 1.0905(8) 0.096(7) Uani 1 1 d D U . . .
H56O H 0.980412 0.306144 1.085448 0.116 Uiso 1 1 calc R U . . .
H56P H 0.952966 0.327639 1.113632 0.116 Uiso 1 1 calc R U . . .
C568 C 0.9050(8) 0.2948(6) 1.0856(8) 0.102(6) Uani 1 1 d D U . . .
H56Q H 0.874654 0.308219 1.091646 0.123 Uiso 1 1 calc R U . . .
H56R H 0.901038 0.287990 1.062315 0.123 Uiso 1 1 calc R U . . .
C569 C 0.9101(9) 0.2606(6) 1.1054(8) 0.105(7) Uani 1 1 d D U . . .
H56S H 0.916117 0.267292 1.128532 0.125 Uiso 1 1 calc R U . . .
H56T H 0.939084 0.246201 1.098340 0.125 Uiso 1 1 calc R U . . .
C570 C 0.8644(10) 0.2375(8) 1.1018(10) 0.133(10) Uani 1 1 d D U . . .
H57A H 0.868478 0.215093 1.115039 0.200 Uiso 1 1 calc R U . . .
H57B H 0.835795 0.251659 1.109070 0.200 Uiso 1 1 calc R U . . .
H57C H 0.858728 0.230597 1.078922 0.200 Uiso 1 1 calc R U . . .
C571 C 0.9027(8) 0.3791(8) 1.0791(6) 0.091(7) Uani 1 1 d D U . . .
H57D H 0.871874 0.364241 1.076327 0.109 Uiso 1 1 calc R U . . .
H57E H 0.898836 0.401277 1.065150 0.109 Uiso 1 1 calc R U . . .
C572 C 0.9083(10) 0.3914(9) 1.1142(7) 0.115(7) Uani 1 1 d D U . . .
H57F H 0.943981 0.395599 1.119812 0.138 Uiso 1 1 calc R U . . .
H57G H 0.896557 0.371315 1.128402 0.138 Uiso 1 1 calc R U . . .
C573 C 0.8791(10) 0.4269(10) 1.1211(9) 0.135(8) Uani 1 1 d D U . . .
H57H H 0.886112 0.435324 1.143708 0.162 Uiso 1 1 calc R U . . .
H57I H 0.888550 0.446928 1.106075 0.162 Uiso 1 1 calc R U . . .
C574 C 0.8243(12) 0.4172(12) 1.1158(9) 0.223(15) Uani 1 1 d D U . . .
H57J H 0.804032 0.439129 1.119928 0.334 Uiso 1 1 calc R U . . .
H57K H 0.818075 0.408928 1.093371 0.334 Uiso 1 1 calc R U . . .
H57L H 0.815649 0.397384 1.130811 0.334 Uiso 1 1 calc DR U . . .
C575 C 0.9322(8) 0.3475(7) 1.0332(6) 0.084(6) Uani 1 1 d D U . . .
H57M H 0.931200 0.370639 1.020332 0.101 Uiso 1 1 calc R U . . .
H57N H 0.898526 0.336460 1.031920 0.101 Uiso 1 1 calc R U . . .
C576 C 0.9695(9) 0.3200(7) 1.0178(5) 0.091(6) Uani 1 1 d D U . . .
H57P H 1.002332 0.331935 1.015693 0.109 Uiso 1 1 calc R U . . .
H57Q H 0.973881 0.297685 1.031584 0.109 Uiso 1 1 calc R U . . .
C577 C 0.9469(9) 0.3093(8) 0.9837(6) 0.102(6) Uani 1 1 d D U . . .
H57R H 0.935805 0.332252 0.972474 0.123 Uiso 1 1 calc R U . . .
H57S H 0.973700 0.298426 0.970904 0.123 Uiso 1 1 calc R U . . .
C578 C 0.9025(10) 0.2817(9) 0.9828(8) 0.126(10) Uani 1 1 d D U . . .
H57T H 0.891509 0.277064 0.960120 0.189 Uiso 1 1 calc R U . . .
H57U H 0.912985 0.258304 0.992994 0.189 Uiso 1 1 calc R U . . .
H57V H 0.874950 0.292255 0.994570 0.189 Uiso 1 1 calc R U . . .
C579 C 0.9920(8) 0.3751(7) 1.0717(8) 0.095(7) Uani 1 1 d D U . . .
H57W H 1.017789 0.360028 1.061396 0.114 Uiso 1 1 calc R U . . .
H57X H 1.001111 0.376556 1.095262 0.114 Uiso 1 1 calc R U . . .
C580 C 0.9929(10) 0.4142(7) 1.0574(9) 0.117(7) Uani 1 1 d D U . . .
H58A H 0.990698 0.412210 1.033435 0.140 Uiso 1 1 calc R U . . .
H58B H 0.962987 0.427565 1.064248 0.140 Uiso 1 1 calc R U . . .
C581 C 1.0382(10) 0.4371(10) 1.0670(9) 0.133(8) Uani 1 1 d D U . . .
H58C H 1.022944 0.460989 1.072939 0.159 Uiso 1 1 calc R U . . .
H58D H 1.052680 0.441776 1.045643 0.159 Uiso 1 1 calc R U . . .
C582 C 1.0848(14) 0.4364(9) 1.0897(11) 0.197(14) Uani 1 1 d D U . . .
H58E H 1.103969 0.459156 1.086831 0.295 Uiso 1 1 calc R U . . .
H58F H 1.074980 0.434571 1.112291 0.295 Uiso 1 1 calc R U . . .
H58G H 1.105342 0.414953 1.084420 0.295 Uiso 1 1 calc DR U . . .
N583 N 0.5620(7) 0.3087(6) 0.6647(5) 0.096(5) Uani 1 1 d D U . . .
C584 C 0.5081(8) 0.3173(7) 0.6675(7) 0.096(5) Uani 1 1 d D U . . .
H58H H 0.500038 0.313925 0.690617 0.115 Uiso 1 1 calc R U . . .
H58I H 0.488991 0.298377 0.654875 0.115 Uiso 1 1 calc R U . . .
C585 C 0.4883(9) 0.3553(7) 0.6568(7) 0.099(6) Uani 1 1 d D U . . .
H58J H 0.495121 0.359240 0.633607 0.118 Uiso 1 1 calc R U . . .
H58K H 0.505869 0.374812 0.669654 0.118 Uiso 1 1 calc R U . . .
C586 C 0.4322(9) 0.3583(8) 0.6615(7) 0.108(6) Uani 1 1 d D U . . .
H58L H 0.425597 0.358490 0.685011 0.130 Uiso 1 1 calc R U . . .
H58M H 0.414895 0.336707 0.651478 0.130 Uiso 1 1 calc R U . . .
C587 C 0.4126(12) 0.3943(8) 0.6456(8) 0.119(8) Uani 1 1 d D U . . .
H58N H 0.376771 0.396324 0.648485 0.178 Uiso 1 1 calc R U . . .
H58O H 0.429661 0.415524 0.655719 0.178 Uiso 1 1 calc R U . . .
H58P H 0.418988 0.393800 0.622277 0.178 Uiso 1 1 calc R U . . .
C588 C 0.5883(9) 0.3321(7) 0.6903(7) 0.101(6) Uani 1 1 d D U . . .
H58Q H 0.575188 0.325498 0.711658 0.121 Uiso 1 1 calc R U . . .
H58R H 0.579526 0.358362 0.686053 0.121 Uiso 1 1 calc R U . . .
C589 C 0.6453(9) 0.3291(8) 0.6930(7) 0.101(6) Uani 1 1 d D U . . .
H58S H 0.656060 0.302979 0.694589 0.122 Uiso 1 1 calc R U . . .
H58T H 0.660627 0.340712 0.673981 0.122 Uiso 1 1 calc R U . . .
C590 C 0.6588(11) 0.3502(10) 0.7240(7) 0.124(7) Uani 1 1 d D U . . .
H59A H 0.640829 0.374057 0.724562 0.149 Uiso 1 1 calc R U . . .
H59B H 0.650364 0.335459 0.743355 0.149 Uiso 1 1 calc R U . . .
C591 C 0.7139(12) 0.3564(10) 0.7234(8) 0.131(8) Uani 1 1 d D U . . .
H59C H 0.725239 0.369933 0.742908 0.197 Uiso 1 1 calc R U . . .
H59D H 0.731017 0.332442 0.722693 0.197 Uiso 1 1 calc R U . . .
H59E H 0.721539 0.370807 0.704012 0.197 Uiso 1 1 calc R U . . .
C592 C 0.5801(11) 0.3181(8) 0.6312(6) 0.108(9) Uani 1 1 d D . . . .
H59F H 0.614834 0.309352 0.629742 0.130 Uiso 1 1 calc R U . . .
H59G H 0.580413 0.345394 0.628701 0.130 Uiso 1 1 calc R U . . .
C593 C 0.5484(10) 0.3012(8) 0.6023(5) 0.100(9) Uani 1 1 d D . . . .
H59H H 0.545092 0.274107 0.605014 0.120 Uiso 1 1 calc R U . . .
H59I H 0.514797 0.312369 0.601052 0.120 Uiso 1 1 calc R U . . .
C594 C 0.5770(12) 0.3104(9) 0.5714(5) 0.107(9) Uani 1 1 d D . . . .
H59J H 0.610107 0.298323 0.572535 0.129 Uiso 1 1 calc R U . . .
H59K H 0.581923 0.337440 0.569632 0.129 Uiso 1 1 calc R U . . .
C595 C 0.5455(11) 0.2957(9) 0.5409(7) 0.113(10) Uani 1 1 d D . . . .
H59L H 0.563073 0.301206 0.521062 0.169 Uiso 1 1 calc R U . . .
H59M H 0.541053 0.268843 0.542802 0.169 Uiso 1 1 calc R U . . .
H59N H 0.512966 0.307826 0.539909 0.169 Uiso 1 1 calc R U . . .
C596 C 0.5702(13) 0.2683(6) 0.6707(8) 0.129(7) Uani 1 1 d D U . . .
H59P H 0.603989 0.261926 0.663906 0.155 Uiso 1 1 calc R U . . .
H59Q H 0.546269 0.254384 0.656486 0.155 Uiso 1 1 calc R U . . .
C597 C 0.5651(17) 0.2547(10) 0.7050(8) 0.164(8) Uani 1 1 d D U . . .
H59R H 0.531922 0.260875 0.712977 0.197 Uiso 1 1 calc R U . . .
H59S H 0.590905 0.265937 0.719756 0.197 Uiso 1 1 calc R U . . .
C598 C 0.5720(15) 0.2134(11) 0.7029(12) 0.185(10) Uani 1 1 d D U . . .
H59T H 0.547815 0.199612 0.715699 0.222 Uiso 1 1 calc R U . . .
H59U H 0.570954 0.204363 0.680142 0.222 Uiso 1 1 calc R U . . .
C599 C 0.6236(15) 0.2127(14) 0.7182(12) 0.201(11) Uani 1 1 d D U . . .
H59V H 0.635639 0.187130 0.719241 0.302 Uiso 1 1 calc R U . . .
H59W H 0.645764 0.227619 0.705179 0.302 Uiso 1 1 calc R U . . .
H59X H 0.622941 0.222933 0.740251 0.302 Uiso 1 1 calc R U . . .
N600 N 0.9378(8) 0.7133(8) 0.4330(7) 0.115(8) Uani 1 1 d . . . . .
C601 C 0.9879(10) 0.6915(8) 0.4263(10) 0.135(9) Uani 1 1 d D U . . .
H60D H 0.990762 0.688493 0.402570 0.163 Uiso 1 1 calc R U . . .
H60E H 1.016553 0.706473 0.434485 0.163 Uiso 1 1 calc R U . . .
C602 C 0.9908(9) 0.6542(8) 0.4419(11) 0.144(9) Uani 1 1 d D U . . .
H60F H 0.999314 0.656812 0.465427 0.173 Uiso 1 1 calc DR U . . .
H60G H 0.958145 0.641612 0.439454 0.173 Uiso 1 1 calc DR U . . .
C603 C 1.0292(11) 0.6321(8) 0.4262(11) 0.152(9) Uani 1 1 d D U . . .
H60H H 1.021796 0.630327 0.402463 0.182 Uiso 1 1 calc R U . . .
H60I H 1.062384 0.643634 0.429771 0.182 Uiso 1 1 calc R U . . .
C604 C 1.0281(11) 0.5955(9) 0.4412(11) 0.153(10) Uani 1 1 d D U . . .
H60J H 1.053082 0.579556 0.431580 0.229 Uiso 1 1 calc R U . . .
H60K H 1.035407 0.597745 0.464635 0.229 Uiso 1 1 calc R U . . .
H60L H 0.995035 0.584508 0.437472 0.229 Uiso 1 1 calc R U . . .
C605 C 0.9400(13) 0.7511(10) 0.4093(11) 0.146(10) Uani 1 1 d D U . . .
H60M H 0.970699 0.765417 0.414471 0.176 Uiso 1 1 calc R U . . .
H60N H 0.939843 0.743878 0.386055 0.176 Uiso 1 1 calc R U . . .
C606 C 0.8946(14) 0.7740(9) 0.4159(11) 0.152(9) Uani 1 1 d D U . . .
H60O H 0.863975 0.760279 0.409460 0.182 Uiso 1 1 calc R U . . .
H60P H 0.893722 0.779903 0.439413 0.182 Uiso 1 1 calc R U . . .
C607 C 0.8981(14) 0.8090(9) 0.3964(11) 0.151(9) Uani 1 1 d D U . . .
H60Q H 0.931491 0.820248 0.399835 0.181 Uiso 1 1 calc R U . . .
H60R H 0.892873 0.803509 0.372930 0.181 Uiso 1 1 calc R U . . .
C608 C 0.8589(13) 0.8353(10) 0.4072(10) 0.148(10) Uani 1 1 d D U . . .
H60S H 0.860538 0.858338 0.394759 0.222 Uiso 1 1 calc R U . . .
H60T H 0.826008 0.824013 0.403623 0.222 Uiso 1 1 calc R U . . .
H60U H 0.864490 0.840693 0.430433 0.222 Uiso 1 1 calc R U . . .
C609 C 0.9309(10) 0.7213(10) 0.4690(7) 0.116(8) Uani 1 1 d D U . . .
H60V H 0.930226 0.697658 0.481046 0.139 Uiso 1 1 calc R U . . .
H60W H 0.898419 0.733753 0.471433 0.139 Uiso 1 1 calc R U . . .
C610 C 0.9731(12) 0.7463(10) 0.4840(7) 0.133(8) Uani 1 1 d D U . . .
H61A H 1.004596 0.732346 0.486699 0.159 Uiso 1 1 calc R U . . .
H61B H 0.978607 0.768185 0.470053 0.159 Uiso 1 1 calc R U . . .
C611 C 0.9537(12) 0.7582(10) 0.5175(8) 0.142(8) Uani 1 1 d D U . . .
H61C H 0.982204 0.768579 0.530474 0.170 Uiso 1 1 calc R U . . .
H61D H 0.942824 0.735638 0.528764 0.170 Uiso 1 1 calc R U . . .
C612 C 0.9103(13) 0.7869(11) 0.5179(9) 0.147(10) Uani 1 1 d D U . . .
H61E H 0.901940 0.791896 0.540434 0.221 Uiso 1 1 calc R U . . .
H61F H 0.920710 0.810005 0.507629 0.221 Uiso 1 1 calc R U . . .
H61G H 0.881150 0.776913 0.505911 0.221 Uiso 1 1 calc R U . . .
C613 C 0.8912(10) 0.6915(9) 0.4208(8) 0.130(9) Uani 1 1 d D U . . .
H61H H 0.889500 0.667807 0.432874 0.156 Uiso 1 1 calc DR U . . .
H61I H 0.860988 0.705954 0.425244 0.156 Uiso 1 1 calc DR U . . .
C614 C 0.8927(15) 0.6836(11) 0.3845(8) 0.150(8) Uani 1 1 d D U . . .
H61J H 0.927610 0.680798 0.378162 0.179 Uiso 1 1 calc R U . . .
H61K H 0.877686 0.704484 0.372024 0.179 Uiso 1 1 calc R U . . .
C615 C 0.8637(17) 0.6478(12) 0.3765(10) 0.175(9) Uani 1 1 d D U . . .
H61L H 0.830804 0.651043 0.386046 0.210 Uiso 1 1 calc R U . . .
H61M H 0.880814 0.628067 0.389331 0.210 Uiso 1 1 calc R U . . .
C616 C 0.8528(18) 0.6309(14) 0.3425(11) 0.191(11) Uani 1 1 d D U . . .
H61N H 0.833592 0.608036 0.344639 0.287 Uiso 1 1 calc R U . . .
H61P H 0.833646 0.648587 0.328983 0.287 Uiso 1 1 calc R U . . .
H61Q H 0.884229 0.625348 0.332306 0.287 Uiso 1 1 calc R U . . .
N617 N 0.7520(8) 0.4541(7) 0.5635(5) 0.092(6) Uani 1 1 d . . . . .
C618 C 0.7811(9) 0.4841(7) 0.5837(7) 0.096(7) Uani 1 1 d D U . . .
H61R H 0.809188 0.471580 0.595428 0.115 Uiso 1 1 calc R U . . .
H61S H 0.795561 0.501532 0.568159 0.115 Uiso 1 1 calc R U . . .
C619 C 0.7551(9) 0.5061(7) 0.6075(7) 0.099(6) Uani 1 1 d D U . . .
H61T H 0.722605 0.514221 0.597944 0.119 Uiso 1 1 calc R U . . .
H61U H 0.748885 0.490690 0.626814 0.119 Uiso 1 1 calc R U . . .
C620 C 0.7843(8) 0.5385(7) 0.6175(8) 0.099(6) Uani 1 1 d D U . . .
H62A H 0.817359 0.529779 0.625778 0.119 Uiso 1 1 calc R U . . .
H62B H 0.767865 0.550320 0.635871 0.119 Uiso 1 1 calc R U . . .
C621 C 0.7921(10) 0.5668(9) 0.5928(9) 0.128(10) Uani 1 1 d D U . . .
H62C H 0.812162 0.586972 0.602422 0.193 Uiso 1 1 calc R U . . .
H62D H 0.809604 0.555875 0.574712 0.193 Uiso 1 1 calc R U . . .
H62E H 0.759919 0.576495 0.584844 0.193 Uiso 1 1 calc R U . . .
C622 C 0.7108(12) 0.4765(10) 0.5408(9) 0.135(9) Uani 1 1 d D U . . .
H62F H 0.693535 0.458347 0.526256 0.162 Uiso 1 1 calc R U . . .
H62G H 0.685638 0.486842 0.555168 0.162 Uiso 1 1 calc R U . . .
C623 C 0.7291(12) 0.5069(9) 0.5204(8) 0.136(8) Uani 1 1 d D U . . .
H62H H 0.733973 0.529375 0.534014 0.163 Uiso 1 1 calc R U . . .
H62I H 0.761780 0.499940 0.512046 0.163 Uiso 1 1 calc DR U . . .
C624 C 0.6949(13) 0.5153(12) 0.4933(8) 0.150(9) Uani 1 1 d D U . . .
H62J H 0.703090 0.539956 0.484339 0.180 Uiso 1 1 calc R U . . .
H62K H 0.660595 0.516471 0.501046 0.180 Uiso 1 1 calc R U . . .
C625 C 0.6971(13) 0.4878(13) 0.4676(10) 0.172(13) Uani 1 1 d D U . . .
H62L H 0.673590 0.494368 0.449735 0.257 Uiso 1 1 calc R U . . .
H62M H 0.730875 0.486906 0.459521 0.257 Uiso 1 1 calc R U . . .
H62N H 0.688399 0.463433 0.476221 0.257 Uiso 1 1 calc R U . . .
C626 C 0.7892(9) 0.4348(7) 0.5420(7) 0.102(7) Uani 1 1 d D U . . .
H62P H 0.800269 0.452394 0.525341 0.123 Uiso 1 1 calc DR U . . .
H62Q H 0.818690 0.427151 0.555487 0.123 Uiso 1 1 calc DR U . . .
C627 C 0.7660(9) 0.4012(8) 0.5255(7) 0.104(6) Uani 1 1 d D U . . .
H62R H 0.731988 0.407151 0.516992 0.125 Uiso 1 1 calc R U . . .
H62S H 0.763717 0.380637 0.541290 0.125 Uiso 1 1 calc R U . . .
C628 C 0.7989(9) 0.3896(9) 0.4972(6) 0.114(7) Uani 1 1 d D U . . .
H62T H 0.833951 0.387525 0.505335 0.136 Uiso 1 1 calc R U . . .
H62U H 0.788168 0.364969 0.488981 0.136 Uiso 1 1 calc R U . . .
C629 C 0.7951(10) 0.4181(10) 0.4694(8) 0.137(10) Uani 1 1 d D U . . .
H62V H 0.816177 0.410187 0.451770 0.205 Uiso 1 1 calc R U . . .
H62W H 0.760490 0.419784 0.461149 0.205 Uiso 1 1 calc R U . . .
H62X H 0.806212 0.442310 0.477481 0.205 Uiso 1 1 calc R U . . .
C630 C 0.7273(10) 0.4284(8) 0.5849(8) 0.107(7) Uani 1 1 d D U . . .
H63A H 0.708951 0.410005 0.571216 0.128 Uiso 1 1 calc R U . . .
H63B H 0.702476 0.442399 0.597059 0.128 Uiso 1 1 calc R U . . .
C631 C 0.7610(10) 0.4076(8) 0.6094(7) 0.109(7) Uani 1 1 d D U . . .
H63C H 0.775221 0.425277 0.625557 0.130 Uiso 1 1 calc R U . . .
H63D H 0.788924 0.396348 0.597854 0.130 Uiso 1 1 calc R U . . .
C632 C 0.7328(10) 0.3767(7) 0.6272(8) 0.112(7) Uani 1 1 d D U . . .
H63E H 0.754203 0.368322 0.645921 0.135 Uiso 1 1 calc R U . . .
H63F H 0.702628 0.387849 0.636127 0.135 Uiso 1 1 calc R U . . .
C633 C 0.7169(10) 0.3426(8) 0.6074(8) 0.114(9) Uani 1 1 d D U . . .
H63G H 0.699566 0.325256 0.621341 0.170 Uiso 1 1 calc R U . . .
H63H H 0.694627 0.350131 0.589200 0.170 Uiso 1 1 calc R U . . .
H63I H 0.746405 0.330528 0.599033 0.170 Uiso 1 1 calc R U . . .
N634 N 0.5563(6) 0.2019(7) 0.4359(6) 0.107(8) Uani 1 1 d D . . . .
C635 C 0.5074(11) 0.2207(10) 0.4313(10) 0.148(9) Uani 1 1 d D U . . .
H63J H 0.481502 0.204435 0.440066 0.178 Uiso 1 1 calc R U . . .
H63K H 0.499902 0.223436 0.407683 0.178 Uiso 1 1 calc R U . . .
C636 C 0.5031(14) 0.2587(9) 0.4471(10) 0.151(8) Uani 1 1 d D U . . .
H63L H 0.535314 0.271767 0.446284 0.181 Uiso 1 1 calc R U . . .
H63M H 0.494982 0.255685 0.470182 0.181 Uiso 1 1 calc R U . . .
C637 C 0.4621(15) 0.2819(10) 0.4293(11) 0.158(9) Uani 1 1 d D U . . .
H63N H 0.468373 0.283264 0.405787 0.189 Uiso 1 1 calc R U . . .
H63O H 0.429166 0.270348 0.431930 0.189 Uiso 1 1 calc R U . . .
C638 C 0.4631(15) 0.3210(11) 0.4442(11) 0.159(10) Uani 1 1 d D U . . .
H63P H 0.437361 0.336253 0.433299 0.239 Uiso 1 1 calc R U . . .
H63Q H 0.456711 0.319340 0.467447 0.239 Uiso 1 1 calc R U . . .
H63R H 0.495775 0.332209 0.441400 0.239 Uiso 1 1 calc R U . . .
C639 C 0.5656(11) 0.1971(10) 0.4722(6) 0.118(8) Uani 1 1 d D U . . .
H63S H 0.563997 0.221845 0.482510 0.141 Uiso 1 1 calc R U . . .
H63T H 0.599887 0.187692 0.476052 0.141 Uiso 1 1 calc R U . . .
C640 C 0.5298(13) 0.1712(10) 0.4893(7) 0.135(7) Uani 1 1 d D U . . .
H64A H 0.527812 0.147201 0.477686 0.162 Uiso 1 1 calc R U . . .
H64B H 0.496070 0.182232 0.488738 0.162 Uiso 1 1 calc R U . . .
C641 C 0.5476(13) 0.1647(10) 0.5249(8) 0.140(8) Uani 1 1 d D U . . .
H64C H 0.519385 0.157549 0.538241 0.168 Uiso 1 1 calc R U . . .
H64D H 0.562970 0.187464 0.534178 0.168 Uiso 1 1 calc R U . . .
C642 C 0.5863(13) 0.1332(10) 0.5243(9) 0.141(9) Uani 1 1 d D U . . .
H64E H 0.598811 0.127972 0.546509 0.211 Uiso 1 1 calc R U . . .
H64F H 0.570559 0.110855 0.515017 0.211 Uiso 1 1 calc R U . . .
H64G H 0.613926 0.140620 0.510975 0.211 Uiso 1 1 calc R U . . .
C643 C 0.5981(10) 0.2225(11) 0.4222(8) 0.139(10) Uani 1 1 d D U . . .
H64H H 0.603164 0.245558 0.434909 0.167 Uiso 1 1 calc R U . . .
H64I H 0.628644 0.207412 0.425320 0.167 Uiso 1 1 calc R U . . .
C644 C 0.5923(11) 0.2323(12) 0.3877(8) 0.147(9) Uani 1 1 d D U . . .
H64J H 0.602531 0.211202 0.374175 0.177 Uiso 1 1 calc R U . . .
H64K H 0.556851 0.237739 0.382134 0.177 Uiso 1 1 calc R U . . .
C645 C 0.6223(13) 0.2645(12) 0.3806(9) 0.164(10) Uani 1 1 d D U . . .
H64L H 0.612478 0.284905 0.395095 0.197 Uiso 1 1 calc R U . . .
H64M H 0.657472 0.258479 0.386348 0.197 Uiso 1 1 calc R U . . .
C646 C 0.6198(14) 0.2782(14) 0.3475(9) 0.180(11) Uani 1 1 d D U . . .
H64N H 0.641495 0.299832 0.345819 0.270 Uiso 1 1 calc R U . . .
H64O H 0.630594 0.258769 0.332794 0.270 Uiso 1 1 calc R U . . .
H64P H 0.585429 0.285295 0.341573 0.270 Uiso 1 1 calc R U . . .
C647 C 0.5497(13) 0.1655(10) 0.4182(12) 0.191(14) Uani 1 1 d D U . . .
H64Q H 0.518618 0.153811 0.425087 0.229 Uiso 1 1 calc R U . . .
H64R H 0.545841 0.170604 0.394612 0.229 Uiso 1 1 calc R U . . .
C648 C 0.5913(14) 0.1389(12) 0.4237(13) 0.205(13) Uani 1 1 d D U . . .
H64S H 0.623060 0.151414 0.419314 0.246 Uiso 1 1 calc R U . . .
H64T H 0.592629 0.131227 0.446845 0.246 Uiso 1 1 calc R U . . .
C649 C 0.5860(14) 0.1063(14) 0.4033(14) 0.224(14) Uani 1 1 d D U . . .
H64U H 0.600755 0.084619 0.414840 0.269 Uiso 1 1 calc R U . . .
H64V H 0.604208 0.110042 0.383094 0.269 Uiso 1 1 calc R U . . .
C650 C 0.5313(14) 0.0987(14) 0.3946(9) 0.243(15) Uani 1 1 d D U . . .
H65A H 0.528430 0.076635 0.380862 0.364 Uiso 1 1 calc R U . . .
H65B H 0.513444 0.094629 0.414622 0.364 Uiso 1 1 calc R U . . .
H65C H 0.516892 0.120013 0.382927 0.364 Uiso 1 1 calc R U . . .
N651 N 1.0425(8) 0.1036(6) 0.3443(5) 0.103(7) Uani 1 1 d D . . . .
C652 C 1.0491(13) 0.1450(8) 0.3389(8) 0.120(8) Uani 1 1 d D U . . .
H65D H 1.038642 0.158008 0.358667 0.144 Uiso 1 1 calc R U . . .
H65E H 1.085076 0.149849 0.336917 0.144 Uiso 1 1 calc R U . . .
C653 C 1.0221(12) 0.1620(8) 0.3102(7) 0.133(7) Uani 1 1 d D U . . .
H65F H 1.022993 0.144646 0.291681 0.159 Uiso 1 1 calc DR U . . .
H65G H 0.986847 0.165619 0.315475 0.159 Uiso 1 1 calc DR U . . .
C654 C 1.0429(12) 0.1978(10) 0.3004(9) 0.140(8) Uani 1 1 d D U . . .
H65H H 1.035136 0.216065 0.317401 0.168 Uiso 1 1 calc R U . . .
H65I H 1.024312 0.205618 0.280268 0.168 Uiso 1 1 calc R U . . .
C655 C 1.0963(13) 0.2016(10) 0.2943(9) 0.146(9) Uani 1 1 d D U . . .
H65J H 1.103481 0.227133 0.287973 0.219 Uiso 1 1 calc R U . . .
H65K H 1.115972 0.195285 0.314068 0.219 Uiso 1 1 calc R U . . .
H65L H 1.105077 0.184768 0.276688 0.219 Uiso 1 1 calc R U . . .
C656 C 1.0632(10) 0.0970(8) 0.3799(6) 0.114(8) Uani 1 1 d D U . . .
H65M H 1.063880 0.069928 0.383739 0.137 Uiso 1 1 calc R U . . .
H65N H 1.098088 0.105679 0.381192 0.137 Uiso 1 1 calc R U . . .
C657 C 1.0363(11) 0.1149(9) 0.4083(6) 0.118(7) Uani 1 1 d D U . . .
H65P H 1.035724 0.142148 0.405852 0.142 Uiso 1 1 calc R U . . .
H65Q H 1.001544 0.105895 0.408650 0.142 Uiso 1 1 calc R U . . .
C658 C 1.0647(11) 0.1041(9) 0.4397(6) 0.119(7) Uani 1 1 d D U . . .
H65R H 1.067462 0.076760 0.440701 0.143 Uiso 1 1 calc R U . . .
H65S H 1.098848 0.114293 0.439287 0.143 Uiso 1 1 calc R U . . .
C659 C 1.0404(11) 0.1177(10) 0.4696(8) 0.127(8) Uani 1 1 d D U . . .
H65T H 1.060176 0.110013 0.488973 0.190 Uiso 1 1 calc R U . . .
H65U H 1.038277 0.144792 0.469021 0.190 Uiso 1 1 calc R U . . .
H65V H 1.006877 0.107242 0.470435 0.190 Uiso 1 1 calc R U . . .
C660 C 1.0599(12) 0.0794(10) 0.3175(6) 0.137(9) Uani 1 1 d D U . . .
H66A H 1.096645 0.081522 0.319210 0.164 Uiso 1 1 calc R U . . .
H66B H 1.052302 0.053984 0.324683 0.164 Uiso 1 1 calc R U . . .
C661 C 1.0482(10) 0.0791(9) 0.2828(6) 0.149(8) Uani 1 1 d D U . . .
H66C H 1.070026 0.059448 0.274499 0.179 Uiso 1 1 calc DR U . . .
H66D H 1.062480 0.102656 0.275072 0.179 Uiso 1 1 calc DR U . . .
C662 C 1.0024(11) 0.0751(8) 0.2629(6) 0.120(6) Uani 1 1 d D U . . .
H66E H 1.006145 0.051088 0.251718 0.144 Uiso 1 1 calc DR U . . .
H66F H 0.976366 0.071152 0.278868 0.144 Uiso 1 1 calc DR U . . .
C663 C 0.9793(8) 0.0991(6) 0.2385(4) 0.069(5) Uani 1 1 d D U . . .
H66G H 0.948396 0.087750 0.229937 0.103 Uiso 1 1 calc R U . . .
H66H H 0.971788 0.123113 0.248301 0.103 Uiso 1 1 calc R U . . .
H66I H 1.002000 0.102758 0.220757 0.103 Uiso 1 1 calc R U . . .
C664 C 0.9867(8) 0.0970(7) 0.3445(7) 0.112(8) Uani 1 1 d D U . . .
H66J H 0.972136 0.101790 0.322387 0.134 Uiso 1 1 calc DR U . . .
H66K H 0.971820 0.114852 0.359508 0.134 Uiso 1 1 calc R U . . .
C665 C 0.9725(9) 0.0559(8) 0.3552(9) 0.120(7) Uani 1 1 d D U . . .
H66L H 0.977725 0.052241 0.378906 0.144 Uiso 1 1 calc R U . . .
H66M H 0.991646 0.037042 0.343475 0.144 Uiso 1 1 calc R U . . .
C666 C 0.9141(10) 0.0549(9) 0.3443(10) 0.139(8) Uani 1 1 d D U . . .
H66N H 0.894975 0.074690 0.354799 0.166 Uiso 1 1 calc R U . . .
H66O H 0.908614 0.056342 0.320353 0.166 Uiso 1 1 calc R U . . .
C667 C 0.9020(14) 0.0154(9) 0.3580(10) 0.152(9) Uani 1 1 d D U . . .
H66P H 0.866831 0.009762 0.353448 0.228 Uiso 1 1 calc R U . . .
H66Q H 0.922643 -0.003087 0.347476 0.228 Uiso 1 1 calc R U . . .
H66R H 0.909173 0.015033 0.381493 0.228 Uiso 1 1 calc R U . . .
S1 S 0.8068(4) 0.4413(2) 1.0255(3) 0.141(4) Uani 1 1 d D U . . .
O668 O 0.8624(7) 0.4507(5) 1.0296(5) 0.110(6) Uani 1 1 d . U . . .
C669 C 0.7720(18) 0.4718(12) 1.0513(10) 0.20(2) Uani 1 1 d D U . . .
H66S H 0.736439 0.465935 1.048846 0.296 Uiso 1 1 calc R U . . .
H66T H 0.783176 0.468233 1.074067 0.296 Uiso 1 1 calc R U . . .
H66U H 0.777431 0.497568 1.045022 0.296 Uiso 1 1 calc R U . . .
C670 C 0.7908(15) 0.4659(10) 0.9877(8) 0.147(13) Uani 1 1 d D U . . .
H67A H 0.755395 0.462230 0.982001 0.220 Uiso 1 1 calc R U . . .
H67B H 0.797475 0.492367 0.990629 0.220 Uiso 1 1 calc R U . . .
H67C H 0.810789 0.456224 0.970244 0.220 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
P1 O4 1.505(12) . ?
P1 O1 1.523(16) . ?
P1 O2 1.523(13) . ?
P1 O3 1.582(15) . ?
O2 H2O 0.8400 . ?
O3 H3O 0.8400 . ?
P2 O6 1.467(16) . ?
P2 O8 1.536(12) . ?
P2 O5 1.579(13) . ?
P2 O7 1.594(14) . ?
O7 H7O 0.8400 . ?
O8 H8O 0.8400 . ?
P3 O10 1.431(15) . ?
P3 O11 1.530(15) . ?
P3 O12 1.570(14) . ?
P3 O9 1.597(14) . ?
O9 H9O 0.8400 . ?
O11 H11O 0.8400 . ?
P4 O17 1.496(12) . ?
P4 O16 1.556(17) . ?
P4 O14 1.559(12) . ?
P4 O15 1.568(16) . ?
O14 H14O 0.8400 . ?
O16 H16O 0.8400 . ?
P5 O19 1.394(15) . ?
P5 O18 1.548(13) . ?
P5 O21 1.585(14) . ?
P5 O20 1.604(14) . ?
O18 H18O 0.8400 . ?
O20 H20O 0.8400 . ?
P6 O25 1.477(13) . ?
P6 O23 1.533(11) . ?
P6 O24 1.590(15) . ?
P6 O22 1.602(15) . ?
O22 H22O 0.8400 . ?
O23 H23O 0.8400 . ?
P7 O29 1.442(16) . ?
P7 O27 1.510(14) . ?
P7 O26 1.541(12) . ?
P7 O30 1.562(13) . ?
O27 H27O 0.8400 . ?
O30 H30O 0.8400 . ?
P8 O34 1.469(13) . ?
P8 O32 1.531(12) . ?
P8 O33 1.543(15) . ?
P8 O31 1.584(16) . ?
O31 H31O 0.8400 . ?
O32 H32O 0.8400 . ?
P9 O35 1.492(14) . ?
P9 O37 1.540(14) . ?
P9 O36 1.554(17) . ?
P9 O38 1.562(14) . ?
O37 H37O 0.8400 . ?
O38 H38O 0.8400 . ?
P10 O41 1.501(16) . ?
P10 O39 1.505(18) . ?
P10 O42 1.550(16) . ?
P10 O40 1.580(16) . ?
O39 H39O 0.8400 . ?
O40 H40O 0.8400 . ?
P11 O46 1.465(17) . ?
P11 O47 1.543(13) . ?
P11 O44 1.556(16) . ?
P11 O45 1.559(18) . ?
O45 H45O 0.8400 . ?
O47 H47O 0.8400 . ?
P12 O51 1.471(16) . ?
P12 O50 1.515(14) . ?
P12 O49 1.516(15) . ?
P12 O48 1.567(15) . ?
O48 H48O 0.8400 . ?
O50 H50O 0.8400 . ?
P13 O52 1.476(17) . ?
P13 O53 1.520(15) . ?
P13 O54 1.569(14) . ?
P13 O55 1.604(18) . ?
O53 H53O 0.8400 . ?
O55 H55O 0.8400 . ?
P14 O60 1.498(16) . ?
P14 O56 1.531(15) . ?
P14 O57 1.545(15) . ?
P14 O59 1.597(16) . ?
O57 H57O 0.8400 . ?
O59 H59O 0.8400 . ?
P15 O63 1.493(18) . ?
P15 O62 1.538(15) . ?
P15 O61 1.560(19) . ?
P15 O64 1.564(16) . ?
O61 H61O 0.8400 . ?
O62 H62O 0.8400 . ?
P16 O67 1.505(17) . ?
P16 O68 1.538(14) . ?
P16 O65 1.540(17) . ?
P16 O66 1.592(16) . ?
O65 H65O 0.8400 . ?
O68 H68O 0.8400 . ?
O13 C13 1.16(2) . ?
O28 C28 1.22(4) . ?
O43 C43 1.25(3) . ?
O58 C58 1.27(3) . ?
N1 C5 1.35(3) . ?
N1 N2 1.38(2) . ?
N1 C59 1.41(3) . ?
N2 N3 1.33(4) . ?
N3 C4 1.33(3) . ?
N7 C8 1.35(3) . ?
N7 C6 1.40(3) . ?
N12 C8 1.32(3) . ?
N12 C13 1.34(3) . ?
N12 H12 0.8800 . ?
N16 C14 1.37(2) . ?
N16 C20 1.4200 . ?
N16 N17 1.4200 . ?
N17 N18 1.4200 . ?
N18 C19 1.4200 . ?
C19 C21 1.38(2) . ?
C19 C20 1.4200 . ?
C20 H20 0.9500 . ?
C21 N22 1.3900 . ?
C21 C26 1.3900 . ?
N22 C23 1.3900 . ?
C23 N27 1.33(2) . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N27 C28 1.39(2) . ?
N27 H27 0.8800 . ?
N31 C29 1.41(4) . ?
N31 N32 1.4200 . ?
N31 C35 1.4200 . ?
N32 N33 1.4200 . ?
N33 C34 1.4200 . ?
C34 C35 1.4200 . ?
C34 C36 1.43(3) . ?
C35 H35 0.9500 . ?
N37 C38 1.23(3) . ?
N37 C36 1.26(4) . ?
N42 C43 1.38(3) . ?
N42 C38 1.38(3) . ?
N42 H42 0.8800 . ?
N46 C44 1.38(2) . ?
N46 N47 1.4200 . ?
N46 C50 1.4200 . ?
N47 N48 1.4200 . ?
N48 C49 1.4200 . ?
C49 C51 1.37(3) . ?
C49 C50 1.4200 . ?
C50 H50 0.9500 . ?
N52 C53 1.30(3) . ?
N52 C51 1.39(3) . ?
N57 C58 1.31(3) . ?
N57 C53 1.41(3) . ?
N57 H57 0.8800 . ?
C4 C6 1.39(3) . ?
C4 C5 1.43(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.47(3) . ?
C8 C9 1.48(3) . ?
C9 C10 1.35(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.39(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C13 C14 1.55(2) . ?
C14 C15 1.46(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C28 C29 1.52(3) . ?
C29 C30 1.53(3) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C36 C41 1.46(4) . ?
C38 C39 1.43(3) . ?
C39 C40 1.33(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.36(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C43 C44 1.45(2) . ?
C44 C45 1.57(3) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 C56 1.33(3) . ?
C53 C54 1.40(4) . ?
C54 C55 1.38(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.41(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C58 C59 1.56(4) . ?
C59 C60 1.45(2) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O73 C73 1.25(2) . ?
O88 C88 1.29(3) . ?
O103 C103 1.24(3) . ?
O118 C118 1.24(3) . ?
N61 C65 1.34(3) . ?
N61 N62 1.39(3) . ?
N61 C119 1.50(4) . ?
N62 N63 1.23(3) . ?
N63 C64 1.33(3) . ?
N67 C68 1.29(3) . ?
N67 C66 1.30(3) . ?
N72 C68 1.403(18) . ?
N72 C73 1.437(19) . ?
N72 H72 0.8800 . ?
N76 C74 1.375(17) . ?
N76 N77 1.4200 . ?
N76 C80 1.4200 . ?
N77 N78 1.4200 . ?
N78 C79 1.4200 . ?
C79 C81 1.408(17) . ?
C79 C80 1.4200 . ?
C80 H80 0.9500 . ?
C81 N82 1.3900 . ?
C81 C86 1.3900 . ?
N82 C83 1.3900 . ?
C83 N87 1.34(3) . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
N87 C88 1.36(4) . ?
N87 H87 0.8800 . ?
N91 N92 1.33(3) . ?
N91 C95 1.33(3) . ?
N91 C89 1.53(3) . ?
N92 N93 1.30(3) . ?
N93 C94 1.43(3) . ?
N97 C96 1.33(3) . ?
N97 C98 1.36(3) . ?
N102 C98 1.33(3) . ?
N102 C103 1.38(3) . ?
N102 H102 0.8800 . ?
N106 N107 1.30(3) . ?
N106 C110 1.32(3) . ?
N106 C104 1.51(3) . ?
N107 N108 1.23(3) . ?
N108 C109 1.42(3) . ?
N112 C113 1.32(3) . ?
N112 C111 1.33(3) . ?
N117 C118 1.41(4) . ?
N117 C113 1.42(3) . ?
N117 H117 0.8800 . ?
C64 C65 1.35(4) . ?
C64 C66 1.42(3) . ?
C65 H65 0.9500 . ?
C66 C71 1.45(4) . ?
C68 C69 1.37(3) . ?
C69 C70 1.51(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.29(4) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C73 C74 1.57(3) . ?
C74 C75 1.53(3) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C88 C89 1.47(4) . ?
C89 C90 1.47(3) . ?
C89 H89 1.0000 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C94 C95 1.36(3) . ?
C94 C96 1.48(3) . ?
C95 H95 0.9500 . ?
C96 C101 1.39(3) . ?
C98 C99 1.44(3) . ?
C99 C100 1.45(3) . ?
C99 H99 0.9500 . ?
C100 C101 1.31(3) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C103 C104 1.56(3) . ?
C104 C105 1.50(3) . ?
C104 H104 1.0000 . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C109 C110 1.36(3) . ?
C109 C111 1.37(4) . ?
C110 H110 0.9500 . ?
C111 C116 1.51(2) . ?
C113 C114 1.39(3) . ?
C114 C115 1.25(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.37(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C118 C119 1.46(4) . ?
C119 C120 1.47(2) . ?
C119 H119 1.0000 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
O133 C133 1.26(3) . ?
O148 C148 1.28(3) . ?
O163 C163 1.28(3) . ?
O178 C178 1.26(3) . ?
N121 N122 1.31(3) . ?
N121 C125 1.36(3) . ?
N121 C179 1.46(3) . ?
N122 N123 1.29(3) . ?
N123 C124 1.33(3) . ?
C126 N127 1.3900 . ?
C126 C131 1.3900 . ?
C126 C124 1.39(2) . ?
N127 C128 1.3900 . ?
C128 N132 1.37(2) . ?
C128 C129 1.3900 . ?
C129 C130 1.3900 . ?
C129 H129 0.9500 . ?
C130 C131 1.3900 . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
N132 C133 1.49(3) . ?
N132 H132 0.8800 . ?
N136 N137 1.27(3) . ?
N136 C140 1.31(3) . ?
N136 C134 1.47(3) . ?
N137 N138 1.29(3) . ?
N138 C139 1.34(3) . ?
N142 C141 1.32(3) . ?
N142 C143 1.35(2) . ?
N147 C143 1.37(2) . ?
N147 C148 1.41(3) . ?
N147 H147 0.8800 . ?
N151 N152 1.35(3) . ?
N151 C155 1.37(3) . ?
N151 C149 1.49(3) . ?
N152 N153 1.32(3) . ?
N153 C154 1.34(3) . ?
N157 C158 1.32(3) . ?
N157 C156 1.38(3) . ?
N162 C163 1.38(3) . ?
N162 C158 1.40(3) . ?
N162 H162 0.8800 . ?
N166 C170 1.30(3) . ?
N166 C164 1.37(4) . ?
N166 N167 1.37(3) . ?
N167 N168 1.34(3) . ?
N168 C169 1.32(3) . ?
C171 C169 1.39(3) . ?
C171 N172 1.3900 . ?
C171 C176 1.3900 . ?
N172 C173 1.3900 . ?
C173 N177 1.384(19) . ?
C173 C174 1.3900 . ?
C174 C175 1.3900 . ?
C174 H174 0.9500 . ?
C175 C176 1.3900 . ?
C175 H175 0.9500 . ?
C176 H176 0.9500 . ?
N177 C178 1.28(3) . ?
N177 H177 0.8800 . ?
C124 C125 1.39(3) . ?
C125 H125 0.9500 . ?
C133 C134 1.42(4) . ?
C134 C135 1.50(3) . ?
C134 H134 1.0000 . ?
C135 H13A 0.9800 . ?
C135 H13B 0.9800 . ?
C135 H13C 0.9800 . ?
C139 C140 1.42(3) . ?
C139 C141 1.52(2) . ?
C140 H140 0.9500 . ?
C141 C146 1.43(3) . ?
C143 C144 1.39(3) . ?
C144 C145 1.39(3) . ?
C144 H144 0.9500 . ?
C145 C146 1.40(3) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C148 C149 1.53(4) . ?
C149 C150 1.55(4) . ?
C149 H149 1.0000 . ?
C150 H15D 0.9800 . ?
C150 H15E 0.9800 . ?
C150 H15F 0.9800 . ?
C154 C155 1.34(3) . ?
C154 C156 1.44(3) . ?
C155 H155 0.9500 . ?
C156 C161 1.39(3) . ?
C158 C159 1.37(3) . ?
C159 C160 1.37(4) . ?
C159 H159 0.9500 . ?
C160 C161 1.29(4) . ?
C160 H160 0.9500 . ?
C161 H161 0.9500 . ?
C163 C164 1.55(3) . ?
C164 C165 1.58(3) . ?
C164 H164 1.0000 . ?
C165 H16A 0.9800 . ?
C165 H16B 0.9800 . ?
C165 H16C 0.9800 . ?
C169 C170 1.39(4) . ?
C170 H170 0.9500 . ?
C178 C179 1.61(3) . ?
C179 C180 1.56(4) . ?
C179 H179 1.0000 . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
O193 C193 1.26(2) . ?
O208 C208 1.27(3) . ?
O223 C223 1.24(3) . ?
O238 C238 1.264(19) . ?
N181 C185 1.32(3) . ?
N181 N182 1.33(3) . ?
N181 C239 1.40(3) . ?
N182 N183 1.26(3) . ?
N183 C184 1.39(3) . ?
N187 C188 1.27(4) . ?
N187 C186 1.39(4) . ?
N192 C193 1.36(4) . ?
N192 C188 1.42(4) . ?
N192 H192 0.8800 . ?
N196 C200 1.4200 . ?
N196 N197 1.4200 . ?
N196 C194 1.44(4) . ?
N197 N198 1.4200 . ?
N198 C199 1.4200 . ?
C199 C201 1.32(3) . ?
C199 C200 1.4200 . ?
C200 H200 0.9500 . ?
N202 C203 1.28(3) . ?
N202 C201 1.29(3) . ?
N207 C208 1.35(3) . ?
N207 C203 1.406(19) . ?
N207 H207 0.8800 . ?
N211 N212 1.30(2) . ?
N211 C209 1.39(3) . ?
N211 C215 1.39(3) . ?
N212 N213 1.32(3) . ?
N213 C214 1.44(3) . ?
N217 C218 1.35(3) . ?
N217 C216 1.42(3) . ?
N222 C223 1.34(3) . ?
N222 C218 1.35(3) . ?
N222 H222 0.8800 . ?
N226 C230 1.33(3) . ?
N226 N227 1.37(3) . ?
N226 C224 1.46(3) . ?
N227 N228 1.30(3) . ?
N228 C229 1.36(3) . ?
N232 C233 1.34(3) . ?
N232 C231 1.35(3) . ?
N237 C238 1.33(3) . ?
N237 C233 1.42(3) . ?
N237 H237 0.8800 . ?
C184 C186 1.35(3) . ?
C184 C185 1.45(4) . ?
C185 H185 0.9500 . ?
C186 C191 1.41(4) . ?
C188 C189 1.43(4) . ?
C189 C190 1.51(4) . ?
C189 H189 0.9500 . ?
C190 C191 1.28(4) . ?
C190 H190 0.9500 . ?
C191 H191 0.9500 . ?
C193 C194 1.56(3) . ?
C194 C195 1.52(5) . ?
C194 H194 1.0000 . ?
C195 H19A 0.9800 . ?
C195 H19B 0.9800 . ?
C195 H19C 0.9800 . ?
C201 C206 1.37(4) . ?
C203 C204 1.52(2) . ?
C204 C205 1.38(4) . ?
C204 H204 0.9500 . ?
C205 C206 1.27(4) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C208 C209 1.47(3) . ?
C209 C210 1.64(3) . ?
C209 H209 1.0000 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C214 C215 1.34(3) . ?
C214 C216 1.39(4) . ?
C215 H215 0.9500 . ?
C216 C221 1.38(4) . ?
C218 C219 1.24(4) . ?
C219 C220 1.47(4) . ?
C219 H219 0.9500 . ?
C220 C221 1.39(4) . ?
C220 H220 0.9500 . ?
C221 H221 0.9500 . ?
C223 C224 1.53(4) . ?
C224 C225 1.47(2) . ?
C224 H224 1.0000 . ?
C225 H22A 0.9800 . ?
C225 H22B 0.9800 . ?
C225 H22C 0.9800 . ?
C229 C231 1.42(3) . ?
C229 C230 1.44(3) . ?
C230 H230 0.9500 . ?
C231 C236 1.51(3) . ?
C233 C234 1.39(3) . ?
C234 C235 1.44(3) . ?
C234 H234 0.9500 . ?
C235 C236 1.41(3) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C238 C239 1.47(3) . ?
C239 C240 1.54(3) . ?
C239 H239 1.0000 . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
O253 C253 1.23(3) . ?
O268 C268 1.24(3) . ?
O283 C283 1.30(3) . ?
O298 C298 1.29(3) . ?
N241 N242 1.23(3) . ?
N241 C245 1.24(3) . ?
N241 C299 1.51(4) . ?
N242 N243 1.37(3) . ?
N243 C244 1.34(3) . ?
N247 C246 1.32(3) . ?
N247 C248 1.32(3) . ?
N252 C253 1.27(3) . ?
N252 C248 1.42(3) . ?
N252 H252 0.8800 . ?
N256 C254 1.41(3) . ?
N256 N257 1.4200 . ?
N256 C260 1.4200 . ?
N257 N258 1.4200 . ?
N258 C259 1.4200 . ?
C259 C261 1.37(2) . ?
C259 C260 1.4200 . ?
C260 H260 0.9500 . ?
C261 N262 1.3900 . ?
C261 C266 1.3900 . ?
N262 C263 1.3900 . ?
C263 N267 1.28(3) . ?
C263 C264 1.3900 . ?
C264 C265 1.3900 . ?
C264 H264 0.9500 . ?
C265 C266 1.3900 . ?
C265 H265 0.9500 . ?
C266 H266 0.9500 . ?
N267 C268 1.38(4) . ?
N267 H267 0.8800 . ?
N271 C275 1.35(3) . ?
N271 C269 1.42(4) . ?
N271 N272 1.45(3) . ?
N272 N273 1.29(3) . ?
N273 C274 1.32(3) . ?
N277 C278 1.32(3) . ?
N277 C276 1.42(3) . ?
N282 C283 1.36(3) . ?
N282 C278 1.41(3) . ?
N282 H282 0.8800 . ?
N286 N287 1.34(3) . ?
N286 C284 1.36(3) . ?
N286 C290 1.40(3) . ?
N287 N288 1.38(3) . ?
N288 C289 1.39(4) . ?
C291 N292 1.3900 . ?
C291 C296 1.3900 . ?
C291 C289 1.39(3) . ?
N292 C293 1.3900 . ?
C293 C294 1.3900 . ?
C293 N297 1.41(2) . ?
C294 C295 1.3900 . ?
C294 H294 0.9500 . ?
C295 C296 1.3900 . ?
C295 H295 0.9500 . ?
C296 H296 0.9500 . ?
N297 C298 1.32(3) . ?
N297 H297 0.8800 . ?
C244 C245 1.44(4) . ?
C244 C246 1.50(4) . ?
C245 H245 0.9500 . ?
C246 C251 1.40(4) . ?
C248 C249 1.29(4) . ?
C249 C250 1.42(4) . ?
C249 H249 0.9500 . ?
C250 C251 1.32(4) . ?
C250 H250 0.9500 . ?
C251 H251 0.9500 . ?
C253 C254 1.56(4) . ?
C254 C255 1.60(4) . ?
C254 H254 1.0000 . ?
C255 H25A 0.9800 . ?
C255 H25B 0.9800 . ?
C255 H25C 0.9800 . ?
C268 C269 1.52(4) . ?
C269 C270 1.60(4) . ?
C269 H269 1.0000 . ?
C270 H27A 0.9800 . ?
C270 H27B 0.9800 . ?
C270 H27C 0.9800 . ?
C274 C275 1.38(4) . ?
C274 C276 1.42(4) . ?
C275 H275 0.9500 . ?
C276 C281 1.35(3) . ?
C278 C279 1.39(3) . ?
C279 C280 1.42(4) . ?
C279 H279 0.9500 . ?
C280 C281 1.46(4) . ?
C280 H280 0.9500 . ?
C281 H281 0.9500 . ?
C283 C284 1.51(4) . ?
C284 C285 1.55(3) . ?
C284 H284 1.0000 . ?
C285 H28A 0.9800 . ?
C285 H28B 0.9800 . ?
C285 H28C 0.9800 . ?
C289 C290 1.43(3) . ?
C290 H290 0.9500 . ?
C298 C299 1.51(4) . ?
C299 C300 1.59(3) . ?
C299 H299 1.0000 . ?
C300 H30D 0.9800 . ?
C300 H30E 0.9800 . ?
C300 H30F 0.9800 . ?
O313 C313 1.27(3) . ?
O328 C328 1.21(2) . ?
O343 C343 1.29(3) . ?
O358 C358 1.29(3) . ?
N301 C305 1.29(3) . ?
N301 N302 1.31(3) . ?
N301 C359 1.54(3) . ?
N302 N303 1.34(3) . ?
N303 C304 1.29(3) . ?
N307 C306 1.30(3) . ?
N307 C308 1.34(3) . ?
N312 C313 1.29(3) . ?
N312 C308 1.46(3) . ?
N312 H312 0.8800 . ?
N316 C314 1.42(2) . ?
N316 C320 1.4200 . ?
N316 N317 1.4200 . ?
N317 N318 1.4200 . ?
N318 C319 1.4200 . ?
C319 C320 1.4200 . ?
C319 C321 1.468(18) . ?
C320 H320 0.9500 . ?
C321 N322 1.3900 . ?
C321 C326 1.3900 . ?
N322 C323 1.3900 . ?
C323 C324 1.3900 . ?
C323 N327 1.472(16) . ?
C324 C325 1.3900 . ?
C324 H324 0.9500 . ?
C325 C326 1.3900 . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
N327 C328 1.43(2) . ?
N327 H327 0.8800 . ?
N331 C329 1.40(2) . ?
N331 N332 1.4200 . ?
N331 C335 1.4200 . ?
N332 N333 1.4200 . ?
N333 C334 1.4200 . ?
C334 C336 1.29(2) . ?
C334 C335 1.4200 . ?
C335 H335 0.9500 . ?
C336 N337 1.3900 . ?
C336 C341 1.3900 . ?
N337 C338 1.3900 . ?
C338 N342 1.35(2) . ?
C338 C339 1.3900 . ?
C339 C340 1.3900 . ?
C339 H339 0.9500 . ?
C340 C341 1.3900 . ?
C340 H340 0.9500 . ?
C341 H341 0.9500 . ?
N342 C343 1.36(4) . ?
N342 H342 0.8800 . ?
N346 C350 1.32(3) . ?
N346 N347 1.33(3) . ?
N346 C344 1.44(3) . ?
N347 N348 1.32(3) . ?
N348 C349 1.40(3) . ?
N352 C353 1.30(3) . ?
N352 C351 1.33(3) . ?
N357 C358 1.35(3) . ?
N357 C353 1.52(3) . ?
N357 H357 0.8800 . ?
C304 C305 1.39(3) . ?
C304 C306 1.49(3) . ?
C305 H305 0.9500 . ?
C306 C311 1.48(3) . ?
C308 C309 1.35(3) . ?
C309 C310 1.37(4) . ?
C309 H309 0.9500 . ?
C310 C311 1.33(4) . ?
C310 H310 0.9500 . ?
C311 H311 0.9500 . ?
C313 C314 1.54(2) . ?
C314 C315 1.49(2) . ?
C314 H314 1.0000 . ?
C315 H31A 0.9800 . ?
C315 H31B 0.9800 . ?
C315 H31C 0.9800 . ?
C328 C329 1.50(2) . ?
C329 C330 1.51(2) . ?
C329 H329 1.0000 . ?
C330 H33A 0.9800 . ?
C330 H33B 0.9800 . ?
C330 H33C 0.9800 . ?
C343 C344 1.55(4) . ?
C344 C345 1.48(3) . ?
C344 H344 1.0000 . ?
C345 H34A 0.9800 . ?
C345 H34B 0.9800 . ?
C345 H34C 0.9800 . ?
C349 C351 1.38(3) . ?
C349 C350 1.40(3) . ?
C350 H350 0.9500 . ?
C351 C356 1.33(3) . ?
C353 C354 1.44(4) . ?
C354 C355 1.46(4) . ?
C354 H354 0.9500 . ?
C355 C356 1.30(4) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
C358 C359 1.48(4) . ?
C359 C360 1.44(3) . ?
C359 H359 1.0000 . ?
C360 H36A 0.9800 . ?
C360 H36B 0.9800 . ?
C360 H36C 0.9800 . ?
O373 C373 1.30(3) . ?
O388 C388 1.20(3) . ?
O403 C403 1.22(2) . ?
O418 C418 1.25(3) . ?
N361 C365 1.20(3) . ?
N361 N362 1.31(3) . ?
N361 C419 1.43(4) . ?
N362 N363 1.33(3) . ?
N363 C364 1.31(3) . ?
N367 C368 1.33(4) . ?
N367 C366 1.47(4) . ?
N372 C373 1.37(3) . ?
N372 C368 1.43(3) . ?
N372 H372 0.8800 . ?
N376 C380 1.33(3) . ?
N376 N377 1.39(3) . ?
N376 C374 1.42(3) . ?
N377 N378 1.35(3) . ?
N378 C379 1.42(4) . ?
N382 C381 1.29(3) . ?
N382 C383 1.35(3) . ?
N387 C383 1.33(3) . ?
N387 C388 1.35(3) . ?
N387 H387 0.8800 . ?
N391 N392 1.34(3) . ?
N391 C389 1.41(4) . ?
N391 C395 1.41(3) . ?
N392 N393 1.26(3) . ?
N393 C394 1.49(4) . ?
C396 N397 1.3900 . ?
C396 C401 1.3900 . ?
C396 C394 1.43(3) . ?
N397 C398 1.3900 . ?
C398 N402 1.36(3) . ?
C398 C399 1.3900 . ?
C399 C400 1.3900 . ?
C399 H399 0.9500 . ?
C400 C401 1.3900 . ?
C400 H400 0.9500 . ?
C401 H401 0.9500 . ?
N402 C403 1.41(2) . ?
N402 H402 0.8800 . ?
N406 C404 1.39(4) . ?
N406 C410 1.4200 . ?
N406 N407 1.4200 . ?
N407 N408 1.4200 . ?
N408 C409 1.4200 . ?
C409 C411 1.382(19) . ?
C409 C410 1.4200 . ?
C410 H410 0.9500 . ?
C411 N412 1.3900 . ?
C411 C416 1.3900 . ?
N412 C413 1.3900 . ?
C413 N417 1.36(3) . ?
C413 C414 1.3900 . ?
C414 C415 1.3900 . ?
C414 H414 0.9500 . ?
C415 C416 1.3900 . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
N417 C418 1.39(3) . ?
N417 H417 0.8800 . ?
C364 C365 1.35(3) . ?
C364 C366 1.44(4) . ?
C365 H365 0.9500 . ?
C366 C371 1.40(4) . ?
C368 C369 1.29(4) . ?
C369 C370 1.51(2) . ?
C369 H369 0.9500 . ?
C370 C371 1.42(5) . ?
C370 H370 0.9500 . ?
C371 H371 0.9500 . ?
C373 C374 1.43(4) . ?
C374 C375 1.53(4) . ?
C374 H374 1.0000 . ?
C375 H37A 0.9800 . ?
C375 H37B 0.9800 . ?
C375 H37C 0.9800 . ?
C379 C380 1.36(3) . ?
C379 C381 1.48(4) . ?
C380 H380 0.9500 . ?
C381 C386 1.47(3) . ?
C383 C384 1.52(3) . ?
C384 C385 1.26(4) . ?
C384 H384 0.9500 . ?
C385 C386 1.38(3) . ?
C385 H385 0.9500 . ?
C386 H386 0.9500 . ?
C388 C389 1.50(4) . ?
C389 C390 1.52(4) . ?
C389 H389 1.0000 . ?
C390 H39A 0.9800 . ?
C390 H39B 0.9800 . ?
C390 H39C 0.9800 . ?
C394 C395 1.25(3) . ?
C395 H395 0.9500 . ?
C403 C404 1.52(3) . ?
C404 C405 1.53(3) . ?
C404 H404 1.0000 . ?
C405 H40A 0.9800 . ?
C405 H40B 0.9800 . ?
C405 H40C 0.9800 . ?
C418 C419 1.53(3) . ?
C419 C420 1.53(3) . ?
C419 H419 1.0000 . ?
C420 H42A 0.9800 . ?
C420 H42B 0.9800 . ?
C420 H42C 0.9800 . ?
O433 C433 1.28(3) . ?
O448 C448 1.23(3) . ?
O463 C463 1.19(2) . ?
O478 C478 1.24(3) . ?
N421 C425 1.36(3) . ?
N421 N422 1.38(3) . ?
N421 C479 1.433(19) . ?
N422 N423 1.34(3) . ?
N423 C424 1.46(4) . ?
C426 N427 1.3900 . ?
C426 C431 1.3900 . ?
C426 C424 1.40(3) . ?
N427 C428 1.3900 . ?
C428 N432 1.34(2) . ?
C428 C429 1.3900 . ?
C429 C430 1.3900 . ?
C429 H429 0.9500 . ?
C430 C431 1.3900 . ?
C430 H430 0.9500 . ?
C431 H431 0.9500 . ?
N432 C433 1.396(19) . ?
N432 H432 0.8800 . ?
N436 N437 1.28(3) . ?
N436 C440 1.30(4) . ?
N436 C434 1.51(4) . ?
N437 N438 1.30(4) . ?
N438 C439 1.40(4) . ?
N442 C441 1.33(4) . ?
N442 C443 1.37(4) . ?
N447 C448 1.37(3) . ?
N447 C443 1.42(4) . ?
N447 H447 0.8800 . ?
N451 N452 1.36(3) . ?
N451 C455 1.36(3) . ?
N451 C449 1.41(4) . ?
N452 N453 1.33(3) . ?
N453 C454 1.34(3) . ?
C456 N457 1.3900 . ?
C456 C461 1.3900 . ?
C456 C454 1.45(2) . ?
N457 C458 1.3900 . ?
C458 C459 1.3900 . ?
C458 N462 1.416(17) . ?
C459 C460 1.3900 . ?
C459 H459 0.9500 . ?
C460 C461 1.3900 . ?
C460 H460 0.9500 . ?
C461 H461 0.9500 . ?
N462 C463 1.401(19) . ?
N462 H462 0.8800 . ?
N466 C464 1.400(19) . ?
N466 C470 1.4200 . ?
N466 N467 1.4200 . ?
N467 N468 1.4200 . ?
N468 C469 1.4200 . ?
C469 C471 1.35(3) . ?
C469 C470 1.4200 . ?
C470 H470 0.9500 . ?
N472 C473 1.28(3) . ?
N472 C471 1.43(3) . ?
N477 C478 1.35(3) . ?
N477 C473 1.36(3) . ?
N477 H477 0.8800 . ?
C424 C425 1.44(4) . ?
C425 H425 0.9500 . ?
C433 C434 1.51(3) . ?
C434 C435 1.52(4) . ?
C434 H434 1.0000 . ?
C435 H43A 0.9800 . ?
C435 H43B 0.9800 . ?
C435 H43C 0.9800 . ?
C439 C440 1.42(4) . ?
C439 C441 1.51(2) . ?
C440 H440 0.9500 . ?
C441 C446 1.38(4) . ?
C443 C444 1.30(4) . ?
C444 C445 1.29(4) . ?
C444 H444 0.9500 . ?
C445 C446 1.46(4) . ?
C445 H445 0.9500 . ?
C446 H446 0.9500 . ?
C448 C449 1.62(4) . ?
C449 C450 1.56(4) . ?
C449 H449 1.0000 . ?
C450 H45D 0.9800 . ?
C450 H45E 0.9800 . ?
C450 H45F 0.9800 . ?
C454 C455 1.28(3) . ?
C455 H455 0.9500 . ?
C463 C464 1.47(3) . ?
C464 C465 1.46(3) . ?
C464 H464 1.0000 . ?
C465 H46A 0.9800 . ?
C465 H46B 0.9800 . ?
C465 H46C 0.9800 . ?
C471 C476 1.41(4) . ?
C473 C474 1.35(4) . ?
C474 C475 1.38(4) . ?
C474 H474 0.9500 . ?
C475 C476 1.27(4) . ?
C475 H475 0.9500 . ?
C476 H476 0.9500 . ?
C478 C479 1.58(3) . ?
C479 C480 1.57(3) . ?
C479 H479 1.0000 . ?
C480 H48A 0.9800 . ?
C480 H48B 0.9800 . ?
C480 H48C 0.9800 . ?
N481 C490 1.56(3) . ?
N481 C486 1.57(4) . ?
N481 C494 1.57(4) . ?
N481 C482 1.58(3) . ?
C482 C483 1.58(3) . ?
C482 H48D 0.9900 . ?
C482 H48E 0.9900 . ?
C483 C484 1.57(3) . ?
C483 H48F 0.9900 . ?
C483 H48G 0.9900 . ?
C484 C485 1.55(3) . ?
C484 H48H 0.9900 . ?
C484 H48I 0.9900 . ?
C485 H48J 0.9800 . ?
C485 H48K 0.9800 . ?
C485 H48L 0.9800 . ?
C486 C487 1.51(3) . ?
C486 H48M 0.9900 . ?
C486 H48N 0.9900 . ?
C487 C488 1.51(3) . ?
C487 H48P 0.9900 . ?
C487 H48Q 0.9900 . ?
C488 C489 1.51(3) . ?
C488 H48R 0.9900 . ?
C488 H48S 0.9900 . ?
C489 H48T 0.9800 . ?
C489 H48U 0.9800 . ?
C489 H48V 0.9800 . ?
C490 C491 1.451(18) . ?
C490 H49W 0.9900 . ?
C490 H49X 0.9900 . ?
C491 C492 1.477(18) . ?
C491 H49C 0.9900 . ?
C491 H49D 0.9900 . ?
C492 C493 1.469(19) . ?
C492 H49E 0.9900 . ?
C492 H49F 0.9900 . ?
C493 H49G 0.9800 . ?
C493 H49H 0.9800 . ?
C493 H49I 0.9800 . ?
C494 C495 1.48(3) . ?
C494 H49J 0.9900 . ?
C494 H49K 0.9900 . ?
C495 C496 1.46(3) . ?
C495 H49L 0.9900 . ?
C495 H49M 0.9900 . ?
C496 C497 1.51(3) . ?
C496 H49N 0.9900 . ?
C496 H49O 0.9900 . ?
C497 H49P 0.9800 . ?
C497 H49Q 0.9800 . ?
C497 H49R 0.9800 . ?
N498 C511 1.51(3) . ?
N498 C503 1.52(3) . ?
N498 C507 1.53(3) . ?
N498 C499 1.54(3) . ?
C499 C500 1.53(2) . ?
C499 H49S 0.9900 . ?
C499 H49T 0.9900 . ?
C500 C501 1.52(2) . ?
C500 H50A 0.9900 . ?
C500 H50B 0.9900 . ?
C501 C502 1.54(3) . ?
C501 H50C 0.9900 . ?
C501 H50D 0.9900 . ?
C502 H50E 0.9800 . ?
C502 H50F 0.9800 . ?
C502 H50G 0.9800 . ?
C503 C504 1.54(2) . ?
C503 H50H 0.9900 . ?
C503 H50I 0.9900 . ?
C504 C505 1.53(2) . ?
C504 H50J 0.9900 . ?
C504 H50K 0.9900 . ?
C505 C506 1.53(2) . ?
C505 H50L 0.9900 . ?
C505 H50M 0.9900 . ?
C506 H50N 0.9800 . ?
C506 H50P 0.9800 . ?
C506 H50Q 0.9800 . ?
C507 C508 1.51(2) . ?
C507 H50R 0.9900 . ?
C507 H50S 0.9900 . ?
C508 C509 1.50(2) . ?
C508 H50T 0.9900 . ?
C508 H50U 0.9900 . ?
C509 C510 1.53(2) . ?
C509 H50V 0.9900 . ?
C509 H50W 0.9900 . ?
C510 H51A 0.9800 . ?
C510 H51B 0.9800 . ?
C510 H51C 0.9800 . ?
C511 C512 1.57(2) . ?
C511 H51D 0.9900 . ?
C511 H51E 0.9900 . ?
C512 C513 1.55(2) . ?
C512 H51F 0.9900 . ?
C512 H51G 0.9900 . ?
C513 C514 1.57(2) . ?
C513 H51H 0.9900 . ?
C513 H51I 0.9900 . ?
C514 H51J 0.9800 . ?
C514 H51K 0.9800 . ?
C514 H51L 0.9800 . ?
N515 C524 1.48(2) . ?
N515 C516 1.48(2) . ?
N515 C520 1.50(2) . ?
N515 C528 1.54(2) . ?
C516 C517 1.52(3) . ?
C516 H51M 0.9900 . ?
C516 H51N 0.9900 . ?
C517 C518 1.54(3) . ?
C517 H51O 0.9900 . ?
C517 H51P 0.9900 . ?
C518 C519 1.52(3) . ?
C518 H51Q 0.9900 . ?
C518 H51R 0.9900 . ?
C519 H51S 0.9800 . ?
C519 H51T 0.9800 . ?
C519 H51U 0.9800 . ?
C520 C521 1.50(2) . ?
C520 H52A 0.9900 . ?
C520 H52B 0.9900 . ?
C521 C522 1.49(2) . ?
C521 H52C 0.9900 . ?
C521 H52D 0.9900 . ?
C522 C523 1.53(3) . ?
C522 H52E 0.9900 . ?
C522 H52F 0.9900 . ?
C523 H52G 0.9800 . ?
C523 H52H 0.9800 . ?
C523 H52I 0.9800 . ?
C524 C525 1.494(14) . ?
C524 H52J 0.9900 . ?
C524 H52K 0.9900 . ?
C525 C526 1.493(14) . ?
C525 H52L 0.9900 . ?
C525 H52M 0.9900 . ?
C526 C527 1.501(14) . ?
C526 H52N 0.9900 . ?
C526 H52O 0.9900 . ?
C527 H52P 0.9800 . ?
C527 H52Q 0.9800 . ?
C527 H52R 0.9800 . ?
C528 C529 1.47(3) . ?
C528 H52S 0.9900 . ?
C528 H52T 0.9900 . ?
C529 C530 1.48(3) . ?
C529 H52U 0.9900 . ?
C529 H52V 0.9900 . ?
C530 C531 1.48(3) . ?
C530 H53A 0.9900 . ?
C530 H53B 0.9900 . ?
C531 H53C 0.9800 . ?
C531 H53D 0.9800 . ?
C531 H53E 0.9800 . ?
N532 C533 1.49(3) . ?
N532 C537 1.49(3) . ?
N532 C541 1.57(3) . ?
N532 C545 1.57(3) . ?
C533 C534 1.45(2) . ?
C533 H53F 0.9900 . ?
C533 H53G 0.9900 . ?
C534 C535 1.48(3) . ?
C534 H53H 0.9900 . ?
C534 H53I 0.9900 . ?
C535 C536 1.45(3) . ?
C535 H53J 0.9900 . ?
C535 H53K 0.9900 . ?
C536 H53L 0.9800 . ?
C536 H53M 0.9800 . ?
C536 H53N 0.9800 . ?
C537 C538 1.57(3) . ?
C537 H53P 0.9900 . ?
C537 H53Q 0.9900 . ?
C538 C539 1.57(2) . ?
C538 H53R 0.9900 . ?
C538 H53S 0.9900 . ?
C539 C540 1.56(3) . ?
C539 H53T 0.9900 . ?
C539 H53U 0.9900 . ?
C540 H54A 0.9800 . ?
C540 H54B 0.9800 . ?
C540 H54C 0.9800 . ?
C541 C542 1.46(2) . ?
C541 H54D 0.9900 . ?
C541 H54E 0.9900 . ?
C542 C543 1.45(2) . ?
C542 H54F 0.9900 . ?
C542 H54G 0.9900 . ?
C543 C544 1.47(3) . ?
C543 H54H 0.9900 . ?
C543 H54I 0.9900 . ?
C544 H54J 0.9800 . ?
C544 H54K 0.9800 . ?
C544 H54L 0.9800 . ?
C545 C546 1.53(3) . ?
C545 H54M 0.9900 . ?
C545 H54N 0.9900 . ?
C546 C547 1.53(3) . ?
C546 H54O 0.9900 . ?
C546 H54P 0.9900 . ?
C547 C548 1.54(3) . ?
C547 H54Q 0.9900 . ?
C547 H54R 0.9900 . ?
C548 H54S 0.9800 . ?
C548 H54T 0.9800 . ?
C548 H54U 0.9800 . ?
N549 C554 1.53(3) . ?
N549 C550 1.54(3) . ?
N549 C562 1.55(3) . ?
N549 C558 1.55(3) . ?
C550 C551 1.53(2) . ?
C550 H55A 0.9900 . ?
C550 H55B 0.9900 . ?
C551 C552 1.54(2) . ?
C551 H55C 0.9900 . ?
C551 H55D 0.9900 . ?
C552 C553 1.53(2) . ?
C552 H55E 0.9900 . ?
C552 H55F 0.9900 . ?
C553 H55G 0.9800 . ?
C553 H55H 0.9800 . ?
C553 H55I 0.9800 . ?
C554 C555 1.45(2) . ?
C554 H55J 0.9900 . ?
C554 H55K 0.9900 . ?
C555 C556 1.48(2) . ?
C555 H55L 0.9900 . ?
C555 H55M 0.9900 . ?
C556 C557 1.459(18) . ?
C556 H55N 0.9900 . ?
C556 H55P 0.9900 . ?
C557 H55Q 0.9800 . ?
C557 H55R 0.9800 . ?
C557 H55S 0.9800 . ?
C558 C559 1.49(2) . ?
C558 H55T 0.9900 . ?
C558 H55U 0.9900 . ?
C559 C560 1.50(2) . ?
C559 H55V 0.9900 . ?
C559 H55W 0.9900 . ?
C560 C561 1.50(2) . ?
C560 H56A 0.9900 . ?
C560 H56B 0.9900 . ?
C561 H56C 0.9800 . ?
C561 H56D 0.9800 . ?
C561 H56E 0.9800 . ?
C562 C563 1.48(2) . ?
C562 H56F 0.9900 . ?
C562 H56G 0.9900 . ?
C563 C564 1.47(2) . ?
C563 H56H 0.9900 . ?
C563 H56I 0.9900 . ?
C564 C565 1.46(2) . ?
C564 H56J 0.9900 . ?
C564 H56K 0.9900 . ?
C565 H56L 0.9800 . ?
C565 H56M 0.9800 . ?
C565 H56N 0.9800 . ?
N566 C579 1.42(3) . ?
N566 C575 1.49(3) . ?
N566 C571 1.51(3) . ?
N566 C567 1.62(3) . ?
C567 C568 1.52(2) . ?
C567 H56O 0.9900 . ?
C567 H56P 0.9900 . ?
C568 C569 1.48(2) . ?
C568 H56Q 0.9900 . ?
C568 H56R 0.9900 . ?
C569 C570 1.49(3) . ?
C569 H56S 0.9900 . ?
C569 H56T 0.9900 . ?
C570 H57A 0.9800 . ?
C570 H57B 0.9800 . ?
C570 H57C 0.9800 . ?
C571 C572 1.51(3) . ?
C571 H57D 0.9900 . ?
C571 H57E 0.9900 . ?
C572 C573 1.54(3) . ?
C572 H57F 0.9900 . ?
C572 H57G 0.9900 . ?
C573 C574 1.52(3) . ?
C573 H57H 0.9900 . ?
C573 H57I 0.9900 . ?
C574 H57J 0.9800 . ?
C574 H57K 0.9800 . ?
C574 H57L 0.9800 . ?
C575 C576 1.56(2) . ?
C575 H57M 0.9900 . ?
C575 H57N 0.9900 . ?
C576 C577 1.56(2) . ?
C576 H57P 0.9900 . ?
C576 H57Q 0.9900 . ?
C577 C578 1.56(2) . ?
C577 H57R 0.9900 . ?
C577 H57S 0.9900 . ?
C578 H57T 0.9800 . ?
C578 H57U 0.9800 . ?
C578 H57V 0.9800 . ?
C579 C580 1.53(2) . ?
C579 H57W 0.9900 . ?
C579 H57X 0.9900 . ?
C580 C581 1.51(2) . ?
C580 H58A 0.9900 . ?
C580 H58B 0.9900 . ?
C581 C582 1.53(3) . ?
C581 H58C 0.9900 . ?
C581 H58D 0.9900 . ?
C582 H58E 0.9800 . ?
C582 H58F 0.9800 . ?
C582 H58G 0.9800 . ?
N583 C584 1.49(2) . ?
N583 C596 1.50(2) . ?
N583 C588 1.51(2) . ?
N583 C592 1.52(2) . ?
C584 C585 1.53(3) . ?
C584 H58H 0.9900 . ?
C584 H58I 0.9900 . ?
C585 C586 1.53(3) . ?
C585 H58J 0.9900 . ?
C585 H58K 0.9900 . ?
C586 C587 1.54(3) . ?
C586 H58L 0.9900 . ?
C586 H58M 0.9900 . ?
C587 H58N 0.9800 . ?
C587 H58O 0.9800 . ?
C587 H58P 0.9800 . ?
C588 C589 1.54(3) . ?
C588 H58Q 0.9900 . ?
C588 H58R 0.9900 . ?
C589 C590 1.52(3) . ?
C589 H58S 0.9900 . ?
C589 H58T 0.9900 . ?
C590 C591 1.50(3) . ?
C590 H59A 0.9900 . ?
C590 H59B 0.9900 . ?
C591 H59C 0.9800 . ?
C591 H59D 0.9800 . ?
C591 H59E 0.9800 . ?
C592 C593 1.56(3) . ?
C592 H59F 0.9900 . ?
C592 H59G 0.9900 . ?
C593 C594 1.55(3) . ?
C593 H59H 0.9900 . ?
C593 H59I 0.9900 . ?
C594 C595 1.58(3) . ?
C594 H59J 0.9900 . ?
C594 H59K 0.9900 . ?
C595 H59L 0.9800 . ?
C595 H59M 0.9800 . ?
C595 H59N 0.9800 . ?
C596 C597 1.503(14) . ?
C596 H59P 0.9900 . ?
C596 H59Q 0.9900 . ?
C597 C598 1.507(14) . ?
C597 H59R 0.9900 . ?
C597 H59S 0.9900 . ?
C598 C599 1.501(14) . ?
C598 H59T 0.9900 . ?
C598 H59U 0.9900 . ?
C599 H59V 0.9800 . ?
C599 H59W 0.9800 . ?
C599 H59X 0.9800 . ?
N600 C609 1.53(4) . ?
N600 C613 1.55(4) . ?
N600 C601 1.60(4) . ?
N600 C605 1.68(4) . ?
C601 C602 1.49(3) . ?
C601 H60D 0.9900 . ?
C601 H60E 0.9900 . ?
C602 C603 1.48(3) . ?
C602 H60F 0.9900 . ?
C602 H60G 0.9900 . ?
C603 C604 1.46(3) . ?
C603 H60H 0.9900 . ?
C603 H60I 0.9900 . ?
C604 H60J 0.9800 . ?
C604 H60K 0.9800 . ?
C604 H60L 0.9800 . ?
C605 C606 1.51(3) . ?
C605 H60M 0.9900 . ?
C605 H60N 0.9900 . ?
C606 C607 1.50(3) . ?
C606 H60O 0.9900 . ?
C606 H60P 0.9900 . ?
C607 C608 1.50(3) . ?
C607 H60Q 0.9900 . ?
C607 H60R 0.9900 . ?
C608 H60S 0.9800 . ?
C608 H60T 0.9800 . ?
C608 H60U 0.9800 . ?
C609 C610 1.56(3) . ?
C609 H60V 0.9900 . ?
C609 H60W 0.9900 . ?
C610 C611 1.55(3) . ?
C610 H61A 0.9900 . ?
C610 H61B 0.9900 . ?
C611 C612 1.56(3) . ?
C611 H61C 0.9900 . ?
C611 H61D 0.9900 . ?
C612 H61E 0.9800 . ?
C612 H61F 0.9800 . ?
C612 H61G 0.9800 . ?
C613 C614 1.53(3) . ?
C613 H61H 0.9900 . ?
C613 H61I 0.9900 . ?
C614 C615 1.54(3) . ?
C614 H61J 0.9900 . ?
C614 H61K 0.9900 . ?
C615 C616 1.54(3) . ?
C615 H61L 0.9900 . ?
C615 H61M 0.9900 . ?
C616 H61N 0.9800 . ?
C616 H61P 0.9800 . ?
C616 H61Q 0.9800 . ?
N617 C630 1.46(3) . ?
N617 C626 1.53(3) . ?
N617 C618 1.56(3) . ?
N617 C622 1.64(4) . ?
C618 C619 1.46(2) . ?
C618 H61R 0.9900 . ?
C618 H61S 0.9900 . ?
C619 C620 1.46(2) . ?
C619 H61T 0.9900 . ?
C619 H61U 0.9900 . ?
C620 C621 1.46(3) . ?
C620 H62A 0.9900 . ?
C620 H62B 0.9900 . ?
C621 H62C 0.9800 . ?
C621 H62D 0.9800 . ?
C621 H62E 0.9800 . ?
C622 C623 1.48(3) . ?
C622 H62F 0.9900 . ?
C622 H62G 0.9900 . ?
C623 C624 1.45(3) . ?
C623 H62H 0.9900 . ?
C623 H62I 0.9900 . ?
C624 C625 1.46(3) . ?
C624 H62J 0.9900 . ?
C624 H62K 0.9900 . ?
C625 H62L 0.9800 . ?
C625 H62M 0.9800 . ?
C625 H62N 0.9800 . ?
C626 C627 1.51(2) . ?
C626 H62P 0.9900 . ?
C626 H62Q 0.9900 . ?
C627 C628 1.55(2) . ?
C627 H62R 0.9900 . ?
C627 H62S 0.9900 . ?
C628 C629 1.54(3) . ?
C628 H62T 0.9900 . ?
C628 H62U 0.9900 . ?
C629 H62V 0.9800 . ?
C629 H62W 0.9800 . ?
C629 H62X 0.9800 . ?
C630 C631 1.53(2) . ?
C630 H63A 0.9900 . ?
C630 H63B 0.9900 . ?
C631 C632 1.55(2) . ?
C631 H63C 0.9900 . ?
C631 H63D 0.9900 . ?
C632 C633 1.53(3) . ?
C632 H63E 0.9900 . ?
C632 H63F 0.9900 . ?
C633 H63G 0.9800 . ?
C633 H63H 0.9800 . ?
C633 H63I 0.9800 . ?
N634 C643 1.48(2) . ?
N634 C635 1.49(2) . ?
N634 C647 1.51(2) . ?
N634 C639 1.51(2) . ?
C635 C636 1.52(3) . ?
C635 H63J 0.9900 . ?
C635 H63K 0.9900 . ?
C636 C637 1.55(3) . ?
C636 H63L 0.9900 . ?
C636 H63M 0.9900 . ?
C637 C638 1.54(3) . ?
C637 H63N 0.9900 . ?
C637 H63O 0.9900 . ?
C638 H63P 0.9800 . ?
C638 H63Q 0.9800 . ?
C638 H63R 0.9800 . ?
C639 C640 1.54(3) . ?
C639 H63S 0.9900 . ?
C639 H63T 0.9900 . ?
C640 C641 1.54(3) . ?
C640 H64A 0.9900 . ?
C640 H64B 0.9900 . ?
C641 C642 1.54(3) . ?
C641 H64C 0.9900 . ?
C641 H64D 0.9900 . ?
C642 H64E 0.9800 . ?
C642 H64F 0.9800 . ?
C642 H64G 0.9800 . ?
C643 C644 1.47(3) . ?
C643 H64H 0.9900 . ?
C643 H64I 0.9900 . ?
C644 C645 1.45(3) . ?
C644 H64J 0.9900 . ?
C644 H64K 0.9900 . ?
C645 C646 1.45(3) . ?
C645 H64L 0.9900 . ?
C645 H64M 0.9900 . ?
C646 H64N 0.9800 . ?
C646 H64O 0.9800 . ?
C646 H64P 0.9800 . ?
C647 C648 1.49(3) . ?
C647 H64Q 0.9900 . ?
C647 H64R 0.9900 . ?
C648 C649 1.45(3) . ?
C648 H64S 0.9900 . ?
C648 H64T 0.9900 . ?
C649 C650 1.53(3) . ?
C649 H64U 0.9900 . ?
C649 H64V 0.9900 . ?
C650 H65A 0.9800 . ?
C650 H65B 0.9800 . ?
C650 H65C 0.9800 . ?
N651 C660 1.50(2) . ?
N651 C664 1.52(2) . ?
N651 C652 1.52(2) . ?
N651 C656 1.56(2) . ?
C652 C653 1.49(3) . ?
C652 H65D 0.9900 . ?
C652 H65E 0.9900 . ?
C653 C654 1.47(3) . ?
C653 H65F 0.9900 . ?
C653 H65G 0.9900 . ?
C654 C655 1.48(3) . ?
C654 H65H 0.9900 . ?
C654 H65I 0.9900 . ?
C655 H65J 0.9800 . ?
C655 H65K 0.9800 . ?
C655 H65L 0.9800 . ?
C656 C657 1.54(2) . ?
C656 H65M 0.9900 . ?
C656 H65N 0.9900 . ?
C657 C658 1.53(2) . ?
C657 H65P 0.9900 . ?
C657 H65Q 0.9900 . ?
C658 C659 1.50(3) . ?
C658 H65R 0.9900 . ?
C658 H65S 0.9900 . ?
C659 H65T 0.9800 . ?
C659 H65U 0.9800 . ?
C659 H65V 0.9800 . ?
C660 C661 1.45(2) . ?
C660 H66A 0.9900 . ?
C660 H66B 0.9900 . ?
C661 C662 1.46(2) . ?
C661 H66C 0.9900 . ?
C661 H66D 0.9900 . ?
C662 C663 1.45(2) . ?
C662 H66E 0.9900 . ?
C662 H66F 0.9900 . ?
C663 H66G 0.9800 . ?
C663 H66H 0.9800 . ?
C663 H66I 0.9800 . ?
C664 C665 1.60(3) . ?
C664 H66J 0.9900 . ?
C664 H66K 0.9900 . ?
C665 C666 1.62(3) . ?
C665 H66L 0.9900 . ?
C665 H66M 0.9900 . ?
C666 C667 1.57(3) . ?
C666 H66N 0.9900 . ?
C666 H66O 0.9900 . ?
C667 H66P 0.9800 . ?
C667 H66Q 0.9800 . ?
C667 H66R 0.9800 . ?
S1 O668 1.53(2) . ?
S1 C669 1.82(3) . ?
S1 C670 1.83(3) . ?
C669 H66S 0.9800 . ?
C669 H66T 0.9800 . ?
C669 H66U 0.9800 . ?
C670 H67A 0.9800 . ?
C670 H67B 0.9800 . ?
C670 H67C 0.9800 . ?

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
O4 P1 O1 107.7(9) . . ?
O4 P1 O2 114.6(7) . . ?
O1 P1 O2 110.1(8) . . ?
O4 P1 O3 108.9(8) . . ?
O1 P1 O3 106.6(9) . . ?
O2 P1 O3 108.7(8) . . ?
P1 O2 H2O 109.5 . . ?
P1 O3 H3O 109.5 . . ?
O6 P2 O8 115.9(9) . . ?
O6 P2 O5 109.5(8) . . ?
O8 P2 O5 108.1(8) . . ?
O6 P2 O7 110.9(8) . . ?
O8 P2 O7 107.2(8) . . ?
O5 P2 O7 104.6(9) . . ?
P2 O7 H7O 109.5 . . ?
P2 O8 H8O 109.5 . . ?
O10 P3 O11 114.7(8) . . ?
O10 P3 O12 106.7(8) . . ?
O11 P3 O12 110.7(8) . . ?
O10 P3 O9 109.1(8) . . ?
O11 P3 O9 107.9(9) . . ?
O12 P3 O9 107.5(7) . . ?
P3 O9 H9O 109.5 . . ?
P3 O11 H11O 109.5 . . ?
O17 P4 O16 109.3(9) . . ?
O17 P4 O14 111.9(8) . . ?
O16 P4 O14 109.0(8) . . ?
O17 P4 O15 108.4(8) . . ?
O16 P4 O15 109.9(9) . . ?
O14 P4 O15 108.3(8) . . ?
P4 O14 H14O 109.5 . . ?
P4 O16 H16O 109.5 . . ?
O19 P5 O18 115.6(8) . . ?
O19 P5 O21 108.9(9) . . ?
O18 P5 O21 108.0(8) . . ?
O19 P5 O20 110.3(8) . . ?
O18 P5 O20 107.9(8) . . ?
O21 P5 O20 105.7(8) . . ?
P5 O18 H18O 109.5 . . ?
P5 O20 H20O 109.5 . . ?
O25 P6 O23 115.4(7) . . ?
O25 P6 O24 109.8(8) . . ?
O23 P6 O24 111.0(7) . . ?
O25 P6 O22 107.6(8) . . ?
O23 P6 O22 106.0(8) . . ?
O24 P6 O22 106.5(8) . . ?
P6 O22 H22O 109.5 . . ?
P6 O23 H23O 109.5 . . ?
O29 P7 O27 114.0(8) . . ?
O29 P7 O26 110.2(8) . . ?
O27 P7 O26 110.1(8) . . ?
O29 P7 O30 107.5(8) . . ?
O27 P7 O30 108.1(8) . . ?
O26 P7 O30 106.6(8) . . ?
P7 O27 H27O 109.5 . . ?
P7 O30 H30O 109.5 . . ?
O34 P8 O32 114.6(8) . . ?
O34 P8 O33 109.4(9) . . ?
O32 P8 O33 109.5(8) . . ?
O34 P8 O31 108.9(9) . . ?
O32 P8 O31 107.4(8) . . ?
O33 P8 O31 106.7(8) . . ?
P8 O31 H31O 109.5 . . ?
P8 O32 H32O 109.5 . . ?
O35 P9 O37 115.4(8) . . ?
O35 P9 O36 107.6(9) . . ?
O37 P9 O36 112.1(8) . . ?
O35 P9 O38 107.4(9) . . ?
O37 P9 O38 107.6(8) . . ?
O36 P9 O38 106.3(8) . . ?
P9 O37 H37O 109.5 . . ?
P9 O38 H38O 109.5 . . ?
O41 P10 O39 118.5(9) . . ?
O41 P10 O42 104.7(10) . . ?
O39 P10 O42 110.2(10) . . ?
O41 P10 O40 108.0(10) . . ?
O39 P10 O40 108.7(10) . . ?
O42 P10 O40 106.0(10) . . ?
P10 O39 H39O 109.5 . . ?
P10 O40 H40O 109.5 . . ?
O46 P11 O47 113.7(9) . . ?
O46 P11 O44 107.3(9) . . ?
O47 P11 O44 111.1(9) . . ?
O46 P11 O45 109.6(11) . . ?
O47 P11 O45 108.8(9) . . ?
O44 P11 O45 106.0(9) . . ?
P11 O45 H45O 109.5 . . ?
P11 O47 H47O 109.5 . . ?
O51 P12 O50 113.9(10) . . ?
O51 P12 O49 108.8(9) . . ?
O50 P12 O49 110.7(10) . . ?
O51 P12 O48 108.1(9) . . ?
O50 P12 O48 108.4(8) . . ?
O49 P12 O48 106.6(9) . . ?
P12 O48 H48O 109.5 . . ?
P12 O50 H50O 109.5 . . ?
O52 P13 O53 114.4(9) . . ?
O52 P13 O54 106.9(8) . . ?
O53 P13 O54 111.0(9) . . ?
O52 P13 O55 108.8(9) . . ?
O53 P13 O55 109.7(9) . . ?
O54 P13 O55 105.5(9) . . ?
P13 O53 H53O 109.5 . . ?
P13 O55 H55O 109.5 . . ?
O60 P14 O56 104.6(10) . . ?
O60 P14 O57 116.0(9) . . ?
O56 P14 O57 111.1(8) . . ?
O60 P14 O59 108.6(10) . . ?
O56 P14 O59 109.0(9) . . ?
O57 P14 O59 107.4(9) . . ?
P14 O57 H57O 109.5 . . ?
P14 O59 H59O 109.5 . . ?
O63 P15 O62 114.1(9) . . ?
O63 P15 O61 107.5(10) . . ?
O62 P15 O61 108.0(10) . . ?
O63 P15 O64 111.4(10) . . ?
O62 P15 O64 108.3(9) . . ?
O61 P15 O64 107.3(9) . . ?
P15 O61 H61O 109.5 . . ?
P15 O62 H62O 109.5 . . ?
O67 P16 O68 113.3(9) . . ?
O67 P16 O65 107.4(10) . . ?
O68 P16 O65 109.3(9) . . ?
O67 P16 O66 107.6(10) . . ?
O68 P16 O66 109.6(9) . . ?
O65 P16 O66 109.6(9) . . ?
P16 O65 H65O 109.5 . . ?
P16 O68 H68O 109.5 . . ?
C5 N1 N2 111(2) . . ?
C5 N1 C59 129.0(18) . . ?
N2 N1 C59 120(2) . . ?
N3 N2 N1 108(2) . . ?
C4 N3 N2 107.7(18) . . ?
C8 N7 C6 123(2) . . ?
C8 N12 C13 130.7(18) . . ?
C8 N12 H12 114.6 . . ?
C13 N12 H12 114.6 . . ?
C14 N16 C20 129.9(15) . . ?
C14 N16 N17 121.8(15) . . ?
C20 N16 N17 108.0 . . ?
N18 N17 N16 108.0 . . ?
N17 N18 C19 108.0 . . ?
C21 C19 C20 133.9(15) . . ?
C21 C19 N18 117.8(15) . . ?
C20 C19 N18 108.0 . . ?
C19 C20 N16 108.0 . . ?
C19 C20 H20 126.0 . . ?
N16 C20 H20 126.0 . . ?
C19 C21 N22 113.7(17) . . ?
C19 C21 C26 126.2(17) . . ?
N22 C21 C26 120.0 . . ?
C23 N22 C21 120.0 . . ?
N27 C23 C24 125.5(19) . . ?
N27 C23 N22 114.5(19) . . ?
C24 C23 N22 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C23 N27 C28 129(2) . . ?
C23 N27 H27 115.4 . . ?
C28 N27 H27 115.4 . . ?
C29 N31 N32 118(2) . . ?
C29 N31 C35 133(2) . . ?
N32 N31 C35 108.0 . . ?
N31 N32 N33 108.0 . . ?
C34 N33 N32 108.0 . . ?
C35 C34 N33 108.0 . . ?
C35 C34 C36 129(2) . . ?
N33 C34 C36 122(2) . . ?
N31 C35 C34 108.0 . . ?
N31 C35 H35 126.0 . . ?
C34 C35 H35 126.0 . . ?
C38 N37 C36 116(3) . . ?
C43 N42 C38 132(2) . . ?
C43 N42 H42 114.2 . . ?
C38 N42 H42 114.2 . . ?
C44 N46 N47 118.5(12) . . ?
C44 N46 C50 133.5(12) . . ?
N47 N46 C50 108.0 . . ?
N48 N47 N46 108.0 . . ?
N47 N48 C49 108.0 . . ?
C51 C49 N48 123.1(14) . . ?
C51 C49 C50 128.9(14) . . ?
N48 C49 C50 108.0 . . ?
N46 C50 C49 108.0 . . ?
N46 C50 H50 126.0 . . ?
C49 C50 H50 126.0 . . ?
C53 N52 C51 117(2) . . ?
C58 N57 C53 131(2) . . ?
C58 N57 H57 114.3 . . ?
C53 N57 H57 114.3 . . ?
N3 C4 C6 121(2) . . ?
N3 C4 C5 111(2) . . ?
C6 C4 C5 128(2) . . ?
N1 C5 C4 102.2(18) . . ?
N1 C5 H5 128.9 . . ?
C4 C5 H5 128.9 . . ?
C4 C6 N7 121(2) . . ?
C4 C6 C11 122(2) . . ?
N7 C6 C11 117(2) . . ?
N12 C8 N7 120(2) . . ?
N12 C8 C9 122(2) . . ?
N7 C8 C9 119(2) . . ?
C10 C9 C8 120(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C6 121(2) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
O13 C13 N12 124.8(18) . . ?
O13 C13 C14 120(2) . . ?
N12 C13 C14 113.4(17) . . ?
N16 C14 C15 109(2) . . ?
N16 C14 C13 105.5(17) . . ?
C15 C14 C13 110.7(19) . . ?
N16 C14 H14 110.5 . . ?
C15 C14 H14 110.5 . . ?
C13 C14 H14 110.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O28 C28 N27 124(3) . . ?
O28 C28 C29 120(3) . . ?
N27 C28 C29 115(3) . . ?
N31 C29 C28 110(3) . . ?
N31 C29 C30 113(3) . . ?
C28 C29 C30 115(3) . . ?
N31 C29 H29 106.0 . . ?
C28 C29 H29 106.0 . . ?
C30 C29 H29 106.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N37 C36 C34 119(3) . . ?
N37 C36 C41 126(3) . . ?
C34 C36 C41 114(3) . . ?
N37 C38 N42 113(2) . . ?
N37 C38 C39 126(3) . . ?
N42 C38 C39 120(3) . . ?
C40 C39 C38 117(3) . . ?
C40 C39 H39 121.5 . . ?
C38 C39 H39 121.5 . . ?
C39 C40 C41 120(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C36 114(3) . . ?
C40 C41 H41 123.2 . . ?
C36 C41 H41 123.2 . . ?
O43 C43 N42 121(2) . . ?
O43 C43 C44 119(3) . . ?
N42 C43 C44 119(2) . . ?
N46 C44 C43 112(2) . . ?
N46 C44 C45 112.9(19) . . ?
C43 C44 C45 113.3(19) . . ?
N46 C44 H44 105.9 . . ?
C43 C44 H44 105.9 . . ?
C45 C44 H44 105.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C56 C51 C49 126(2) . . ?
C56 C51 N52 119(2) . . ?
C49 C51 N52 114.2(19) . . ?
N52 C53 C54 128(2) . . ?
N52 C53 N57 110(2) . . ?
C54 C53 N57 122(2) . . ?
C55 C54 C53 113(3) . . ?
C55 C54 H54 123.7 . . ?
C53 C54 H54 123.7 . . ?
C54 C55 C56 121(3) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C51 C56 C55 119(3) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
O58 C58 N57 121(2) . . ?
O58 C58 C59 120(2) . . ?
N57 C58 C59 119(2) . . ?
N1 C59 C60 117(2) . . ?
N1 C59 C58 109.8(19) . . ?
C60 C59 C58 111(2) . . ?
N1 C59 H59 106.0 . . ?
C60 C59 H59 106.0 . . ?
C58 C59 H59 106.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C65 N61 N62 107(2) . . ?
C65 N61 C119 131(2) . . ?
N62 N61 C119 121(2) . . ?
N63 N62 N61 105(2) . . ?
N62 N63 C64 116(3) . . ?
C68 N67 C66 116(2) . . ?
C68 N72 C73 131(2) . . ?
C68 N72 H72 114.3 . . ?
C73 N72 H72 114.3 . . ?
C74 N76 N77 123.9(18) . . ?
C74 N76 C80 128.1(18) . . ?
N77 N76 C80 108.0 . . ?
N76 N77 N78 108.0 . . ?
C79 N78 N77 108.0 . . ?
C81 C79 N78 119.7(16) . . ?
C81 C79 C80 132.3(16) . . ?
N78 C79 C80 108.0 . . ?
C79 C80 N76 108.0 . . ?
C79 C80 H80 126.0 . . ?
N76 C80 H80 126.0 . . ?
N82 C81 C86 120.0 . . ?
N82 C81 C79 112.0(14) . . ?
C86 C81 C79 127.9(14) . . ?
C81 N82 C83 120.0 . . ?
N87 C83 C84 126.7(15) . . ?
N87 C83 N82 113.3(15) . . ?
C84 C83 N82 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
C81 C86 H86 120.0 . . ?
C83 N87 C88 130(2) . . ?
C83 N87 H87 115.2 . . ?
C88 N87 H87 115.2 . . ?
N92 N91 C95 114(2) . . ?
N92 N91 C89 120.1(18) . . ?
C95 N91 C89 126(2) . . ?
N93 N92 N91 107.2(19) . . ?
N92 N93 C94 106(2) . . ?
C96 N97 C98 121(2) . . ?
C98 N102 C103 125.2(18) . . ?
C98 N102 H102 117.4 . . ?
C103 N102 H102 117.4 . . ?
N107 N106 C110 110(2) . . ?
N107 N106 C104 122(2) . . ?
C110 N106 C104 127.9(18) . . ?
N108 N107 N106 112(2) . . ?
N107 N108 C109 107(2) . . ?
C113 N112 C111 122(2) . . ?
C118 N117 C113 129.2(19) . . ?
C118 N117 H117 115.4 . . ?
C113 N117 H117 115.4 . . ?
N63 C64 C65 103(2) . . ?
N63 C64 C66 126(3) . . ?
C65 C64 C66 130(2) . . ?
N61 C65 C64 108(2) . . ?
N61 C65 H65 126.0 . . ?
C64 C65 H65 126.0 . . ?
N67 C66 C64 118(2) . . ?
N67 C66 C71 124(2) . . ?
C64 C66 C71 118(2) . . ?
N67 C68 C69 128(2) . . ?
N67 C68 N72 115(2) . . ?
C69 C68 N72 116(2) . . ?
C68 C69 C70 113(2) . . ?
C68 C69 H69 123.3 . . ?
C70 C69 H69 123.3 . . ?
C71 C70 C69 119(3) . . ?
C71 C70 H70 120.6 . . ?
C69 C70 H70 120.6 . . ?
C70 C71 C66 119(3) . . ?
C70 C71 H71 120.6 . . ?
C66 C71 H71 120.6 . . ?
O73 C73 N72 117(2) . . ?
O73 C73 C74 128(2) . . ?
N72 C73 C74 114(2) . . ?
N76 C74 C75 110(2) . . ?
N76 C74 C73 102.6(14) . . ?
C75 C74 C73 105(3) . . ?
N76 C74 H74 112.7 . . ?
C75 C74 H74 112.7 . . ?
C73 C74 H74 112.7 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O88 C88 N87 118(3) . . ?
O88 C88 C89 126(3) . . ?
N87 C88 C89 115.7(19) . . ?
C90 C89 C88 112.0(19) . . ?
C90 C89 N91 110(2) . . ?
C88 C89 N91 104.5(17) . . ?
C90 C89 H89 110.1 . . ?
C88 C89 H89 110.1 . . ?
N91 C89 H89 110.1 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C95 C94 N93 108(2) . . ?
C95 C94 C96 127(2) . . ?
N93 C94 C96 124(2) . . ?
N91 C95 C94 104(2) . . ?
N91 C95 H95 128.2 . . ?
C94 C95 H95 128.2 . . ?
N97 C96 C101 119(2) . . ?
N97 C96 C94 117.8(19) . . ?
C101 C96 C94 123(2) . . ?
N102 C98 N97 115(2) . . ?
N102 C98 C99 125(2) . . ?
N97 C98 C99 120(2) . . ?
C98 C99 C100 118(2) . . ?
C98 C99 H99 121.1 . . ?
C100 C99 H99 121.1 . . ?
C101 C100 C99 117(2) . . ?
C101 C100 H100 121.5 . . ?
C99 C100 H100 121.5 . . ?
C100 C101 C96 125(3) . . ?
C100 C101 H101 117.7 . . ?
C96 C101 H101 117.7 . . ?
O103 C103 N102 127(2) . . ?
O103 C103 C104 120(2) . . ?
N102 C103 C104 112.7(19) . . ?
C105 C104 N106 114(2) . . ?
C105 C104 C103 105.4(19) . . ?
N106 C104 C103 109.2(17) . . ?
C105 C104 H104 109.6 . . ?
N106 C104 H104 109.6 . . ?
C103 C104 H104 109.6 . . ?
C104 C105 H10A 109.5 . . ?
C104 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C104 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C110 C109 C111 131(3) . . ?
C110 C109 N108 106(2) . . ?
C111 C109 N108 123(2) . . ?
N106 C110 C109 105(2) . . ?
N106 C110 H110 127.4 . . ?
C109 C110 H110 127.4 . . ?
N112 C111 C109 119.0(19) . . ?
N112 C111 C116 115(3) . . ?
C109 C111 C116 126(3) . . ?
N112 C113 C114 122(3) . . ?
N112 C113 N117 110.5(19) . . ?
C114 C113 N117 127(3) . . ?
C115 C114 C113 121(3) . . ?
C115 C114 H114 119.5 . . ?
C113 C114 H114 119.5 . . ?
C114 C115 C116 121(2) . . ?
C114 C115 H115 119.4 . . ?
C116 C115 H115 119.4 . . ?
C115 C116 C111 119(3) . . ?
C115 C116 H116 120.6 . . ?
C111 C116 H116 120.6 . . ?
O118 C118 N117 120(3) . . ?
O118 C118 C119 125(3) . . ?
N117 C118 C119 115(2) . . ?
C118 C119 C120 110(2) . . ?
C118 C119 N61 111(2) . . ?
C120 C119 N61 109(2) . . ?
C118 C119 H119 108.9 . . ?
C120 C119 H119 108.9 . . ?
N61 C119 H119 108.9 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
N122 N121 C125 109(2) . . ?
N122 N121 C179 128(3) . . ?
C125 N121 C179 123(2) . . ?
N123 N122 N121 111(2) . . ?
N122 N123 C124 107(2) . . ?
N127 C126 C131 120.0 . . ?
N127 C126 C124 114.5(13) . . ?
C131 C126 C124 125.5(13) . . ?
C128 N127 C126 120.0 . . ?
N132 C128 C129 129.8(13) . . ?
N132 C128 N127 110.2(13) . . ?
C129 C128 N127 120.0 . . ?
C128 C129 C130 120.0 . . ?
C128 C129 H129 120.0 . . ?
C130 C129 H129 120.0 . . ?
C131 C130 C129 120.0 . . ?
C131 C130 H130 120.0 . . ?
C129 C130 H130 120.0 . . ?
C130 C131 C126 120.0 . . ?
C130 C131 H131 120.0 . . ?
C126 C131 H131 120.0 . . ?
C128 N132 C133 129.2(18) . . ?
C128 N132 H132 115.4 . . ?
C133 N132 H132 115.4 . . ?
N137 N136 C140 111.6(19) . . ?
N137 N136 C134 120.3(18) . . ?
C140 N136 C134 128.0(19) . . ?
N136 N137 N138 114(2) . . ?
N137 N138 C139 103(2) . . ?
C141 N142 C143 120.0(18) . . ?
C143 N147 C148 124.4(17) . . ?
C143 N147 H147 117.8 . . ?
C148 N147 H147 117.8 . . ?
N152 N151 C155 112(2) . . ?
N152 N151 C149 119(3) . . ?
C155 N151 C149 127(2) . . ?
N153 N152 N151 103(2) . . ?
N152 N153 C154 113(2) . . ?
C158 N157 C156 117(2) . . ?
C163 N162 C158 133.9(19) . . ?
C163 N162 H162 113.1 . . ?
C158 N162 H162 113.1 . . ?
C170 N166 C164 131(2) . . ?
C170 N166 N167 114(2) . . ?
C164 N166 N167 114(2) . . ?
N168 N167 N166 104(2) . . ?
C169 N168 N167 109(2) . . ?
C169 C171 N172 114.3(13) . . ?
C169 C171 C176 125.6(13) . . ?
N172 C171 C176 120.0 . . ?
C173 N172 C171 120.0 . . ?
N177 C173 N172 115.4(12) . . ?
N177 C173 C174 124.3(12) . . ?
N172 C173 C174 120.0 . . ?
C175 C174 C173 120.0 . . ?
C175 C174 H174 120.0 . . ?
C173 C174 H174 120.0 . . ?
C176 C175 C174 120.0 . . ?
C176 C175 H175 120.0 . . ?
C174 C175 H175 120.0 . . ?
C175 C176 C171 120.0 . . ?
C175 C176 H176 120.0 . . ?
C171 C176 H176 120.0 . . ?
C178 N177 C173 126.7(18) . . ?
C178 N177 H177 116.6 . . ?
C173 N177 H177 116.6 . . ?
N123 C124 C126 119(2) . . ?
N123 C124 C125 110(2) . . ?
C126 C124 C125 130(2) . . ?
N121 C125 C124 103(2) . . ?
N121 C125 H125 128.7 . . ?
C124 C125 H125 128.7 . . ?
O133 C133 C134 133(3) . . ?
O133 C133 N132 114(3) . . ?
C134 C133 N132 112.8(19) . . ?
C133 C134 N136 109.3(18) . . ?
C133 C134 C135 107.8(18) . . ?
N136 C134 C135 111(2) . . ?
C133 C134 H134 109.5 . . ?
N136 C134 H134 109.5 . . ?
C135 C134 H134 109.5 . . ?
C134 C135 H13A 109.5 . . ?
C134 C135 H13B 109.5 . . ?
H13A C135 H13B 109.5 . . ?
C134 C135 H13C 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
N138 C139 C140 111.2(19) . . ?
N138 C139 C141 121(2) . . ?
C140 C139 C141 127(2) . . ?
N136 C140 C139 100.6(18) . . ?
N136 C140 H140 129.7 . . ?
C139 C140 H140 129.7 . . ?
N142 C141 C146 123.0(19) . . ?
N142 C141 C139 117(2) . . ?
C146 C141 C139 120(2) . . ?
N142 C143 N147 113.8(16) . . ?
N142 C143 C144 121.8(19) . . ?
N147 C143 C144 124.2(19) . . ?
C143 C144 C145 118(2) . . ?
C143 C144 H144 121.0 . . ?
C145 C144 H144 121.0 . . ?
C144 C145 C146 121(2) . . ?
C144 C145 H145 119.4 . . ?
C146 C145 H145 119.4 . . ?
C145 C146 C141 116(2) . . ?
C145 C146 H146 122.1 . . ?
C141 C146 H146 122.1 . . ?
O148 C148 N147 123(2) . . ?
O148 C148 C149 122(2) . . ?
N147 C148 C149 115(2) . . ?
N151 C149 C148 109(2) . . ?
N151 C149 C150 112(2) . . ?
C148 C149 C150 111(3) . . ?
N151 C149 H149 108.3 . . ?
C148 C149 H149 108.3 . . ?
C150 C149 H149 108.3 . . ?
C149 C150 H15D 109.5 . . ?
C149 C150 H15E 109.5 . . ?
H15D C150 H15E 109.5 . . ?
C149 C150 H15F 109.5 . . ?
H15D C150 H15F 109.5 . . ?
H15E C150 H15F 109.5 . . ?
C155 C154 N153 107(2) . . ?
C155 C154 C156 132(3) . . ?
N153 C154 C156 121(2) . . ?
C154 C155 N151 104(2) . . ?
C154 C155 H155 127.8 . . ?
N151 C155 H155 127.8 . . ?
N157 C156 C161 119(3) . . ?
N157 C156 C154 113(2) . . ?
C161 C156 C154 128(3) . . ?
N157 C158 C159 125(3) . . ?
N157 C158 N162 110.5(19) . . ?
C159 C158 N162 124(3) . . ?
C158 C159 C160 114(3) . . ?
C158 C159 H159 122.9 . . ?
C160 C159 H159 122.9 . . ?
C161 C160 C159 124(2) . . ?
C161 C160 H160 118.2 . . ?
C159 C160 H160 118.2 . . ?
C160 C161 C156 120(3) . . ?
C160 C161 H161 120.0 . . ?
C156 C161 H161 120.0 . . ?
O163 C163 N162 120(2) . . ?
O163 C163 C164 119(2) . . ?
N162 C163 C164 120.8(19) . . ?
N166 C164 C163 114(2) . . ?
N166 C164 C165 117(2) . . ?
C163 C164 C165 112(2) . . ?
N166 C164 H164 104.3 . . ?
C163 C164 H164 104.3 . . ?
C165 C164 H164 104.3 . . ?
C164 C165 H16A 109.5 . . ?
C164 C165 H16B 109.5 . . ?
H16A C165 H16B 109.5 . . ?
C164 C165 H16C 109.5 . . ?
H16A C165 H16C 109.5 . . ?
H16B C165 H16C 109.5 . . ?
N168 C169 C171 119(2) . . ?
N168 C169 C170 109(2) . . ?
C171 C169 C170 131(2) . . ?
N166 C170 C169 103(2) . . ?
N166 C170 H170 128.5 . . ?
C169 C170 H170 128.5 . . ?
O178 C178 N177 129(2) . . ?
O178 C178 C179 117(2) . . ?
N177 C178 C179 114(2) . . ?
N121 C179 C180 111(2) . . ?
N121 C179 C178 106.8(19) . . ?
C180 C179 C178 102(2) . . ?
N121 C179 H179 112.1 . . ?
C180 C179 H179 112.1 . . ?
C178 C179 H179 112.1 . . ?
C179 C180 H18A 109.5 . . ?
C179 C180 H18B 109.5 . . ?
H18A C180 H18B 109.5 . . ?
C179 C180 H18C 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C185 N181 N182 108(2) . . ?
C185 N181 C239 127.6(19) . . ?
N182 N181 C239 124(2) . . ?
N183 N182 N181 110(2) . . ?
N182 N183 C184 112(2) . . ?
C188 N187 C186 121(2) . . ?
C193 N192 C188 130(3) . . ?
C193 N192 H192 114.9 . . ?
C188 N192 H192 114.9 . . ?
C200 N196 N197 108.0 . . ?
C200 N196 C194 132(2) . . ?
N197 N196 C194 120(2) . . ?
N198 N197 N196 108.0 . . ?
N197 N198 C199 108.0 . . ?
C201 C199 N198 115(2) . . ?
C201 C199 C200 137(2) . . ?
N198 C199 C200 108.0 . . ?
N196 C200 C199 108.0 . . ?
N196 C200 H200 126.0 . . ?
C199 C200 H200 126.0 . . ?
C203 N202 C201 118(2) . . ?
C208 N207 C203 133(2) . . ?
C208 N207 H207 113.3 . . ?
C203 N207 H207 113.3 . . ?
N212 N211 C209 123(2) . . ?
N212 N211 C215 111(2) . . ?
C209 N211 C215 125.5(18) . . ?
N211 N212 N213 109(2) . . ?
N212 N213 C214 107.6(19) . . ?
C218 N217 C216 118(2) . . ?
C223 N222 C218 129(2) . . ?
C223 N222 H222 115.3 . . ?
C218 N222 H222 115.3 . . ?
C230 N226 N227 114.9(17) . . ?
C230 N226 C224 129(2) . . ?
N227 N226 C224 116(2) . . ?
N228 N227 N226 103(2) . . ?
N227 N228 C229 114.1(19) . . ?
C233 N232 C231 117.4(17) . . ?
C238 N237 C233 127.5(17) . . ?
C238 N237 H237 116.2 . . ?
C233 N237 H237 116.2 . . ?
C186 C184 N183 127(3) . . ?
C186 C184 C185 133(3) . . ?
N183 C184 C185 101(2) . . ?
N181 C185 C184 108(2) . . ?
N181 C185 H185 125.9 . . ?
C184 C185 H185 125.9 . . ?
C184 C186 N187 118(2) . . ?
C184 C186 C191 124(3) . . ?
N187 C186 C191 118(3) . . ?
N187 C188 N192 114(3) . . ?
N187 C188 C189 127(3) . . ?
N192 C188 C189 119(3) . . ?
C188 C189 C190 108(3) . . ?
C188 C189 H189 126.1 . . ?
C190 C189 H189 126.1 . . ?
C191 C190 C189 126(3) . . ?
C191 C190 H190 117.2 . . ?
C189 C190 H190 117.2 . . ?
C190 C191 C186 119(3) . . ?
C190 C191 H191 120.6 . . ?
C186 C191 H191 120.6 . . ?
O193 C193 N192 122(3) . . ?
O193 C193 C194 122(3) . . ?
N192 C193 C194 115(3) . . ?
N196 C194 C195 117(3) . . ?
N196 C194 C193 107(3) . . ?
C195 C194 C193 117(3) . . ?
N196 C194 H194 105.0 . . ?
C195 C194 H194 105.0 . . ?
C193 C194 H194 105.0 . . ?
C194 C195 H19A 109.5 . . ?
C194 C195 H19B 109.5 . . ?
H19A C195 H19B 109.5 . . ?
C194 C195 H19C 109.5 . . ?
H19A C195 H19C 109.5 . . ?
H19B C195 H19C 109.5 . . ?
N202 C201 C199 110(3) . . ?
N202 C201 C206 122(3) . . ?
C199 C201 C206 127(3) . . ?
N202 C203 N207 120(2) . . ?
N202 C203 C204 125(2) . . ?
N207 C203 C204 114(2) . . ?
C205 C204 C203 108(3) . . ?
C205 C204 H204 126.2 . . ?
C203 C204 H204 126.2 . . ?
C206 C205 C204 126(3) . . ?
C206 C205 H205 117.1 . . ?
C204 C205 H205 117.1 . . ?
C205 C206 C201 120(3) . . ?
C205 C206 H206 119.9 . . ?
C201 C206 H206 119.9 . . ?
O208 C208 N207 123(2) . . ?
O208 C208 C209 116(2) . . ?
N207 C208 C209 120(2) . . ?
N211 C209 C208 118(2) . . ?
N211 C209 C210 109(2) . . ?
C208 C209 C210 110.0(19) . . ?
N211 C209 H209 106.1 . . ?
C208 C209 H209 106.1 . . ?
C210 C209 H209 106.1 . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C215 C214 C216 133(2) . . ?
C215 C214 N213 106(2) . . ?
C216 C214 N213 120(2) . . ?
C214 C215 N211 106.2(18) . . ?
C214 C215 H215 126.9 . . ?
N211 C215 H215 126.9 . . ?
C221 C216 C214 122(3) . . ?
C221 C216 N217 126(3) . . ?
C214 C216 N217 111(2) . . ?
C219 C218 N217 121(3) . . ?
C219 C218 N222 129(3) . . ?
N217 C218 N222 110(2) . . ?
C218 C219 C220 124(3) . . ?
C218 C219 H219 118.0 . . ?
C220 C219 H219 118.0 . . ?
C221 C220 C219 119(3) . . ?
C221 C220 H220 120.5 . . ?
C219 C220 H220 120.5 . . ?
C216 C221 C220 113(3) . . ?
C216 C221 H221 123.5 . . ?
C220 C221 H221 123.5 . . ?
O223 C223 N222 124(3) . . ?
O223 C223 C224 115(2) . . ?
N222 C223 C224 121(2) . . ?
N226 C224 C225 111.8(18) . . ?
N226 C224 C223 111(2) . . ?
C225 C224 C223 117(2) . . ?
N226 C224 H224 105.3 . . ?
C225 C224 H224 105.3 . . ?
C223 C224 H224 105.3 . . ?
C224 C225 H22A 109.5 . . ?
C224 C225 H22B 109.5 . . ?
H22A C225 H22B 109.5 . . ?
C224 C225 H22C 109.5 . . ?
H22A C225 H22C 109.5 . . ?
H22B C225 H22C 109.5 . . ?
N228 C229 C231 127(2) . . ?
N228 C229 C230 105.2(18) . . ?
C231 C229 C230 128(2) . . ?
N226 C230 C229 102.9(18) . . ?
N226 C230 H230 128.5 . . ?
C229 C230 H230 128.5 . . ?
N232 C231 C229 120.7(19) . . ?
N232 C231 C236 124(2) . . ?
C229 C231 C236 115(2) . . ?
N232 C233 C234 125.8(19) . . ?
N232 C233 N237 112.7(17) . . ?
C234 C233 N237 121.5(19) . . ?
C233 C234 C235 117(2) . . ?
C233 C234 H234 121.5 . . ?
C235 C234 H234 121.5 . . ?
C236 C235 C234 122(2) . . ?
C236 C235 H235 119.2 . . ?
C234 C235 H235 119.2 . . ?
C235 C236 C231 114(2) . . ?
C235 C236 H236 123.2 . . ?
C231 C236 H236 123.2 . . ?
O238 C238 N237 124(2) . . ?
O238 C238 C239 116(2) . . ?
N237 C238 C239 119.6(17) . . ?
N181 C239 C238 113.4(18) . . ?
N181 C239 C240 111(2) . . ?
C238 C239 C240 108(2) . . ?
N181 C239 H239 108.0 . . ?
C238 C239 H239 108.0 . . ?
C240 C239 H239 108.0 . . ?
C239 C240 H24A 109.5 . . ?
C239 C240 H24B 109.5 . . ?
H24A C240 H24B 109.5 . . ?
C239 C240 H24C 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
N242 N241 C245 116(2) . . ?
N242 N241 C299 117(2) . . ?
C245 N241 C299 127(2) . . ?
N241 N242 N243 109(2) . . ?
C244 N243 N242 104(2) . . ?
C246 N247 C248 118(2) . . ?
C253 N252 C248 124(3) . . ?
C253 N252 H252 117.9 . . ?
C248 N252 H252 117.9 . . ?
C254 N256 N257 124.4(19) . . ?
C254 N256 C260 127.2(19) . . ?
N257 N256 C260 108.0 . . ?
N258 N257 N256 108.0 . . ?
N257 N258 C259 108.0 . . ?
C261 C259 N258 123.7(18) . . ?
C261 C259 C260 127.9(18) . . ?
N258 C259 C260 108.0 . . ?
C259 C260 N256 108.0 . . ?
C259 C260 H260 126.0 . . ?
N256 C260 H260 126.0 . . ?
C259 C261 N262 115.9(16) . . ?
C259 C261 C266 124.0(16) . . ?
N262 C261 C266 120.0 . . ?
C261 N262 C263 120.0 . . ?
N267 C263 N262 111.7(16) . . ?
N267 C263 C264 128.2(16) . . ?
N262 C263 C264 120.0 . . ?
C265 C264 C263 120.0 . . ?
C265 C264 H264 120.0 . . ?
C263 C264 H264 120.0 . . ?
C264 C265 C266 120.0 . . ?
C264 C265 H265 120.0 . . ?
C266 C265 H265 120.0 . . ?
C265 C266 C261 120.0 . . ?
C265 C266 H266 120.0 . . ?
C261 C266 H266 120.0 . . ?
C263 N267 C268 131(2) . . ?
C263 N267 H267 114.6 . . ?
C268 N267 H267 114.6 . . ?
C275 N271 C269 134(3) . . ?
C275 N271 N272 107(2) . . ?
C269 N271 N272 117(2) . . ?
N273 N272 N271 105(2) . . ?
N272 N273 C274 114(2) . . ?
C278 N277 C276 113(2) . . ?
C283 N282 C278 131(2) . . ?
C283 N282 H282 114.5 . . ?
C278 N282 H282 114.5 . . ?
N287 N286 C284 120(2) . . ?
N287 N286 C290 113.4(19) . . ?
C284 N286 C290 125.8(19) . . ?
N286 N287 N288 107(2) . . ?
N287 N288 C289 107(2) . . ?
N292 C291 C296 120.0 . . ?
N292 C291 C289 117.9(15) . . ?
C296 C291 C289 122.1(15) . . ?
C291 N292 C293 120.0 . . ?
C294 C293 N292 120.0 . . ?
C294 C293 N297 129.4(12) . . ?
N292 C293 N297 110.1(12) . . ?
C293 C294 C295 120.0 . . ?
C293 C294 H294 120.0 . . ?
C295 C294 H294 120.0 . . ?
C294 C295 C296 120.0 . . ?
C294 C295 H295 120.0 . . ?
C296 C295 H295 120.0 . . ?
C295 C296 C291 120.0 . . ?
C295 C296 H296 120.0 . . ?
C291 C296 H296 120.0 . . ?
C298 N297 C293 128(2) . . ?
C298 N297 H297 116.2 . . ?
C293 N297 H297 116.2 . . ?
N243 C244 C245 108(3) . . ?
N243 C244 C246 122(3) . . ?
C245 C244 C246 129(3) . . ?
N241 C245 C244 103(3) . . ?
N241 C245 H245 128.4 . . ?
C244 C245 H245 128.4 . . ?
N247 C246 C251 126(3) . . ?
N247 C246 C244 119(2) . . ?
C251 C246 C244 115(3) . . ?
C249 C248 N247 123(3) . . ?
C249 C248 N252 124(3) . . ?
N247 C248 N252 113(2) . . ?
C248 C249 C250 118(3) . . ?
C248 C249 H249 121.1 . . ?
C250 C249 H249 121.1 . . ?
C251 C250 C249 124(3) . . ?
C251 C250 H250 118.1 . . ?
C249 C250 H250 118.1 . . ?
C250 C251 C246 112(3) . . ?
C250 C251 H251 124.1 . . ?
C246 C251 H251 124.1 . . ?
O253 C253 N252 132(3) . . ?
O253 C253 C254 117(3) . . ?
N252 C253 C254 111(2) . . ?
N256 C254 C253 110(3) . . ?
N256 C254 C255 106(2) . . ?
C253 C254 C255 109(2) . . ?
N256 C254 H254 110.7 . . ?
C253 C254 H254 110.7 . . ?
C255 C254 H254 110.7 . . ?
C254 C255 H25A 109.5 . . ?
C254 C255 H25B 109.5 . . ?
H25A C255 H25B 109.5 . . ?
C254 C255 H25C 109.5 . . ?
H25A C255 H25C 109.5 . . ?
H25B C255 H25C 109.5 . . ?
O268 C268 N267 120(3) . . ?
O268 C268 C269 120(3) . . ?
N267 C268 C269 120(2) . . ?
N271 C269 C268 117(3) . . ?
N271 C269 C270 112(3) . . ?
C268 C269 C270 115(2) . . ?
N271 C269 H269 103.4 . . ?
C268 C269 H269 103.4 . . ?
C270 C269 H269 103.4 . . ?
C269 C270 H27A 109.5 . . ?
C269 C270 H27B 109.5 . . ?
H27A C270 H27B 109.5 . . ?
C269 C270 H27C 109.5 . . ?
H27A C270 H27C 109.5 . . ?
H27B C270 H27C 109.5 . . ?
N273 C274 C275 107(2) . . ?
N273 C274 C276 121(2) . . ?
C275 C274 C276 132(2) . . ?
N271 C275 C274 108(2) . . ?
N271 C275 H275 126.1 . . ?
C274 C275 H275 126.1 . . ?
C281 C276 N277 126(2) . . ?
C281 C276 C274 116(3) . . ?
N277 C276 C274 114.8(19) . . ?
N277 C278 C279 128(3) . . ?
N277 C278 N282 111(2) . . ?
C279 C278 N282 121(3) . . ?
C278 C279 C280 116(3) . . ?
C278 C279 H279 122.0 . . ?
C280 C279 H279 122.0 . . ?
C279 C280 C281 120(2) . . ?
C279 C280 H280 119.9 . . ?
C281 C280 H280 119.9 . . ?
C276 C281 C280 114(3) . . ?
C276 C281 H281 123.0 . . ?
C280 C281 H281 123.0 . . ?
O283 C283 N282 119(3) . . ?
O283 C283 C284 122(2) . . ?
N282 C283 C284 119(2) . . ?
N286 C284 C283 110(2) . . ?
N286 C284 C285 110(2) . . ?
C283 C284 C285 105.1(19) . . ?
N286 C284 H284 110.5 . . ?
C283 C284 H284 110.5 . . ?
C285 C284 H284 110.5 . . ?
C284 C285 H28A 109.5 . . ?
C284 C285 H28B 109.5 . . ?
H28A C285 H28B 109.5 . . ?
C284 C285 H28C 109.5 . . ?
H28A C285 H28C 109.5 . . ?
H28B C285 H28C 109.5 . . ?
N288 C289 C291 123(2) . . ?
N288 C289 C290 110(2) . . ?
C291 C289 C290 126(3) . . ?
N286 C290 C289 102(2) . . ?
N286 C290 H290 129.2 . . ?
C289 C290 H290 129.2 . . ?
O298 C298 N297 125(3) . . ?
O298 C298 C299 120(2) . . ?
N297 C298 C299 115(2) . . ?
N241 C299 C298 109(2) . . ?
N241 C299 C300 117(2) . . ?
C298 C299 C300 111(2) . . ?
N241 C299 H299 106.4 . . ?
C298 C299 H299 106.4 . . ?
C300 C299 H299 106.4 . . ?
C299 C300 H30D 109.5 . . ?
C299 C300 H30E 109.5 . . ?
H30D C300 H30E 109.5 . . ?
C299 C300 H30F 109.5 . . ?
H30D C300 H30F 109.5 . . ?
H30E C300 H30F 109.5 . . ?
C305 N301 N302 118(2) . . ?
C305 N301 C359 125.9(18) . . ?
N302 N301 C359 116(2) . . ?
N301 N302 N303 102(2) . . ?
C304 N303 N302 110(2) . . ?
C306 N307 C308 116(2) . . ?
C313 N312 C308 131(2) . . ?
C313 N312 H312 114.3 . . ?
C308 N312 H312 114.3 . . ?
C314 N316 C320 129.3(15) . . ?
C314 N316 N317 122.7(15) . . ?
C320 N316 N317 108.0 . . ?
N318 N317 N316 108.0 . . ?
N317 N318 C319 108.0 . . ?
C320 C319 N318 108.0 . . ?
C320 C319 C321 130.4(16) . . ?
N318 C319 C321 121.5(16) . . ?
C319 C320 N316 108.0 . . ?
C319 C320 H320 126.0 . . ?
N316 C320 H320 126.0 . . ?
N322 C321 C326 120.0 . . ?
N322 C321 C319 116.5(16) . . ?
C326 C321 C319 123.4(16) . . ?
C323 N322 C321 120.0 . . ?
N322 C323 C324 120.0 . . ?
N322 C323 N327 112.6(14) . . ?
C324 C323 N327 126.5(14) . . ?
C323 C324 C325 120.0 . . ?
C323 C324 H324 120.0 . . ?
C325 C324 H324 120.0 . . ?
C326 C325 C324 120.0 . . ?
C326 C325 H325 120.0 . . ?
C324 C325 H325 120.0 . . ?
C325 C326 C321 120.0 . . ?
C325 C326 H326 120.0 . . ?
C321 C326 H326 120.0 . . ?
C328 N327 C323 129.4(15) . . ?
C328 N327 H327 115.3 . . ?
C323 N327 H327 115.3 . . ?
C329 N331 N332 126(3) . . ?
C329 N331 C335 125(3) . . ?
N332 N331 C335 108.0 . . ?
N333 N332 N331 108.0 . . ?
N332 N333 C334 108.0 . . ?
C336 C334 N333 119(3) . . ?
C336 C334 C335 133(3) . . ?
N333 C334 C335 108.0 . . ?
C334 C335 N331 108.0 . . ?
C334 C335 H335 126.0 . . ?
N331 C335 H335 126.0 . . ?
C334 C336 N337 117(2) . . ?
C334 C336 C341 123(2) . . ?
N337 C336 C341 120.0 . . ?
C338 N337 C336 120.0 . . ?
N342 C338 C339 130.4(16) . . ?
N342 C338 N337 109.1(16) . . ?
C339 C338 N337 120.0 . . ?
C340 C339 C338 120.0 . . ?
C340 C339 H339 120.0 . . ?
C338 C339 H339 120.0 . . ?
C339 C340 C341 120.0 . . ?
C339 C340 H340 120.0 . . ?
C341 C340 H340 120.0 . . ?
C340 C341 C336 120.0 . . ?
C340 C341 H341 120.0 . . ?
C336 C341 H341 120.0 . . ?
C338 N342 C343 120(2) . . ?
C338 N342 H342 119.9 . . ?
C343 N342 H342 119.9 . . ?
C350 N346 N347 108(2) . . ?
C350 N346 C344 128(2) . . ?
N347 N346 C344 122.9(19) . . ?
N348 N347 N346 111.3(19) . . ?
N347 N348 C349 106.2(19) . . ?
C353 N352 C351 114.7(19) . . ?
C358 N357 C353 134(2) . . ?
C358 N357 H357 113.0 . . ?
C353 N357 H357 113.0 . . ?
N303 C304 C305 110(2) . . ?
N303 C304 C306 122(2) . . ?
C305 C304 C306 128(2) . . ?
N301 C305 C304 99.9(19) . . ?
N301 C305 H305 130.0 . . ?
C304 C305 H305 130.0 . . ?
N307 C306 C311 120(2) . . ?
N307 C306 C304 120(2) . . ?
C311 C306 C304 119(2) . . ?
N307 C308 C309 128(2) . . ?
N307 C308 N312 113(2) . . ?
C309 C308 N312 118(3) . . ?
C308 C309 C310 116(3) . . ?
C308 C309 H309 122.1 . . ?
C310 C309 H309 122.1 . . ?
C311 C310 C309 121(2) . . ?
C311 C310 H310 119.6 . . ?
C309 C310 H310 119.6 . . ?
C310 C311 C306 119(3) . . ?
C310 C311 H311 120.7 . . ?
C306 C311 H311 120.7 . . ?
O313 C313 N312 124(2) . . ?
O313 C313 C314 117(3) . . ?
N312 C313 C314 118(2) . . ?
N316 C314 C315 112(2) . . ?
N316 C314 C313 106.2(17) . . ?
C315 C314 C313 107(2) . . ?
N316 C314 H314 110.6 . . ?
C315 C314 H314 110.6 . . ?
C313 C314 H314 110.6 . . ?
C314 C315 H31A 109.5 . . ?
C314 C315 H31B 109.5 . . ?
H31A C315 H31B 109.5 . . ?
C314 C315 H31C 109.5 . . ?
H31A C315 H31C 109.5 . . ?
H31B C315 H31C 109.5 . . ?
O328 C328 N327 117(2) . . ?
O328 C328 C329 134(3) . . ?
N327 C328 C329 107.7(19) . . ?
N331 C329 C328 98(3) . . ?
N331 C329 C330 116(3) . . ?
C328 C329 C330 100(3) . . ?
N331 C329 H329 113.9 . . ?
C328 C329 H329 113.9 . . ?
C330 C329 H329 113.9 . . ?
C329 C330 H33A 109.5 . . ?
C329 C330 H33B 109.5 . . ?
H33A C330 H33B 109.5 . . ?
C329 C330 H33C 109.5 . . ?
H33A C330 H33C 109.5 . . ?
H33B C330 H33C 109.5 . . ?
O343 C343 N342 126(3) . . ?
O343 C343 C344 121(3) . . ?
N342 C343 C344 113(2) . . ?
N346 C344 C345 111(2) . . ?
N346 C344 C343 112(2) . . ?
C345 C344 C343 110(2) . . ?
N346 C344 H344 107.9 . . ?
C345 C344 H344 107.9 . . ?
C343 C344 H344 107.9 . . ?
C344 C345 H34A 109.5 . . ?
C344 C345 H34B 109.5 . . ?
H34A C345 H34B 109.5 . . ?
C344 C345 H34C 109.5 . . ?
H34A C345 H34C 109.5 . . ?
H34B C345 H34C 109.5 . . ?
C351 C349 C350 133(2) . . ?
C351 C349 N348 122(2) . . ?
C350 C349 N348 105(2) . . ?
N346 C350 C349 108(2) . . ?
N346 C350 H350 125.8 . . ?
C349 C350 H350 125.8 . . ?
C356 C351 N352 122(2) . . ?
C356 C351 C349 125(2) . . ?
N352 C351 C349 113.2(18) . . ?
N352 C353 C354 130(3) . . ?
N352 C353 N357 113(2) . . ?
C354 C353 N357 117(2) . . ?
C353 C354 C355 109(3) . . ?
C353 C354 H354 125.7 . . ?
C355 C354 H354 125.7 . . ?
C356 C355 C354 120(3) . . ?
C356 C355 H355 120.1 . . ?
C354 C355 H355 120.1 . . ?
C355 C356 C351 124(3) . . ?
C355 C356 H356 117.8 . . ?
C351 C356 H356 117.8 . . ?
O358 C358 N357 116(3) . . ?
O358 C358 C359 127(2) . . ?
N357 C358 C359 117(2) . . ?
C360 C359 C358 114(2) . . ?
C360 C359 N301 111.7(19) . . ?
C358 C359 N301 106(2) . . ?
C360 C359 H359 108.5 . . ?
C358 C359 H359 108.5 . . ?
N301 C359 H359 108.5 . . ?
C359 C360 H36A 109.5 . . ?
C359 C360 H36B 109.5 . . ?
H36A C360 H36B 109.5 . . ?
C359 C360 H36C 109.5 . . ?
H36A C360 H36C 109.5 . . ?
H36B C360 H36C 109.5 . . ?
C365 N361 N362 111(3) . . ?
C365 N361 C419 133(2) . . ?
N362 N361 C419 115(3) . . ?
N361 N362 N363 106(2) . . ?
C364 N363 N362 108(2) . . ?
C368 N367 C366 116(3) . . ?
C373 N372 C368 126(3) . . ?
C373 N372 H372 117.0 . . ?
C368 N372 H372 117.0 . . ?
C380 N376 N377 112.1(19) . . ?
C380 N376 C374 131(2) . . ?
N377 N376 C374 117(2) . . ?
N378 N377 N376 104(2) . . ?
N377 N378 C379 110(2) . . ?
C381 N382 C383 121(2) . . ?
C383 N387 C388 129(2) . . ?
C383 N387 H387 115.4 . . ?
C388 N387 H387 115.4 . . ?
N392 N391 C389 124(2) . . ?
N392 N391 C395 108(2) . . ?
C389 N391 C395 128(2) . . ?
N393 N392 N391 110(2) . . ?
N392 N393 C394 106(2) . . ?
N397 C396 C401 120.0 . . ?
N397 C396 C394 114.1(18) . . ?
C401 C396 C394 125.8(18) . . ?
C398 N397 C396 120.0 . . ?
N402 C398 C399 132.4(18) . . ?
N402 C398 N397 107.5(18) . . ?
C399 C398 N397 120.0 . . ?
C398 C399 C400 120.0 . . ?
C398 C399 H399 120.0 . . ?
C400 C399 H399 120.0 . . ?
C399 C400 C401 120.0 . . ?
C399 C400 H400 120.0 . . ?
C401 C400 H400 120.0 . . ?
C400 C401 C396 120.0 . . ?
C400 C401 H401 120.0 . . ?
C396 C401 H401 120.0 . . ?
C398 N402 C403 121(3) . . ?
C398 N402 H402 119.7 . . ?
C403 N402 H402 119.7 . . ?
C404 N406 C410 131(3) . . ?
C404 N406 N407 121(3) . . ?
C410 N406 N407 108.0 . . ?
N408 N407 N406 108.0 . . ?
N407 N408 C409 108.0 . . ?
C411 C409 C410 131(2) . . ?
C411 C409 N408 120(2) . . ?
C410 C409 N408 108.0 . . ?
C409 C410 N406 108.0 . . ?
C409 C410 H410 126.0 . . ?
N406 C410 H410 126.0 . . ?
C409 C411 N412 115.8(19) . . ?
C409 C411 C416 123.8(19) . . ?
N412 C411 C416 120.0 . . ?
C411 N412 C413 120.0 . . ?
N417 C413 N412 112.8(18) . . ?
N417 C413 C414 126.9(18) . . ?
N412 C413 C414 120.0 . . ?
C415 C414 C413 120.0 . . ?
C415 C414 H414 120.0 . . ?
C413 C414 H414 120.0 . . ?
C414 C415 C416 120.0 . . ?
C414 C415 H415 120.0 . . ?
C416 C415 H415 120.0 . . ?
C415 C416 C411 120.0 . . ?
C415 C416 H416 120.0 . . ?
C411 C416 H416 120.0 . . ?
C413 N417 C418 123(2) . . ?
C413 N417 H417 118.4 . . ?
C418 N417 H417 118.4 . . ?
N363 C364 C365 105(3) . . ?
N363 C364 C366 125(3) . . ?
C365 C364 C366 130(2) . . ?
N361 C365 C364 110(3) . . ?
N361 C365 H365 125.1 . . ?
C364 C365 H365 125.1 . . ?
C371 C366 C364 124(3) . . ?
C371 C366 N367 118(3) . . ?
C364 C366 N367 118(2) . . ?
C369 C368 N367 128(3) . . ?
C369 C368 N372 128(3) . . ?
N367 C368 N372 103(3) . . ?
C368 C369 C370 121(4) . . ?
C368 C369 H369 119.7 . . ?
C370 C369 H369 119.7 . . ?
C371 C370 C369 113(3) . . ?
C371 C370 H370 123.7 . . ?
C369 C370 H370 123.7 . . ?
C366 C371 C370 124(3) . . ?
C366 C371 H371 117.9 . . ?
C370 C371 H371 117.9 . . ?
O373 C373 N372 121(3) . . ?
O373 C373 C374 121(3) . . ?
N372 C373 C374 119(3) . . ?
N376 C374 C373 109(2) . . ?
N376 C374 C375 115(2) . . ?
C373 C374 C375 112(2) . . ?
N376 C374 H374 106.7 . . ?
C373 C374 H374 106.7 . . ?
C375 C374 H374 106.7 . . ?
C374 C375 H37A 109.5 . . ?
C374 C375 H37B 109.5 . . ?
H37A C375 H37B 109.5 . . ?
C374 C375 H37C 109.5 . . ?
H37A C375 H37C 109.5 . . ?
H37B C375 H37C 109.5 . . ?
C380 C379 N378 106(2) . . ?
C380 C379 C381 133(3) . . ?
N378 C379 C381 120(2) . . ?
N376 C380 C379 108(2) . . ?
N376 C380 H380 126.2 . . ?
C379 C380 H380 126.2 . . ?
N382 C381 C386 123(2) . . ?
N382 C381 C379 119(2) . . ?
C386 C381 C379 118(2) . . ?
N387 C383 N382 118(2) . . ?
N387 C383 C384 125(2) . . ?
N382 C383 C384 117(2) . . ?
C385 C384 C383 121(2) . . ?
C385 C384 H384 119.4 . . ?
C383 C384 H384 119.4 . . ?
C384 C385 C386 122(2) . . ?
C384 C385 H385 118.9 . . ?
C386 C385 H385 118.9 . . ?
C385 C386 C381 116(2) . . ?
C385 C386 H386 122.0 . . ?
C381 C386 H386 122.0 . . ?
O388 C388 N387 125(3) . . ?
O388 C388 C389 118(2) . . ?
N387 C388 C389 116(2) . . ?
N391 C389 C388 113(3) . . ?
N391 C389 C390 108(2) . . ?
C388 C389 C390 108(3) . . ?
N391 C389 H389 109.0 . . ?
C388 C389 H389 109.0 . . ?
C390 C389 H389 109.0 . . ?
C389 C390 H39A 109.5 . . ?
C389 C390 H39B 109.5 . . ?
H39A C390 H39B 109.5 . . ?
C389 C390 H39C 109.5 . . ?
H39A C390 H39C 109.5 . . ?
H39B C390 H39C 109.5 . . ?
C395 C394 C396 133(3) . . ?
C395 C394 N393 108(3) . . ?
C396 C394 N393 118(2) . . ?
C394 C395 N391 107(3) . . ?
C394 C395 H395 126.6 . . ?
N391 C395 H395 126.6 . . ?
O403 C403 N402 130(3) . . ?
O403 C403 C404 120(3) . . ?
N402 C403 C404 110(3) . . ?
N406 C404 C403 112(3) . . ?
N406 C404 C405 106(3) . . ?
C403 C404 C405 112(3) . . ?
N406 C404 H404 108.9 . . ?
C403 C404 H404 108.9 . . ?
C405 C404 H404 108.9 . . ?
C404 C405 H40A 109.5 . . ?
C404 C405 H40B 109.5 . . ?
H40A C405 H40B 109.5 . . ?
C404 C405 H40C 109.5 . . ?
H40A C405 H40C 109.5 . . ?
H40B C405 H40C 109.5 . . ?
O418 C418 N417 125(2) . . ?
O418 C418 C419 123(3) . . ?
N417 C418 C419 113(2) . . ?
N361 C419 C418 109(2) . . ?
N361 C419 C420 117(2) . . ?
C418 C419 C420 103(2) . . ?
N361 C419 H419 109.3 . . ?
C418 C419 H419 109.3 . . ?
C420 C419 H419 109.3 . . ?
C419 C420 H42A 109.5 . . ?
C419 C420 H42B 109.5 . . ?
H42A C420 H42B 109.5 . . ?
C419 C420 H42C 109.5 . . ?
H42A C420 H42C 109.5 . . ?
H42B C420 H42C 109.5 . . ?
C425 N421 N422 115(2) . . ?
C425 N421 C479 125(2) . . ?
N422 N421 C479 121(2) . . ?
N423 N422 N421 105(2) . . ?
N422 N423 C424 110(2) . . ?
N427 C426 C431 120.0 . . ?
N427 C426 C424 114.0(17) . . ?
C431 C426 C424 125.9(17) . . ?
C428 N427 C426 120.0 . . ?
N432 C428 C429 130.4(16) . . ?
N432 C428 N427 109.4(16) . . ?
C429 C428 N427 120.0 . . ?
C428 C429 C430 120.0 . . ?
C428 C429 H429 120.0 . . ?
C430 C429 H429 120.0 . . ?
C429 C430 C431 120.0 . . ?
C429 C430 H430 120.0 . . ?
C431 C430 H430 120.0 . . ?
C430 C431 C426 120.0 . . ?
C430 C431 H431 120.0 . . ?
C426 C431 H431 120.0 . . ?
C428 N432 C433 124.8(19) . . ?
C428 N432 H432 117.6 . . ?
C433 N432 H432 117.6 . . ?
N437 N436 C440 111(3) . . ?
N437 N436 C434 125(3) . . ?
C440 N436 C434 124(3) . . ?
N436 N437 N438 110(3) . . ?
N437 N438 C439 110(3) . . ?
C441 N442 C443 109(2) . . ?
C448 N447 C443 125(3) . . ?
C448 N447 H447 117.4 . . ?
C443 N447 H447 117.4 . . ?
N452 N451 C455 111(2) . . ?
N452 N451 C449 118(3) . . ?
C455 N451 C449 131(2) . . ?
N453 N452 N451 105(2) . . ?
N452 N453 C454 107(2) . . ?
N457 C456 C461 120.0 . . ?
N457 C456 C454 112.9(15) . . ?
C461 C456 C454 126.9(15) . . ?
C458 N457 C456 120.0 . . ?
N457 C458 C459 120.0 . . ?
N457 C458 N462 113.7(15) . . ?
C459 C458 N462 126.3(15) . . ?
C460 C459 C458 120.0 . . ?
C460 C459 H459 120.0 . . ?
C458 C459 H459 120.0 . . ?
C461 C460 C459 120.0 . . ?
C461 C460 H460 120.0 . . ?
C459 C460 H460 120.0 . . ?
C460 C461 C456 120.0 . . ?
C460 C461 H461 120.0 . . ?
C456 C461 H461 120.0 . . ?
C463 N462 C458 131(2) . . ?
C463 N462 H462 114.7 . . ?
C458 N462 H462 114.7 . . ?
C464 N466 C470 134.8(18) . . ?
C464 N466 N467 117.2(18) . . ?
C470 N466 N467 108.0 . . ?
N466 N467 N468 108.0 . . ?
C469 N468 N467 108.0 . . ?
C471 C469 N468 118.0(19) . . ?
C471 C469 C470 134.0(19) . . ?
N468 C469 C470 108.0 . . ?
N466 C470 C469 108.0 . . ?
N466 C470 H470 126.0 . . ?
C469 C470 H470 126.0 . . ?
C473 N472 C471 118(2) . . ?
C478 N477 C473 128(2) . . ?
C478 N477 H477 116.0 . . ?
C473 N477 H477 116.0 . . ?
C426 C424 C425 131(3) . . ?
C426 C424 N423 123(2) . . ?
C425 C424 N423 105(3) . . ?
N421 C425 C424 104(2) . . ?
N421 C425 H425 128.1 . . ?
C424 C425 H425 128.1 . . ?
O433 C433 N432 125(2) . . ?
O433 C433 C434 121(2) . . ?
N432 C433 C434 115(2) . . ?
C433 C434 N436 106(2) . . ?
C433 C434 C435 110(2) . . ?
N436 C434 C435 109(2) . . ?
C433 C434 H434 110.5 . . ?
N436 C434 H434 110.5 . . ?
C435 C434 H434 110.5 . . ?
C434 C435 H43A 109.5 . . ?
C434 C435 H43B 109.5 . . ?
H43A C435 H43B 109.5 . . ?
C434 C435 H43C 109.5 . . ?
H43A C435 H43C 109.5 . . ?
H43B C435 H43C 109.5 . . ?
N438 C439 C440 101(3) . . ?
N438 C439 C441 125(3) . . ?
C440 C439 C441 134(3) . . ?
N436 C440 C439 109(3) . . ?
N436 C440 H440 125.7 . . ?
C439 C440 H440 125.7 . . ?
N442 C441 C446 130(3) . . ?
N442 C441 C439 114(2) . . ?
C446 C441 C439 115(3) . . ?
C444 C443 N442 128(3) . . ?
C444 C443 N447 125(3) . . ?
N442 C443 N447 107(2) . . ?
C445 C444 C443 118(3) . . ?
C445 C444 H444 120.8 . . ?
C443 C444 H444 120.8 . . ?
C444 C445 C446 122(3) . . ?
C444 C445 H445 119.0 . . ?
C446 C445 H445 119.0 . . ?
C441 C446 C445 111(3) . . ?
C441 C446 H446 124.6 . . ?
C445 C446 H446 124.6 . . ?
O448 C448 N447 125(3) . . ?
O448 C448 C449 121(2) . . ?
N447 C448 C449 115(2) . . ?
N451 C449 C450 110(3) . . ?
N451 C449 C448 110(2) . . ?
C450 C449 C448 104(2) . . ?
N451 C449 H449 110.5 . . ?
C450 C449 H449 110.5 . . ?
C448 C449 H449 110.5 . . ?
C449 C450 H45D 109.5 . . ?
C449 C450 H45E 109.5 . . ?
H45D C450 H45E 109.5 . . ?
C449 C450 H45F 109.5 . . ?
H45D C450 H45F 109.5 . . ?
H45E C450 H45F 109.5 . . ?
C455 C454 N453 113(3) . . ?
C455 C454 C456 129(3) . . ?
N453 C454 C456 118(2) . . ?
C454 C455 N451 104(2) . . ?
C454 C455 H455 128.2 . . ?
N451 C455 H455 128.2 . . ?
O463 C463 N462 120(3) . . ?
O463 C463 C464 126(3) . . ?
N462 C463 C464 112(2) . . ?
N466 C464 C465 115(2) . . ?
N466 C464 C463 104.8(19) . . ?
C465 C464 C463 116(2) . . ?
N466 C464 H464 107.0 . . ?
C465 C464 H464 107.0 . . ?
C463 C464 H464 107.0 . . ?
C464 C465 H46A 109.5 . . ?
C464 C465 H46B 109.5 . . ?
H46A C465 H46B 109.5 . . ?
C464 C465 H46C 109.5 . . ?
H46A C465 H46C 109.5 . . ?
H46B C465 H46C 109.5 . . ?
C469 C471 C476 123(3) . . ?
C469 C471 N472 118(2) . . ?
C476 C471 N472 118(3) . . ?
N472 C473 C474 121(3) . . ?
N472 C473 N477 111(2) . . ?
C474 C473 N477 127(3) . . ?
C473 C474 C475 123(3) . . ?
C473 C474 H474 118.3 . . ?
C475 C474 H474 118.3 . . ?
C476 C475 C474 117(3) . . ?
C476 C475 H475 121.7 . . ?
C474 C475 H475 121.7 . . ?
C475 C476 C471 123(3) . . ?
C475 C476 H476 118.7 . . ?
C471 C476 H476 118.7 . . ?
O478 C478 N477 126(2) . . ?
O478 C478 C479 115(2) . . ?
N477 C478 C479 119(2) . . ?
N421 C479 C480 112(2) . . ?
N421 C479 C478 108(2) . . ?
C480 C479 C478 105(2) . . ?
N421 C479 H479 110.6 . . ?
C480 C479 H479 110.6 . . ?
C478 C479 H479 110.6 . . ?
C479 C480 H48A 109.5 . . ?
C479 C480 H48B 109.5 . . ?
H48A C480 H48B 109.5 . . ?
C479 C480 H48C 109.5 . . ?
H48A C480 H48C 109.5 . . ?
H48B C480 H48C 109.5 . . ?
C490 N481 C486 108(2) . . ?
C490 N481 C494 112(2) . . ?
C486 N481 C494 107(2) . . ?
C490 N481 C482 107.4(18) . . ?
C486 N481 C482 112(2) . . ?
C494 N481 C482 110(2) . . ?
C483 C482 N481 113(2) . . ?
C483 C482 H48D 109.0 . . ?
N481 C482 H48D 109.0 . . ?
C483 C482 H48E 109.0 . . ?
N481 C482 H48E 109.0 . . ?
H48D C482 H48E 107.8 . . ?
C484 C483 C482 105(3) . . ?
C484 C483 H48F 110.8 . . ?
C482 C483 H48F 110.8 . . ?
C484 C483 H48G 110.8 . . ?
C482 C483 H48G 110.8 . . ?
H48F C483 H48G 108.9 . . ?
C485 C484 C483 97(3) . . ?
C485 C484 H48H 112.4 . . ?
C483 C484 H48H 112.4 . . ?
C485 C484 H48I 112.4 . . ?
C483 C484 H48I 112.4 . . ?
H48H C484 H48I 110.0 . . ?
C484 C485 H48J 109.5 . . ?
C484 C485 H48K 109.5 . . ?
H48J C485 H48K 109.5 . . ?
C484 C485 H48L 109.5 . . ?
H48J C485 H48L 109.5 . . ?
H48K C485 H48L 109.5 . . ?
C487 C486 N481 116(3) . . ?
C487 C486 H48M 108.4 . . ?
N481 C486 H48M 108.4 . . ?
C487 C486 H48N 108.4 . . ?
N481 C486 H48N 108.4 . . ?
H48M C486 H48N 107.4 . . ?
C486 C487 C488 108(3) . . ?
C486 C487 H48P 110.2 . . ?
C488 C487 H48P 110.2 . . ?
C486 C487 H48Q 110.2 . . ?
C488 C487 H48Q 110.2 . . ?
H48P C487 H48Q 108.5 . . ?
C489 C488 C487 116(4) . . ?
C489 C488 H48R 108.3 . . ?
C487 C488 H48R 108.3 . . ?
C489 C488 H48S 108.3 . . ?
C487 C488 H48S 108.3 . . ?
H48R C488 H48S 107.4 . . ?
C488 C489 H48T 109.5 . . ?
C488 C489 H48U 109.5 . . ?
H48T C489 H48U 109.5 . . ?
C488 C489 H48V 109.5 . . ?
H48T C489 H48V 109.5 . . ?
H48U C489 H48V 109.5 . . ?
C491 C490 N481 118.6(19) . . ?
C491 C490 H49W 107.7 . . ?
N481 C490 H49W 107.7 . . ?
C491 C490 H49X 107.7 . . ?
N481 C490 H49X 107.7 . . ?
H49W C490 H49X 107.1 . . ?
C490 C491 C492 114(2) . . ?
C490 C491 H49C 108.8 . . ?
C492 C491 H49C 108.8 . . ?
C490 C491 H49D 108.8 . . ?
C492 C491 H49D 108.8 . . ?
H49C C491 H49D 107.7 . . ?
C493 C492 C491 118(3) . . ?
C493 C492 H49E 107.8 . . ?
C491 C492 H49E 107.8 . . ?
C493 C492 H49F 107.8 . . ?
C491 C492 H49F 107.8 . . ?
H49E C492 H49F 107.1 . . ?
C492 C493 H49G 109.5 . . ?
C492 C493 H49H 109.5 . . ?
H49G C493 H49H 109.5 . . ?
C492 C493 H49I 109.5 . . ?
H49G C493 H49I 109.5 . . ?
H49H C493 H49I 109.5 . . ?
C495 C494 N481 115(3) . . ?
C495 C494 H49J 108.6 . . ?
N481 C494 H49J 108.6 . . ?
C495 C494 H49K 108.6 . . ?
N481 C494 H49K 108.6 . . ?
H49J C494 H49K 107.6 . . ?
C496 C495 C494 113(3) . . ?
C496 C495 H49L 109.0 . . ?
C494 C495 H49L 109.0 . . ?
C496 C495 H49M 109.0 . . ?
C494 C495 H49M 109.0 . . ?
H49L C495 H49M 107.8 . . ?
C495 C496 C497 110(3) . . ?
C495 C496 H49N 109.7 . . ?
C497 C496 H49N 109.7 . . ?
C495 C496 H49O 109.7 . . ?
C497 C496 H49O 109.7 . . ?
H49N C496 H49O 108.2 . . ?
C496 C497 H49P 109.5 . . ?
C496 C497 H49Q 109.5 . . ?
H49P C497 H49Q 109.5 . . ?
C496 C497 H49R 109.5 . . ?
H49P C497 H49R 109.5 . . ?
H49Q C497 H49R 109.5 . . ?
C511 N498 C503 109.8(16) . . ?
C511 N498 C507 106.8(18) . . ?
C503 N498 C507 114.0(18) . . ?
C511 N498 C499 112.3(19) . . ?
C503 N498 C499 106.7(17) . . ?
C507 N498 C499 107.3(19) . . ?
C500 C499 N498 113(2) . . ?
C500 C499 H49S 109.0 . . ?
N498 C499 H49S 109.0 . . ?
C500 C499 H49T 109.0 . . ?
N498 C499 H49T 109.0 . . ?
H49S C499 H49T 107.8 . . ?
C501 C500 C499 109(2) . . ?
C501 C500 H50A 109.8 . . ?
C499 C500 H50A 109.8 . . ?
C501 C500 H50B 109.8 . . ?
C499 C500 H50B 109.8 . . ?
H50A C500 H50B 108.3 . . ?
C500 C501 C502 111(3) . . ?
C500 C501 H50C 109.5 . . ?
C502 C501 H50C 109.5 . . ?
C500 C501 H50D 109.5 . . ?
C502 C501 H50D 109.5 . . ?
H50C C501 H50D 108.1 . . ?
C501 C502 H50E 109.5 . . ?
C501 C502 H50F 109.5 . . ?
H50E C502 H50F 109.5 . . ?
C501 C502 H50G 109.5 . . ?
H50E C502 H50G 109.5 . . ?
H50F C502 H50G 109.5 . . ?
N498 C503 C504 117.2(18) . . ?
N498 C503 H50H 108.0 . . ?
C504 C503 H50H 108.0 . . ?
N498 C503 H50I 108.0 . . ?
C504 C503 H50I 108.0 . . ?
H50H C503 H50I 107.2 . . ?
C505 C504 C503 108(2) . . ?
C505 C504 H50J 110.0 . . ?
C503 C504 H50J 110.0 . . ?
C505 C504 H50K 110.0 . . ?
C503 C504 H50K 110.0 . . ?
H50J C504 H50K 108.4 . . ?
C504 C505 C506 111(2) . . ?
C504 C505 H50L 109.5 . . ?
C506 C505 H50L 109.5 . . ?
C504 C505 H50M 109.5 . . ?
C506 C505 H50M 109.5 . . ?
H50L C505 H50M 108.1 . . ?
C505 C506 H50N 109.5 . . ?
C505 C506 H50P 109.5 . . ?
H50N C506 H50P 109.5 . . ?
C505 C506 H50Q 109.5 . . ?
H50N C506 H50Q 109.5 . . ?
H50P C506 H50Q 109.5 . . ?
C508 C507 N498 114.7(17) . . ?
C508 C507 H50R 108.6 . . ?
N498 C507 H50R 108.6 . . ?
C508 C507 H50S 108.6 . . ?
N498 C507 H50S 108.6 . . ?
H50R C507 H50S 107.6 . . ?
C509 C508 C507 111(2) . . ?
C509 C508 H50T 109.3 . . ?
C507 C508 H50T 109.3 . . ?
C509 C508 H50U 109.3 . . ?
C507 C508 H50U 109.3 . . ?
H50T C508 H50U 108.0 . . ?
C508 C509 C510 111(2) . . ?
C508 C509 H50V 109.5 . . ?
C510 C509 H50V 109.5 . . ?
C508 C509 H50W 109.5 . . ?
C510 C509 H50W 109.5 . . ?
H50V C509 H50W 108.1 . . ?
C509 C510 H51A 109.5 . . ?
C509 C510 H51B 109.5 . . ?
H51A C510 H51B 109.5 . . ?
C509 C510 H51C 109.5 . . ?
H51A C510 H51C 109.5 . . ?
H51B C510 H51C 109.5 . . ?
N498 C511 C512 113.7(19) . . ?
N498 C511 H51D 108.8 . . ?
C512 C511 H51D 108.8 . . ?
N498 C511 H51E 108.8 . . ?
C512 C511 H51E 108.8 . . ?
H51D C511 H51E 107.7 . . ?
C513 C512 C511 102(2) . . ?
C513 C512 H51F 111.3 . . ?
C511 C512 H51F 111.3 . . ?
C513 C512 H51G 111.3 . . ?
C511 C512 H51G 111.3 . . ?
H51F C512 H51G 109.2 . . ?
C512 C513 C514 106(2) . . ?
C512 C513 H51H 110.5 . . ?
C514 C513 H51H 110.5 . . ?
C512 C513 H51I 110.5 . . ?
C514 C513 H51I 110.5 . . ?
H51H C513 H51I 108.7 . . ?
C513 C514 H51J 109.5 . . ?
C513 C514 H51K 109.5 . . ?
H51J C514 H51K 109.5 . . ?
C513 C514 H51L 109.5 . . ?
H51J C514 H51L 109.5 . . ?
H51K C514 H51L 109.5 . . ?
C524 N515 C516 107.7(19) . . ?
C524 N515 C520 119(2) . . ?
C516 N515 C520 107.0(18) . . ?
C524 N515 C528 100.1(16) . . ?
C516 N515 C528 115(2) . . ?
C520 N515 C528 108.1(19) . . ?
N515 C516 C517 119(2) . . ?
N515 C516 H51M 107.6 . . ?
C517 C516 H51M 107.6 . . ?
N515 C516 H51N 107.6 . . ?
C517 C516 H51N 107.6 . . ?
H51M C516 H51N 107.0 . . ?
C516 C517 C518 105(3) . . ?
C516 C517 H51O 110.7 . . ?
C518 C517 H51O 110.7 . . ?
C516 C517 H51P 110.7 . . ?
C518 C517 H51P 110.7 . . ?
H51O C517 H51P 108.8 . . ?
C519 C518 C517 114(3) . . ?
C519 C518 H51Q 108.8 . . ?
C517 C518 H51Q 108.8 . . ?
C519 C518 H51R 108.8 . . ?
C517 C518 H51R 108.8 . . ?
H51Q C518 H51R 107.7 . . ?
C518 C519 H51S 109.5 . . ?
C518 C519 H51T 109.5 . . ?
H51S C519 H51T 109.5 . . ?
C518 C519 H51U 109.5 . . ?
H51S C519 H51U 109.5 . . ?
H51T C519 H51U 109.5 . . ?
C521 C520 N515 108(2) . . ?
C521 C520 H52A 110.0 . . ?
N515 C520 H52A 110.0 . . ?
C521 C520 H52B 110.0 . . ?
N515 C520 H52B 110.0 . . ?
H52A C520 H52B 108.4 . . ?
C522 C521 C520 115(2) . . ?
C522 C521 H52C 108.4 . . ?
C520 C521 H52C 108.4 . . ?
C522 C521 H52D 108.4 . . ?
C520 C521 H52D 108.4 . . ?
H52C C521 H52D 107.5 . . ?
C521 C522 C523 120(3) . . ?
C521 C522 H52E 107.4 . . ?
C523 C522 H52E 107.4 . . ?
C521 C522 H52F 107.4 . . ?
C523 C522 H52F 107.4 . . ?
H52E C522 H52F 106.9 . . ?
C522 C523 H52G 109.5 . . ?
C522 C523 H52H 109.5 . . ?
H52G C523 H52H 109.5 . . ?
C522 C523 H52I 109.5 . . ?
H52G C523 H52I 109.5 . . ?
H52H C523 H52I 109.5 . . ?
N515 C524 C525 114.0(17) . . ?
N515 C524 H52J 108.7 . . ?
C525 C524 H52J 108.7 . . ?
N515 C524 H52K 108.7 . . ?
C525 C524 H52K 108.7 . . ?
H52J C524 H52K 107.6 . . ?
C526 C525 C524 111.4(18) . . ?
C526 C525 H52L 109.3 . . ?
C524 C525 H52L 109.3 . . ?
C526 C525 H52M 109.3 . . ?
C524 C525 H52M 109.3 . . ?
H52L C525 H52M 108.0 . . ?
C525 C526 C527 115(2) . . ?
C525 C526 H52N 108.4 . . ?
C527 C526 H52N 108.4 . . ?
C525 C526 H52O 108.4 . . ?
C527 C526 H52O 108.4 . . ?
H52N C526 H52O 107.5 . . ?
C526 C527 H52P 109.5 . . ?
C526 C527 H52Q 109.5 . . ?
H52P C527 H52Q 109.5 . . ?
C526 C527 H52R 109.5 . . ?
H52P C527 H52R 109.5 . . ?
H52Q C527 H52R 109.5 . . ?
C529 C528 N515 114(2) . . ?
C529 C528 H52S 108.7 . . ?
N515 C528 H52S 108.7 . . ?
C529 C528 H52T 108.7 . . ?
N515 C528 H52T 108.7 . . ?
H52S C528 H52T 107.6 . . ?
C528 C529 C530 114(2) . . ?
C528 C529 H52U 108.8 . . ?
C530 C529 H52U 108.8 . . ?
C528 C529 H52V 108.8 . . ?
C530 C529 H52V 108.8 . . ?
H52U C529 H52V 107.7 . . ?
C529 C530 C531 111(3) . . ?
C529 C530 H53A 109.4 . . ?
C531 C530 H53A 109.4 . . ?
C529 C530 H53B 109.4 . . ?
C531 C530 H53B 109.4 . . ?
H53A C530 H53B 108.0 . . ?
C530 C531 H53C 109.5 . . ?
C530 C531 H53D 109.5 . . ?
H53C C531 H53D 109.5 . . ?
C530 C531 H53E 109.5 . . ?
H53C C531 H53E 109.5 . . ?
H53D C531 H53E 109.5 . . ?
C533 N532 C537 107(2) . . ?
C533 N532 C541 112(2) . . ?
C537 N532 C541 110(2) . . ?
C533 N532 C545 112(2) . . ?
C537 N532 C545 109.2(19) . . ?
C541 N532 C545 106.1(17) . . ?
C534 C533 N532 117(2) . . ?
C534 C533 H53F 108.0 . . ?
N532 C533 H53F 108.0 . . ?
C534 C533 H53G 108.0 . . ?
N532 C533 H53G 108.0 . . ?
H53F C533 H53G 107.3 . . ?
C533 C534 C535 109(3) . . ?
C533 C534 H53H 109.9 . . ?
C535 C534 H53H 109.9 . . ?
C533 C534 H53I 109.9 . . ?
C535 C534 H53I 109.9 . . ?
H53H C534 H53I 108.3 . . ?
C536 C535 C534 121(3) . . ?
C536 C535 H53J 107.0 . . ?
C534 C535 H53J 107.0 . . ?
C536 C535 H53K 107.0 . . ?
C534 C535 H53K 107.0 . . ?
H53J C535 H53K 106.7 . . ?
C535 C536 H53L 109.5 . . ?
C535 C536 H53M 109.5 . . ?
H53L C536 H53M 109.5 . . ?
C535 C536 H53N 109.5 . . ?
H53L C536 H53N 109.5 . . ?
H53M C536 H53N 109.5 . . ?
N532 C537 C538 115(2) . . ?
N532 C537 H53P 108.4 . . ?
C538 C537 H53P 108.4 . . ?
N532 C537 H53Q 108.4 . . ?
C538 C537 H53Q 108.4 . . ?
H53P C537 H53Q 107.5 . . ?
C537 C538 C539 105(2) . . ?
C537 C538 H53R 110.8 . . ?
C539 C538 H53R 110.8 . . ?
C537 C538 H53S 110.8 . . ?
C539 C538 H53S 110.8 . . ?
H53R C538 H53S 108.8 . . ?
C540 C539 C538 111(3) . . ?
C540 C539 H53T 109.4 . . ?
C538 C539 H53T 109.4 . . ?
C540 C539 H53U 109.4 . . ?
C538 C539 H53U 109.4 . . ?
H53T C539 H53U 108.0 . . ?
C539 C540 H54A 109.5 . . ?
C539 C540 H54B 109.5 . . ?
H54A C540 H54B 109.5 . . ?
C539 C540 H54C 109.5 . . ?
H54A C540 H54C 109.5 . . ?
H54B C540 H54C 109.5 . . ?
C542 C541 N532 120(2) . . ?
C542 C541 H54D 107.4 . . ?
N532 C541 H54D 107.4 . . ?
C542 C541 H54E 107.4 . . ?
N532 C541 H54E 107.4 . . ?
H54D C541 H54E 106.9 . . ?
C543 C542 C541 115(3) . . ?
C543 C542 H54F 108.4 . . ?
C541 C542 H54F 108.4 . . ?
C543 C542 H54G 108.4 . . ?
C541 C542 H54G 108.4 . . ?
H54F C542 H54G 107.5 . . ?
C542 C543 C544 121(3) . . ?
C542 C543 H54H 107.0 . . ?
C544 C543 H54H 107.0 . . ?
C542 C543 H54I 107.0 . . ?
C544 C543 H54I 107.0 . . ?
H54H C543 H54I 106.7 . . ?
C543 C544 H54J 109.5 . . ?
C543 C544 H54K 109.5 . . ?
H54J C544 H54K 109.5 . . ?
C543 C544 H54L 109.5 . . ?
H54J C544 H54L 109.5 . . ?
H54K C544 H54L 109.5 . . ?
C546 C545 N532 112(2) . . ?
C546 C545 H54M 109.3 . . ?
N532 C545 H54M 109.3 . . ?
C546 C545 H54N 109.3 . . ?
N532 C545 H54N 109.3 . . ?
H54M C545 H54N 107.9 . . ?
C547 C546 C545 112(2) . . ?
C547 C546 H54O 109.1 . . ?
C545 C546 H54O 109.1 . . ?
C547 C546 H54P 109.1 . . ?
C545 C546 H54P 109.1 . . ?
H54O C546 H54P 107.9 . . ?
C546 C547 C548 109(3) . . ?
C546 C547 H54Q 109.8 . . ?
C548 C547 H54Q 109.8 . . ?
C546 C547 H54R 109.8 . . ?
C548 C547 H54R 109.8 . . ?
H54Q C547 H54R 108.3 . . ?
C547 C548 H54S 109.5 . . ?
C547 C548 H54T 109.5 . . ?
H54S C548 H54T 109.5 . . ?
C547 C548 H54U 109.5 . . ?
H54S C548 H54U 109.5 . . ?
H54T C548 H54U 109.5 . . ?
C554 N549 C550 108.2(16) . . ?
C554 N549 C562 111.7(17) . . ?
C550 N549 C562 105(2) . . ?
C554 N549 C558 111.9(19) . . ?
C550 N549 C558 112.6(18) . . ?
C562 N549 C558 107.4(16) . . ?
C551 C550 N549 114(2) . . ?
C551 C550 H55A 108.8 . . ?
N549 C550 H55A 108.8 . . ?
C551 C550 H55B 108.8 . . ?
N549 C550 H55B 108.8 . . ?
H55A C550 H55B 107.7 . . ?
C550 C551 C552 105(2) . . ?
C550 C551 H55C 110.8 . . ?
C552 C551 H55C 110.8 . . ?
C550 C551 H55D 110.8 . . ?
C552 C551 H55D 110.8 . . ?
H55C C551 H55D 108.9 . . ?
C553 C552 C551 117(2) . . ?
C553 C552 H55E 108.1 . . ?
C551 C552 H55E 108.1 . . ?
C553 C552 H55F 108.1 . . ?
C551 C552 H55F 108.1 . . ?
H55E C552 H55F 107.3 . . ?
C552 C553 H55G 109.5 . . ?
C552 C553 H55H 109.5 . . ?
H55G C553 H55H 109.5 . . ?
C552 C553 H55I 109.5 . . ?
H55G C553 H55I 109.5 . . ?
H55H C553 H55I 109.5 . . ?
C555 C554 N549 113.6(18) . . ?
C555 C554 H55J 108.9 . . ?
N549 C554 H55J 108.9 . . ?
C555 C554 H55K 108.9 . . ?
N549 C554 H55K 108.9 . . ?
H55J C554 H55K 107.7 . . ?
C554 C555 C556 108.4(19) . . ?
C554 C555 H55L 110.0 . . ?
C556 C555 H55L 110.0 . . ?
C554 C555 H55M 110.0 . . ?
C556 C555 H55M 110.0 . . ?
H55L C555 H55M 108.4 . . ?
C557 C556 C555 111(2) . . ?
C557 C556 H55N 109.4 . . ?
C555 C556 H55N 109.4 . . ?
C557 C556 H55P 109.4 . . ?
C555 C556 H55P 109.4 . . ?
H55N C556 H55P 108.0 . . ?
C556 C557 H55Q 109.5 . . ?
C556 C557 H55R 109.5 . . ?
H55Q C557 H55R 109.5 . . ?
C556 C557 H55S 109.5 . . ?
H55Q C557 H55S 109.5 . . ?
H55R C557 H55S 109.5 . . ?
C559 C558 N549 114.9(19) . . ?
C559 C558 H55T 108.5 . . ?
N549 C558 H55T 108.5 . . ?
C559 C558 H55U 108.5 . . ?
N549 C558 H55U 108.5 . . ?
H55T C558 H55U 107.5 . . ?
C558 C559 C560 113(2) . . ?
C558 C559 H55V 109.0 . . ?
C560 C559 H55V 109.0 . . ?
C558 C559 H55W 109.0 . . ?
C560 C559 H55W 109.0 . . ?
H55V C559 H55W 107.8 . . ?
C561 C560 C559 114(3) . . ?
C561 C560 H56A 108.7 . . ?
C559 C560 H56A 108.7 . . ?
C561 C560 H56B 108.7 . . ?
C559 C560 H56B 108.7 . . ?
H56A C560 H56B 107.6 . . ?
C560 C561 H56C 109.5 . . ?
C560 C561 H56D 109.5 . . ?
H56C C561 H56D 109.5 . . ?
C560 C561 H56E 109.5 . . ?
H56C C561 H56E 109.5 . . ?
H56D C561 H56E 109.5 . . ?
C563 C562 N549 115(2) . . ?
C563 C562 H56F 108.6 . . ?
N549 C562 H56F 108.6 . . ?
C563 C562 H56G 108.6 . . ?
N549 C562 H56G 108.6 . . ?
H56F C562 H56G 107.6 . . ?
C564 C563 C562 107(3) . . ?
C564 C563 H56H 110.2 . . ?
C562 C563 H56H 110.2 . . ?
C564 C563 H56I 110.2 . . ?
C562 C563 H56I 110.2 . . ?
H56H C563 H56I 108.5 . . ?
C565 C564 C563 115(3) . . ?
C565 C564 H56J 108.5 . . ?
C563 C564 H56J 108.5 . . ?
C565 C564 H56K 108.5 . . ?
C563 C564 H56K 108.5 . . ?
H56J C564 H56K 107.5 . . ?
C564 C565 H56L 109.5 . . ?
C564 C565 H56M 109.5 . . ?
H56L C565 H56M 109.5 . . ?
C564 C565 H56N 109.5 . . ?
H56L C565 H56N 109.5 . . ?
H56M C565 H56N 109.5 . . ?
C579 N566 C575 113(2) . . ?
C579 N566 C571 113(2) . . ?
C575 N566 C571 104.7(15) . . ?
C579 N566 C567 106.1(16) . . ?
C575 N566 C567 112.5(19) . . ?
C571 N566 C567 107.4(18) . . ?
C568 C567 N566 112(2) . . ?
C568 C567 H56O 109.2 . . ?
N566 C567 H56O 109.2 . . ?
C568 C567 H56P 109.2 . . ?
N566 C567 H56P 109.2 . . ?
H56O C567 H56P 107.9 . . ?
C569 C568 C567 112(2) . . ?
C569 C568 H56Q 109.3 . . ?
C567 C568 H56Q 109.3 . . ?
C569 C568 H56R 109.3 . . ?
C567 C568 H56R 109.3 . . ?
H56Q C568 H56R 108.0 . . ?
C568 C569 C570 111(3) . . ?
C568 C569 H56S 109.5 . . ?
C570 C569 H56S 109.5 . . ?
C568 C569 H56T 109.5 . . ?
C570 C569 H56T 109.5 . . ?
H56S C569 H56T 108.1 . . ?
C569 C570 H57A 109.5 . . ?
C569 C570 H57B 109.5 . . ?
H57A C570 H57B 109.5 . . ?
C569 C570 H57C 109.5 . . ?
H57A C570 H57C 109.5 . . ?
H57B C570 H57C 109.5 . . ?
N566 C571 C572 113.9(17) . . ?
N566 C571 H57D 108.8 . . ?
C572 C571 H57D 108.8 . . ?
N566 C571 H57E 108.8 . . ?
C572 C571 H57E 108.8 . . ?
H57D C571 H57E 107.7 . . ?
C571 C572 C573 113(2) . . ?
C571 C572 H57F 109.0 . . ?
C573 C572 H57F 109.0 . . ?
C571 C572 H57G 109.0 . . ?
C573 C572 H57G 109.0 . . ?
H57F C572 H57G 107.8 . . ?
C574 C573 C572 106(3) . . ?
C574 C573 H57H 110.5 . . ?
C572 C573 H57H 110.5 . . ?
C574 C573 H57I 110.5 . . ?
C572 C573 H57I 110.5 . . ?
H57H C573 H57I 108.7 . . ?
C573 C574 H57J 109.5 . . ?
C573 C574 H57K 109.5 . . ?
H57J C574 H57K 109.5 . . ?
C573 C574 H57L 109.5 . . ?
H57J C574 H57L 109.5 . . ?
H57K C574 H57L 109.5 . . ?
N566 C575 C576 113.0(17) . . ?
N566 C575 H57M 109.0 . . ?
C576 C575 H57M 109.0 . . ?
N566 C575 H57N 109.0 . . ?
C576 C575 H57N 109.0 . . ?
H57M C575 H57N 107.8 . . ?
C577 C576 C575 106.9(18) . . ?
C577 C576 H57P 110.4 . . ?
C575 C576 H57P 110.4 . . ?
C577 C576 H57Q 110.4 . . ?
C575 C576 H57Q 110.4 . . ?
H57P C576 H57Q 108.6 . . ?
C578 C577 C576 117(2) . . ?
C578 C577 H57R 108.1 . . ?
C576 C577 H57R 108.1 . . ?
C578 C577 H57S 108.1 . . ?
C576 C577 H57S 108.1 . . ?
H57R C577 H57S 107.3 . . ?
C577 C578 H57T 109.5 . . ?
C577 C578 H57U 109.5 . . ?
H57T C578 H57U 109.5 . . ?
C577 C578 H57V 109.5 . . ?
H57T C578 H57V 109.5 . . ?
H57U C578 H57V 109.5 . . ?
N566 C579 C580 115(2) . . ?
N566 C579 H57W 108.6 . . ?
C580 C579 H57W 108.6 . . ?
N566 C579 H57X 108.6 . . ?
C580 C579 H57X 108.6 . . ?
H57W C579 H57X 107.5 . . ?
C581 C580 C579 115(2) . . ?
C581 C580 H58A 108.4 . . ?
C579 C580 H58A 108.4 . . ?
C581 C580 H58B 108.4 . . ?
C579 C580 H58B 108.4 . . ?
H58A C580 H58B 107.5 . . ?
C580 C581 C582 141(3) . . ?
C580 C581 H58C 101.7 . . ?
C582 C581 H58C 101.7 . . ?
C580 C581 H58D 101.7 . . ?
C582 C581 H58D 101.7 . . ?
H58C C581 H58D 104.7 . . ?
C581 C582 H58E 109.5 . . ?
C581 C582 H58F 109.5 . . ?
H58E C582 H58F 109.5 . . ?
C581 C582 H58G 109.5 . . ?
H58E C582 H58G 109.5 . . ?
H58F C582 H58G 109.5 . . ?
C584 N583 C596 109(2) . . ?
C584 N583 C588 105.0(19) . . ?
C596 N583 C588 111.7(18) . . ?
C584 N583 C592 112(2) . . ?
C596 N583 C592 109(2) . . ?
C588 N583 C592 110.6(19) . . ?
N583 C584 C585 119(2) . . ?
N583 C584 H58H 107.5 . . ?
C585 C584 H58H 107.5 . . ?
N583 C584 H58I 107.5 . . ?
C585 C584 H58I 107.5 . . ?
H58H C584 H58I 107.0 . . ?
C584 C585 C586 111(2) . . ?
C584 C585 H58J 109.4 . . ?
C586 C585 H58J 109.4 . . ?
C584 C585 H58K 109.4 . . ?
C586 C585 H58K 109.4 . . ?
H58J C585 H58K 108.0 . . ?
C585 C586 C587 109(3) . . ?
C585 C586 H58L 109.9 . . ?
C587 C586 H58L 109.9 . . ?
C585 C586 H58M 109.9 . . ?
C587 C586 H58M 109.9 . . ?
H58L C586 H58M 108.3 . . ?
C586 C587 H58N 109.5 . . ?
C586 C587 H58O 109.5 . . ?
H58N C587 H58O 109.5 . . ?
C586 C587 H58P 109.5 . . ?
H58N C587 H58P 109.5 . . ?
H58O C587 H58P 109.5 . . ?
N583 C588 C589 117(2) . . ?
N583 C588 H58Q 108.1 . . ?
C589 C588 H58Q 108.1 . . ?
N583 C588 H58R 108.1 . . ?
C589 C588 H58R 108.1 . . ?
H58Q C588 H58R 107.3 . . ?
C590 C589 C588 103(2) . . ?
C590 C589 H58S 111.1 . . ?
C588 C589 H58S 111.1 . . ?
C590 C589 H58T 111.1 . . ?
C588 C589 H58T 111.1 . . ?
H58S C589 H58T 109.1 . . ?
C591 C590 C589 105(3) . . ?
C591 C590 H59A 110.7 . . ?
C589 C590 H59A 110.7 . . ?
C591 C590 H59B 110.7 . . ?
C589 C590 H59B 110.7 . . ?
H59A C590 H59B 108.8 . . ?
C590 C591 H59C 109.5 . . ?
C590 C591 H59D 109.5 . . ?
H59C C591 H59D 109.5 . . ?
C590 C591 H59E 109.5 . . ?
H59C C591 H59E 109.5 . . ?
H59D C591 H59E 109.5 . . ?
N583 C592 C593 115(2) . . ?
N583 C592 H59F 108.6 . . ?
C593 C592 H59F 108.6 . . ?
N583 C592 H59G 108.6 . . ?
C593 C592 H59G 108.6 . . ?
H59F C592 H59G 107.6 . . ?
C594 C593 C592 105(2) . . ?
C594 C593 H59H 110.6 . . ?
C592 C593 H59H 110.6 . . ?
C594 C593 H59I 110.6 . . ?
C592 C593 H59I 110.6 . . ?
H59H C593 H59I 108.8 . . ?
C593 C594 C595 108(3) . . ?
C593 C594 H59J 110.0 . . ?
C595 C594 H59J 110.0 . . ?
C593 C594 H59K 110.0 . . ?
C595 C594 H59K 110.0 . . ?
H59J C594 H59K 108.4 . . ?
C594 C595 H59L 109.5 . . ?
C594 C595 H59M 109.5 . . ?
H59L C595 H59M 109.5 . . ?
C594 C595 H59N 109.5 . . ?
H59L C595 H59N 109.5 . . ?
H59M C595 H59N 109.5 . . ?
N583 C596 C597 117(2) . . ?
N583 C596 H59P 108.0 . . ?
C597 C596 H59P 108.0 . . ?
N583 C596 H59Q 108.0 . . ?
C597 C596 H59Q 108.0 . . ?
H59P C596 H59Q 107.3 . . ?
C596 C597 C598 105(3) . . ?
C596 C597 H59R 110.8 . . ?
C598 C597 H59R 110.8 . . ?
C596 C597 H59S 110.8 . . ?
C598 C597 H59S 110.8 . . ?
H59R C597 H59S 108.9 . . ?
C599 C598 C597 96(3) . . ?
C599 C598 H59T 112.5 . . ?
C597 C598 H59T 112.5 . . ?
C599 C598 H59U 112.5 . . ?
C597 C598 H59U 112.5 . . ?
H59T C598 H59U 110.1 . . ?
C598 C599 H59V 109.5 . . ?
C598 C599 H59W 109.5 . . ?
H59V C599 H59W 109.5 . . ?
C598 C599 H59X 109.5 . . ?
H59V C599 H59X 109.5 . . ?
H59W C599 H59X 109.5 . . ?
C609 N600 C613 106(2) . . ?
C609 N600 C601 113(3) . . ?
C613 N600 C601 112(2) . . ?
C609 N600 C605 115(3) . . ?
C613 N600 C605 106(2) . . ?
C601 N600 C605 105(2) . . ?
C602 C601 N600 114(3) . . ?
C602 C601 H60D 108.8 . . ?
N600 C601 H60D 108.8 . . ?
C602 C601 H60E 108.8 . . ?
N600 C601 H60E 108.8 . . ?
H60D C601 H60E 107.7 . . ?
C603 C602 C601 109(3) . . ?
C603 C602 H60F 109.9 . . ?
C601 C602 H60F 109.9 . . ?
C603 C602 H60G 109.9 . . ?
C601 C602 H60G 109.9 . . ?
H60F C602 H60G 108.3 . . ?
C604 C603 C602 106(3) . . ?
C604 C603 H60H 110.5 . . ?
C602 C603 H60H 110.5 . . ?
C604 C603 H60I 110.5 . . ?
C602 C603 H60I 110.5 . . ?
H60H C603 H60I 108.7 . . ?
C603 C604 H60J 109.5 . . ?
C603 C604 H60K 109.5 . . ?
H60J C604 H60K 109.5 . . ?
C603 C604 H60L 109.5 . . ?
H60J C604 H60L 109.5 . . ?
H60K C604 H60L 109.5 . . ?
C606 C605 N600 107(3) . . ?
C606 C605 H60M 110.3 . . ?
N600 C605 H60M 110.3 . . ?
C606 C605 H60N 110.3 . . ?
N600 C605 H60N 110.3 . . ?
H60M C605 H60N 108.6 . . ?
C607 C606 C605 107(3) . . ?
C607 C606 H60O 110.3 . . ?
C605 C606 H60O 110.3 . . ?
C607 C606 H60P 110.3 . . ?
C605 C606 H60P 110.3 . . ?
H60O C606 H60P 108.5 . . ?
C608 C607 C606 108(3) . . ?
C608 C607 H60Q 110.1 . . ?
C606 C607 H60Q 110.1 . . ?
C608 C607 H60R 110.1 . . ?
C606 C607 H60R 110.1 . . ?
H60Q C607 H60R 108.4 . . ?
C607 C608 H60S 109.5 . . ?
C607 C608 H60T 109.5 . . ?
H60S C608 H60T 109.5 . . ?
C607 C608 H60U 109.5 . . ?
H60S C608 H60U 109.5 . . ?
H60T C608 H60U 109.5 . . ?
N600 C609 C610 112(2) . . ?
N600 C609 H60V 109.2 . . ?
C610 C609 H60V 109.2 . . ?
N600 C609 H60W 109.2 . . ?
C610 C609 H60W 109.2 . . ?
H60V C609 H60W 107.9 . . ?
C611 C610 C609 104(2) . . ?
C611 C610 H61A 110.9 . . ?
C609 C610 H61A 110.9 . . ?
C611 C610 H61B 110.9 . . ?
C609 C610 H61B 110.9 . . ?
H61A C610 H61B 108.9 . . ?
C610 C611 C612 118(3) . . ?
C610 C611 H61C 107.8 . . ?
C612 C611 H61C 107.8 . . ?
C610 C611 H61D 107.8 . . ?
C612 C611 H61D 107.8 . . ?
H61C C611 H61D 107.1 . . ?
C611 C612 H61E 109.5 . . ?
C611 C612 H61F 109.5 . . ?
H61E C612 H61F 109.5 . . ?
C611 C612 H61G 109.5 . . ?
H61E C612 H61G 109.5 . . ?
H61F C612 H61G 109.5 . . ?
C614 C613 N600 111(3) . . ?
C614 C613 H61H 109.4 . . ?
N600 C613 H61H 109.4 . . ?
C614 C613 H61I 109.4 . . ?
N600 C613 H61I 109.4 . . ?
H61H C613 H61I 108.0 . . ?
C613 C614 C615 110(3) . . ?
C613 C614 H61J 109.8 . . ?
C615 C614 H61J 109.8 . . ?
C613 C614 H61K 109.8 . . ?
C615 C614 H61K 109.8 . . ?
H61J C614 H61K 108.2 . . ?
C614 C615 C616 127(4) . . ?
C614 C615 H61L 105.6 . . ?
C616 C615 H61L 105.6 . . ?
C614 C615 H61M 105.6 . . ?
C616 C615 H61M 105.6 . . ?
H61L C615 H61M 106.1 . . ?
C615 C616 H61N 109.5 . . ?
C615 C616 H61P 109.5 . . ?
H61N C616 H61P 109.5 . . ?
C615 C616 H61Q 109.5 . . ?
H61N C616 H61Q 109.5 . . ?
H61P C616 H61Q 109.5 . . ?
C630 N617 C626 113(2) . . ?
C630 N617 C618 111(2) . . ?
C626 N617 C618 107.4(18) . . ?
C630 N617 C622 110(2) . . ?
C626 N617 C622 110(2) . . ?
C618 N617 C622 106(2) . . ?
C619 C618 N617 120(2) . . ?
C619 C618 H61R 107.4 . . ?
N617 C618 H61R 107.4 . . ?
C619 C618 H61S 107.4 . . ?
N617 C618 H61S 107.4 . . ?
H61R C618 H61S 106.9 . . ?
C620 C619 C618 111(2) . . ?
C620 C619 H61T 109.4 . . ?
C618 C619 H61T 109.4 . . ?
C620 C619 H61U 109.4 . . ?
C618 C619 H61U 109.4 . . ?
H61T C619 H61U 108.0 . . ?
C619 C620 C621 117(3) . . ?
C619 C620 H62A 108.0 . . ?
C621 C620 H62A 108.0 . . ?
C619 C620 H62B 108.0 . . ?
C621 C620 H62B 108.0 . . ?
H62A C620 H62B 107.2 . . ?
C620 C621 H62C 109.5 . . ?
C620 C621 H62D 109.5 . . ?
H62C C621 H62D 109.5 . . ?
C620 C621 H62E 109.5 . . ?
H62C C621 H62E 109.5 . . ?
H62D C621 H62E 109.5 . . ?
C623 C622 N617 117(3) . . ?
C623 C622 H62F 108.0 . . ?
N617 C622 H62F 108.0 . . ?
C623 C622 H62G 108.0 . . ?
N617 C622 H62G 108.0 . . ?
H62F C622 H62G 107.2 . . ?
C624 C623 C622 112(3) . . ?
C624 C623 H62H 109.2 . . ?
C622 C623 H62H 109.2 . . ?
C624 C623 H62I 109.2 . . ?
C622 C623 H62I 109.2 . . ?
H62H C623 H62I 107.9 . . ?
C623 C624 C625 112(3) . . ?
C623 C624 H62J 109.2 . . ?
C625 C624 H62J 109.2 . . ?
C623 C624 H62K 109.2 . . ?
C625 C624 H62K 109.2 . . ?
H62J C624 H62K 107.9 . . ?
C624 C625 H62L 109.5 . . ?
C624 C625 H62M 109.5 . . ?
H62L C625 H62M 109.5 . . ?
C624 C625 H62N 109.5 . . ?
H62L C625 H62N 109.5 . . ?
H62M C625 H62N 109.5 . . ?
C627 C626 N617 111(2) . . ?
C627 C626 H62P 109.4 . . ?
N617 C626 H62P 109.4 . . ?
C627 C626 H62Q 109.4 . . ?
N617 C626 H62Q 109.4 . . ?
H62P C626 H62Q 108.0 . . ?
C626 C627 C628 109(2) . . ?
C626 C627 H62R 110.0 . . ?
C628 C627 H62R 110.0 . . ?
C626 C627 H62S 110.0 . . ?
C628 C627 H62S 110.0 . . ?
H62R C627 H62S 108.4 . . ?
C629 C628 C627 111(2) . . ?
C629 C628 H62T 109.5 . . ?
C627 C628 H62T 109.5 . . ?
C629 C628 H62U 109.5 . . ?
C627 C628 H62U 109.5 . . ?
H62T C628 H62U 108.1 . . ?
C628 C629 H62V 109.5 . . ?
C628 C629 H62W 109.5 . . ?
H62V C629 H62W 109.5 . . ?
C628 C629 H62X 109.5 . . ?
H62V C629 H62X 109.5 . . ?
H62W C629 H62X 109.5 . . ?
N617 C630 C631 116(2) . . ?
N617 C630 H63A 108.3 . . ?
C631 C630 H63A 108.3 . . ?
N617 C630 H63B 108.3 . . ?
C631 C630 H63B 108.3 . . ?
H63A C630 H63B 107.4 . . ?
C630 C631 C632 112(2) . . ?
C630 C631 H63C 109.2 . . ?
C632 C631 H63C 109.2 . . ?
C630 C631 H63D 109.2 . . ?
C632 C631 H63D 109.2 . . ?
H63C C631 H63D 107.9 . . ?
C633 C632 C631 117(3) . . ?
C633 C632 H63E 108.0 . . ?
C631 C632 H63E 108.0 . . ?
C633 C632 H63F 108.0 . . ?
C631 C632 H63F 108.0 . . ?
H63E C632 H63F 107.2 . . ?
C632 C633 H63G 109.5 . . ?
C632 C633 H63H 109.5 . . ?
H63G C633 H63H 109.5 . . ?
C632 C633 H63I 109.5 . . ?
H63G C633 H63I 109.5 . . ?
H63H C633 H63I 109.5 . . ?
C643 N634 C635 114(3) . . ?
C643 N634 C647 109(3) . . ?
C635 N634 C647 105(2) . . ?
C643 N634 C639 109.5(19) . . ?
C635 N634 C639 107(2) . . ?
C647 N634 C639 113(3) . . ?
N634 C635 C636 116(3) . . ?
N634 C635 H63J 108.3 . . ?
C636 C635 H63J 108.3 . . ?
N634 C635 H63K 108.3 . . ?
C636 C635 H63K 108.3 . . ?
H63J C635 H63K 107.4 . . ?
C635 C636 C637 111(3) . . ?
C635 C636 H63L 109.5 . . ?
C637 C636 H63L 109.5 . . ?
C635 C636 H63M 109.5 . . ?
C637 C636 H63M 109.5 . . ?
H63L C636 H63M 108.1 . . ?
C638 C637 C636 108(4) . . ?
C638 C637 H63N 110.1 . . ?
C636 C637 H63N 110.1 . . ?
C638 C637 H63O 110.1 . . ?
C636 C637 H63O 110.1 . . ?
H63N C637 H63O 108.4 . . ?
C637 C638 H63P 109.5 . . ?
C637 C638 H63Q 109.5 . . ?
H63P C638 H63Q 109.5 . . ?
C637 C638 H63R 109.5 . . ?
H63P C638 H63R 109.5 . . ?
H63Q C638 H63R 109.5 . . ?
N634 C639 C640 116(2) . . ?
N634 C639 H63S 108.3 . . ?
C640 C639 H63S 108.3 . . ?
N634 C639 H63T 108.3 . . ?
C640 C639 H63T 108.3 . . ?
H63S C639 H63T 107.4 . . ?
C639 C640 C641 111(3) . . ?
C639 C640 H64A 109.5 . . ?
C641 C640 H64A 109.5 . . ?
C639 C640 H64B 109.5 . . ?
C641 C640 H64B 109.5 . . ?
H64A C640 H64B 108.1 . . ?
C640 C641 C642 106(3) . . ?
C640 C641 H64C 110.5 . . ?
C642 C641 H64C 110.5 . . ?
C640 C641 H64D 110.5 . . ?
C642 C641 H64D 110.5 . . ?
H64C C641 H64D 108.6 . . ?
C641 C642 H64E 109.5 . . ?
C641 C642 H64F 109.5 . . ?
H64E C642 H64F 109.5 . . ?
C641 C642 H64G 109.5 . . ?
H64E C642 H64G 109.5 . . ?
H64F C642 H64G 109.5 . . ?
C644 C643 N634 116(3) . . ?
C644 C643 H64H 108.3 . . ?
N634 C643 H64H 108.3 . . ?
C644 C643 H64I 108.3 . . ?
N634 C643 H64I 108.3 . . ?
H64H C643 H64I 107.4 . . ?
C645 C644 C643 110(3) . . ?
C645 C644 H64J 109.6 . . ?
C643 C644 H64J 109.6 . . ?
C645 C644 H64K 109.6 . . ?
C643 C644 H64K 109.6 . . ?
H64J C644 H64K 108.1 . . ?
C646 C645 C644 117(4) . . ?
C646 C645 H64L 108.0 . . ?
C644 C645 H64L 108.0 . . ?
C646 C645 H64M 108.0 . . ?
C644 C645 H64M 108.0 . . ?
H64L C645 H64M 107.3 . . ?
C645 C646 H64N 109.5 . . ?
C645 C646 H64O 109.5 . . ?
H64N C646 H64O 109.5 . . ?
C645 C646 H64P 109.5 . . ?
H64N C646 H64P 109.5 . . ?
H64O C646 H64P 109.5 . . ?
C648 C647 N634 115(3) . . ?
C648 C647 H64Q 108.6 . . ?
N634 C647 H64Q 108.6 . . ?
C648 C647 H64R 108.6 . . ?
N634 C647 H64R 108.6 . . ?
H64Q C647 H64R 107.6 . . ?
C649 C648 C647 112(3) . . ?
C649 C648 H64S 109.1 . . ?
C647 C648 H64S 109.1 . . ?
C649 C648 H64T 109.1 . . ?
C647 C648 H64T 109.1 . . ?
H64S C648 H64T 107.8 . . ?
C648 C649 C650 111(4) . . ?
C648 C649 H64U 109.5 . . ?
C650 C649 H64U 109.5 . . ?
C648 C649 H64V 109.5 . . ?
C650 C649 H64V 109.5 . . ?
H64U C649 H64V 108.1 . . ?
C649 C650 H65A 109.5 . . ?
C649 C650 H65B 109.5 . . ?
H65A C650 H65B 109.5 . . ?
C649 C650 H65C 109.5 . . ?
H65A C650 H65C 109.5 . . ?
H65B C650 H65C 109.5 . . ?
C660 N651 C664 105(2) . . ?
C660 N651 C652 115(2) . . ?
C664 N651 C652 106(2) . . ?
C660 N651 C656 119.5(19) . . ?
C664 N651 C656 107(2) . . ?
C652 N651 C656 104(2) . . ?
C653 C652 N651 118(2) . . ?
C653 C652 H65D 107.9 . . ?
N651 C652 H65D 107.9 . . ?
C653 C652 H65E 107.9 . . ?
N651 C652 H65E 107.9 . . ?
H65D C652 H65E 107.2 . . ?
C654 C653 C652 114(3) . . ?
C654 C653 H65F 108.8 . . ?
C652 C653 H65F 108.8 . . ?
C654 C653 H65G 108.8 . . ?
C652 C653 H65G 108.8 . . ?
H65F C653 H65G 107.7 . . ?
C653 C654 C655 121(3) . . ?
C653 C654 H65H 107.2 . . ?
C655 C654 H65H 107.2 . . ?
C653 C654 H65I 107.2 . . ?
C655 C654 H65I 107.2 . . ?
H65H C654 H65I 106.8 . . ?
C654 C655 H65J 109.5 . . ?
C654 C655 H65K 109.5 . . ?
H65J C655 H65K 109.5 . . ?
C654 C655 H65L 109.5 . . ?
H65J C655 H65L 109.5 . . ?
H65K C655 H65L 109.5 . . ?
C657 C656 N651 119(2) . . ?
C657 C656 H65M 107.6 . . ?
N651 C656 H65M 107.6 . . ?
C657 C656 H65N 107.6 . . ?
N651 C656 H65N 107.6 . . ?
H65M C656 H65N 107.0 . . ?
C658 C657 C656 107(2) . . ?
C658 C657 H65P 110.2 . . ?
C656 C657 H65P 110.2 . . ?
C658 C657 H65Q 110.2 . . ?
C656 C657 H65Q 110.2 . . ?
H65P C657 H65Q 108.5 . . ?
C659 C658 C657 113(3) . . ?
C659 C658 H65R 109.0 . . ?
C657 C658 H65R 109.0 . . ?
C659 C658 H65S 109.0 . . ?
C657 C658 H65S 109.0 . . ?
H65R C658 H65S 107.8 . . ?
C658 C659 H65T 109.5 . . ?
C658 C659 H65U 109.5 . . ?
H65T C659 H65U 109.5 . . ?
C658 C659 H65V 109.5 . . ?
H65T C659 H65V 109.5 . . ?
H65U C659 H65V 109.5 . . ?
C661 C660 N651 132(2) . . ?
C661 C660 H66A 104.2 . . ?
N651 C660 H66A 104.2 . . ?
C661 C660 H66B 104.2 . . ?
N651 C660 H66B 104.2 . . ?
H66A C660 H66B 105.5 . . ?
C660 C661 C662 134(3) . . ?
C660 C661 H66C 103.6 . . ?
C662 C661 H66C 103.6 . . ?
C660 C661 H66D 103.6 . . ?
C662 C661 H66D 103.6 . . ?
H66C C661 H66D 105.3 . . ?
C663 C662 C661 131(3) . . ?
C663 C662 H66E 104.4 . . ?
C661 C662 H66E 104.4 . . ?
C663 C662 H66F 104.4 . . ?
C661 C662 H66F 104.4 . . ?
H66E C662 H66F 105.6 . . ?
C662 C663 H66G 109.5 . . ?
C662 C663 H66H 109.5 . . ?
H66G C663 H66H 109.5 . . ?
C662 C663 H66I 109.5 . . ?
H66G C663 H66I 109.5 . . ?
H66H C663 H66I 109.5 . . ?
N651 C664 C665 113(2) . . ?
N651 C664 H66J 109.0 . . ?
C665 C664 H66J 109.0 . . ?
N651 C664 H66K 109.0 . . ?
C665 C664 H66K 109.0 . . ?
H66J C664 H66K 107.8 . . ?
C664 C665 C666 101(2) . . ?
C664 C665 H66L 111.7 . . ?
C666 C665 H66L 111.7 . . ?
C664 C665 H66M 111.7 . . ?
C666 C665 H66M 111.7 . . ?
H66L C665 H66M 109.4 . . ?
C667 C666 C665 98(3) . . ?
C667 C666 H66N 112.3 . . ?
C665 C666 H66N 112.3 . . ?
C667 C666 H66O 112.3 . . ?
C665 C666 H66O 112.3 . . ?
H66N C666 H66O 109.9 . . ?
C666 C667 H66P 109.5 . . ?
C666 C667 H66Q 109.5 . . ?
H66P C667 H66Q 109.5 . . ?
C666 C667 H66R 109.5 . . ?
H66P C667 H66R 109.5 . . ?
H66Q C667 H66R 109.5 . . ?
O668 S1 C669 109.0(19) . . ?
O668 S1 C670 100.5(16) . . ?
C669 S1 C670 95.4(19) . . ?
S1 C669 H66S 109.5 . . ?
S1 C669 H66T 109.5 . . ?
H66S C669 H66T 109.5 . . ?
S1 C669 H66U 109.5 . . ?
H66S C669 H66U 109.5 . . ?
H66T C669 H66U 109.5 . . ?
S1 C670 H67A 109.5 . . ?
S1 C670 H67B 109.5 . . ?
H67A C670 H67B 109.5 . . ?
S1 C670 H67C 109.5 . . ?
H67A C670 H67C 109.5 . . ?
H67B C670 H67C 109.5 . . ?

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 N1 N2 N3 -3(3) . . . . ?
C59 N1 N2 N3 -179(2) . . . . ?
N1 N2 N3 C4 5(3) . . . . ?
C14 N16 N17 N18 174.9(17) . . . . ?
C20 N16 N17 N18 0.0 . . . . ?
N16 N17 N18 C19 0.0 . . . . ?
N17 N18 C19 C21 174.3(18) . . . . ?
N17 N18 C19 C20 0.0 . . . . ?
C21 C19 C20 N16 -173(2) . . . . ?
N18 C19 C20 N16 0.0 . . . . ?
C14 N16 C20 C19 -174.4(19) . . . . ?
N17 N16 C20 C19 0.0 . . . . ?
C20 C19 C21 N22 1(2) . . . . ?
N18 C19 C21 N22 -171.7(11) . . . . ?
C20 C19 C21 C26 177.1(13) . . . . ?
N18 C19 C21 C26 5(2) . . . . ?
C19 C21 N22 C23 176.5(18) . . . . ?
C26 C21 N22 C23 0.0 . . . . ?
C21 N22 C23 N27 -180(2) . . . . ?
C21 N22 C23 C24 0.0 . . . . ?
N27 C23 C24 C25 180(2) . . . . ?
N22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C19 C21 C26 C25 -176(2) . . . . ?
N22 C21 C26 C25 0.0 . . . . ?
C24 C23 N27 C28 -2(4) . . . . ?
N22 C23 N27 C28 178(3) . . . . ?
C29 N31 N32 N33 -177(2) . . . . ?
C35 N31 N32 N33 0.0 . . . . ?
N31 N32 N33 C34 0.0 . . . . ?
N32 N33 C34 C35 0.0 . . . . ?
N32 N33 C34 C36 178(2) . . . . ?
C29 N31 C35 C34 176(3) . . . . ?
N32 N31 C35 C34 0.0 . . . . ?
N33 C34 C35 N31 0.0 . . . . ?
C36 C34 C35 N31 -178(3) . . . . ?
C44 N46 N47 N48 178(2) . . . . ?
C50 N46 N47 N48 0.0 . . . . ?
N46 N47 N48 C49 0.0 . . . . ?
N47 N48 C49 C51 -178(2) . . . . ?
N47 N48 C49 C50 0.0 . . . . ?
C44 N46 C50 C49 -177(2) . . . . ?
N47 N46 C50 C49 0.0 . . . . ?
C51 C49 C50 N46 178(2) . . . . ?
N48 C49 C50 N46 0.0 . . . . ?
N2 N3 C4 C6 179(2) . . . . ?
N2 N3 C4 C5 -5(3) . . . . ?
N2 N1 C5 C4 0(2) . . . . ?
C59 N1 C5 C4 175(2) . . . . ?
N3 C4 C5 N1 3(3) . . . . ?
C6 C4 C5 N1 179(2) . . . . ?
N3 C4 C6 N7 -171(2) . . . . ?
C5 C4 C6 N7 13(4) . . . . ?
N3 C4 C6 C11 11(4) . . . . ?
C5 C4 C6 C11 -164(2) . . . . ?
C8 N7 C6 C4 -179(2) . . . . ?
C8 N7 C6 C11 -1(3) . . . . ?
C13 N12 C8 N7 -174(2) . . . . ?
C13 N12 C8 C9 5(4) . . . . ?
C6 N7 C8 N12 -176(2) . . . . ?
C6 N7 C8 C9 5(3) . . . . ?
N12 C8 C9 C10 173(2) . . . . ?
N7 C8 C9 C10 -8(4) . . . . ?
C8 C9 C10 C11 6(4) . . . . ?
C9 C10 C11 C6 -2(4) . . . . ?
C4 C6 C11 C10 177(2) . . . . ?
N7 C6 C11 C10 -1(4) . . . . ?
C8 N12 C13 O13 2(4) . . . . ?
C8 N12 C13 C14 -165(2) . . . . ?
C20 N16 C14 C15 -156.4(15) . . . . ?
N17 N16 C14 C15 30(2) . . . . ?
C20 N16 C14 C13 85(2) . . . . ?
N17 N16 C14 C13 -89.1(19) . . . . ?
O13 C13 C14 N16 50(3) . . . . ?
N12 C13 C14 N16 -143(2) . . . . ?
O13 C13 C14 C15 -68(3) . . . . ?
N12 C13 C14 C15 100(3) . . . . ?
C23 N27 C28 O28 6(6) . . . . ?
C23 N27 C28 C29 -166(3) . . . . ?
N32 N31 C29 C28 -68(3) . . . . ?
C35 N31 C29 C28 116(3) . . . . ?
N32 N31 C29 C30 62(3) . . . . ?
C35 N31 C29 C30 -114(3) . . . . ?
O28 C28 C29 N31 89(4) . . . . ?
N27 C28 C29 N31 -99(3) . . . . ?
O28 C28 C29 C30 -41(5) . . . . ?
N27 C28 C29 C30 132(3) . . . . ?
C38 N37 C36 C34 -176(2) . . . . ?
C38 N37 C36 C41 11(4) . . . . ?
C35 C34 C36 N37 6(4) . . . . ?
N33 C34 C36 N37 -172(2) . . . . ?
C35 C34 C36 C41 -180(2) . . . . ?
N33 C34 C36 C41 2(3) . . . . ?
C36 N37 C38 N42 -178(2) . . . . ?
C36 N37 C38 C39 -7(4) . . . . ?
C43 N42 C38 N37 -162(2) . . . . ?
C43 N42 C38 C39 27(3) . . . . ?
N37 C38 C39 C40 1(4) . . . . ?
N42 C38 C39 C40 171(3) . . . . ?
C38 C39 C40 C41 2(5) . . . . ?
C39 C40 C41 C36 1(5) . . . . ?
N37 C36 C41 C40 -8(5) . . . . ?
C34 C36 C41 C40 179(3) . . . . ?
C38 N42 C43 O43 5(3) . . . . ?
C38 N42 C43 C44 -162(2) . . . . ?
N47 N46 C44 C43 -89(2) . . . . ?
C50 N46 C44 C43 88(2) . . . . ?
N47 N46 C44 C45 41(2) . . . . ?
C50 N46 C44 C45 -142.1(17) . . . . ?
O43 C43 C44 N46 41(3) . . . . ?
N42 C43 C44 N46 -151.7(17) . . . . ?
O43 C43 C44 C45 -88(3) . . . . ?
N42 C43 C44 C45 79(2) . . . . ?
N48 C49 C51 C56 18(4) . . . . ?
C50 C49 C51 C56 -159(2) . . . . ?
N48 C49 C51 N52 -170.2(17) . . . . ?
C50 C49 C51 N52 13(3) . . . . ?
C53 N52 C51 C56 -14(4) . . . . ?
C53 N52 C51 C49 174(2) . . . . ?
C51 N52 C53 C54 0(5) . . . . ?
C51 N52 C53 N57 -176(2) . . . . ?
C58 N57 C53 N52 167(2) . . . . ?
C58 N57 C53 C54 -9(5) . . . . ?
N52 C53 C54 C55 8(5) . . . . ?
N57 C53 C54 C55 -178(3) . . . . ?
C53 C54 C55 C56 -1(5) . . . . ?
C49 C51 C56 C55 -169(3) . . . . ?
N52 C51 C56 C55 20(5) . . . . ?
C54 C55 C56 C51 -12(5) . . . . ?
C53 N57 C58 O58 5(4) . . . . ?
C53 N57 C58 C59 -179(2) . . . . ?
C5 N1 C59 C60 -115(3) . . . . ?
N2 N1 C59 C60 60(3) . . . . ?
C5 N1 C59 C58 117(2) . . . . ?
N2 N1 C59 C58 -68(3) . . . . ?
O58 C58 C59 N1 92(3) . . . . ?
N57 C58 C59 N1 -84(3) . . . . ?
O58 C58 C59 C60 -39(3) . . . . ?
N57 C58 C59 C60 145(2) . . . . ?
C65 N61 N62 N63 -4(3) . . . . ?
C119 N61 N62 N63 169(2) . . . . ?
N61 N62 N63 C64 8(4) . . . . ?
C74 N76 N77 N78 178.7(11) . . . . ?
C80 N76 N77 N78 0.0 . . . . ?
N76 N77 N78 C79 0.0 . . . . ?
N77 N78 C79 C81 -179.9(18) . . . . ?
N77 N78 C79 C80 0.0 . . . . ?
C81 C79 C80 N76 180(2) . . . . ?
N78 C79 C80 N76 0.0 . . . . ?
C74 N76 C80 C79 -178.7(12) . . . . ?
N77 N76 C80 C79 0.0 . . . . ?
N78 C79 C81 N82 -165.5(11) . . . . ?
C80 C79 C81 N82 15(2) . . . . ?
N78 C79 C81 C86 18(2) . . . . ?
C80 C79 C81 C86 -162.1(11) . . . . ?
C86 C81 N82 C83 0.0 . . . . ?
C79 C81 N82 C83 -177.0(15) . . . . ?
C81 N82 C83 N87 -177.8(17) . . . . ?
C81 N82 C83 C84 0.0 . . . . ?
N87 C83 C84 C85 177.5(19) . . . . ?
N82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
N82 C81 C86 C85 0.0 . . . . ?
C79 C81 C86 C85 176.5(18) . . . . ?
C84 C83 N87 C88 -7(3) . . . . ?
N82 C83 N87 C88 170.6(19) . . . . ?
C95 N91 N92 N93 8(3) . . . . ?
C89 N91 N92 N93 -179(2) . . . . ?
N91 N92 N93 C94 -11(3) . . . . ?
C110 N106 N107 N108 3(3) . . . . ?
C104 N106 N107 N108 -178(2) . . . . ?
N106 N107 N108 C109 -4(3) . . . . ?
N62 N63 C64 C65 -8(4) . . . . ?
N62 N63 C64 C66 179(3) . . . . ?
N62 N61 C65 C64 -1(3) . . . . ?
C119 N61 C65 C64 -172(2) . . . . ?
N63 C64 C65 N61 5(3) . . . . ?
C66 C64 C65 N61 177(3) . . . . ?
C68 N67 C66 C64 178(3) . . . . ?
C68 N67 C66 C71 -3(4) . . . . ?
N63 C64 C66 N67 -157(3) . . . . ?
C65 C64 C66 N67 32(5) . . . . ?
N63 C64 C66 C71 24(5) . . . . ?
C65 C64 C66 C71 -146(3) . . . . ?
C66 N67 C68 C69 6(5) . . . . ?
C66 N67 C68 N72 178(2) . . . . ?
C73 N72 C68 N67 170(3) . . . . ?
C73 N72 C68 C69 -17(5) . . . . ?
N67 C68 C69 C70 -8(5) . . . . ?
N72 C68 C69 C70 180(3) . . . . ?
C68 C69 C70 C71 9(4) . . . . ?
C69 C70 C71 C66 -8(5) . . . . ?
N67 C66 C71 C70 5(5) . . . . ?
C64 C66 C71 C70 -176(3) . . . . ?
C68 N72 C73 O73 19(5) . . . . ?
C68 N72 C73 C74 -167(3) . . . . ?
N77 N76 C74 C75 28(2) . . . . ?
C80 N76 C74 C75 -154(2) . . . . ?
N77 N76 C74 C73 -84(2) . . . . ?
C80 N76 C74 C73 95(2) . . . . ?
O73 C73 C74 N76 37(5) . . . . ?
N72 C73 C74 N76 -135(3) . . . . ?
O73 C73 C74 C75 -78(4) . . . . ?
N72 C73 C74 C75 109(3) . . . . ?
C83 N87 C88 O88 9(4) . . . . ?
C83 N87 C88 C89 -169(2) . . . . ?
O88 C88 C89 C90 -48(3) . . . . ?
N87 C88 C89 C90 130(2) . . . . ?
O88 C88 C89 N91 71(2) . . . . ?
N87 C88 C89 N91 -111(2) . . . . ?
N92 N91 C89 C90 39(3) . . . . ?
C95 N91 C89 C90 -149(3) . . . . ?
N92 N91 C89 C88 -82(3) . . . . ?
C95 N91 C89 C88 91(3) . . . . ?
N92 N93 C94 C95 11(3) . . . . ?
N92 N93 C94 C96 -178(3) . . . . ?
N92 N91 C95 C94 -1(3) . . . . ?
C89 N91 C95 C94 -174(2) . . . . ?
N93 C94 C95 N91 -6(3) . . . . ?
C96 C94 C95 N91 -176(3) . . . . ?
C98 N97 C96 C101 -2(4) . . . . ?
C98 N97 C96 C94 177(2) . . . . ?
C95 C94 C96 N97 28(4) . . . . ?
N93 C94 C96 N97 -141(3) . . . . ?
C95 C94 C96 C101 -154(3) . . . . ?
N93 C94 C96 C101 37(4) . . . . ?
C103 N102 C98 N97 -169(2) . . . . ?
C103 N102 C98 C99 2(5) . . . . ?
C96 N97 C98 N102 179(2) . . . . ?
C96 N97 C98 C99 7(4) . . . . ?
N102 C98 C99 C100 -175(3) . . . . ?
N97 C98 C99 C100 -5(4) . . . . ?
C98 C99 C100 C101 -4(5) . . . . ?
C99 C100 C101 C96 10(5) . . . . ?
N97 C96 C101 C100 -8(5) . . . . ?
C94 C96 C101 C100 173(3) . . . . ?
C98 N102 C103 O103 19(4) . . . . ?
C98 N102 C103 C104 -159(2) . . . . ?
N107 N106 C104 C105 25(3) . . . . ?
C110 N106 C104 C105 -156(2) . . . . ?
N107 N106 C104 C103 -92(2) . . . . ?
C110 N106 C104 C103 87(3) . . . . ?
O103 C103 C104 C105 -86(3) . . . . ?
N102 C103 C104 C105 91(2) . . . . ?
O103 C103 C104 N106 36(3) . . . . ?
N102 C103 C104 N106 -147(2) . . . . ?
N107 N108 C109 C110 3(3) . . . . ?
N107 N108 C109 C111 179(2) . . . . ?
N107 N106 C110 C109 -1(3) . . . . ?
C104 N106 C110 C109 -179(2) . . . . ?
C111 C109 C110 N106 -177(2) . . . . ?
N108 C109 C110 N106 -1(2) . . . . ?
C113 N112 C111 C109 175(2) . . . . ?
C113 N112 C111 C116 0(3) . . . . ?
C110 C109 C111 N112 12(4) . . . . ?
N108 C109 C111 N112 -163(2) . . . . ?
C110 C109 C111 C116 -173(2) . . . . ?
N108 C109 C111 C116 12(4) . . . . ?
C111 N112 C113 C114 -1(3) . . . . ?
C111 N112 C113 N117 -175(2) . . . . ?
C118 N117 C113 N112 171(2) . . . . ?
C118 N117 C113 C114 -2(4) . . . . ?
N112 C113 C114 C115 2(4) . . . . ?
N117 C113 C114 C115 174(3) . . . . ?
C113 C114 C115 C116 -1(4) . . . . ?
C114 C115 C116 C111 0(4) . . . . ?
N112 C111 C116 C115 1(4) . . . . ?
C109 C111 C116 C115 -174(3) . . . . ?
C113 N117 C118 O118 3(5) . . . . ?
C113 N117 C118 C119 -174(2) . . . . ?
O118 C118 C119 C120 -29(5) . . . . ?
N117 C118 C119 C120 147(3) . . . . ?
O118 C118 C119 N61 91(3) . . . . ?
N117 C118 C119 N61 -92(3) . . . . ?
C65 N61 C119 C118 105(3) . . . . ?
N62 N61 C119 C118 -66(3) . . . . ?
C65 N61 C119 C120 -134(3) . . . . ?
N62 N61 C119 C120 56(3) . . . . ?
C125 N121 N122 N123 -5(3) . . . . ?
C179 N121 N122 N123 -176(2) . . . . ?
N121 N122 N123 C124 2(3) . . . . ?
C131 C126 N127 C128 0.0 . . . . ?
C124 C126 N127 C128 177.2(14) . . . . ?
C126 N127 C128 N132 -178.5(13) . . . . ?
C126 N127 C128 C129 0.0 . . . . ?
N132 C128 C129 C130 178.2(16) . . . . ?
N127 C128 C129 C130 0.0 . . . . ?
C128 C129 C130 C131 0.0 . . . . ?
C129 C130 C131 C126 0.0 . . . . ?
N127 C126 C131 C130 0.0 . . . . ?
C124 C126 C131 C130 -176.9(16) . . . . ?
C129 C128 N132 C133 -13(3) . . . . ?
N127 C128 N132 C133 165.3(18) . . . . ?
C140 N136 N137 N138 -2(3) . . . . ?
C134 N136 N137 N138 180(2) . . . . ?
N136 N137 N138 C139 2(3) . . . . ?
C155 N151 N152 N153 5(3) . . . . ?
C149 N151 N152 N153 175(2) . . . . ?
N151 N152 N153 C154 -7(3) . . . . ?
C170 N166 N167 N168 3(3) . . . . ?
C164 N166 N167 N168 173(2) . . . . ?
N166 N167 N168 C169 1(3) . . . . ?
C169 C171 N172 C173 -176.0(19) . . . . ?
C176 C171 N172 C173 0.0 . . . . ?
C171 N172 C173 N177 -173.9(16) . . . . ?
C171 N172 C173 C174 0.0 . . . . ?
N177 C173 C174 C175 173.3(17) . . . . ?
N172 C173 C174 C175 0.0 . . . . ?
C173 C174 C175 C176 0.0 . . . . ?
C174 C175 C176 C171 0.0 . . . . ?
C169 C171 C176 C175 175(2) . . . . ?
N172 C171 C176 C175 0.0 . . . . ?
N172 C173 N177 C178 -167(2) . . . . ?
C174 C173 N177 C178 20(3) . . . . ?
N122 N123 C124 C126 176.4(17) . . . . ?
N122 N123 C124 C125 1(2) . . . . ?
N127 C126 C124 N123 -162.0(15) . . . . ?
C131 C126 C124 N123 15(2) . . . . ?
N127 C126 C124 C125 12(3) . . . . ?
C131 C126 C124 C125 -171.1(16) . . . . ?
N122 N121 C125 C124 5(2) . . . . ?
C179 N121 C125 C124 176.4(19) . . . . ?
N123 C124 C125 N121 -4(2) . . . . ?
C126 C124 C125 N121 -178.4(19) . . . . ?
C128 N132 C133 O133 4(3) . . . . ?
C128 N132 C133 C134 -173.4(18) . . . . ?
O133 C133 C134 N136 95(3) . . . . ?
N132 C133 C134 N136 -88(2) . . . . ?
O133 C133 C134 C135 -26(4) . . . . ?
N132 C133 C134 C135 150.5(19) . . . . ?
N137 N136 C134 C133 -72(3) . . . . ?
C140 N136 C134 C133 110(3) . . . . ?
N137 N136 C134 C135 47(3) . . . . ?
C140 N136 C134 C135 -131(2) . . . . ?
N137 N138 C139 C140 -1(3) . . . . ?
N137 N138 C139 C141 -171(3) . . . . ?
N137 N136 C140 C139 2(3) . . . . ?
C134 N136 C140 C139 179(2) . . . . ?
N138 C139 C140 N136 0(3) . . . . ?
C141 C139 C140 N136 169(3) . . . . ?
C143 N142 C141 C146 0(4) . . . . ?
C143 N142 C141 C139 176(2) . . . . ?
N138 C139 C141 N142 -154(3) . . . . ?
C140 C139 C141 N142 38(4) . . . . ?
N138 C139 C141 C146 22(4) . . . . ?
C140 C139 C141 C146 -146(3) . . . . ?
C141 N142 C143 N147 -175(2) . . . . ?
C141 N142 C143 C144 2(4) . . . . ?
C148 N147 C143 N142 178(2) . . . . ?
C148 N147 C143 C144 1(4) . . . . ?
N142 C143 C144 C145 -3(4) . . . . ?
N147 C143 C144 C145 173(2) . . . . ?
C143 C144 C145 C146 4(4) . . . . ?
C144 C145 C146 C141 -3(4) . . . . ?
N142 C141 C146 C145 1(4) . . . . ?
C139 C141 C146 C145 -175(3) . . . . ?
C143 N147 C148 O148 15(5) . . . . ?
C143 N147 C148 C149 -166(2) . . . . ?
N152 N151 C149 C148 -85(3) . . . . ?
C155 N151 C149 C148 84(3) . . . . ?
N152 N151 C149 C150 38(3) . . . . ?
C155 N151 C149 C150 -154(2) . . . . ?
O148 C148 C149 N151 39(4) . . . . ?
N147 C148 C149 N151 -140(3) . . . . ?
O148 C148 C149 C150 -85(4) . . . . ?
N147 C148 C149 C150 97(3) . . . . ?
N152 N153 C154 C155 6(3) . . . . ?
N152 N153 C154 C156 -174(2) . . . . ?
N153 C154 C155 N151 -2(2) . . . . ?
C156 C154 C155 N151 178(2) . . . . ?
N152 N151 C155 C154 -2(3) . . . . ?
C149 N151 C155 C154 -171(2) . . . . ?
C158 N157 C156 C161 8(3) . . . . ?
C158 N157 C156 C154 -176.6(18) . . . . ?
C155 C154 C156 N157 16(3) . . . . ?
N153 C154 C156 N157 -165(2) . . . . ?
C155 C154 C156 C161 -170(2) . . . . ?
N153 C154 C156 C161 10(3) . . . . ?
C156 N157 C158 C159 -4(3) . . . . ?
C156 N157 C158 N162 -179.0(18) . . . . ?
C163 N162 C158 N157 169(2) . . . . ?
C163 N162 C158 C159 -6(4) . . . . ?
N157 C158 C159 C160 -2(4) . . . . ?
N162 C158 C159 C160 171(2) . . . . ?
C158 C159 C160 C161 6(4) . . . . ?
C159 C160 C161 C156 -2(4) . . . . ?
N157 C156 C161 C160 -6(4) . . . . ?
C154 C156 C161 C160 -180(2) . . . . ?
C158 N162 C163 O163 -2(4) . . . . ?
C158 N162 C163 C164 -176(2) . . . . ?
C170 N166 C164 C163 87(3) . . . . ?
N167 N166 C164 C163 -81(3) . . . . ?
C170 N166 C164 C165 -141(3) . . . . ?
N167 N166 C164 C165 52(3) . . . . ?
O163 C163 C164 N166 84(3) . . . . ?
N162 C163 C164 N166 -101(3) . . . . ?
O163 C163 C164 C165 -51(3) . . . . ?
N162 C163 C164 C165 124(2) . . . . ?
N167 N168 C169 C171 180(2) . . . . ?
N167 N168 C169 C170 -4(3) . . . . ?
N172 C171 C169 N168 -154(2) . . . . ?
C176 C171 C169 N168 30(3) . . . . ?
N172 C171 C169 C170 31(3) . . . . ?
C176 C171 C169 C170 -145(2) . . . . ?
C164 N166 C170 C169 -173(3) . . . . ?
N167 N166 C170 C169 -6(3) . . . . ?
N168 C169 C170 N166 6(3) . . . . ?
C171 C169 C170 N166 -179(2) . . . . ?
C173 N177 C178 O178 3(4) . . . . ?
C173 N177 C178 C179 -172(2) . . . . ?
N122 N121 C179 C180 17(3) . . . . ?
C125 N121 C179 C180 -152(2) . . . . ?
N122 N121 C179 C178 -94(3) . . . . ?
C125 N121 C179 C178 97(3) . . . . ?
O178 C178 C179 N121 28(3) . . . . ?
N177 C178 C179 N121 -156(2) . . . . ?
O178 C178 C179 C180 -88(3) . . . . ?
N177 C178 C179 C180 87(2) . . . . ?
C185 N181 N182 N183 1(3) . . . . ?
C239 N181 N182 N183 179(2) . . . . ?
N181 N182 N183 C184 -3(3) . . . . ?
C200 N196 N197 N198 0.0 . . . . ?
C194 N196 N197 N198 176(2) . . . . ?
N196 N197 N198 C199 0.0 . . . . ?
N197 N198 C199 C201 174(3) . . . . ?
N197 N198 C199 C200 0.0 . . . . ?
N197 N196 C200 C199 0.0 . . . . ?
C194 N196 C200 C199 -175(3) . . . . ?
C201 C199 C200 N196 -173(4) . . . . ?
N198 C199 C200 N196 0.0 . . . . ?
C209 N211 N212 N213 176(2) . . . . ?
C215 N211 N212 N213 7(3) . . . . ?
N211 N212 N213 C214 -3(3) . . . . ?
C230 N226 N227 N228 1(3) . . . . ?
C224 N226 N227 N228 -171.3(18) . . . . ?
N226 N227 N228 C229 0(3) . . . . ?
N182 N183 C184 C186 -180(3) . . . . ?
N182 N183 C184 C185 3(3) . . . . ?
N182 N181 C185 C184 1(3) . . . . ?
C239 N181 C185 C184 -177(2) . . . . ?
C186 C184 C185 N181 -179(3) . . . . ?
N183 C184 C185 N181 -2(3) . . . . ?
N183 C184 C186 N187 -169(3) . . . . ?
C185 C184 C186 N187 7(5) . . . . ?
N183 C184 C186 C191 3(5) . . . . ?
C185 C184 C186 C191 179(3) . . . . ?
C188 N187 C186 C184 -179(3) . . . . ?
C188 N187 C186 C191 8(5) . . . . ?
C186 N187 C188 N192 178(3) . . . . ?
C186 N187 C188 C189 4(6) . . . . ?
C193 N192 C188 N187 173(4) . . . . ?
C193 N192 C188 C189 -11(6) . . . . ?
N187 C188 C189 C190 -11(5) . . . . ?
N192 C188 C189 C190 174(3) . . . . ?
C188 C189 C190 C191 9(5) . . . . ?
C189 C190 C191 C186 1(5) . . . . ?
C184 C186 C191 C190 177(3) . . . . ?
N187 C186 C191 C190 -10(5) . . . . ?
C188 N192 C193 O193 7(7) . . . . ?
C188 N192 C193 C194 -163(3) . . . . ?
C200 N196 C194 C195 -120(3) . . . . ?
N197 N196 C194 C195 65(3) . . . . ?
C200 N196 C194 C193 107(3) . . . . ?
N197 N196 C194 C193 -68(3) . . . . ?
O193 C193 C194 N196 85(5) . . . . ?
N192 C193 C194 N196 -104(4) . . . . ?
O193 C193 C194 C195 -48(6) . . . . ?
N192 C193 C194 C195 123(4) . . . . ?
C203 N202 C201 C199 -176(2) . . . . ?
C203 N202 C201 C206 6(5) . . . . ?
N198 C199 C201 N202 -168(2) . . . . ?
C200 C199 C201 N202 5(5) . . . . ?
N198 C199 C201 C206 10(5) . . . . ?
C200 C199 C201 C206 -177(3) . . . . ?
C201 N202 C203 N207 -179(2) . . . . ?
C201 N202 C203 C204 -6(4) . . . . ?
C208 N207 C203 N202 -165(2) . . . . ?
C208 N207 C203 C204 22(3) . . . . ?
N202 C203 C204 C205 0(4) . . . . ?
N207 C203 C204 C205 173(2) . . . . ?
C203 C204 C205 C206 8(5) . . . . ?
C204 C205 C206 C201 -8(6) . . . . ?
N202 C201 C206 C205 1(6) . . . . ?
C199 C201 C206 C205 -177(3) . . . . ?
C203 N207 C208 O208 12(4) . . . . ?
C203 N207 C208 C209 -164(2) . . . . ?
N212 N211 C209 C208 -81(3) . . . . ?
C215 N211 C209 C208 86(3) . . . . ?
N212 N211 C209 C210 46(3) . . . . ?
C215 N211 C209 C210 -147.0(19) . . . . ?
O208 C208 C209 N211 30(3) . . . . ?
N207 C208 C209 N211 -153.1(18) . . . . ?
O208 C208 C209 C210 -96(2) . . . . ?
N207 C208 C209 C210 80(2) . . . . ?
N212 N213 C214 C215 -3(3) . . . . ?
N212 N213 C214 C216 -174(2) . . . . ?
C216 C214 C215 N211 177(3) . . . . ?
N213 C214 C215 N211 7(2) . . . . ?
N212 N211 C215 C214 -9(3) . . . . ?
C209 N211 C215 C214 -177(2) . . . . ?
C215 C214 C216 C221 -174(3) . . . . ?
N213 C214 C216 C221 -5(4) . . . . ?
C215 C214 C216 N217 19(4) . . . . ?
N213 C214 C216 N217 -172.3(19) . . . . ?
C218 N217 C216 C221 3(3) . . . . ?
C218 N217 C216 C214 170(2) . . . . ?
C216 N217 C218 C219 -2(3) . . . . ?
C216 N217 C218 N222 175.8(17) . . . . ?
C223 N222 C218 C219 -22(4) . . . . ?
C223 N222 C218 N217 161(2) . . . . ?
N217 C218 C219 C220 2(4) . . . . ?
N222 C218 C219 C220 -175(2) . . . . ?
C218 C219 C220 C221 -3(5) . . . . ?
C214 C216 C221 C220 -170(2) . . . . ?
N217 C216 C221 C220 -4(4) . . . . ?
C219 C220 C221 C216 4(4) . . . . ?
C218 N222 C223 O223 6(4) . . . . ?
C218 N222 C223 C224 -173(2) . . . . ?
C230 N226 C224 C225 -102(3) . . . . ?
N227 N226 C224 C225 69(3) . . . . ?
C230 N226 C224 C223 126(2) . . . . ?
N227 N226 C224 C223 -63(3) . . . . ?
O223 C223 C224 N226 110(2) . . . . ?
N222 C223 C224 N226 -71(3) . . . . ?
O223 C223 C224 C225 -20(3) . . . . ?
N222 C223 C224 C225 159(2) . . . . ?
N227 N228 C229 C231 -178(2) . . . . ?
N227 N228 C229 C230 0(3) . . . . ?
N227 N226 C230 C229 -1(2) . . . . ?
C224 N226 C230 C229 170(2) . . . . ?
N228 C229 C230 N226 1(2) . . . . ?
C231 C229 C230 N226 179(2) . . . . ?
C233 N232 C231 C229 179.9(18) . . . . ?
C233 N232 C231 C236 3(3) . . . . ?
N228 C229 C231 N232 -173(2) . . . . ?
C230 C229 C231 N232 9(3) . . . . ?
N228 C229 C231 C236 3(3) . . . . ?
C230 C229 C231 C236 -174.2(19) . . . . ?
C231 N232 C233 C234 -1(3) . . . . ?
C231 N232 C233 N237 -178.6(16) . . . . ?
C238 N237 C233 N232 -175.3(18) . . . . ?
C238 N237 C233 C234 7(3) . . . . ?
N232 C233 C234 C235 -2(3) . . . . ?
N237 C233 C234 C235 175.5(19) . . . . ?
C233 C234 C235 C236 3(3) . . . . ?
C234 C235 C236 C231 -1(3) . . . . ?
N232 C231 C236 C235 -3(3) . . . . ?
C229 C231 C236 C235 -179.2(19) . . . . ?
C233 N237 C238 O238 5(3) . . . . ?
C233 N237 C238 C239 -170.8(18) . . . . ?
C185 N181 C239 C238 91(3) . . . . ?
N182 N181 C239 C238 -86(3) . . . . ?
C185 N181 C239 C240 -146(2) . . . . ?
N182 N181 C239 C240 36(3) . . . . ?
O238 C238 C239 N181 45(3) . . . . ?
N237 C238 C239 N181 -138(2) . . . . ?
O238 C238 C239 C240 -78(3) . . . . ?
N237 C238 C239 C240 98(2) . . . . ?
C245 N241 N242 N243 -5(4) . . . . ?
C299 N241 N242 N243 179(2) . . . . ?
N241 N242 N243 C244 4(3) . . . . ?
C254 N256 N257 N258 173(3) . . . . ?
C260 N256 N257 N258 0.0 . . . . ?
N256 N257 N258 C259 0.0 . . . . ?
N257 N258 C259 C261 -173(3) . . . . ?
N257 N258 C259 C260 0.0 . . . . ?
C261 C259 C260 N256 173(3) . . . . ?
N258 C259 C260 N256 0.0 . . . . ?
C254 N256 C260 C259 -173(3) . . . . ?
N257 N256 C260 C259 0.0 . . . . ?
N258 C259 C261 N262 -170.2(14) . . . . ?
C260 C259 C261 N262 18(3) . . . . ?
N258 C259 C261 C266 8(3) . . . . ?
C260 C259 C261 C266 -163.6(14) . . . . ?
C259 C261 N262 C263 178.1(19) . . . . ?
C266 C261 N262 C263 0.0 . . . . ?
C261 N262 C263 N267 -176.9(17) . . . . ?
C261 N262 C263 C264 0.0 . . . . ?
N267 C263 C264 C265 176(2) . . . . ?
N262 C263 C264 C265 0.0 . . . . ?
C263 C264 C265 C266 0.0 . . . . ?
C264 C265 C266 C261 0.0 . . . . ?
C259 C261 C266 C265 -178(2) . . . . ?
N262 C261 C266 C265 0.0 . . . . ?
N262 C263 N267 C268 170(2) . . . . ?
C264 C263 N267 C268 -7(3) . . . . ?
C275 N271 N272 N273 1(4) . . . . ?
C269 N271 N272 N273 167(3) . . . . ?
N271 N272 N273 C274 -1(4) . . . . ?
C284 N286 N287 N288 -177(2) . . . . ?
C290 N286 N287 N288 -3(3) . . . . ?
N286 N287 N288 C289 -1(3) . . . . ?
C296 C291 N292 C293 0.0 . . . . ?
C289 C291 N292 C293 179.1(19) . . . . ?
C291 N292 C293 C294 0.0 . . . . ?
C291 N292 C293 N297 -172.6(15) . . . . ?
N292 C293 C294 C295 0.0 . . . . ?
N297 C293 C294 C295 171.0(18) . . . . ?
C293 C294 C295 C296 0.0 . . . . ?
C294 C295 C296 C291 0.0 . . . . ?
N292 C291 C296 C295 0.0 . . . . ?
C289 C291 C296 C295 -179(2) . . . . ?
C294 C293 N297 C298 -1(3) . . . . ?
N292 C293 N297 C298 171(2) . . . . ?
N242 N243 C244 C245 -3(3) . . . . ?
N242 N243 C244 C246 -174(2) . . . . ?
N242 N241 C245 C244 3(3) . . . . ?
C299 N241 C245 C244 178(2) . . . . ?
N243 C244 C245 N241 0(3) . . . . ?
C246 C244 C245 N241 170(3) . . . . ?
C248 N247 C246 C251 5(4) . . . . ?
C248 N247 C246 C244 178(2) . . . . ?
N243 C244 C246 N247 -158(3) . . . . ?
C245 C244 C246 N247 33(4) . . . . ?
N243 C244 C246 C251 17(4) . . . . ?
C245 C244 C246 C251 -152(3) . . . . ?
C246 N247 C248 C249 -3(4) . . . . ?
C246 N247 C248 N252 -178(2) . . . . ?
C253 N252 C248 C249 3(4) . . . . ?
C253 N252 C248 N247 178(3) . . . . ?
N247 C248 C249 C250 2(4) . . . . ?
N252 C248 C249 C250 177(2) . . . . ?
C248 C249 C250 C251 -4(5) . . . . ?
C249 C250 C251 C246 5(5) . . . . ?
N247 C246 C251 C250 -6(4) . . . . ?
C244 C246 C251 C250 -179(3) . . . . ?
C248 N252 C253 O253 2(6) . . . . ?
C248 N252 C253 C254 -170(2) . . . . ?
N257 N256 C254 C253 -83(3) . . . . ?
C260 N256 C254 C253 89(3) . . . . ?
N257 N256 C254 C255 35(3) . . . . ?
C260 N256 C254 C255 -153(2) . . . . ?
O253 C253 C254 N256 42(4) . . . . ?
N252 C253 C254 N256 -145(3) . . . . ?
O253 C253 C254 C255 -74(4) . . . . ?
N252 C253 C254 C255 100(3) . . . . ?
C263 N267 C268 O268 5(4) . . . . ?
C263 N267 C268 C269 -170(2) . . . . ?
C275 N271 C269 C268 81(4) . . . . ?
N272 N271 C269 C268 -81(4) . . . . ?
C275 N271 C269 C270 -143(3) . . . . ?
N272 N271 C269 C270 56(3) . . . . ?
O268 C268 C269 N271 82(3) . . . . ?
N267 C268 C269 N271 -102(3) . . . . ?
O268 C268 C269 C270 -53(4) . . . . ?
N267 C268 C269 C270 122(3) . . . . ?
N272 N273 C274 C275 0(4) . . . . ?
N272 N273 C274 C276 175(3) . . . . ?
C269 N271 C275 C274 -164(3) . . . . ?
N272 N271 C275 C274 -1(4) . . . . ?
N273 C274 C275 N271 1(4) . . . . ?
C276 C274 C275 N271 -174(3) . . . . ?
C278 N277 C276 C281 -15(5) . . . . ?
C278 N277 C276 C274 -174(3) . . . . ?
N273 C274 C276 C281 44(5) . . . . ?
C275 C274 C276 C281 -142(4) . . . . ?
N273 C274 C276 N277 -155(3) . . . . ?
C275 C274 C276 N277 18(5) . . . . ?
C276 N277 C278 C279 2(5) . . . . ?
C276 N277 C278 N282 -171(2) . . . . ?
C283 N282 C278 N277 -168(3) . . . . ?
C283 N282 C278 C279 20(5) . . . . ?
N277 C278 C279 C280 5(5) . . . . ?
N282 C278 C279 C280 176(3) . . . . ?
C278 C279 C280 C281 1(5) . . . . ?
N277 C276 C281 C280 20(5) . . . . ?
C274 C276 C281 C280 178(3) . . . . ?
C279 C280 C281 C276 -12(5) . . . . ?
C278 N282 C283 O283 5(5) . . . . ?
C278 N282 C283 C284 -169(3) . . . . ?
N287 N286 C284 C283 -93(3) . . . . ?
C290 N286 C284 C283 94(3) . . . . ?
N287 N286 C284 C285 23(3) . . . . ?
C290 N286 C284 C285 -150(2) . . . . ?
O283 C283 C284 N286 33(3) . . . . ?
N282 C283 C284 N286 -152(2) . . . . ?
O283 C283 C284 C285 -85(3) . . . . ?
N282 C283 C284 C285 89(3) . . . . ?
N287 N288 C289 C291 176(2) . . . . ?
N287 N288 C289 C290 5(3) . . . . ?
N292 C291 C289 N288 -162.7(19) . . . . ?
C296 C291 C289 N288 16(3) . . . . ?
N292 C291 C289 C290 7(3) . . . . ?
C296 C291 C289 C290 -174.0(19) . . . . ?
N287 N286 C290 C289 6(3) . . . . ?
C284 N286 C290 C289 179(2) . . . . ?
N288 C289 C290 N286 -6(3) . . . . ?
C291 C289 C290 N286 -177(2) . . . . ?
C293 N297 C298 O298 -3(5) . . . . ?
C293 N297 C298 C299 -180(2) . . . . ?
N242 N241 C299 C298 -72(3) . . . . ?
C245 N241 C299 C298 112(3) . . . . ?
N242 N241 C299 C300 55(3) . . . . ?
C245 N241 C299 C300 -120(3) . . . . ?
O298 C298 C299 N241 93(3) . . . . ?
N297 C298 C299 N241 -91(3) . . . . ?
O298 C298 C299 C300 -38(4) . . . . ?
N297 C298 C299 C300 139(2) . . . . ?
C305 N301 N302 N303 2(3) . . . . ?
C359 N301 N302 N303 -180(2) . . . . ?
N301 N302 N303 C304 1(3) . . . . ?
C314 N316 N317 N318 179.7(7) . . . . ?
C320 N316 N317 N318 0.0 . . . . ?
N316 N317 N318 C319 0.0 . . . . ?
N317 N318 C319 C320 0.0 . . . . ?
N317 N318 C319 C321 -176(2) . . . . ?
N318 C319 C320 N316 0.0 . . . . ?
C321 C319 C320 N316 176(2) . . . . ?
C314 N316 C320 C319 -179.7(8) . . . . ?
N317 N316 C320 C319 0.0 . . . . ?
C320 C319 C321 N322 1(3) . . . . ?
N318 C319 C321 N322 176.7(12) . . . . ?
C320 C319 C321 C326 177.7(12) . . . . ?
N318 C319 C321 C326 -7(2) . . . . ?
C326 C321 N322 C323 0.0 . . . . ?
C319 C321 N322 C323 177(2) . . . . ?
C321 N322 C323 C324 0.0 . . . . ?
C321 N322 C323 N327 -169.7(19) . . . . ?
N322 C323 C324 C325 0.0 . . . . ?
N327 C323 C324 C325 168(2) . . . . ?
C323 C324 C325 C326 0.0 . . . . ?
C324 C325 C326 C321 0.0 . . . . ?
N322 C321 C326 C325 0.0 . . . . ?
C319 C321 C326 C325 -176(2) . . . . ?
N322 C323 N327 C328 -179(2) . . . . ?
C324 C323 N327 C328 12(3) . . . . ?
C329 N331 N332 N333 -170(2) . . . . ?
C335 N331 N332 N333 0.0 . . . . ?
N331 N332 N333 C334 0.0 . . . . ?
N332 N333 C334 C336 179(3) . . . . ?
N332 N333 C334 C335 0.0 . . . . ?
C336 C334 C335 N331 -179(3) . . . . ?
N333 C334 C335 N331 0.0 . . . . ?
C329 N331 C335 C334 170(2) . . . . ?
N332 N331 C335 C334 0.0 . . . . ?
N333 C334 C336 N337 -171.2(14) . . . . ?
C335 C334 C336 N337 8(3) . . . . ?
N333 C334 C336 C341 10(3) . . . . ?
C335 C334 C336 C341 -170.9(17) . . . . ?
C334 C336 N337 C338 -179(2) . . . . ?
C341 C336 N337 C338 0.0 . . . . ?
C336 N337 C338 N342 -172.2(16) . . . . ?
C336 N337 C338 C339 0.0 . . . . ?
N342 C338 C339 C340 170(2) . . . . ?
N337 C338 C339 C340 0.0 . . . . ?
C338 C339 C340 C341 0.0 . . . . ?
C339 C340 C341 C336 0.0 . . . . ?
C334 C336 C341 C340 179(2) . . . . ?
N337 C336 C341 C340 0.0 . . . . ?
C339 C338 N342 C343 24(3) . . . . ?
N337 C338 N342 C343 -165.0(19) . . . . ?
C350 N346 N347 N348 5(3) . . . . ?
C344 N346 N347 N348 176(2) . . . . ?
N346 N347 N348 C349 -3(3) . . . . ?
N302 N303 C304 C305 -4(3) . . . . ?
N302 N303 C304 C306 176(2) . . . . ?
N302 N301 C305 C304 -4(3) . . . . ?
C359 N301 C305 C304 178(2) . . . . ?
N303 C304 C305 N301 5(3) . . . . ?
C306 C304 C305 N301 -175(2) . . . . ?
C308 N307 C306 C311 1(3) . . . . ?
C308 N307 C306 C304 -172(2) . . . . ?
N303 C304 C306 N307 -169(2) . . . . ?
C305 C304 C306 N307 11(4) . . . . ?
N303 C304 C306 C311 18(4) . . . . ?
C305 C304 C306 C311 -162(2) . . . . ?
C306 N307 C308 C309 -3(4) . . . . ?
C306 N307 C308 N312 -172(2) . . . . ?
C313 N312 C308 N307 180(3) . . . . ?
C313 N312 C308 C309 9(5) . . . . ?
N307 C308 C309 C310 0(5) . . . . ?
N312 C308 C309 C310 169(3) . . . . ?
C308 C309 C310 C311 5(5) . . . . ?
C309 C310 C311 C306 -6(5) . . . . ?
N307 C306 C311 C310 3(4) . . . . ?
C304 C306 C311 C310 176(3) . . . . ?
C308 N312 C313 O313 5(5) . . . . ?
C308 N312 C313 C314 -168(2) . . . . ?
C320 N316 C314 C315 -148(2) . . . . ?
N317 N316 C314 C315 33(2) . . . . ?
C320 N316 C314 C313 96(2) . . . . ?
N317 N316 C314 C313 -83.8(19) . . . . ?
O313 C313 C314 N316 46(3) . . . . ?
N312 C313 C314 N316 -140(3) . . . . ?
O313 C313 C314 C315 -73(3) . . . . ?
N312 C313 C314 C315 100(3) . . . . ?
C323 N327 C328 O328 -4(6) . . . . ?
C323 N327 C328 C329 -172.7(19) . . . . ?
N332 N331 C329 C328 -67(2) . . . . ?
C335 N331 C329 C328 125(2) . . . . ?
N332 N331 C329 C330 38(4) . . . . ?
C335 N331 C329 C330 -131(3) . . . . ?
O328 C328 C329 N331 82(6) . . . . ?
N327 C328 C329 N331 -112(3) . . . . ?
O328 C328 C329 C330 -36(6) . . . . ?
N327 C328 C329 C330 130(3) . . . . ?
C338 N342 C343 O343 18(4) . . . . ?
C338 N342 C343 C344 -161.5(19) . . . . ?
C350 N346 C344 C345 -151(3) . . . . ?
N347 N346 C344 C345 40(3) . . . . ?
C350 N346 C344 C343 86(3) . . . . ?
N347 N346 C344 C343 -83(3) . . . . ?
O343 C343 C344 N346 32(3) . . . . ?
N342 C343 C344 N346 -149(2) . . . . ?
O343 C343 C344 C345 -92(3) . . . . ?
N342 C343 C344 C345 87(3) . . . . ?
N347 N348 C349 C351 -178(2) . . . . ?
N347 N348 C349 C350 0(3) . . . . ?
N347 N346 C350 C349 -5(3) . . . . ?
C344 N346 C350 C349 -175(2) . . . . ?
C351 C349 C350 N346 -179(3) . . . . ?
N348 C349 C350 N346 3(3) . . . . ?
C353 N352 C351 C356 -1(4) . . . . ?
C353 N352 C351 C349 178(2) . . . . ?
C350 C349 C351 C356 -170(3) . . . . ?
N348 C349 C351 C356 8(4) . . . . ?
C350 C349 C351 N352 11(4) . . . . ?
N348 C349 C351 N352 -171(2) . . . . ?
C351 N352 C353 C354 5(4) . . . . ?
C351 N352 C353 N357 -179(2) . . . . ?
C358 N357 C353 N352 162(2) . . . . ?
C358 N357 C353 C354 -22(4) . . . . ?
N352 C353 C354 C355 -7(5) . . . . ?
N357 C353 C354 C355 178(2) . . . . ?
C353 C354 C355 C356 3(4) . . . . ?
C354 C355 C356 C351 1(5) . . . . ?
N352 C351 C356 C355 -2(5) . . . . ?
C349 C351 C356 C355 179(3) . . . . ?
C353 N357 C358 O358 13(4) . . . . ?
C353 N357 C358 C359 -165(2) . . . . ?
O358 C358 C359 C360 -34(4) . . . . ?
N357 C358 C359 C360 144(2) . . . . ?
O358 C358 C359 N301 89(3) . . . . ?
N357 C358 C359 N301 -93(2) . . . . ?
C305 N301 C359 C360 -122(3) . . . . ?
N302 N301 C359 C360 60(3) . . . . ?
C305 N301 C359 C358 113(2) . . . . ?
N302 N301 C359 C358 -65(3) . . . . ?
C365 N361 N362 N363 1(3) . . . . ?
C419 N361 N362 N363 -173(2) . . . . ?
N361 N362 N363 C364 -5(3) . . . . ?
C380 N376 N377 N378 -1(3) . . . . ?
C374 N376 N377 N378 -174(2) . . . . ?
N376 N377 N378 C379 -3(4) . . . . ?
C389 N391 N392 N393 179(3) . . . . ?
C395 N391 N392 N393 5(3) . . . . ?
N391 N392 N393 C394 -5(3) . . . . ?
C401 C396 N397 C398 0.0 . . . . ?
C394 C396 N397 C398 177(2) . . . . ?
C396 N397 C398 N402 -177(2) . . . . ?
C396 N397 C398 C399 0.0 . . . . ?
N402 C398 C399 C400 176(3) . . . . ?
N397 C398 C399 C400 0.0 . . . . ?
C398 C399 C400 C401 0.0 . . . . ?
C399 C400 C401 C396 0.0 . . . . ?
N397 C396 C401 C400 0.0 . . . . ?
C394 C396 C401 C400 -176(2) . . . . ?
C399 C398 N402 C403 -3(4) . . . . ?
N397 C398 N402 C403 174(3) . . . . ?
C404 N406 N407 N408 -179.9(12) . . . . ?
C410 N406 N407 N408 0.0 . . . . ?
N406 N407 N408 C409 0.0 . . . . ?
N407 N408 C409 C411 174(2) . . . . ?
N407 N408 C409 C410 0.0 . . . . ?
C411 C409 C410 N406 -173(3) . . . . ?
N408 C409 C410 N406 0.0 . . . . ?
C404 N406 C410 C409 179.9(13) . . . . ?
N407 N406 C410 C409 0.0 . . . . ?
C410 C409 C411 N412 -13(3) . . . . ?
N408 C409 C411 N412 175.2(13) . . . . ?
C410 C409 C411 C416 174.4(13) . . . . ?
N408 C409 C411 C416 2(2) . . . . ?
C409 C411 N412 C413 -173.1(19) . . . . ?
C416 C411 N412 C413 0.0 . . . . ?
C411 N412 C413 N417 -174.1(18) . . . . ?
C411 N412 C413 C414 0.0 . . . . ?
N417 C413 C414 C415 173(2) . . . . ?
N412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C409 C411 C416 C415 173(2) . . . . ?
N412 C411 C416 C415 0.0 . . . . ?
N412 C413 N417 C418 -167.9(18) . . . . ?
C414 C413 N417 C418 18(3) . . . . ?
N362 N363 C364 C365 6(3) . . . . ?
N362 N363 C364 C366 179(2) . . . . ?
N362 N361 C365 C364 3(3) . . . . ?
C419 N361 C365 C364 176(2) . . . . ?
N363 C364 C365 N361 -6(3) . . . . ?
C366 C364 C365 N361 -179(3) . . . . ?
N363 C364 C366 C371 11(4) . . . . ?
C365 C364 C366 C371 -178(3) . . . . ?
N363 C364 C366 N367 -167(2) . . . . ?
C365 C364 C366 N367 4(4) . . . . ?
C368 N367 C366 C371 -5(4) . . . . ?
C368 N367 C366 C364 173(2) . . . . ?
C366 N367 C368 C369 2(5) . . . . ?
C366 N367 C368 N372 179(2) . . . . ?
C373 N372 C368 C369 -16(5) . . . . ?
C373 N372 C368 N367 167(2) . . . . ?
N367 C368 C369 C370 -1(5) . . . . ?
N372 C368 C369 C370 -177(3) . . . . ?
C368 C369 C370 C371 3(5) . . . . ?
C364 C366 C371 C370 -171(3) . . . . ?
N367 C366 C371 C370 7(5) . . . . ?
C369 C370 C371 C366 -6(5) . . . . ?
C368 N372 C373 O373 5(4) . . . . ?
C368 N372 C373 C374 -171(2) . . . . ?
C380 N376 C374 C373 120(3) . . . . ?
N377 N376 C374 C373 -67(3) . . . . ?
C380 N376 C374 C375 -113(4) . . . . ?
N377 N376 C374 C375 59(3) . . . . ?
O373 C373 C374 N376 105(3) . . . . ?
N372 C373 C374 N376 -80(3) . . . . ?
O373 C373 C374 C375 -24(4) . . . . ?
N372 C373 C374 C375 152(2) . . . . ?
N377 N378 C379 C380 5(4) . . . . ?
N377 N378 C379 C381 175(3) . . . . ?
N377 N376 C380 C379 4(4) . . . . ?
C374 N376 C380 C379 176(3) . . . . ?
N378 C379 C380 N376 -5(4) . . . . ?
C381 C379 C380 N376 -174(3) . . . . ?
C383 N382 C381 C386 0(4) . . . . ?
C383 N382 C381 C379 -173(2) . . . . ?
C380 C379 C381 N382 1(5) . . . . ?
N378 C379 C381 N382 -166(3) . . . . ?
C380 C379 C381 C386 -172(3) . . . . ?
N378 C379 C381 C386 20(4) . . . . ?
C388 N387 C383 N382 -179(3) . . . . ?
C388 N387 C383 C384 5(5) . . . . ?
C381 N382 C383 N387 -176(2) . . . . ?
C381 N382 C383 C384 0(4) . . . . ?
N387 C383 C384 C385 177(3) . . . . ?
N382 C383 C384 C385 0(4) . . . . ?
C383 C384 C385 C386 -1(5) . . . . ?
C384 C385 C386 C381 1(4) . . . . ?
N382 C381 C386 C385 -1(4) . . . . ?
C379 C381 C386 C385 173(3) . . . . ?
C383 N387 C388 O388 16(5) . . . . ?
C383 N387 C388 C389 -165(3) . . . . ?
N392 N391 C389 C388 -85(3) . . . . ?
C395 N391 C389 C388 88(3) . . . . ?
N392 N391 C389 C390 35(4) . . . . ?
C395 N391 C389 C390 -152(2) . . . . ?
O388 C388 C389 N391 37(4) . . . . ?
N387 C388 C389 N391 -143(2) . . . . ?
O388 C388 C389 C390 -83(4) . . . . ?
N387 C388 C389 C390 97(3) . . . . ?
N397 C396 C394 C395 5(4) . . . . ?
C401 C396 C394 C395 -179(3) . . . . ?
N397 C396 C394 N393 -174(2) . . . . ?
C401 C396 C394 N393 2(3) . . . . ?
N392 N393 C394 C395 3(3) . . . . ?
N392 N393 C394 C396 -178(3) . . . . ?
C396 C394 C395 N391 -179(3) . . . . ?
N393 C394 C395 N391 0(3) . . . . ?
N392 N391 C395 C394 -3(3) . . . . ?
C389 N391 C395 C394 -176(3) . . . . ?
C398 N402 C403 O403 9(7) . . . . ?
C398 N402 C403 C404 -171(3) . . . . ?
C410 N406 C404 C403 125(3) . . . . ?
N407 N406 C404 C403 -55(3) . . . . ?
C410 N406 C404 C405 -112(3) . . . . ?
N407 N406 C404 C405 68(3) . . . . ?
O403 C403 C404 N406 84(5) . . . . ?
N402 C403 C404 N406 -96(4) . . . . ?
O403 C403 C404 C405 -35(6) . . . . ?
N402 C403 C404 C405 145(3) . . . . ?
C413 N417 C418 O418 18(4) . . . . ?
C413 N417 C418 C419 -163(2) . . . . ?
C365 N361 C419 C418 102(3) . . . . ?
N362 N361 C419 C418 -86(3) . . . . ?
C365 N361 C419 C420 -142(3) . . . . ?
N362 N361 C419 C420 30(3) . . . . ?
O418 C418 C419 N361 34(3) . . . . ?
N417 C418 C419 N361 -145(2) . . . . ?
O418 C418 C419 C420 -90(3) . . . . ?
N417 C418 C419 C420 90(2) . . . . ?
C425 N421 N422 N423 1(4) . . . . ?
C479 N421 N422 N423 179(2) . . . . ?
N421 N422 N423 C424 -7(4) . . . . ?
C431 C426 N427 C428 0.0 . . . . ?
C424 C426 N427 C428 -177(2) . . . . ?
C426 N427 C428 N432 -175.5(19) . . . . ?
C426 N427 C428 C429 0.0 . . . . ?
N432 C428 C429 C430 174(2) . . . . ?
N427 C428 C429 C430 0.0 . . . . ?
C428 C429 C430 C431 0.0 . . . . ?
C429 C430 C431 C426 0.0 . . . . ?
N427 C426 C431 C430 0.0 . . . . ?
C424 C426 C431 C430 177(3) . . . . ?
C429 C428 N432 C433 -5(3) . . . . ?
N427 C428 N432 C433 170(2) . . . . ?
C440 N436 N437 N438 -2(4) . . . . ?
C434 N436 N437 N438 173(3) . . . . ?
N436 N437 N438 C439 3(4) . . . . ?
C455 N451 N452 N453 2(2) . . . . ?
C449 N451 N452 N453 176(2) . . . . ?
N451 N452 N453 C454 -1(2) . . . . ?
C461 C456 N457 C458 0.0 . . . . ?
C454 C456 N457 C458 175.8(17) . . . . ?
C456 N457 C458 C459 0.0 . . . . ?
C456 N457 C458 N462 -177.7(16) . . . . ?
N457 C458 C459 C460 0.0 . . . . ?
N462 C458 C459 C460 177.4(18) . . . . ?
C458 C459 C460 C461 0.0 . . . . ?
C459 C460 C461 C456 0.0 . . . . ?
N457 C456 C461 C460 0.0 . . . . ?
C454 C456 C461 C460 -175(2) . . . . ?
N457 C458 N462 C463 170(2) . . . . ?
C459 C458 N462 C463 -8(3) . . . . ?
C464 N466 N467 N468 179.1(14) . . . . ?
C470 N466 N467 N468 0.0 . . . . ?
N466 N467 N468 C469 0.0 . . . . ?
N467 N468 C469 C471 -179(3) . . . . ?
N467 N468 C469 C470 0.0 . . . . ?
C464 N466 C470 C469 -178.8(17) . . . . ?
N467 N466 C470 C469 0.0 . . . . ?
C471 C469 C470 N466 179(3) . . . . ?
N468 C469 C470 N466 0.0 . . . . ?
N427 C426 C424 C425 4(5) . . . . ?
C431 C426 C424 C425 -173(3) . . . . ?
N427 C426 C424 N423 -161(3) . . . . ?
C431 C426 C424 N423 22(4) . . . . ?
N422 N423 C424 C426 179(3) . . . . ?
N422 N423 C424 C425 11(4) . . . . ?
N422 N421 C425 C424 6(4) . . . . ?
C479 N421 C425 C424 -172(3) . . . . ?
C426 C424 C425 N421 -176(3) . . . . ?
N423 C424 C425 N421 -10(4) . . . . ?
C428 N432 C433 O433 10(5) . . . . ?
C428 N432 C433 C434 -172(2) . . . . ?
O433 C433 C434 N436 71(4) . . . . ?
N432 C433 C434 N436 -108(3) . . . . ?
O433 C433 C434 C435 -47(4) . . . . ?
N432 C433 C434 C435 134(3) . . . . ?
N437 N436 C434 C433 -79(3) . . . . ?
C440 N436 C434 C433 96(3) . . . . ?
N437 N436 C434 C435 40(4) . . . . ?
C440 N436 C434 C435 -146(3) . . . . ?
N437 N438 C439 C440 -3(3) . . . . ?
N437 N438 C439 C441 176(3) . . . . ?
N437 N436 C440 C439 0(4) . . . . ?
C434 N436 C440 C439 -175(3) . . . . ?
N438 C439 C440 N436 2(4) . . . . ?
C441 C439 C440 N436 -176(3) . . . . ?
C443 N442 C441 C446 -13(5) . . . . ?
C443 N442 C441 C439 -177(3) . . . . ?
N438 C439 C441 N442 -162(3) . . . . ?
C440 C439 C441 N442 16(5) . . . . ?
N438 C439 C441 C446 32(5) . . . . ?
C440 C439 C441 C446 -151(4) . . . . ?
C441 N442 C443 C444 13(5) . . . . ?
C441 N442 C443 N447 -169(2) . . . . ?
C448 N447 C443 C444 10(5) . . . . ?
C448 N447 C443 N442 -168(3) . . . . ?
N442 C443 C444 C445 -5(5) . . . . ?
N447 C443 C444 C445 177(3) . . . . ?
C443 C444 C445 C446 -3(5) . . . . ?
N442 C441 C446 C445 6(5) . . . . ?
C439 C441 C446 C445 170(3) . . . . ?
C444 C445 C446 C441 3(5) . . . . ?
C443 N447 C448 O448 14(5) . . . . ?
C443 N447 C448 C449 -163(3) . . . . ?
N452 N451 C449 C450 25(3) . . . . ?
C455 N451 C449 C450 -163(2) . . . . ?
N452 N451 C449 C448 -90(3) . . . . ?
C455 N451 C449 C448 82(3) . . . . ?
O448 C448 C449 N451 35(4) . . . . ?
N447 C448 C449 N451 -149(3) . . . . ?
O448 C448 C449 C450 -84(3) . . . . ?
N447 C448 C449 C450 93(3) . . . . ?
N452 N453 C454 C455 -1(3) . . . . ?
N452 N453 C454 C456 179.2(19) . . . . ?
N457 C456 C454 C455 14(3) . . . . ?
C461 C456 C454 C455 -170(2) . . . . ?
N457 C456 C454 N453 -166.2(17) . . . . ?
C461 C456 C454 N453 9(3) . . . . ?
N453 C454 C455 N451 2(3) . . . . ?
C456 C454 C455 N451 -178(2) . . . . ?
N452 N451 C455 C454 -3(3) . . . . ?
C449 N451 C455 C454 -176(2) . . . . ?
C458 N462 C463 O463 -7(5) . . . . ?
C458 N462 C463 C464 -169(2) . . . . ?
C470 N466 C464 C465 -119(3) . . . . ?
N467 N466 C464 C465 62(3) . . . . ?
C470 N466 C464 C463 113(2) . . . . ?
N467 N466 C464 C463 -66(2) . . . . ?
O463 C463 C464 N466 107(3) . . . . ?
N462 C463 C464 N466 -91(3) . . . . ?
O463 C463 C464 C465 -20(5) . . . . ?
N462 C463 C464 C465 141(3) . . . . ?
N468 C469 C471 C476 28(5) . . . . ?
C470 C469 C471 C476 -150(3) . . . . ?
N468 C469 C471 N472 -155(2) . . . . ?
C470 C469 C471 N472 26(5) . . . . ?
C473 N472 C471 C469 -178(3) . . . . ?
C473 N472 C471 C476 -1(5) . . . . ?
C471 N472 C473 C474 3(5) . . . . ?
C471 N472 C473 N477 174(3) . . . . ?
C478 N477 C473 N472 174(3) . . . . ?
C478 N477 C473 C474 -16(6) . . . . ?
N472 C473 C474 C475 -7(6) . . . . ?
N477 C473 C474 C475 -176(3) . . . . ?
C473 C474 C475 C476 9(6) . . . . ?
C474 C475 C476 C471 -7(6) . . . . ?
C469 C471 C476 C475 180(4) . . . . ?
N472 C471 C476 C475 3(6) . . . . ?
C473 N477 C478 O478 19(5) . . . . ?
C473 N477 C478 C479 -164(3) . . . . ?
C425 N421 C479 C480 -153(3) . . . . ?
N422 N421 C479 C480 30(4) . . . . ?
C425 N421 C479 C478 92(3) . . . . ?
N422 N421 C479 C478 -85(3) . . . . ?
O478 C478 C479 N421 40(4) . . . . ?
N477 C478 C479 N421 -138(3) . . . . ?
O478 C478 C479 C480 -80(3) . . . . ?
N477 C478 C479 C480 102(3) . . . . ?
C490 N481 C482 C483 -179(3) . . . . ?
C486 N481 C482 C483 -60(4) . . . . ?
C494 N481 C482 C483 59(3) . . . . ?
N481 C482 C483 C484 158(3) . . . . ?
C482 C483 C484 C485 -171(3) . . . . ?
C490 N481 C486 C487 57(4) . . . . ?
C494 N481 C486 C487 178(3) . . . . ?
C482 N481 C486 C487 -61(4) . . . . ?
N481 C486 C487 C488 159(3) . . . . ?
C486 C487 C488 C489 -164(4) . . . . ?
C486 N481 C490 C491 65(4) . . . . ?
C494 N481 C490 C491 -53(3) . . . . ?
C482 N481 C490 C491 -174(3) . . . . ?
N481 C490 C491 C492 165(3) . . . . ?
C490 C491 C492 C493 -75(4) . . . . ?
C490 N481 C494 C495 -52(4) . . . . ?
C486 N481 C494 C495 -171(3) . . . . ?
C482 N481 C494 C495 67(4) . . . . ?
N481 C494 C495 C496 179(3) . . . . ?
C494 C495 C496 C497 175(4) . . . . ?
C511 N498 C499 C500 56(3) . . . . ?
C503 N498 C499 C500 177(2) . . . . ?
C507 N498 C499 C500 -61(3) . . . . ?
N498 C499 C500 C501 171(3) . . . . ?
C499 C500 C501 C502 65(4) . . . . ?
C511 N498 C503 C504 -165.2(18) . . . . ?
C507 N498 C503 C504 -45(2) . . . . ?
C499 N498 C503 C504 73(2) . . . . ?
N498 C503 C504 C505 -176.8(17) . . . . ?
C503 C504 C505 C506 -179.2(19) . . . . ?
C511 N498 C507 C508 67(3) . . . . ?
C503 N498 C507 C508 -54(3) . . . . ?
C499 N498 C507 C508 -172(2) . . . . ?
N498 C507 C508 C509 -173(2) . . . . ?
C507 C508 C509 C510 -175(3) . . . . ?
C503 N498 C511 C512 -63(2) . . . . ?
C507 N498 C511 C512 172.6(19) . . . . ?
C499 N498 C511 C512 55(3) . . . . ?
N498 C511 C512 C513 -173.9(19) . . . . ?
C511 C512 C513 C514 -170.9(19) . . . . ?
C524 N515 C516 C517 65(3) . . . . ?
C520 N515 C516 C517 -165(3) . . . . ?
C528 N515 C516 C517 -45(3) . . . . ?
N515 C516 C517 C518 -172(2) . . . . ?
C516 C517 C518 C519 -166(3) . . . . ?
C524 N515 C520 C521 -48(3) . . . . ?
C516 N515 C520 C521 -171(3) . . . . ?
C528 N515 C520 C521 65(3) . . . . ?
N515 C520 C521 C522 179(3) . . . . ?
C520 C521 C522 C523 -175(4) . . . . ?
C516 N515 C524 C525 54(3) . . . . ?
C520 N515 C524 C525 -69(3) . . . . ?
C528 N515 C524 C525 174(3) . . . . ?
N515 C524 C525 C526 164(3) . . . . ?
C524 C525 C526 C527 72(4) . . . . ?
C524 N515 C528 C529 -177(3) . . . . ?
C516 N515 C528 C529 -62(3) . . . . ?
C520 N515 C528 C529 57(3) . . . . ?
N515 C528 C529 C530 171(3) . . . . ?
C528 C529 C530 C531 65(4) . . . . ?
C537 N532 C533 C534 178(3) . . . . ?
C541 N532 C533 C534 -61(3) . . . . ?
C545 N532 C533 C534 58(3) . . . . ?
N532 C533 C534 C535 -167(3) . . . . ?
C533 C534 C535 C536 66(5) . . . . ?
C533 N532 C537 C538 72(3) . . . . ?
C541 N532 C537 C538 -50(3) . . . . ?
C545 N532 C537 C538 -166(3) . . . . ?
N532 C537 C538 C539 179(3) . . . . ?
C537 C538 C539 C540 -173(3) . . . . ?
C533 N532 C541 C542 -170(2) . . . . ?
C537 N532 C541 C542 -51(3) . . . . ?
C545 N532 C541 C542 67(3) . . . . ?
N532 C541 C542 C543 -174(2) . . . . ?
C541 C542 C543 C544 -180(2) . . . . ?
C533 N532 C545 C546 54(3) . . . . ?
C537 N532 C545 C546 -65(3) . . . . ?
C541 N532 C545 C546 176(2) . . . . ?
N532 C545 C546 C547 -179(2) . . . . ?
C545 C546 C547 C548 71(4) . . . . ?
C554 N549 C550 C551 165(2) . . . . ?
C562 N549 C550 C551 -76(3) . . . . ?
C558 N549 C550 C551 41(3) . . . . ?
N549 C550 C551 C552 165(2) . . . . ?
C550 C551 C552 C553 -78(3) . . . . ?
C550 N549 C554 C555 176(2) . . . . ?
C562 N549 C554 C555 61(3) . . . . ?
C558 N549 C554 C555 -60(3) . . . . ?
N549 C554 C555 C556 -171(2) . . . . ?
C554 C555 C556 C557 70(3) . . . . ?
C554 N549 C558 C559 -58(3) . . . . ?
C550 N549 C558 C559 65(3) . . . . ?
C562 N549 C558 C559 179(2) . . . . ?
N549 C558 C559 C560 -170(2) . . . . ?
C558 C559 C560 C561 71(3) . . . . ?
C554 N549 C562 C563 48(3) . . . . ?
C550 N549 C562 C563 -69(3) . . . . ?
C558 N549 C562 C563 171(2) . . . . ?
N549 C562 C563 C564 162(2) . . . . ?
C562 C563 C564 C565 -95(4) . . . . ?
C579 N566 C567 C568 -173(2) . . . . ?
C575 N566 C567 C568 -49(3) . . . . ?
C571 N566 C567 C568 66(3) . . . . ?
N566 C567 C568 C569 177(2) . . . . ?
C567 C568 C569 C570 176(3) . . . . ?
C579 N566 C571 C572 -57(3) . . . . ?
C575 N566 C571 C572 180(3) . . . . ?
C567 N566 C571 C572 60(3) . . . . ?
N566 C571 C572 C573 154(3) . . . . ?
C571 C572 C573 C574 65(4) . . . . ?
C579 N566 C575 C576 63(3) . . . . ?
C571 N566 C575 C576 -173(2) . . . . ?
C567 N566 C575 C576 -57(3) . . . . ?
N566 C575 C576 C577 173(2) . . . . ?
C575 C576 C577 C578 -75(3) . . . . ?
C575 N566 C579 C580 67(3) . . . . ?
C571 N566 C579 C580 -51(3) . . . . ?
C567 N566 C579 C580 -169(3) . . . . ?
N566 C579 C580 C581 168(3) . . . . ?
C579 C580 C581 C582 -7(8) . . . . ?
C596 N583 C584 C585 -170(2) . . . . ?
C588 N583 C584 C585 71(3) . . . . ?
C592 N583 C584 C585 -50(3) . . . . ?
N583 C584 C585 C586 180(2) . . . . ?
C584 C585 C586 C587 -171(2) . . . . ?
C584 N583 C588 C589 -180(2) . . . . ?
C596 N583 C588 C589 62(3) . . . . ?
C592 N583 C588 C589 -59(3) . . . . ?
N583 C588 C589 C590 -170(2) . . . . ?
C588 C589 C590 C591 -166(3) . . . . ?
C584 N583 C592 C593 -52(3) . . . . ?
C596 N583 C592 C593 68(3) . . . . ?
C588 N583 C592 C593 -169(2) . . . . ?
N583 C592 C593 C594 -173(2) . . . . ?
C592 C593 C594 C595 -177(2) . . . . ?
C584 N583 C596 C597 -71(4) . . . . ?
C588 N583 C596 C597 45(4) . . . . ?
C592 N583 C596 C597 167(3) . . . . ?
N583 C596 C597 C598 176(3) . . . . ?
C596 C597 C598 C599 105(4) . . . . ?
C609 N600 C601 C602 62(4) . . . . ?
C613 N600 C601 C602 -59(4) . . . . ?
C605 N600 C601 C602 -173(3) . . . . ?
N600 C601 C602 C603 162(3) . . . . ?
C601 C602 C603 C604 -177(3) . . . . ?
C609 N600 C605 C606 -52(4) . . . . ?
C613 N600 C605 C606 65(4) . . . . ?
C601 N600 C605 C606 -177(3) . . . . ?
N600 C605 C606 C607 176(3) . . . . ?
C605 C606 C607 C608 -170(4) . . . . ?
C613 N600 C609 C610 -175(3) . . . . ?
C601 N600 C609 C610 62(4) . . . . ?
C605 N600 C609 C610 -58(4) . . . . ?
N600 C609 C610 C611 168(3) . . . . ?
C609 C610 C611 C612 -72(4) . . . . ?
C609 N600 C613 C614 177(3) . . . . ?
C601 N600 C613 C614 -59(4) . . . . ?
C605 N600 C613 C614 55(3) . . . . ?
N600 C613 C614 C615 152(3) . . . . ?
C613 C614 C615 C616 176(4) . . . . ?
C630 N617 C618 C619 -54(3) . . . . ?
C626 N617 C618 C619 -178(3) . . . . ?
C622 N617 C618 C619 65(3) . . . . ?
N617 C618 C619 C620 -165(2) . . . . ?
C618 C619 C620 C621 66(3) . . . . ?
C630 N617 C622 C623 173(3) . . . . ?
C626 N617 C622 C623 -63(4) . . . . ?
C618 N617 C622 C623 53(4) . . . . ?
N617 C622 C623 C624 158(3) . . . . ?
C622 C623 C624 C625 -76(5) . . . . ?
C630 N617 C626 C627 49(3) . . . . ?
C618 N617 C626 C627 171(2) . . . . ?
C622 N617 C626 C627 -74(3) . . . . ?
N617 C626 C627 C628 164(2) . . . . ?
C626 C627 C628 C629 -70(3) . . . . ?
C626 N617 C630 C631 61(3) . . . . ?
C618 N617 C630 C631 -59(4) . . . . ?
C622 N617 C630 C631 -176(3) . . . . ?
N617 C630 C631 C632 -171(3) . . . . ?
C630 C631 C632 C633 71(4) . . . . ?
C643 N634 C635 C636 -61(4) . . . . ?
C647 N634 C635 C636 180(4) . . . . ?
C639 N634 C635 C636 60(4) . . . . ?
N634 C635 C636 C637 155(3) . . . . ?
C635 C636 C637 C638 -175(4) . . . . ?
C643 N634 C639 C640 -171(3) . . . . ?
C635 N634 C639 C640 65(4) . . . . ?
C647 N634 C639 C640 -49(4) . . . . ?
N634 C639 C640 C641 172(3) . . . . ?
C639 C640 C641 C642 -84(4) . . . . ?
C635 N634 C643 C644 -55(5) . . . . ?
C647 N634 C643 C644 61(4) . . . . ?
C639 N634 C643 C644 -174(3) . . . . ?
N634 C643 C644 C645 155(3) . . . . ?
C643 C644 C645 C646 -179(4) . . . . ?
C643 N634 C647 C648 67(5) . . . . ?
C635 N634 C647 C648 -171(4) . . . . ?
C639 N634 C647 C648 -55(5) . . . . ?
N634 C647 C648 C649 -173(5) . . . . ?
C647 C648 C649 C650 -28(8) . . . . ?
C660 N651 C652 C653 62(4) . . . . ?
C664 N651 C652 C653 -53(4) . . . . ?
C656 N651 C652 C653 -166(3) . . . . ?
N651 C652 C653 C654 -160(3) . . . . ?
C652 C653 C654 C655 52(5) . . . . ?
C660 N651 C656 C657 -165(3) . . . . ?
C664 N651 C656 C657 -47(3) . . . . ?
C652 N651 C656 C657 65(3) . . . . ?
N651 C656 C657 C658 -179(3) . . . . ?
C656 C657 C658 C659 -176(3) . . . . ?
C664 N651 C660 C661 62(4) . . . . ?
C652 N651 C660 C661 -54(5) . . . . ?
C656 N651 C660 C661 -179(3) . . . . ?
N651 C660 C661 C662 -58(6) . . . . ?
C660 C661 C662 C663 122(4) . . . . ?
C660 N651 C664 C665 67(3) . . . . ?
C652 N651 C664 C665 -171(2) . . . . ?
C656 N651 C664 C665 -61(3) . . . . ?
N651 C664 C665 C666 -167(2) . . . . ?
C664 C665 C666 C667 -176(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2O O5 0.84 1.82 2.60(2) 155.0 .
O3 H3O O11 0.84 1.75 2.585(19) 173.9 .
O7 H7O O14 0.84 1.82 2.57(2) 148.3 .
O8 H8O O1 0.84 1.71 2.514(16) 160.9 .
O9 H9O O2 0.84 1.76 2.57(2) 159.4 .
O11 H11O O15 0.84 1.77 2.603(19) 170.6 .
O14 H14O O12 0.84 1.74 2.57(2) 175.5 .
O16 H16O O8 0.84 1.89 2.614(17) 143.7 .
O18 H18O O33 0.84 1.80 2.604(17) 159.0 .
O20 H20O O23 0.84 1.71 2.53(2) 167.9 .
O22 H22O O18 0.84 1.77 2.571(18) 158.9 .
O22 H22O O20 0.84 2.49 3.086(19) 128.7 .
O23 H23O O26 0.84 1.82 2.619(19) 158.4 .
O27 H27O O24 0.84 1.72 2.510(17) 156.5 .
O30 H30O O31 0.84 2.54 3.14(2) 129.2 .
O30 H30O O32 0.84 1.76 2.57(2) 160.0 .
O31 H31O O27 0.84 2.05 2.584(18) 121.2 .
O32 H32O O21 0.84 1.78 2.59(2) 161.4 .
O37 H37O O49 0.84 1.82 2.61(2) 156.2 .
O38 H38O O39 0.84 1.81 2.58(2) 153.0 .
O38 H38O O40 0.84 2.49 3.14(3) 135.2 .
O39 H39O O44 0.84 1.97 2.63(2) 134.9 .
O40 H40O O37 0.84 1.84 2.60(2) 150.3 .
O45 H45O O48 0.84 2.44 3.18(2) 148.0 .
O45 H45O O50 0.84 2.05 2.57(2) 119.2 .
O47 H47O O42 0.84 1.82 2.65(2) 171.3 .
O48 H48O O47 0.84 1.81 2.56(2) 147.8 .
O50 H50O O36 0.84 1.81 2.61(2) 160.1 .
O53 H53O O56 0.84 1.84 2.595(19) 149.3 .
O55 H55O O68 0.84 2.09 2.59(2) 117.0 .
O57 H57O O54 0.84 1.83 2.64(2) 161.8 .
O59 H59O O61 0.84 2.41 3.15(2) 147.3 .
O61 H61O O57 0.84 1.76 2.59(2) 174.4 .
O62 H62O O66 0.84 1.77 2.59(2) 166.4 .
O65 H65O O53 0.84 1.81 2.61(2) 159.5 .
O65 H65O O55 0.84 2.56 3.16(2) 129.2 .
O68 H68O O64 0.84 1.76 2.58(2) 163.4 .
N12 H12 O4 0.88 1.95 2.83(2) 177.3 .
N27 H27 O10 0.88 1.90 2.75(3) 160.8 .
N42 H42 O17 0.88 1.98 2.85(2) 167.7 .
N57 H57 O6 0.88 1.90 2.75(2) 161.9 .
N72 H72 O6 0.88 2.07 2.91(2) 161.4 .
N87 H87 O17 0.88 1.81 2.69(2) 173.8 .
N102 H102 O10 0.88 1.98 2.85(2) 168.0 .
N117 H117 O4 0.88 1.84 2.71(2) 166.3 .
N132 H132 O25 0.88 1.88 2.73(2) 161.5 .
N147 H147 O29 0.88 1.97 2.84(2) 170.6 .
N162 H162 O34 0.88 1.87 2.74(2) 172.4 .
N177 H177 O19 0.88 2.00 2.85(2) 163.0 .
N192 H192 O19 0.88 1.85 2.70(3) 163.1 .
N207 H207 O34 0.88 1.97 2.84(2) 173.2 .
N222 H222 O29 0.88 2.02 2.78(2) 143.8 .
N237 H237 O25 0.88 1.88 2.76(2) 172.8 .
N252 H252 O51 0.88 1.95 2.83(3) 173.7 .
N267 H267 O46 0.88 1.86 2.73(2) 169.1 .
N282 H282 O41 0.88 2.01 2.88(2) 168.4 .
N297 H297 O35 0.88 1.82 2.69(2) 173.7 .
N312 H312 O35 0.88 1.94 2.81(2) 172.6 .
N327 H327 O41 0.88 1.72 2.595(16) 178.8 .
N342 H342 O46 0.88 1.91 2.78(3) 169.0 .
N357 H357 O51 0.88 1.90 2.72(2) 154.0 .
N372 H372 O52 0.88 1.88 2.67(3) 149.2 .
N387 H387 O60 0.88 1.98 2.85(3) 168.0 .
N402 H402 O63 0.88 1.83 2.66(3) 156.4 .
N417 H417 O67 0.88 1.99 2.85(3) 164.7 .
N432 H432 O67 0.88 1.74 2.61(2) 172.1 .
N447 H447 O63 0.88 1.96 2.83(3) 167.8 .
N462 H462 O60 0.88 1.88 2.74(3) 167.5 .
N477 H477 O52 0.88 2.05 2.89(2) 159.3 .

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.078



# start Validation Reply Form
_vrf_RINTA01_2_DHP               
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The quality of the data is weak due to the poor crystal quality. The
crystal is also weakly diffracting and a large proportion of weak reflections
were used in the refinement. The best obtained crystal was used. 
;
_vrf_PLAT020_2_DHP               
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.258 Report
RESPONSE: The quality of the data is weak due to the poor crystal quality. The
crystal was also weakly diffracting and a large proportion of weak reflections
were used in the refinement. The best obtained crystal was used.
;
_vrf_PLAT026_2_DHP               
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         25 %     
RESPONSE: The crystal was so weakly diffracting that a large portion of the
reflection intensities were below the I > 2\s(I) threshold.
;
_vrf_PLAT084_2_DHP               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report
RESPONSE:The quality of the data is weak due to the poor crystal quality and
weak diffraction power. This yield rather high value for the first weight
parameter and high R values. Furthermore, the structure shows high disorder.
No further twinning was observed.  
;
_vrf_PLAT340_2_DHP               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03795 Ang.  
RESPONSE: The poor quality of the data and disorder in the structure lead also
deviating s.u. values for bond distances.
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-rac-2_DHPP-2
_database_code_depnum_ccdc_archive 'CCDC 1555956'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'8(C40 H36 N20 O4), 13(C16 H36 N), 8(H2 O7 P2), 9(C6 H12 O2), C3 H6 O, H2 O'
_chemical_formula_sum            'C585 H888 N173 O108 P16'
_chemical_formula_weight         12568.15

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'
P P 0.2955 0.4335 '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                   22.1903(3)
_cell_length_b                   31.9713(4)
_cell_length_c                   61.8821(4)
_cell_angle_alpha                76.0283(8)
_cell_angle_beta                 79.8139(8)
_cell_angle_gamma                73.4101(11)
_cell_volume                     40554.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    48002
_cell_measurement_theta_min      3.6800
_cell_measurement_theta_max      70.8100

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_F_000             13426
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.878
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            238782
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         3.511
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             147346
_reflns_number_gt                91821
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    SHELXL-2016/6
_computing_publication_material  SHELXL-2016/6
_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)+(0.1629P)²+7.1351P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         147346
_refine_ls_number_parameters     8199
_refine_ls_number_restraints     1968
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2710
_refine_ls_wR_factor_gt          0.2302
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.65268(4) 0.54226(3) 0.58834(2) 0.04253(17) Uani 1 1 d . . . . .
P2 P 0.53821(4) 0.60296(3) 0.60781(2) 0.04373(18) Uani 1 1 d . . . . .
O1 O 0.66984(12) 0.57915(7) 0.56867(3) 0.0490(5) Uani 1 1 d D . . . .
H1 H 0.689(2) 0.5951(13) 0.5723(8) 0.074 Uiso 1 1 d D U . . .
O2 O 0.65368(11) 0.50262(7) 0.57927(4) 0.0464(5) Uani 1 1 d . . . . .
O3 O 0.69150(12) 0.53379(7) 0.60716(3) 0.0486(5) Uani 1 1 d . . . . .
O4 O 0.57899(12) 0.56094(7) 0.59707(4) 0.0485(5) Uani 1 1 d . . . . .
O5 O 0.47220(12) 0.59735(7) 0.61200(4) 0.0483(5) Uani 1 1 d . . . . .
O6 O 0.54869(13) 0.64494(7) 0.59257(4) 0.0522(6) Uani 1 1 d . . . . .
O7 O 0.56309(12) 0.59656(7) 0.63073(3) 0.0476(5) Uani 1 1 d D . . . .
H7 H 0.5863(19) 0.6128(13) 0.6325(8) 0.071 Uiso 1 1 d D U . . .
P3 P 0.64654(4) 0.68599(3) 0.61598(2) 0.04611(18) Uani 1 1 d . . . . .
P4 P 0.76066(4) 0.62320(3) 0.59814(2) 0.04497(18) Uani 1 1 d . . . . .
O8 O 0.61286(13) 0.69740(8) 0.59450(4) 0.0504(5) Uani 1 1 d D . . . .
H8 H 0.591(2) 0.6810(14) 0.5933(8) 0.076 Uiso 1 1 d D U . . .
O9 O 0.62153(12) 0.65195(7) 0.63356(3) 0.0485(5) Uani 1 1 d . . . . .
O10 O 0.64432(13) 0.72849(7) 0.62253(4) 0.0529(6) Uani 1 1 d . . . . .
O11 O 0.72064(12) 0.66597(7) 0.60860(4) 0.0506(5) Uani 1 1 d . . . . .
O12 O 0.75182(12) 0.58179(7) 0.61641(4) 0.0477(5) Uani 1 1 d D . . . .
H12O H 0.735(2) 0.5658(13) 0.6117(7) 0.072 Uiso 1 1 d D U . . .
O14 O 0.82781(12) 0.62566(8) 0.59580(4) 0.0508(5) Uani 1 1 d . . . . .
O15 O 0.73481(12) 0.62465(7) 0.57719(4) 0.0502(5) Uani 1 1 d . . . . .
P5 P 0.39485(4) 0.90366(2) 0.41340(2) 0.04147(17) Uani 1 1 d . . . . .
P6 P 0.28803(4) 0.91002(3) 0.38869(2) 0.04377(17) Uani 1 1 d . . . . .
O16 O 0.38996(11) 0.90941(7) 0.43701(3) 0.0455(5) Uani 1 1 d . . . . .
O17 O 0.42462(12) 0.93396(7) 0.39507(4) 0.0478(5) Uani 1 1 d . . . . .
O18 O 0.42806(11) 0.85372(7) 0.41266(3) 0.0452(5) Uani 1 1 d D . . . .
H18 H 0.4539(17) 0.8487(15) 0.4015(5) 0.068 Uiso 1 1 d D U . . .
O19 O 0.32267(11) 0.91043(7) 0.40945(4) 0.0472(5) Uani 1 1 d . . . . .
O20 O 0.21899(12) 0.92187(8) 0.39712(4) 0.0504(5) Uani 1 1 d . . . . .
O21 O 0.31434(12) 0.86645(7) 0.38157(4) 0.0483(5) Uani 1 1 d . . . . .
O22 O 0.30144(12) 0.94910(7) 0.36957(4) 0.0494(5) Uani 1 1 d D . . . .
H22 H 0.3287(17) 0.9420(16) 0.3594(6) 0.074 Uiso 1 1 d D U . . .
P7 P 0.42580(5) 0.88199(3) 0.33415(2) 0.0513(2) Uani 1 1 d . . . . .
P8 P 0.53328(5) 0.86985(3) 0.35976(2) 0.0509(2) Uani 1 1 d . . . . .
O23 O 0.39141(14) 0.92641(7) 0.33931(4) 0.0566(6) Uani 1 1 d . . . . .
O24 O 0.39815(14) 0.84428(7) 0.35002(4) 0.0534(6) Uani 1 1 d D . . . .
H24O H 0.3698(18) 0.8516(16) 0.3603(6) 0.080 Uiso 1 1 d D U . . .
O25 O 0.43027(14) 0.87640(8) 0.31049(4) 0.0602(7) Uani 1 1 d . . . . .
O26 O 0.49846(13) 0.87078(8) 0.33882(4) 0.0548(6) Uani 1 1 d . . . . .
O27 O 0.60228(13) 0.85841(9) 0.35120(4) 0.0605(6) Uani 1 1 d D . . . .
O29 O 0.51418(13) 0.91855(8) 0.36378(4) 0.0537(6) Uani 1 1 d D . . . .
H29O H 0.4831(16) 0.9193(17) 0.3737(6) 0.081 Uiso 1 1 d D U . . .
O30 O 0.51152(13) 0.83902(7) 0.37993(4) 0.0523(6) Uani 1 1 d . . . . .
P9 P 0.39527(4) 0.79612(3) 0.10605(2) 0.04096(16) Uani 1 1 d . . . . .
P10 P 0.28863(4) 0.77212(3) 0.13865(2) 0.04838(19) Uani 1 1 d . . . . .
O31 O 0.39016(11) 0.82639(7) 0.08345(3) 0.0451(5) Uani 1 1 d . . . . .
O32 O 0.42748(11) 0.80833(7) 0.12210(4) 0.0475(5) Uani 1 1 d . . . . .
O33 O 0.42717(11) 0.74787(7) 0.10277(4) 0.0467(5) Uani 1 1 d D . . . .
H33 H 0.447(2) 0.7317(13) 0.1141(5) 0.070 Uiso 1 1 d D U . . .
O34 O 0.32282(10) 0.79740(7) 0.11653(3) 0.0455(5) Uani 1 1 d . . . . .
O35 O 0.21973(12) 0.79105(9) 0.13620(4) 0.0577(6) Uani 1 1 d . . . . .
O36 O 0.31435(13) 0.72321(8) 0.14043(4) 0.0558(6) Uani 1 1 d . . . . .
O37 O 0.30408(13) 0.78765(8) 0.15843(4) 0.0544(6) Uani 1 1 d D . . . .
H37 H 0.322(2) 0.7658(12) 0.1681(7) 0.082 Uiso 1 1 d D U . . .
P11 P 0.40395(5) 0.68317(3) 0.18557(2) 0.0582(2) Uani 1 1 d . . . . .
P12 P 0.51130(5) 0.70643(3) 0.15298(2) 0.0524(2) Uani 1 1 d . . . . .
O38 O 0.40906(16) 0.65065(9) 0.20729(4) 0.0712(8) Uani 1 1 d . . . . .
O39 O 0.37899(15) 0.66470(9) 0.16884(4) 0.0629(7) Uani 1 1 d D . . . .
H39O H 0.353(2) 0.6852(14) 0.1599(8) 0.094 Uiso 1 1 d D U . . .
O40 O 0.36712(14) 0.73004(8) 0.18653(4) 0.0594(6) Uani 1 1 d . . . . .
O41 O 0.47620(13) 0.68274(8) 0.17611(4) 0.0590(6) Uani 1 1 d . . . . .
O42 O 0.58052(13) 0.68843(9) 0.15562(4) 0.0614(6) Uani 1 1 d . . . . .
O44 O 0.49161(13) 0.75706(8) 0.15284(4) 0.0546(6) Uani 1 1 d D . . . .
H44O H 0.468(2) 0.7743(14) 0.1428(7) 0.082 Uiso 1 1 d D U . . .
O45 O 0.48954(13) 0.69692(8) 0.13349(4) 0.0574(6) Uani 1 1 d . . . . .
P13 P 1.33221(4) 0.35487(3) 0.09650(2) 0.04249(17) Uani 1 1 d . . . . .
P14 P 1.44703(4) 0.28158(3) 0.10770(2) 0.04414(18) Uani 1 1 d . . . . .
O46 O 1.31421(12) 0.33382(8) 0.07941(4) 0.0483(5) Uani 1 1 d D . . . .
H46 H 1.295(2) 0.3136(12) 0.0830(8) 0.072 Uiso 1 1 d D U . . .
O47 O 1.29355(12) 0.34609(7) 0.11887(3) 0.0488(5) Uani 1 1 d . . . . .
O48 O 1.33053(11) 0.40266(7) 0.08654(3) 0.0458(5) Uani 1 1 d . . . . .
O49 O 1.40600(11) 0.33182(7) 0.09924(4) 0.0483(5) Uani 1 1 d . . . . .
O50 O 1.51266(11) 0.28650(8) 0.10616(4) 0.0509(5) Uani 1 1 d . . . . .
O51 O 1.42192(12) 0.26821(7) 0.13283(3) 0.0481(5) Uani 1 1 d D . . . .
H51 H 1.409(2) 0.2453(10) 0.1353(8) 0.072 Uiso 1 1 d D U . . .
O52 O 1.43753(12) 0.25138(8) 0.09432(3) 0.0502(5) Uani 1 1 d . . . . .
P15 P 1.34521(4) 0.18305(3) 0.12841(2) 0.04537(18) Uani 1 1 d . . . . .
P16 P 1.23029(5) 0.25742(3) 0.11927(2) 0.04930(19) Uani 1 1 d . . . . .
O53 O 1.37815(13) 0.19086(8) 0.10387(4) 0.0505(5) Uani 1 1 d D . . . .
H53 H 1.392(2) 0.2136(11) 0.1008(8) 0.076 Uiso 1 1 d D U . . .
O54 O 1.34715(12) 0.13458(7) 0.13602(4) 0.0507(5) Uani 1 1 d . . . . .
O55 O 1.37072(12) 0.20377(7) 0.14279(3) 0.0495(5) Uani 1 1 d . . . . .
O56 O 1.27106(12) 0.20700(7) 0.12702(4) 0.0514(5) Uani 1 1 d . . . . .
O57 O 1.25416(13) 0.27514(8) 0.09540(4) 0.0534(6) Uani 1 1 d . . . . .
O59 O 1.23971(13) 0.28425(8) 0.13546(4) 0.0524(6) Uani 1 1 d D . . . .
H59O H 1.257(2) 0.3040(13) 0.1286(7) 0.079 Uiso 1 1 d D U . . .
O60 O 1.16334(12) 0.25364(8) 0.12325(4) 0.0578(6) Uani 1 1 d . . . . .
O13 O 1.01423(15) 0.66867(12) 0.56546(6) 0.0843(9) Uani 1 1 d . . . . .
O28 O 0.50270(17) 0.86091(10) 0.58519(6) 0.0844(9) Uani 1 1 d . . . . .
O43 O 0.26614(17) 0.60041(12) 0.60008(8) 0.1022(12) Uani 1 1 d . . . . .
O58 O 0.74480(14) 0.50997(11) 0.50200(4) 0.0675(7) Uani 1 1 d . . . . .
N1 N 0.83227(16) 0.50046(14) 0.53274(6) 0.0689(9) Uani 1 1 d . U . . .
N2 N 0.88066(19) 0.48542(18) 0.51762(8) 0.0944(13) Uani 1 1 d . U . . .
N3 N 0.9204(2) 0.50989(19) 0.51463(8) 0.0996(13) Uani 1 1 d . U . . .
N7 N 0.91562(15) 0.59668(12) 0.54429(5) 0.0608(8) Uani 1 1 d . . . . .
N12 N 0.92779(16) 0.64508(11) 0.56399(5) 0.0571(7) Uani 1 1 d D . . . .
H12 H 0.8901(13) 0.6433(15) 0.5716(7) 0.069 Uiso 1 1 d D U . . .
N16 N 0.88473(18) 0.73098(11) 0.58253(6) 0.0677(9) Uani 1 1 d . . . . .
N17 N 0.9113(2) 0.76437(13) 0.57127(8) 0.0837(12) Uani 1 1 d . . . . .
N18 N 0.8650(2) 0.79902(12) 0.56469(7) 0.0791(11) Uani 1 1 d . . . . .
N22 N 0.69854(18) 0.80270(10) 0.57960(5) 0.0589(8) Uani 1 1 d . . . . .
N27 N 0.59538(18) 0.80885(10) 0.59242(5) 0.0589(8) Uani 1 1 d D . . . .
H27 H 0.611(2) 0.7815(9) 0.6001(7) 0.071 Uiso 1 1 d D U . . .
N31 N 0.44335(18) 0.79215(10) 0.60890(6) 0.0688(9) Uani 1 1 d . . . . .
N32 N 0.3903(2) 0.82564(12) 0.60754(9) 0.0883(12) Uani 1 1 d . . . . .
N33 N 0.3479(2) 0.81175(12) 0.60088(9) 0.0890(12) Uani 1 1 d D . . . .
N37 N 0.35797(17) 0.69917(11) 0.59709(6) 0.0641(8) Uani 1 1 d . . . . .
N42 N 0.35127(17) 0.62865(10) 0.59871(6) 0.0594(7) Uani 1 1 d D . . . .
H42 H 0.3922(11) 0.6196(15) 0.6017(8) 0.071 Uiso 1 1 d D U . . .
N46 N 0.39622(15) 0.54457(10) 0.58023(5) 0.0525(7) Uani 1 1 d . . . . .
N47 N 0.36006(17) 0.54148(12) 0.56548(6) 0.0647(8) Uani 1 1 d . . . . .
N48 N 0.39524(16) 0.54183(12) 0.54617(5) 0.0617(8) Uani 1 1 d . . . . .
N52 N 0.56288(13) 0.53433(8) 0.53742(4) 0.0437(6) Uani 1 1 d . . . . .
N57 N 0.67029(14) 0.51628(10) 0.53235(5) 0.0483(6) Uani 1 1 d D . . . .
H57 H 0.6667(19) 0.5154(13) 0.5474(3) 0.058 Uiso 1 1 d D U . . .
C4 C 0.8975(2) 0.54175(19) 0.52776(8) 0.0767(12) Uani 1 1 d . U . . .
C5 C 0.84157(19) 0.53518(16) 0.53911(6) 0.0639(10) Uani 1 1 d . U . . .
H5 H 0.814474 0.551833 0.549481 0.077 Uiso 1 1 calc R U . . .
C6 C 0.93404(19) 0.57301(18) 0.52798(7) 0.0713(12) Uani 1 1 d . . . . .
C8 C 0.94991(19) 0.62408(14) 0.54545(6) 0.0593(9) Uani 1 1 d . . . . .
C9 C 1.0018(2) 0.63094(18) 0.53003(7) 0.0741(12) Uani 1 1 d . . . . .
H9 H 1.023940 0.651768 0.530902 0.089 Uiso 1 1 calc R U . . .
C10 C 1.0196(2) 0.6063(2) 0.51345(8) 0.0880(15) Uani 1 1 d . . . . .
H10 H 1.055395 0.609597 0.502854 0.106 Uiso 1 1 calc R U . . .
C11 C 0.9866(2) 0.5771(2) 0.51202(8) 0.0882(16) Uani 1 1 d . . . . .
H11 H 0.998769 0.560109 0.500590 0.106 Uiso 1 1 calc R U . . .
C13 C 0.9610(2) 0.66552(13) 0.57241(7) 0.0630(10) Uani 1 1 d . . . . .
C14 C 0.9231(2) 0.68727(14) 0.59228(7) 0.0663(10) Uani 1 1 d . . . . .
H14 H 0.894477 0.668541 0.601202 0.080 Uiso 1 1 calc R U . . .
C15 C 0.9665(3) 0.69198(19) 0.60758(9) 0.0838(13) Uani 1 1 d . . . . .
H15A H 0.991809 0.662420 0.613969 0.126 Uiso 1 1 calc R U . . .
H15B H 0.994625 0.710307 0.598915 0.126 Uiso 1 1 calc R U . . .
H15C H 0.940858 0.706240 0.619710 0.126 Uiso 1 1 calc R U . . .
C19 C 0.8095(2) 0.78755(13) 0.57147(7) 0.0645(10) Uani 1 1 d . . . . .
C20 C 0.8212(2) 0.74437(13) 0.58287(6) 0.0605(9) Uani 1 1 d . . . . .
H20 H 0.791260 0.727499 0.589546 0.073 Uiso 1 1 calc R U . . .
C21 C 0.7476(2) 0.81832(13) 0.56769(6) 0.0619(10) Uani 1 1 d . . . . .
C23 C 0.6403(2) 0.82879(12) 0.57810(6) 0.0586(9) Uani 1 1 d . . . . .
C24 C 0.6264(2) 0.87166(13) 0.56465(7) 0.0670(11) Uani 1 1 d . . . . .
H24 H 0.584107 0.889404 0.563859 0.080 Uiso 1 1 calc R U . . .
C25 C 0.6778(3) 0.88681(14) 0.55252(7) 0.0729(12) Uani 1 1 d . . . . .
H25 H 0.670833 0.915639 0.543140 0.087 Uiso 1 1 calc R U . . .
C26 C 0.7391(3) 0.86032(13) 0.55396(7) 0.0701(12) Uani 1 1 d . . . . .
H26 H 0.774320 0.870675 0.545782 0.084 Uiso 1 1 calc R U . . .
C28 C 0.5322(2) 0.82618(13) 0.59586(7) 0.0650(10) Uani 1 1 d . . . . .
C29 C 0.4991(2) 0.79852(13) 0.61552(7) 0.0680(10) Uani 1 1 d . . . . .
H29 H 0.528883 0.768756 0.620087 0.082 Uiso 1 1 calc R U . . .
C30 C 0.4818(3) 0.82266(16) 0.63514(7) 0.0790(12) Uani 1 1 d . . . . .
H30A H 0.520339 0.826482 0.639228 0.119 Uiso 1 1 calc R U . . .
H30B H 0.452767 0.851941 0.630752 0.119 Uiso 1 1 calc R U . . .
H30C H 0.461331 0.805035 0.648008 0.119 Uiso 1 1 calc R U . . .
C34 C 0.3734(2) 0.76862(13) 0.59829(8) 0.0714(11) Uani 1 1 d . . . . .
C35 C 0.4344(2) 0.75617(13) 0.60334(7) 0.0669(10) Uani 1 1 d . . . . .
H35 H 0.464083 0.728197 0.603006 0.080 Uiso 1 1 calc R U . . .
C36 C 0.3360(2) 0.74357(14) 0.59205(8) 0.0752(12) Uani 1 1 d . . . . .
C38 C 0.3234(2) 0.67435(14) 0.59303(7) 0.0672(10) Uani 1 1 d . . . . .
C39 C 0.2665(3) 0.69257(18) 0.58361(10) 0.0905(15) Uani 1 1 d . . . . .
H39 H 0.242184 0.674167 0.581375 0.109 Uiso 1 1 calc R U . . .
C40 C 0.2471(3) 0.73812(19) 0.57773(12) 0.106(2) Uani 1 1 d . . . . .
H40 H 0.209326 0.751586 0.570814 0.127 Uiso 1 1 calc R U . . .
C41 C 0.2811(3) 0.76449(18) 0.58165(11) 0.0988(18) Uani 1 1 d . . . . .
H41 H 0.267853 0.796039 0.577433 0.119 Uiso 1 1 calc R U . . .
C43 C 0.3229(2) 0.59527(15) 0.60086(8) 0.0672(10) Uani 1 1 d . . . . .
C44 C 0.36818(19) 0.54926(13) 0.60312(6) 0.0572(8) Uani 1 1 d . . . . .
H44 H 0.402421 0.547916 0.612009 0.069 Uiso 1 1 calc R U . . .
C45 C 0.3359(2) 0.51220(15) 0.61450(7) 0.0684(10) Uani 1 1 d . . . . .
H45A H 0.317679 0.516158 0.629720 0.103 Uiso 1 1 calc R U . . .
H45B H 0.302257 0.513272 0.605897 0.103 Uiso 1 1 calc R U . . .
H45C H 0.367100 0.483291 0.615221 0.103 Uiso 1 1 calc R U . . .
C49 C 0.45357(17) 0.54484(11) 0.54846(6) 0.0488(7) Uani 1 1 d . . . . .
C50 C 0.45419(17) 0.54697(10) 0.57035(6) 0.0481(7) Uani 1 1 d . . . . .
H50 H 0.488124 0.549567 0.576959 0.058 Uiso 1 1 calc R U . . .
C51 C 0.50577(17) 0.54441(11) 0.53042(6) 0.0480(7) Uani 1 1 d . . . . .
C53 C 0.61391(18) 0.52997(11) 0.52253(5) 0.0479(7) Uani 1 1 d . . . . .
C54 C 0.6107(2) 0.53686(13) 0.49936(6) 0.0580(9) Uani 1 1 d . . . . .
H54 H 0.647805 0.534001 0.488881 0.070 Uiso 1 1 calc R U . . .
C55 C 0.5515(2) 0.54790(16) 0.49266(6) 0.0701(11) Uani 1 1 d . . . . .
H55 H 0.547407 0.553092 0.477147 0.084 Uiso 1 1 calc R U . . .
C56 C 0.4975(2) 0.55166(13) 0.50802(6) 0.0593(9) Uani 1 1 d . . . . .
H56 H 0.456541 0.558888 0.503366 0.071 Uiso 1 1 calc R U . . .
C58 C 0.72990(18) 0.50483(12) 0.52223(6) 0.0529(8) Uani 1 1 d . . . . .
C59 C 0.77964(18) 0.48048(14) 0.53854(6) 0.0592(9) Uani 1 1 d . . . . .
H59 H 0.760271 0.483115 0.554183 0.071 Uiso 1 1 calc R U . . .
C60 C 0.8006(2) 0.43132(16) 0.53694(7) 0.0748(12) Uani 1 1 d . . . . .
H60A H 0.763934 0.418540 0.540967 0.112 Uiso 1 1 calc R U . . .
H60B H 0.819031 0.428698 0.521565 0.112 Uiso 1 1 calc R U . . .
H60C H 0.832309 0.415213 0.547249 0.112 Uiso 1 1 calc R U . . .
O73 O 0.94074(19) 0.49272(11) 0.64302(5) 0.0881(10) Uani 1 1 d . . . . .
O88 O 0.65573(14) 0.36658(8) 0.56364(4) 0.0602(6) Uani 1 1 d . . . . .
O103 O 0.3976(2) 0.57821(12) 0.69103(5) 0.1021(13) Uani 1 1 d . . . . .
O118 O 0.6553(2) 0.83095(10) 0.66266(5) 0.0918(11) Uani 1 1 d . . . . .
N61 N 0.7715(2) 0.75964(12) 0.64333(6) 0.0716(10) Uani 1 1 d . . . . .
N62 N 0.8011(3) 0.76812(15) 0.65832(7) 0.0924(13) Uani 1 1 d . . . . .
N63 N 0.8423(3) 0.73117(16) 0.66549(8) 0.0993(15) Uani 1 1 d D . . . .
N67 N 0.87170(18) 0.62890(12) 0.64513(5) 0.0655(8) Uani 1 1 d . . . . .
N72 N 0.89447(17) 0.56664(11) 0.63081(6) 0.0611(8) Uani 1 1 d D . . . .
H72 H 0.8673(18) 0.5841(14) 0.6206(6) 0.073 Uiso 1 1 d D U . . .
N76 N 0.90211(16) 0.47337(11) 0.60652(6) 0.0649(8) Uani 1 1 d . . . . .
N77 N 0.95267(17) 0.43795(12) 0.60797(8) 0.0772(10) Uani 1 1 d . . . . .
N78 N 0.93419(18) 0.40417(11) 0.60532(8) 0.0769(10) Uani 1 1 d D . . . .
N82 N 0.77851(15) 0.40906(9) 0.59256(5) 0.0536(7) Uani 1 1 d . . . . .
N87 N 0.68460(15) 0.41123(9) 0.58164(5) 0.0504(6) Uani 1 1 d D . . . .
H87 H 0.6784(19) 0.4396(8) 0.5832(7) 0.060 Uiso 1 1 d D U . . .
N91 N 0.54251(14) 0.43107(8) 0.59118(4) 0.0458(6) Uani 1 1 d . . . . .
N92 N 0.51388(16) 0.39760(9) 0.59872(5) 0.0546(7) Uani 1 1 d . . . . .
N93 N 0.48424(17) 0.40183(10) 0.61873(5) 0.0576(7) Uani 1 1 d . . . . .
N97 N 0.46239(15) 0.49748(9) 0.64310(4) 0.0515(7) Uani 1 1 d . . . . .
N102 N 0.43502(16) 0.56069(10) 0.65682(5) 0.0566(7) Uani 1 1 d D . . . .
H102 H 0.446(2) 0.5743(14) 0.6427(4) 0.068 Uiso 1 1 d D U . . .
N106 N 0.4239(2) 0.66316(12) 0.67260(6) 0.0763(11) Uani 1 1 d . . . . .
N107 N 0.3845(2) 0.67451(13) 0.69077(6) 0.0845(12) Uani 1 1 d . . . . .
N108 N 0.4102(2) 0.69852(13) 0.69883(6) 0.0825(12) Uani 1 1 d . . . . .
N112 N 0.5501(2) 0.73759(10) 0.67361(5) 0.0681(9) Uani 1 1 d . . . . .
N117 N 0.6317(2) 0.76944(10) 0.65777(5) 0.0674(9) Uani 1 1 d D . . . .
H117 H 0.638(2) 0.7543(14) 0.6467(6) 0.081 Uiso 1 1 d D U . . .
C64 C 0.8384(3) 0.69868(16) 0.65521(7) 0.0760(12) Uani 1 1 d . . . . .
C65 C 0.7931(2) 0.71720(13) 0.64098(6) 0.0656(10) Uani 1 1 d . . . . .
H65 H 0.779798 0.703075 0.631477 0.079 Uiso 1 1 calc R U . . .
C66 C 0.8771(3) 0.65267(17) 0.65938(7) 0.0803(13) Uani 1 1 d . . . . .
C68 C 0.9031(2) 0.58623(15) 0.64771(7) 0.0691(11) Uani 1 1 d . . . . .
C69 C 0.9417(3) 0.56471(19) 0.66463(8) 0.0947(17) Uani 1 1 d . . . . .
H69 H 0.963082 0.534010 0.666246 0.114 Uiso 1 1 calc R U . . .
C70 C 0.9473(4) 0.5899(2) 0.67887(10) 0.126(3) Uani 1 1 d . . . . .
H70 H 0.973461 0.576510 0.690579 0.151 Uiso 1 1 calc R U . . .
C71 C 0.9150(4) 0.6350(2) 0.67641(10) 0.112(2) Uani 1 1 d . . . . .
H71 H 0.919050 0.652743 0.686117 0.134 Uiso 1 1 calc R U . . .
C73 C 0.9155(2) 0.52333(13) 0.62885(7) 0.0628(9) Uani 1 1 d . . . . .
C74 C 0.9086(2) 0.51770(13) 0.60596(7) 0.0627(10) Uani 1 1 d . . . . .
H74 H 0.870231 0.540351 0.600407 0.075 Uiso 1 1 calc R U . . .
C75 C 0.9665(3) 0.52589(17) 0.59019(7) 0.0787(13) Uani 1 1 d . . . . .
H75A H 0.970594 0.555753 0.589894 0.118 Uiso 1 1 calc R U . . .
H75B H 1.004349 0.503588 0.595392 0.118 Uiso 1 1 calc R U . . .
H75C H 0.962000 0.523642 0.575065 0.118 Uiso 1 1 calc DR U . . .
C79 C 0.87171(19) 0.41795(12) 0.60236(7) 0.0616(9) Uani 1 1 d . . . . .
C80 C 0.85077(18) 0.46224(12) 0.60315(6) 0.0543(8) Uani 1 1 d . . . . .
H80 H 0.809300 0.480973 0.601663 0.065 Uiso 1 1 calc R U . . .
C81 C 0.8377(2) 0.38891(12) 0.59725(7) 0.0620(9) Uani 1 1 d . . . . .
C83 C 0.74587(18) 0.38587(11) 0.58628(6) 0.0519(8) Uani 1 1 d . . . . .
C84 C 0.7709(2) 0.34167(12) 0.58402(8) 0.0681(11) Uani 1 1 d . . . . .
H84 H 0.747211 0.326129 0.578990 0.082 Uiso 1 1 calc R U . . .
C85 C 0.8317(2) 0.32152(13) 0.58943(10) 0.0838(14) Uani 1 1 d . . . . .
H85 H 0.849916 0.291131 0.588600 0.101 Uiso 1 1 calc R U . . .
C86 C 0.8662(2) 0.34470(14) 0.59597(10) 0.0807(14) Uani 1 1 d . . . . .
H86 H 0.908237 0.330993 0.599510 0.097 Uiso 1 1 calc R U . . .
C88 C 0.64454(17) 0.40043(10) 0.57108(5) 0.0472(7) Uani 1 1 d . . . . .
C89 C 0.58079(18) 0.43527(10) 0.56916(5) 0.0477(7) Uani 1 1 d . . . . .
H89 H 0.588941 0.465554 0.565048 0.057 Uiso 1 1 calc R U . . .
C90 C 0.5452(2) 0.43075(11) 0.55144(6) 0.0563(9) Uani 1 1 d . . . . .
H90A H 0.571290 0.433609 0.536878 0.084 Uiso 1 1 calc R U . . .
H90B H 0.535830 0.401503 0.555405 0.084 Uiso 1 1 calc R U . . .
H90C H 0.505568 0.454205 0.550556 0.084 Uiso 1 1 calc R U . . .
C94 C 0.49433(18) 0.43813(11) 0.62384(6) 0.0506(8) Uani 1 1 d . . . . .
C95 C 0.53184(18) 0.45710(10) 0.60616(5) 0.0476(7) Uani 1 1 d . . . . .
H95 H 0.546688 0.482762 0.604903 0.057 Uiso 1 1 calc R U . . .
C96 C 0.4671(2) 0.45439(12) 0.64456(6) 0.0558(9) Uani 1 1 d . . . . .
C98 C 0.4393(2) 0.51468(12) 0.66118(6) 0.0563(9) Uani 1 1 d . . . . .
C99 C 0.4204(3) 0.48994(15) 0.68189(6) 0.0735(12) Uani 1 1 d . . . . .
H99 H 0.405339 0.503049 0.694701 0.088 Uiso 1 1 calc R U . . .
C100 C 0.4245(3) 0.44571(16) 0.68290(7) 0.0878(16) Uani 1 1 d . . . . .
H100 H 0.411230 0.427814 0.696554 0.105 Uiso 1 1 calc R U . . .
C101 C 0.4477(3) 0.42736(14) 0.66421(7) 0.0758(13) Uani 1 1 d . . . . .
H101 H 0.450506 0.396935 0.664723 0.091 Uiso 1 1 calc R U . . .
C103 C 0.4138(2) 0.58907(15) 0.67090(7) 0.0710(11) Uani 1 1 d . . . . .
C104 C 0.4068(3) 0.63745(15) 0.65892(7) 0.0797(14) Uani 1 1 d . . . . .
H104 H 0.436060 0.638122 0.644633 0.096 Uiso 1 1 calc R U . . .
C105 C 0.3392(3) 0.65799(19) 0.65313(9) 0.1012(18) Uani 1 1 d . . . . .
H10A H 0.328835 0.640353 0.644034 0.152 Uiso 1 1 calc R U . . .
H10B H 0.309861 0.658210 0.666974 0.152 Uiso 1 1 calc R U . . .
H10C H 0.335400 0.688596 0.644663 0.152 Uiso 1 1 calc R U . . .
C109 C 0.4659(2) 0.70266(13) 0.68590(6) 0.0712(12) Uani 1 1 d . . . . .
C110 C 0.4741(3) 0.67995(13) 0.66906(7) 0.0726(12) Uani 1 1 d . . . . .
H110 H 0.508203 0.676809 0.657385 0.087 Uiso 1 1 calc R U . . .
C111 C 0.5035(3) 0.73004(14) 0.68992(7) 0.0761(13) Uani 1 1 d . . . . .
C113 C 0.5842(3) 0.76402(13) 0.67588(6) 0.0711(12) Uani 1 1 d . . . . .
C114 C 0.5745(3) 0.78390(17) 0.69438(8) 0.0931(17) Uani 1 1 d . . . . .
H114 H 0.599300 0.803026 0.695398 0.112 Uiso 1 1 calc R U . . .
C115 C 0.5280(4) 0.7746(2) 0.71090(8) 0.105(2) Uani 1 1 d . . . . .
H115 H 0.520932 0.786915 0.723939 0.126 Uiso 1 1 calc R U . . .
C116 C 0.4909(3) 0.74789(17) 0.70917(7) 0.0944(18) Uani 1 1 d . . . . .
H116 H 0.458126 0.741843 0.720643 0.113 Uiso 1 1 calc R U . . .
C118 C 0.6649(3) 0.80052(13) 0.65265(7) 0.0721(12) Uani 1 1 d . . . . .
C119 C 0.7185(3) 0.79370(13) 0.63354(6) 0.0695(12) Uani 1 1 d . . . . .
H119 H 0.704250 0.782216 0.622164 0.083 Uiso 1 1 calc R U . . .
C120 C 0.7383(3) 0.83647(14) 0.62202(8) 0.0837(15) Uani 1 1 d . . . . .
H12A H 0.702175 0.858807 0.615589 0.125 Uiso 1 1 calc R U . . .
H12B H 0.752656 0.847901 0.633010 0.125 Uiso 1 1 calc R U . . .
H12C H 0.772903 0.830129 0.610053 0.125 Uiso 1 1 calc R U . . .
O133 O 0.1010(2) 1.04988(11) 0.35042(5) 0.0965(12) Uani 1 1 d . . . . .
O148 O 0.44611(17) 0.89972(10) 0.23249(4) 0.0753(8) Uani 1 1 d . . . . .
O163 O 0.7046(2) 0.96797(15) 0.35812(6) 0.1042(13) Uani 1 1 d . . . . .
O178 O 0.37665(17) 0.96535(13) 0.50109(5) 0.0846(10) Uani 1 1 d . . . . .
N121 N 0.26737(15) 0.98246(10) 0.46866(5) 0.0544(7) Uani 1 1 d . . . . .
N122 N 0.24104(18) 1.02017(11) 0.47685(6) 0.0642(9) Uani 1 1 d . . . . .
N123 N 0.20694(18) 1.04871(11) 0.46188(6) 0.0650(9) Uani 1 1 d . . . . .
N127 N 0.17825(15) 1.02431(10) 0.41094(5) 0.0560(7) Uani 1 1 d . . . . .
N132 N 0.15179(18) 1.00899(11) 0.38051(5) 0.0630(8) Uani 1 1 d D . . . .
H132 H 0.172(2) 0.9807(8) 0.3861(7) 0.076 Uiso 1 1 d D U . . .
N136 N 0.1487(2) 0.97336(13) 0.33101(6) 0.0751(10) Uani 1 1 d . . . . .
N137 N 0.1037(2) 0.99169(16) 0.31695(7) 0.0916(13) Uani 1 1 d . . . . .
N138 N 0.1333(2) 0.99262(16) 0.29670(7) 0.0912(13) Uani 1 1 d . . . . .
N142 N 0.30130(18) 0.94634(10) 0.28042(5) 0.0598(8) Uani 1 1 d . . . . .
N147 N 0.40253(18) 0.91391(10) 0.26719(5) 0.0600(8) Uani 1 1 d D . . . .
H147 H 0.408(2) 0.9033(14) 0.2820(4) 0.072 Uiso 1 1 d D U . . .
N151 N 0.54805(18) 0.89844(11) 0.26351(5) 0.0622(8) Uani 1 1 d . . . . .
N152 N 0.5736(2) 0.92099(14) 0.24435(5) 0.0797(11) Uani 1 1 d . . . . .
N153 N 0.6074(2) 0.94345(14) 0.25003(6) 0.0812(11) Uani 1 1 d . . . . .
N157 N 0.63400(19) 0.93677(12) 0.30707(5) 0.0687(9) Uani 1 1 d . U . . .
N162 N 0.66061(18) 0.92854(14) 0.34188(6) 0.0692(9) Uani 1 1 d D . . . .
H162 H 0.645(2) 0.9046(12) 0.3447(8) 0.083 Uiso 1 1 d D U . . .
N166 N 0.66115(18) 0.92111(13) 0.39985(5) 0.0676(9) Uani 1 1 d . . . . .
N167 N 0.70346(18) 0.93082(15) 0.40980(6) 0.0760(10) Uani 1 1 d . . . . .
N168 N 0.67163(18) 0.95173(14) 0.42559(6) 0.0735(10) Uani 1 1 d . . . . .
N172 N 0.50553(15) 0.96410(10) 0.44555(5) 0.0520(7) Uani 1 1 d . . . . .
N177 N 0.40594(15) 0.96503(10) 0.46381(5) 0.0533(7) Uani 1 1 d D . . . .
H177 H 0.401(2) 0.9524(13) 0.4531(5) 0.064 Uiso 1 1 d D U . . .
C124 C 0.21159(19) 1.02962(12) 0.44402(6) 0.0576(9) Uani 1 1 d . . . . .
C125 C 0.25019(18) 0.98740(12) 0.44818(6) 0.0532(8) Uani 1 1 d . . . . .
H125 H 0.262215 0.966259 0.438733 0.064 Uiso 1 1 calc R U . . .
C126 C 0.17804(19) 1.05172(12) 0.42432(6) 0.0579(9) Uani 1 1 d . . . . .
C128 C 0.14927(19) 1.04143(12) 0.39250(6) 0.0577(9) Uani 1 1 d . . . . .
C129 C 0.1181(2) 1.08699(13) 0.38661(7) 0.0679(11) Uani 1 1 d . . . . .
H129 H 0.097517 1.098449 0.373397 0.082 Uiso 1 1 calc R U . . .
C130 C 0.1186(2) 1.11408(13) 0.40064(8) 0.0715(11) Uani 1 1 d . . . . .
H130 H 0.098063 1.144928 0.397095 0.086 Uiso 1 1 calc R U . . .
C131 C 0.1483(2) 1.09737(13) 0.41976(8) 0.0678(11) Uani 1 1 d . . . . .
H131 H 0.148571 1.116096 0.429534 0.081 Uiso 1 1 calc R U . . .
C133 C 0.1270(2) 1.01428(14) 0.36142(7) 0.0696(11) Uani 1 1 d . . . . .
C134 C 0.1304(2) 0.97015(14) 0.35525(7) 0.0716(12) Uani 1 1 d . . . . .
H134 H 0.162857 0.945920 0.363494 0.086 Uiso 1 1 calc R U . . .
C135 C 0.0664(3) 0.95962(17) 0.36204(9) 0.0870(14) Uani 1 1 d . . . . .
H13A H 0.054921 0.957599 0.378224 0.130 Uiso 1 1 calc R U . . .
H13B H 0.034368 0.983307 0.354014 0.130 Uiso 1 1 calc R U . . .
H13C H 0.068476 0.931145 0.358253 0.130 Uiso 1 1 calc R U . . .
C139 C 0.1971(3) 0.97511(14) 0.29777(7) 0.0727(12) Uani 1 1 d . . . . .
C140 C 0.2072(2) 0.96312(13) 0.31987(6) 0.0638(10) Uani 1 1 d . . . . .
H140 H 0.246348 0.950486 0.325954 0.077 Uiso 1 1 calc R U . . .
C141 C 0.2424(2) 0.97187(13) 0.27745(6) 0.0676(11) Uani 1 1 d . . . . .
C143 C 0.3426(2) 0.94136(12) 0.26228(6) 0.0603(10) Uani 1 1 d . . . . .
C144 C 0.3281(2) 0.96202(13) 0.24050(6) 0.0679(11) Uani 1 1 d . . . . .
H144 H 0.358806 0.957810 0.227873 0.081 Uiso 1 1 calc R U . . .
C145 C 0.2681(3) 0.98857(16) 0.23803(7) 0.0793(13) Uani 1 1 d . . . . .
H145 H 0.257017 1.003682 0.223497 0.095 Uiso 1 1 calc R U . . .
C146 C 0.2232(3) 0.99349(15) 0.25667(7) 0.0771(13) Uani 1 1 d . . . . .
H146 H 0.181139 1.011043 0.255159 0.093 Uiso 1 1 calc R U . . .
C148 C 0.4493(2) 0.89558(12) 0.25245(6) 0.0616(10) Uani 1 1 d . . . . .
C149 C 0.5103(2) 0.86805(13) 0.26284(6) 0.0622(10) Uani 1 1 d . . . . .
H149 H 0.498436 0.853070 0.278547 0.075 Uiso 1 1 calc R U . . .
C150 C 0.5487(3) 0.83269(15) 0.24985(6) 0.0760(13) Uani 1 1 d . . . . .
H15D H 0.522996 0.812553 0.249507 0.114 Uiso 1 1 calc R U . . .
H15E H 0.561351 0.846981 0.234485 0.114 Uiso 1 1 calc R U . . .
H15F H 0.586558 0.815663 0.257143 0.114 Uiso 1 1 calc R U . . .
C154 C 0.6031(2) 0.93527(15) 0.27285(7) 0.0714(11) Uani 1 1 d . . . . .
C155 C 0.5653(2) 0.90680(13) 0.28156(6) 0.0644(10) Uani 1 1 d . . . . .
H155 H 0.553681 0.895401 0.296920 0.077 Uiso 1 1 calc R U . . .
C156 C 0.6363(3) 0.95407(17) 0.28506(7) 0.0776(12) Uani 1 1 d . U . . .
C158 C 0.6645(3) 0.95128(18) 0.31926(7) 0.0785(12) Uani 1 1 d . U . . .
C159 C 0.6976(3) 0.9837(2) 0.31054(9) 0.1046(16) Uani 1 1 d . U . . .
H159 H 0.719289 0.992918 0.319737 0.126 Uiso 1 1 calc R U . . .
C160 C 0.6975(4) 1.0018(2) 0.28799(10) 0.1148(18) Uani 1 1 d . U . . .
H160 H 0.718376 1.024796 0.281434 0.138 Uiso 1 1 calc R U . . .
C161 C 0.6671(3) 0.9869(2) 0.27483(9) 0.1039(16) Uani 1 1 d . U . . .
H161 H 0.667474 0.998923 0.259206 0.125 Uiso 1 1 calc R U . . .
C163 C 0.6827(2) 0.93703(18) 0.35911(7) 0.0752(12) Uani 1 1 d . . . . .
C164 C 0.6812(2) 0.90029(17) 0.38021(7) 0.0736(12) Uani 1 1 d . . . . .
H164 H 0.650148 0.883578 0.379368 0.088 Uiso 1 1 calc R U . . .
C165 C 0.7465(3) 0.8682(2) 0.38187(9) 0.0929(16) Uani 1 1 d . . . . .
H16A H 0.759282 0.854595 0.368639 0.139 Uiso 1 1 calc R U . . .
H16B H 0.777116 0.884547 0.382630 0.139 Uiso 1 1 calc R U . . .
H16C H 0.745238 0.844916 0.395404 0.139 Uiso 1 1 calc R U . . .
C169 C 0.6089(2) 0.95504(14) 0.42590(6) 0.0618(9) Uani 1 1 d . . . . .
C170 C 0.6016(2) 0.93611(14) 0.40945(6) 0.0608(9) Uani 1 1 d . . . . .
H170 H 0.563275 0.933887 0.405544 0.073 Uiso 1 1 calc R U . . .
C171 C 0.56040(19) 0.97627(13) 0.44205(6) 0.0576(9) Uani 1 1 d . . . . .
C173 C 0.46053(18) 0.98058(12) 0.46087(6) 0.0528(8) Uani 1 1 d . . . . .
C174 C 0.4662(2) 1.01097(14) 0.47275(7) 0.0633(10) Uani 1 1 d . . . . .
H174 H 0.432621 1.022523 0.483277 0.076 Uiso 1 1 calc R U . . .
C175 C 0.5224(2) 1.02366(15) 0.46863(7) 0.0695(11) Uani 1 1 d . . . . .
H175 H 0.527920 1.044520 0.476274 0.083 Uiso 1 1 calc R U . . .
C176 C 0.5708(2) 1.00587(15) 0.45334(7) 0.0664(10) Uani 1 1 d . . . . .
H176 H 0.610056 1.013704 0.450630 0.080 Uiso 1 1 calc R U . . .
C178 C 0.3679(2) 0.95898(14) 0.48339(6) 0.0611(9) Uani 1 1 d . . . . .
C179 C 0.30972(19) 0.94417(13) 0.48147(6) 0.0565(9) Uani 1 1 d . . . . .
H179 H 0.323503 0.919707 0.472810 0.068 Uiso 1 1 calc R U . . .
C180 C 0.2771(2) 0.92712(14) 0.50408(7) 0.0658(10) Uani 1 1 d . . . . .
H18A H 0.306641 0.901597 0.512169 0.099 Uiso 1 1 calc R U . . .
H18B H 0.262991 0.950835 0.512724 0.099 Uiso 1 1 calc R U . . .
H18C H 0.240354 0.917849 0.502018 0.099 Uiso 1 1 calc R U . . .
O193 O 0.01611(15) 0.91182(13) 0.42859(7) 0.0915(10) Uani 1 1 d . . . . .
O208 O 0.48510(12) 0.76783(8) 0.48220(4) 0.0533(6) Uani 1 1 d . . . . .
O223 O 0.8134(2) 0.7806(2) 0.33167(8) 0.149(2) Uani 1 1 d . U . . .
O238 O 0.3459(3) 0.75187(11) 0.31219(6) 0.1076(14) Uani 1 1 d . . . . .
N181 N 0.2511(2) 0.82559(13) 0.32169(6) 0.0843(12) Uani 1 1 d . . . . .
N182 N 0.2096(3) 0.80663(17) 0.31648(8) 0.1067(17) Uani 1 1 d . . . . .
N183 N 0.1665(3) 0.80267(16) 0.33369(8) 0.0978(14) Uani 1 1 d . . . . .
N187 N 0.14377(16) 0.85182(11) 0.38220(6) 0.0620(8) Uani 1 1 d . . . . .
N192 N 0.11565(16) 0.88820(11) 0.41132(6) 0.0613(8) Uani 1 1 d D . . . .
H192 H 0.1547(13) 0.8942(15) 0.4070(7) 0.074 Uiso 1 1 d D U . . .
N196 N 0.12569(15) 0.91696(10) 0.45346(6) 0.0585(8) Uani 1 1 d . . . . .
N197 N 0.08836(17) 0.90410(12) 0.47251(6) 0.0715(10) Uani 1 1 d . . . . .
N198 N 0.12742(17) 0.87535(11) 0.48623(6) 0.0676(9) Uani 1 1 d . . . . .
N202 N 0.29908(14) 0.84440(9) 0.47480(5) 0.0489(6) Uani 1 1 d . . . . .
N207 N 0.40676(14) 0.82771(9) 0.46908(4) 0.0477(6) Uani 1 1 d D . . . .
H207 H 0.3992(19) 0.8543(8) 0.4601(6) 0.057 Uiso 1 1 d D U . . .
N211 N 0.57193(15) 0.80029(11) 0.44796(5) 0.0556(7) Uani 1 1 d . . . . .
N212 N 0.61414(16) 0.77451(12) 0.46220(5) 0.0674(9) Uani 1 1 d . . . . .
N213 N 0.66149(17) 0.75251(13) 0.44999(5) 0.0690(9) Uani 1 1 d . . . . .
N217 N 0.68859(17) 0.77438(12) 0.38994(6) 0.0682(9) Uani 1 1 d . . . . .
N222 N 0.7171(2) 0.79293(15) 0.35263(6) 0.0855(12) Uani 1 1 d D . . . .
H222 H 0.6752(12) 0.8081(13) 0.3532(10) 0.103 Uiso 1 1 d D U . . .
N226 N 0.6967(3) 0.80381(17) 0.30483(7) 0.1077(16) Uani 1 1 d . U . . .
N227 N 0.7322(4) 0.7716(2) 0.29330(10) 0.135(2) Uani 1 1 d . U . . .
N228 N 0.6964(4) 0.7487(2) 0.29067(9) 0.126(2) Uani 1 1 d . U . . .
N232 N 0.5258(3) 0.77471(13) 0.30344(6) 0.0876(13) Uani 1 1 d . U . . .
N237 N 0.4182(3) 0.79285(12) 0.30714(6) 0.0837(13) Uani 1 1 d D . . . .
H237 H 0.426(3) 0.8198(11) 0.3067(9) 0.100 Uiso 1 1 d D U . . .
C184 C 0.1799(3) 0.81975(15) 0.34995(8) 0.0768(13) Uani 1 1 d . . . . .
C185 C 0.2338(3) 0.83429(13) 0.34242(7) 0.0706(12) Uani 1 1 d . . . . .
H185 H 0.254383 0.847564 0.350147 0.085 Uiso 1 1 calc R U . . .
C186 C 0.1389(2) 0.82160(13) 0.37107(8) 0.0676(11) Uani 1 1 d . . . . .
C188 C 0.1060(2) 0.85597(13) 0.40130(8) 0.0640(10) Uani 1 1 d . . . . .
C189 C 0.0630(2) 0.83026(15) 0.41065(9) 0.0717(11) Uani 1 1 d . . . . .
H189 H 0.037296 0.833927 0.424408 0.086 Uiso 1 1 calc R U . . .
C190 C 0.0593(2) 0.79931(15) 0.39917(9) 0.0789(13) Uani 1 1 d . . . . .
H190 H 0.030671 0.781052 0.405024 0.095 Uiso 1 1 calc R U . . .
C191 C 0.0971(2) 0.79482(15) 0.37912(9) 0.0773(13) Uani 1 1 d . . . . .
H191 H 0.094520 0.773793 0.371005 0.093 Uiso 1 1 calc R U . . .
C193 C 0.0716(2) 0.91329(14) 0.42425(8) 0.0659(10) Uani 1 1 d . . . . .
C194 C 0.09731(19) 0.94441(13) 0.43354(7) 0.0628(10) Uani 1 1 d . . . . .
H194 H 0.131399 0.954180 0.422256 0.075 Uiso 1 1 calc R U . . .
C195 C 0.0467(2) 0.98558(14) 0.43838(8) 0.0729(11) Uani 1 1 d . . . . .
H19A H 0.029235 1.002791 0.424483 0.109 Uiso 1 1 calc R U . . .
H19B H 0.012812 0.976496 0.449361 0.109 Uiso 1 1 calc R U . . .
H19C H 0.065455 1.003990 0.444423 0.109 Uiso 1 1 calc R U . . .
C199 C 0.18853(18) 0.86951(11) 0.47603(6) 0.0547(8) Uani 1 1 d . . . . .
C200 C 0.18733(17) 0.89617(11) 0.45507(6) 0.0537(8) Uani 1 1 d . . . . .
H200 H 0.222315 0.899331 0.444041 0.064 Uiso 1 1 calc R U . . .
C201 C 0.24335(19) 0.83856(12) 0.48576(6) 0.0548(8) Uani 1 1 d . . . . .
C203 C 0.35227(18) 0.81668(11) 0.48189(5) 0.0489(7) Uani 1 1 d . . . . .
C204 C 0.3530(2) 0.78149(13) 0.50027(6) 0.0584(9) Uani 1 1 d . . . . .
H204 H 0.391598 0.761993 0.504999 0.070 Uiso 1 1 calc R U . . .
C205 C 0.2945(2) 0.77621(14) 0.51141(7) 0.0682(11) Uani 1 1 d . . . . .
H205 H 0.292987 0.752562 0.524028 0.082 Uiso 1 1 calc R U . . .
C206 C 0.2392(2) 0.80446(13) 0.50451(7) 0.0637(10) Uani 1 1 d . . . . .
H206 H 0.199362 0.801022 0.512199 0.076 Uiso 1 1 calc R U . . .
C208 C 0.46755(17) 0.80437(11) 0.47046(5) 0.0468(7) Uani 1 1 d . . . . .
C209 C 0.51415(18) 0.83043(12) 0.45628(6) 0.0520(8) Uani 1 1 d . . . . .
H209 H 0.493549 0.850711 0.443116 0.062 Uiso 1 1 calc R U . . .
C210 C 0.5287(2) 0.85860(13) 0.47016(7) 0.0609(9) Uani 1 1 d . . . . .
H21A H 0.489181 0.878426 0.475499 0.091 Uiso 1 1 calc R U . . .
H21B H 0.549448 0.839159 0.483032 0.091 Uiso 1 1 calc R U . . .
H21C H 0.556786 0.876444 0.460945 0.091 Uiso 1 1 calc R U . . .
C214 C 0.64991(19) 0.76460(13) 0.42828(6) 0.0599(9) Uani 1 1 d . . . . .
C215 C 0.59284(18) 0.79516(12) 0.42690(6) 0.0532(8) Uani 1 1 d . . . . .
H215 H 0.572407 0.809637 0.413833 0.064 Uiso 1 1 calc R U . . .
C216 C 0.6966(2) 0.74865(15) 0.41029(7) 0.0669(10) Uani 1 1 d . . . . .
C218 C 0.7312(2) 0.76384(17) 0.37277(7) 0.0785(13) Uani 1 1 d . . . . .
C219 C 0.7840(3) 0.7270(2) 0.37531(9) 0.106(2) Uani 1 1 d . . . . .
H219 H 0.814340 0.720449 0.362885 0.128 Uiso 1 1 calc R U . . .
C220 C 0.7903(3) 0.7011(2) 0.39611(10) 0.107(2) Uani 1 1 d . . . . .
H220 H 0.825307 0.675843 0.398274 0.129 Uiso 1 1 calc R U . . .
C221 C 0.7465(3) 0.71108(18) 0.41411(9) 0.0846(14) Uani 1 1 d . . . . .
H221 H 0.750287 0.692786 0.428644 0.102 Uiso 1 1 calc R U . . .
C223 C 0.7572(3) 0.7993(2) 0.33338(9) 0.106(2) Uani 1 1 d . . . . .
C224 C 0.7252(3) 0.8314(2) 0.31398(8) 0.107(2) Uani 1 1 d . . . . .
H224 H 0.690956 0.855453 0.319769 0.128 Uiso 1 1 calc R U . . .
C225 C 0.7701(4) 0.8519(3) 0.29678(11) 0.133(3) Uani 1 1 d . U . . .
H22A H 0.788003 0.869894 0.303437 0.200 Uiso 1 1 calc R U . . .
H22B H 0.804290 0.828386 0.291350 0.200 Uiso 1 1 calc R U . . .
H22C H 0.747567 0.870978 0.284215 0.200 Uiso 1 1 calc R U . . .
C229 C 0.6360(3) 0.76563(19) 0.29946(8) 0.0990(17) Uani 1 1 d . U . . .
C230 C 0.6367(3) 0.80016(16) 0.30860(7) 0.0919(16) Uani 1 1 d . U . . .
H230 H 0.601567 0.818168 0.316166 0.110 Uiso 1 1 calc R U . . .
C231 C 0.5840(3) 0.74731(16) 0.30001(7) 0.0932(15) Uani 1 1 d . U . . .
C233 C 0.4768(4) 0.75972(14) 0.30493(6) 0.0882(16) Uani 1 1 d . U . . .
C234 C 0.4793(4) 0.71573(16) 0.30351(7) 0.0976(16) Uani 1 1 d . U . . .
H234 H 0.442822 0.704841 0.305084 0.117 Uiso 1 1 calc R U . . .
C235 C 0.5425(3) 0.68949(17) 0.29946(8) 0.0942(15) Uani 1 1 d . U . . .
H235 H 0.547943 0.659722 0.297952 0.113 Uiso 1 1 calc R U . . .
C236 C 0.5943(4) 0.70378(19) 0.29765(8) 0.0999(16) Uani 1 1 d . U . . .
H236 H 0.635629 0.685303 0.294922 0.120 Uiso 1 1 calc R U . . .
C238 C 0.3599(4) 0.78785(14) 0.30928(7) 0.0869(17) Uani 1 1 d . . . . .
C239 C 0.3071(3) 0.83145(15) 0.30629(7) 0.0835(15) Uani 1 1 d . . . . .
H239 H 0.322180 0.855612 0.309631 0.100 Uiso 1 1 calc R U . . .
C240 C 0.2935(3) 0.84383(16) 0.28192(8) 0.0914(16) Uani 1 1 d . . . . .
H24A H 0.332114 0.847512 0.272038 0.137 Uiso 1 1 calc R U . . .
H24B H 0.279141 0.820121 0.278485 0.137 Uiso 1 1 calc R U . . .
H24C H 0.260390 0.871818 0.279583 0.137 Uiso 1 1 calc R U . . .
O253 O 0.01688(17) 0.80310(17) 0.12293(8) 0.1126(14) Uani 1 1 d . . . . .
O268 O 0.49224(14) 0.75455(11) 0.02233(5) 0.0721(8) Uani 1 1 d . . . . .
O283 O 0.7811(3) 0.5898(2) 0.15495(9) 0.1414(17) Uani 1 1 d . U . . .
O298 O 0.3128(4) 0.53102(18) 0.23894(15) 0.199(3) Uani 1 1 d . U . . .
N241 N 0.2279(3) 0.61943(17) 0.21678(8) 0.1097(14) Uani 1 1 d . U . . .
N242 N 0.1865(3) 0.5937(2) 0.22206(10) 0.1284(18) Uani 1 1 d . U . . .
N243 N 0.1492(3) 0.6071(2) 0.20616(11) 0.1288(18) Uani 1 1 d . U . . .
N247 N 0.1382(2) 0.70306(16) 0.16046(7) 0.0804(11) Uani 1 1 d . . . . .
N252 N 0.11617(18) 0.76571(15) 0.13231(6) 0.0740(10) Uani 1 1 d D . . . .
H252 H 0.1519(16) 0.7672(18) 0.1369(8) 0.089 Uiso 1 1 d D U . . .
N256 N 0.12956(16) 0.83062(14) 0.08757(6) 0.0709(9) Uani 1 1 d . . . . .
N257 N 0.09451(17) 0.83016(16) 0.07186(7) 0.0804(11) Uani 1 1 d . . . . .
N258 N 0.13359(17) 0.81769(15) 0.05497(6) 0.0758(10) Uani 1 1 d D . . . .
N262 N 0.30461(14) 0.79476(10) 0.05116(5) 0.0503(6) Uani 1 1 d . . . . .
N267 N 0.41105(14) 0.78458(10) 0.04684(5) 0.0488(6) Uani 1 1 d D . . . .
H267 H 0.4027(19) 0.7977(12) 0.0588(5) 0.059 Uiso 1 1 d D U . . .
N271 N 0.57199(14) 0.74961(11) 0.05447(5) 0.0550(7) Uani 1 1 d . . . . .
N272 N 0.61826(16) 0.73937(13) 0.03792(5) 0.0692(9) Uani 1 1 d . . . . .
N273 N 0.66038(17) 0.70361(13) 0.04684(6) 0.0722(9) Uani 1 1 d D . . . .
N277 N 0.66695(17) 0.65501(12) 0.10530(6) 0.0669(8) Uani 1 1 d . . . . .
N282 N 0.6863(2) 0.62662(15) 0.14163(7) 0.0875(12) Uani 1 1 d D U . . .
H282 H 0.6502(17) 0.6461(16) 0.1450(10) 0.105 Uiso 1 1 d D U . . .
N286 N 0.6574(3) 0.57511(19) 0.18783(8) 0.1090(15) Uani 1 1 d . U . . .
N287 N 0.6927(4) 0.5311(2) 0.19134(11) 0.139(2) Uani 1 1 d . U . . .
N288 N 0.6523(4) 0.5071(2) 0.19509(11) 0.136(2) Uani 1 1 d . U . . .
N292 N 0.4851(4) 0.54686(16) 0.20503(8) 0.1125(16) Uani 1 1 d . U . . .
N297 N 0.3788(4) 0.57014(16) 0.21607(10) 0.1193(17) Uani 1 1 d D U . . .
H297 H 0.388(4) 0.5972(14) 0.2102(12) 0.143 Uiso 1 1 d D U . . .
C244 C 0.1659(3) 0.6414(2) 0.19058(10) 0.1021(16) Uani 1 1 d . U . . .
C245 C 0.2149(3) 0.6497(2) 0.19745(9) 0.0975(15) Uani 1 1 d . U . . .
H245 H 0.236183 0.672199 0.190249 0.117 Uiso 1 1 calc R U . . .
C246 C 0.1303(3) 0.6634(2) 0.17160(10) 0.0915(16) Uani 1 1 d . . . . .
C248 C 0.1043(2) 0.72457(18) 0.14361(8) 0.0747(12) Uani 1 1 d . . . . .
C249 C 0.0609(3) 0.7075(2) 0.13659(10) 0.0961(17) Uani 1 1 d . . . . .
H249 H 0.037230 0.723521 0.124444 0.115 Uiso 1 1 calc R U . . .
C250 C 0.0546(3) 0.6655(3) 0.14860(13) 0.114(2) Uani 1 1 d . . . . .
H250 H 0.026175 0.652221 0.144576 0.137 Uiso 1 1 calc R U . . .
C251 C 0.0885(4) 0.6440(3) 0.16576(13) 0.113(2) Uani 1 1 d . . . . .
H251 H 0.083912 0.615620 0.173893 0.136 Uiso 1 1 calc R U . . .
C253 C 0.0737(2) 0.8012(2) 0.12242(8) 0.0814(14) Uani 1 1 d . . . . .
C254 C 0.1002(2) 0.84079(18) 0.10957(8) 0.0752(12) Uani 1 1 d . . . . .
H254 H 0.133872 0.842773 0.117807 0.090 Uiso 1 1 calc R U . . .
C255 C 0.0510(2) 0.8848(2) 0.10695(10) 0.0925(16) Uani 1 1 d . . . . .
H25A H 0.032109 0.890857 0.121782 0.139 Uiso 1 1 calc R U . . .
H25B H 0.071004 0.908539 0.098674 0.139 Uiso 1 1 calc R U . . .
H25C H 0.018001 0.883513 0.098670 0.139 Uiso 1 1 calc R U . . .
C259 C 0.19446(19) 0.81027(15) 0.05951(7) 0.0642(10) Uani 1 1 d . . . . .
C260 C 0.19155(18) 0.81864(15) 0.08033(7) 0.0620(9) Uani 1 1 d . . . . .
H260 H 0.226044 0.816460 0.088062 0.074 Uiso 1 1 calc R U . . .
C261 C 0.25024(19) 0.79522(14) 0.04450(7) 0.0600(9) Uani 1 1 d . . . . .
C263 C 0.35838(18) 0.78126(12) 0.03826(6) 0.0519(8) Uani 1 1 d . . . . .
C264 C 0.3608(2) 0.76728(16) 0.01859(7) 0.0668(10) Uani 1 1 d . . . . .
H264 H 0.399975 0.757540 0.009905 0.080 Uiso 1 1 calc R U . . .
C265 C 0.3045(2) 0.76799(19) 0.01207(8) 0.0809(13) Uani 1 1 d . . . . .
H265 H 0.304645 0.758307 -0.001294 0.097 Uiso 1 1 calc R U . . .
C266 C 0.2478(2) 0.78254(17) 0.02461(7) 0.0735(12) Uani 1 1 d . . . . .
H266 H 0.208607 0.783904 0.019953 0.088 Uiso 1 1 calc R U . . .
C268 C 0.47242(18) 0.77288(13) 0.03824(6) 0.0537(8) Uani 1 1 d . . . . .
C269 C 0.51747(17) 0.78722(13) 0.04963(6) 0.0545(8) Uani 1 1 d . . . . .
H269 H 0.494877 0.795770 0.064017 0.065 Uiso 1 1 calc R U . . .
C270 C 0.5373(2) 0.82680(14) 0.03448(7) 0.0649(10) Uani 1 1 d . . . . .
H27A H 0.499758 0.851519 0.031524 0.097 Uiso 1 1 calc R U . . .
H27B H 0.565850 0.835922 0.041779 0.097 Uiso 1 1 calc R U . . .
H27C H 0.559193 0.818679 0.020306 0.097 Uiso 1 1 calc R U . . .
C274 C 0.64014(19) 0.69131(14) 0.06913(6) 0.0603(9) Uani 1 1 d . . . . .
C275 C 0.58353(18) 0.72101(13) 0.07381(6) 0.0555(8) Uani 1 1 d . . . . .
H275 H 0.557983 0.721155 0.087848 0.067 Uiso 1 1 calc R U . . .
C276 C 0.6774(2) 0.65371(15) 0.08358(8) 0.0696(11) Uani 1 1 d . . . . .
C278 C 0.7013(2) 0.62260(17) 0.11935(8) 0.0795(13) Uani 1 1 d . . . . .
C279 C 0.7476(3) 0.5872(2) 0.11246(10) 0.104(2) Uani 1 1 d . . . . .
H279 H 0.772054 0.564663 0.122849 0.124 Uiso 1 1 calc R U . . .
C280 C 0.7565(3) 0.5859(2) 0.09005(11) 0.110(2) Uani 1 1 d . . . . .
H280 H 0.786838 0.561755 0.084808 0.132 Uiso 1 1 calc R U . . .
C281 C 0.7221(3) 0.61922(19) 0.07522(9) 0.0892(15) Uani 1 1 d . . . . .
H281 H 0.728484 0.618813 0.059675 0.107 Uiso 1 1 calc R U . . .
C283 C 0.7241(3) 0.6087(2) 0.15797(10) 0.1125(19) Uani 1 1 d . U . . .
C284 C 0.6895(3) 0.6104(2) 0.18179(10) 0.1079(17) Uani 1 1 d . U . . .
H284 H 0.656757 0.639486 0.181119 0.129 Uiso 1 1 calc R U . . .
C285 C 0.7352(4) 0.6080(3) 0.19814(12) 0.138(3) Uani 1 1 d . U . . .
H28A H 0.755023 0.632983 0.192901 0.206 Uiso 1 1 calc R U . . .
H28B H 0.711880 0.609701 0.213043 0.206 Uiso 1 1 calc R U . . .
H28C H 0.768003 0.579844 0.198957 0.206 Uiso 1 1 calc R U . . .
C289 C 0.5935(4) 0.5337(2) 0.19535(10) 0.1108(17) Uani 1 1 d . U . . .
C290 C 0.5971(4) 0.5762(2) 0.19010(9) 0.1043(18) Uani 1 1 d . U . . .
H290 H 0.562695 0.602051 0.188368 0.125 Uiso 1 1 calc R U . . .
C291 C 0.5385(4) 0.5176(2) 0.20046(11) 0.1177(19) Uani 1 1 d . U . . .
C293 C 0.4323(5) 0.5351(2) 0.21146(13) 0.1255(19) Uani 1 1 d . U . . .
C294 C 0.4287(6) 0.4905(3) 0.21471(17) 0.158(3) Uani 1 1 d . U . . .
H294 H 0.390677 0.481353 0.220045 0.189 Uiso 1 1 calc R U . . .
C295 C 0.4873(6) 0.4610(3) 0.20924(18) 0.169(3) Uani 1 1 d . U . . .
H295 H 0.487435 0.430924 0.210122 0.202 Uiso 1 1 calc R U . . .
C296 C 0.5421(6) 0.4717(3) 0.20299(16) 0.151(3) Uani 1 1 d . U . . .
H296 H 0.580837 0.450324 0.200393 0.181 Uiso 1 1 calc R U . . .
C298 C 0.3238(5) 0.5677(2) 0.22910(15) 0.132(2) Uani 1 1 d . U . . .
C299 C 0.2760(4) 0.6111(2) 0.23182(11) 0.1124(18) Uani 1 1 d . U . . .
H299 H 0.297981 0.635722 0.227165 0.135 Uiso 1 1 calc R U . . .
C300 C 0.2467(4) 0.6099(3) 0.25567(11) 0.131(3) Uani 1 1 d . U . . .
H30D H 0.279853 0.604345 0.265330 0.196 Uiso 1 1 calc R U . . .
H30E H 0.216384 0.638605 0.256859 0.196 Uiso 1 1 calc R U . . .
H30F H 0.224641 0.586094 0.260400 0.196 Uiso 1 1 calc R U . . .
O313 O 0.1082(2) 0.87249(14) 0.19467(7) 0.1123(14) Uani 1 1 d . . . . .
O328 O 0.4321(3) 0.5873(2) 0.28361(7) 0.183(3) Uani 1 1 d . U . . .
O343 O 0.68102(18) 0.80423(13) 0.15227(6) 0.0881(9) Uani 1 1 d . . . . .
O358 O 0.36645(16) 0.95594(11) 0.02569(5) 0.0807(9) Uani 1 1 d . . . . .
N301 N 0.26155(15) 0.92319(10) 0.06115(5) 0.0555(7) Uani 1 1 d . . . . .
N302 N 0.22718(18) 0.96568(11) 0.05436(6) 0.0673(9) Uani 1 1 d . . . . .
N303 N 0.18942(18) 0.97725(11) 0.07188(7) 0.0687(9) Uani 1 1 d . . . . .
N307 N 0.17349(15) 0.90489(12) 0.12667(6) 0.0621(8) Uani 1 1 d . . . . .
N312 N 0.15563(18) 0.86016(14) 0.16024(6) 0.0726(9) Uani 1 1 d D . . . .
H312 H 0.177(2) 0.8361(12) 0.1537(8) 0.087 Uiso 1 1 d D U . . .
N316 N 0.1627(2) 0.78149(17) 0.21203(7) 0.0955(14) Uani 1 1 d . . . . .
N317 N 0.1198(3) 0.7896(2) 0.23002(9) 0.126(2) Uani 1 1 d . . . . .
N318 N 0.1493(3) 0.7713(2) 0.24756(9) 0.1211(19) Uani 1 1 d . . . . .
N322 N 0.3050(2) 0.69549(14) 0.24968(6) 0.0800(11) Uani 1 1 d . U . . .
N327 N 0.3977(3) 0.64063(15) 0.25359(6) 0.0870(12) Uani 1 1 d D U . . .
H327 H 0.404(3) 0.646(2) 0.2382(3) 0.104 Uiso 1 1 d D U . . .
N331 N 0.5422(3) 0.60977(15) 0.24589(6) 0.0922(14) Uani 1 1 d . . . . .
N332 N 0.5787(3) 0.6037(2) 0.26216(7) 0.1081(17) Uani 1 1 d . . . . .
N333 N 0.6112(3) 0.6330(2) 0.25625(7) 0.1093(17) Uani 1 1 d . . . . .
N337 N 0.61946(18) 0.70608(14) 0.20234(6) 0.0731(10) Uani 1 1 d . . . . .
N342 N 0.63664(18) 0.74645(13) 0.16728(6) 0.0670(9) Uani 1 1 d D . . . .
H342 H 0.617(2) 0.7274(14) 0.1651(8) 0.080 Uiso 1 1 d D U . . .
N346 N 0.63638(17) 0.81020(13) 0.11137(6) 0.0689(9) Uani 1 1 d . . . . .
N347 N 0.68115(18) 0.83205(15) 0.10190(7) 0.0822(11) Uani 1 1 d . . . . .
N348 N 0.65410(17) 0.86816(13) 0.08827(7) 0.0772(10) Uani 1 1 d . . . . .
N352 N 0.49834(14) 0.89277(10) 0.07135(5) 0.0529(7) Uani 1 1 d . . . . .
N357 N 0.40641(14) 0.90710(10) 0.05635(5) 0.0523(7) Uani 1 1 d D . . . .
H357 H 0.3945(19) 0.8861(11) 0.0675(5) 0.063 Uiso 1 1 d D U . . .
C304 C 0.20064(19) 0.94262(13) 0.08999(7) 0.0624(9) Uani 1 1 d . . . . .
C305 C 0.24663(18) 0.90828(13) 0.08306(7) 0.0584(9) Uani 1 1 d . . . . .
H305 H 0.264208 0.879978 0.091851 0.070 Uiso 1 1 calc R U . . .
C306 C 0.16772(19) 0.94436(15) 0.11278(8) 0.0664(10) Uani 1 1 d . . . . .
C308 C 0.1469(2) 0.90379(15) 0.14762(8) 0.0697(11) Uani 1 1 d . . . . .
C309 C 0.1122(2) 0.94251(19) 0.15562(9) 0.0853(14) Uani 1 1 d . . . . .
H309 H 0.093545 0.940964 0.170746 0.102 Uiso 1 1 calc R U . . .
C310 C 0.1067(3) 0.98194(18) 0.14093(11) 0.0919(16) Uani 1 1 d . . . . .
H310 H 0.083198 1.008599 0.145777 0.110 Uiso 1 1 calc R U . . .
C311 C 0.1348(2) 0.98425(17) 0.11869(9) 0.0811(13) Uani 1 1 d . . . . .
H311 H 0.131390 1.011815 0.108271 0.097 Uiso 1 1 calc R U . . .
C313 C 0.1342(3) 0.84750(19) 0.18201(8) 0.0846(14) Uani 1 1 d . . . . .
C314 C 0.1430(3) 0.7971(2) 0.18944(8) 0.0914(16) Uani 1 1 d . . . . .
H314 H 0.176443 0.781839 0.178757 0.110 Uiso 1 1 calc R U . . .
C315 C 0.0809(3) 0.7858(2) 0.18904(10) 0.1023(18) Uani 1 1 d . . . . .
H31A H 0.068100 0.796365 0.173878 0.153 Uiso 1 1 calc R U . . .
H31B H 0.086633 0.753484 0.193392 0.153 Uiso 1 1 calc R U . . .
H31C H 0.047956 0.800424 0.199579 0.153 Uiso 1 1 calc R U . . .
C319 C 0.2115(3) 0.75063(19) 0.24091(8) 0.0887(15) Uani 1 1 d . . . . .
C320 C 0.2188(3) 0.75798(17) 0.21848(8) 0.0805(14) Uani 1 1 d . . . . .
H320 H 0.256541 0.748345 0.209051 0.097 Uiso 1 1 calc R U . . .
C321 C 0.2541(3) 0.72478(19) 0.25714(8) 0.0874(14) Uani 1 1 d . U . . .
C323 C 0.3453(3) 0.6680(2) 0.26428(8) 0.0870(14) Uani 1 1 d . U . . .
C324 C 0.3355(4) 0.6686(3) 0.28705(9) 0.1082(17) Uani 1 1 d . U . . .
H324 H 0.363021 0.648269 0.297216 0.130 Uiso 1 1 calc R U . . .
C325 C 0.2831(4) 0.7006(3) 0.29417(10) 0.1131(18) Uani 1 1 d . U . . .
H325 H 0.275824 0.703137 0.309458 0.136 Uiso 1 1 calc R U . . .
C326 C 0.2428(3) 0.7280(2) 0.27986(9) 0.0985(16) Uani 1 1 d . U . . .
H326 H 0.207124 0.749322 0.285043 0.118 Uiso 1 1 calc R U . . .
C328 C 0.4382(4) 0.6038(2) 0.26345(9) 0.1128(19) Uani 1 1 d . U . . .
C329 C 0.4945(4) 0.58448(19) 0.24817(9) 0.1030(18) Uani 1 1 d . U . . .
H329 H 0.480751 0.588886 0.233062 0.124 Uiso 1 1 calc R U . . .
C330 C 0.5231(5) 0.5340(2) 0.25642(11) 0.137(3) Uani 1 1 d . U . . .
H33A H 0.490708 0.517871 0.257816 0.206 Uiso 1 1 calc R U . . .
H33B H 0.558768 0.523194 0.245620 0.206 Uiso 1 1 calc R U . . .
H33C H 0.538010 0.529071 0.271051 0.206 Uiso 1 1 calc R U . . .
C334 C 0.5962(3) 0.6587(2) 0.23596(7) 0.0868(15) Uani 1 1 d . . . . .
C335 C 0.5529(3) 0.64357(16) 0.22956(7) 0.0800(13) Uani 1 1 d . . . . .
H335 H 0.533710 0.654751 0.216052 0.096 Uiso 1 1 calc R U . . .
C336 C 0.6239(3) 0.6949(2) 0.22444(8) 0.0855(14) Uani 1 1 d . . . . .
C338 C 0.6428(2) 0.73988(17) 0.19023(8) 0.0746(12) Uani 1 1 d . . . . .
C339 C 0.6697(3) 0.7648(2) 0.19952(10) 0.0969(16) Uani 1 1 d . . . . .
H339 H 0.684729 0.789212 0.190555 0.116 Uiso 1 1 calc R U . . .
C340 C 0.6736(4) 0.7527(3) 0.22211(12) 0.117(2) Uani 1 1 d . . . . .
H340 H 0.692419 0.768624 0.228959 0.140 Uiso 1 1 calc R U . . .
C341 C 0.6509(3) 0.7184(3) 0.23487(11) 0.113(2) Uani 1 1 d . . . . .
H341 H 0.653275 0.710359 0.250565 0.135 Uiso 1 1 calc R U . . .
C343 C 0.6573(2) 0.77587(15) 0.15033(8) 0.0666(10) Uani 1 1 d . . . . .
C344 C 0.6512(2) 0.76775(15) 0.12728(7) 0.0687(10) Uani 1 1 d . . . . .
H344 H 0.616111 0.752926 0.129027 0.082 Uiso 1 1 calc R U . . .
C345 C 0.7120(3) 0.73743(18) 0.11927(9) 0.0906(15) Uani 1 1 d . . . . .
H34A H 0.720711 0.709289 0.130243 0.136 Uiso 1 1 calc R U . . .
H34B H 0.708192 0.731517 0.104809 0.136 Uiso 1 1 calc R U . . .
H34C H 0.746704 0.751689 0.117511 0.136 Uiso 1 1 calc R U . . .
C349 C 0.5915(2) 0.86932(14) 0.08900(7) 0.0624(9) Uani 1 1 d . . . . .
C350 C 0.57979(18) 0.83246(13) 0.10376(6) 0.0572(9) Uani 1 1 d . . . . .
H350 H 0.540796 0.824215 0.107800 0.069 Uiso 1 1 calc R U . . .
C351 C 0.54879(18) 0.90436(13) 0.07493(6) 0.0572(9) Uani 1 1 d . . . . .
C353 C 0.45766(17) 0.92290(12) 0.05825(6) 0.0519(8) Uani 1 1 d . . . . .
C354 C 0.4650(2) 0.96541(13) 0.04799(7) 0.0607(9) Uani 1 1 d . . . . .
H354 H 0.436074 0.985498 0.038257 0.073 Uiso 1 1 calc R U . . .
C355 C 0.5156(2) 0.97703(14) 0.05248(8) 0.0681(10) Uani 1 1 d . . . . .
H355 H 0.521194 1.006090 0.046258 0.082 Uiso 1 1 calc R U . . .
C356 C 0.5589(2) 0.94678(14) 0.06604(7) 0.0671(10) Uani 1 1 d . . . . .
H356 H 0.594154 0.954567 0.069185 0.080 Uiso 1 1 calc R U . . .
C358 C 0.36454(19) 0.92430(13) 0.04110(6) 0.0580(9) Uani 1 1 d . . . . .
C359 C 0.31038(19) 0.90145(13) 0.04559(6) 0.0571(9) Uani 1 1 d . . . . .
H359 H 0.326681 0.869626 0.053012 0.069 Uiso 1 1 calc R U . . .
C360 C 0.2840(2) 0.90236(15) 0.02448(7) 0.0697(11) Uani 1 1 d . . . . .
H36A H 0.317809 0.887515 0.014274 0.105 Uiso 1 1 calc R U . . .
H36B H 0.250159 0.886814 0.028364 0.105 Uiso 1 1 calc R U . . .
H36C H 0.266964 0.933341 0.017124 0.105 Uiso 1 1 calc R U . . .
O373 O 0.97853(19) 0.22907(13) 0.10890(9) 0.1095(13) Uani 1 1 d D . . . .
O388 O 1.4771(2) 0.05684(13) 0.07935(6) 0.0988(12) Uani 1 1 d . . . . .
O403 O 1.71623(15) 0.30369(12) 0.07431(7) 0.0918(10) Uani 1 1 d . . . . .
O418 O 1.24345(15) 0.46919(15) 0.01690(5) 0.0957(12) Uani 1 1 d . . . . .
N361 N 1.16250(15) 0.42687(13) 0.05240(5) 0.0682(9) Uani 1 1 d . . . . .
N362 N 1.11810(18) 0.44881(14) 0.03816(6) 0.0756(10) Uani 1 1 d . . . . .
N363 N 1.08378(18) 0.42164(14) 0.03833(7) 0.0764(10) Uani 1 1 d D . . . .
N367 N 1.08439(17) 0.31588(12) 0.07553(6) 0.0699(9) Uani 1 1 d . . . . .
N372 N 1.0681(2) 0.25351(13) 0.10041(7) 0.0770(10) Uani 1 1 d D . . . .
H372 H 1.094(2) 0.2561(18) 0.1094(8) 0.092 Uiso 1 1 d D U . . .
N376 N 1.1006(2) 0.15541(11) 0.12307(6) 0.0713(9) Uani 1 1 d . . . . .
N377 N 1.0729(2) 0.12740(14) 0.11703(8) 0.0881(12) Uani 1 1 d . . . . .
N378 N 1.1191(2) 0.09962(13) 0.10676(8) 0.0878(12) Uani 1 1 d . . . . .
N382 N 1.2848(2) 0.09488(10) 0.10183(5) 0.0652(9) Uani 1 1 d . . . . .
N387 N 1.3894(2) 0.08457(11) 0.10216(6) 0.0671(9) Uani 1 1 d D . . . .
H387 H 1.377(2) 0.1009(14) 0.1129(6) 0.081 Uiso 1 1 d D U . . .
N391 N 1.5461(2) 0.09388(13) 0.10018(8) 0.0869(12) Uani 1 1 d . . . . .
N392 N 1.5984(2) 0.06463(16) 0.09283(11) 0.1175(19) Uani 1 1 d . . . . .
N393 N 1.6389(2) 0.08745(16) 0.08226(11) 0.1137(18) Uani 1 1 d . . . . .
N397 N 1.62673(16) 0.20312(12) 0.08052(6) 0.0652(8) Uani 1 1 d . . . . .
N402 N 1.63208(16) 0.27310(12) 0.08108(6) 0.0625(8) Uani 1 1 d D . . . .
H402 H 1.5921(11) 0.2778(16) 0.0870(7) 0.075 Uiso 1 1 d D U . . .
N406 N 1.58881(14) 0.37495(11) 0.06830(5) 0.0557(7) Uani 1 1 d . . . . .
N407 N 1.62495(16) 0.39605(13) 0.05177(6) 0.0683(9) Uani 1 1 d . . . . .
N408 N 1.59025(16) 0.41550(12) 0.03533(6) 0.0650(8) Uani 1 1 d . . . . .
N417 N 1.31798(14) 0.43427(10) 0.04085(5) 0.0495(6) Uani 1 1 d D . . . .
H417 H 1.3214(19) 0.4220(13) 0.0556(4) 0.059 Uiso 1 1 d D U . . .
N412 N 1.42445(13) 0.42058(9) 0.03788(4) 0.0453(6) Uani 1 1 d . . . . .
C364 C 1.1062(2) 0.38212(15) 0.05239(7) 0.0698(11) Uani 1 1 d . . . . .
C365 C 1.15612(18) 0.38533(15) 0.06136(6) 0.0648(10) Uani 1 1 d . . . . .
H365 H 1.181058 0.363080 0.071697 0.078 Uiso 1 1 calc R U . . .
C366 C 1.0748(2) 0.34597(15) 0.05636(8) 0.0715(11) Uani 1 1 d . . . . .
C368 C 1.0549(2) 0.28319(15) 0.08016(9) 0.0788(13) Uani 1 1 d . . . . .
C369 C 1.0157(3) 0.27882(18) 0.06583(11) 0.0958(17) Uani 1 1 d . . . . .
H369 H 0.995487 0.255115 0.069512 0.115 Uiso 1 1 calc R U . . .
C370 C 1.0077(3) 0.3098(2) 0.04646(11) 0.1025(19) Uani 1 1 d . . . . .
H370 H 0.981579 0.307583 0.036376 0.123 Uiso 1 1 calc R U . . .
C371 C 1.0368(3) 0.34404(19) 0.04124(9) 0.0875(14) Uani 1 1 d . . . . .
H371 H 1.031134 0.365718 0.027733 0.105 Uiso 1 1 calc R U . . .
C373 C 1.0313(2) 0.22762(16) 0.11289(10) 0.0828(14) Uani 1 1 d . . . . .
C374 C 1.0619(2) 0.19374(16) 0.13268(9) 0.0785(12) Uani 1 1 d . . . . .
H374 H 1.090455 0.206955 0.138242 0.094 Uiso 1 1 calc R U . . .
C375 C 1.0133(3) 0.1811(2) 0.15203(11) 0.1063(19) Uani 1 1 d . . . . .
H37A H 0.988817 0.207750 0.157795 0.159 Uiso 1 1 calc R U . . .
H37B H 0.984633 0.168426 0.146746 0.159 Uiso 1 1 calc R U . . .
H37C H 1.035048 0.159077 0.164018 0.159 Uiso 1 1 calc R U . . .
C379 C 1.1743(2) 0.10997(13) 0.10612(7) 0.0680(11) Uani 1 1 d . . . . .
C380 C 1.1628(2) 0.14568(13) 0.11651(7) 0.0631(10) Uani 1 1 d . . . . .
H380 H 1.192654 0.160166 0.118537 0.076 Uiso 1 1 calc R U . . .
C381 C 1.2351(3) 0.08602(14) 0.09648(7) 0.0705(11) Uani 1 1 d . . . . .
C383 C 1.3429(3) 0.07449(14) 0.09398(7) 0.0698(11) Uani 1 1 d . . . . .
C384 C 1.3549(3) 0.04325(17) 0.08022(8) 0.0847(14) Uani 1 1 d . . . . .
H384 H 1.396796 0.029393 0.074750 0.102 Uiso 1 1 calc R U . . .
C385 C 1.3037(3) 0.03364(19) 0.07503(9) 0.0913(15) Uani 1 1 d . . . . .
H385 H 1.310082 0.012018 0.066120 0.110 Uiso 1 1 calc R U . . .
C386 C 1.2424(3) 0.05504(17) 0.08258(8) 0.0855(14) Uani 1 1 d . . . . .
H386 H 1.206657 0.049133 0.078573 0.103 Uiso 1 1 calc R U . . .
C388 C 1.4520(3) 0.07309(14) 0.09591(7) 0.0751(13) Uani 1 1 d . . . . .
C389 C 1.4908(2) 0.07866(16) 0.11228(8) 0.0792(13) Uani 1 1 d . . . . .
H389 H 1.464185 0.101329 0.121033 0.095 Uiso 1 1 calc R U . . .
C390 C 1.5110(3) 0.03433(19) 0.12830(9) 0.0982(17) Uani 1 1 d . . . . .
H39A H 1.473425 0.024730 0.136220 0.147 Uiso 1 1 calc R U . . .
H39B H 1.537185 0.011949 0.119819 0.147 Uiso 1 1 calc R U . . .
H39C H 1.535566 0.037723 0.139184 0.147 Uiso 1 1 calc R U . . .
C394 C 1.6136(2) 0.13120(16) 0.08315(9) 0.0825(13) Uani 1 1 d . . . . .
C395 C 1.5538(2) 0.13557(15) 0.09461(8) 0.0715(11) Uani 1 1 d . . . . .
H395 H 1.524450 0.162068 0.097855 0.086 Uiso 1 1 calc R U . . .
C396 C 1.6498(2) 0.16424(16) 0.07385(8) 0.0765(12) Uani 1 1 d . . . . .
C398 C 1.6592(2) 0.23363(15) 0.07302(7) 0.0674(10) Uani 1 1 d . . . . .
C399 C 1.7159(2) 0.22759(19) 0.05838(9) 0.0866(14) Uani 1 1 d . . . . .
H399 H 1.737850 0.250335 0.053387 0.104 Uiso 1 1 calc R U . . .
C400 C 1.7381(3) 0.1875(2) 0.05162(11) 0.1007(18) Uani 1 1 d . . . . .
H400 H 1.775862 0.182184 0.041581 0.121 Uiso 1 1 calc R U . . .
C401 C 1.7055(3) 0.1550(2) 0.05945(11) 0.0975(17) Uani 1 1 d . . . . .
H401 H 1.720616 0.126931 0.055113 0.117 Uiso 1 1 calc R U . . .
C403 C 1.6602(2) 0.30500(14) 0.08092(7) 0.0670(10) Uani 1 1 d . . . . .
C404 C 1.6155(2) 0.34670(14) 0.08854(7) 0.0620(9) Uani 1 1 d . . . . .
H404 H 1.580587 0.337761 0.099691 0.074 Uiso 1 1 calc R U . . .
C405 C 1.6489(2) 0.37058(17) 0.09895(8) 0.0736(11) Uani 1 1 d . . . . .
H40A H 1.666125 0.350768 0.112405 0.110 Uiso 1 1 calc R U . . .
H40B H 1.683501 0.379143 0.088157 0.110 Uiso 1 1 calc R U . . .
H40C H 1.618809 0.397336 0.103035 0.110 Uiso 1 1 calc R U . . .
C409 C 1.53268(17) 0.40683(11) 0.04116(6) 0.0515(8) Uani 1 1 d . . . . .
C410 C 1.53129(17) 0.38079(12) 0.06248(6) 0.0513(8) Uani 1 1 d . . . . .
H410 H 1.497240 0.369578 0.071069 0.062 Uiso 1 1 calc R U . . .
C411 C 1.48082(17) 0.42463(11) 0.02707(6) 0.0488(7) Uani 1 1 d . . . . .
C413 C 1.37408(17) 0.43824(11) 0.02694(5) 0.0466(7) Uani 1 1 d . . . . .
C414 C 1.37749(19) 0.45956(12) 0.00430(6) 0.0547(8) Uani 1 1 d . . . . .
H414 H 1.340718 0.471055 -0.003289 0.066 Uiso 1 1 calc R U . . .
C415 C 1.4360(2) 0.46323(14) -0.00651(6) 0.0612(9) Uani 1 1 d . . . . .
H415 H 1.439847 0.478182 -0.021750 0.073 Uiso 1 1 calc R U . . .
C416 C 1.48894(19) 0.44541(13) 0.00458(6) 0.0564(9) Uani 1 1 d . . . . .
H416 H 1.529707 0.447204 -0.002833 0.068 Uiso 1 1 calc R U . . .
C418 C 1.2581(2) 0.45111(16) 0.03570(6) 0.0682(11) Uani 1 1 d . . . . .
C419 C 1.20745(19) 0.44856(17) 0.05616(7) 0.0703(12) Uani 1 1 d . . . . .
H419 H 1.228604 0.430508 0.069632 0.084 Uiso 1 1 calc R U . . .
C420 C 1.1743(2) 0.49501(19) 0.06038(8) 0.0825(14) Uani 1 1 d . . . . .
H42A H 1.205550 0.509141 0.062890 0.124 Uiso 1 1 calc R U . . .
H42B H 1.153015 0.512928 0.047329 0.124 Uiso 1 1 calc R U . . .
H42C H 1.142936 0.492900 0.073643 0.124 Uiso 1 1 calc R U . . .
O433 O 1.0172(2) 0.34401(14) 0.17200(8) 0.1198(14) Uani 1 1 d . U . . .
O448 O 1.32058(14) 0.55406(8) 0.07958(5) 0.0644(7) Uani 1 1 d . . . . .
O463 O 1.5801(2) 0.23538(12) 0.17993(6) 0.0947(11) Uani 1 1 d . . . . .
O478 O 1.33540(16) -0.00728(8) 0.17916(5) 0.0709(8) Uani 1 1 d . . . . .
N421 N 1.22374(18) 0.08260(10) 0.17312(5) 0.0625(8) Uani 1 1 d . . . . .
N422 N 1.1956(2) 0.06164(13) 0.19239(6) 0.0824(11) Uani 1 1 d . . . . .
N423 N 1.1571(2) 0.09273(14) 0.20234(7) 0.0888(12) Uani 1 1 d . . . . .
N427 N 1.11994(18) 0.21027(12) 0.17766(6) 0.0679(9) Uani 1 1 d . . . . .
N432 N 1.0879(2) 0.28268(12) 0.16120(7) 0.0762(10) Uani 1 1 d D U . . .
H432 H 1.110(2) 0.2732(17) 0.1487(6) 0.091 Uiso 1 1 d D U . . .
N436 N 1.07146(18) 0.39420(11) 0.13270(6) 0.0714(9) Uani 1 1 d . . . . .
N437 N 1.02144(19) 0.42733(12) 0.13787(8) 0.0837(11) Uani 1 1 d . . . . .
N438 N 1.04309(19) 0.46250(13) 0.13574(8) 0.0826(11) Uani 1 1 d . . . . .
N442 N 1.20118(16) 0.47369(10) 0.11317(5) 0.0589(7) Uani 1 1 d . . . . .
N447 N 1.29483(16) 0.48812(9) 0.09532(5) 0.0540(7) Uani 1 1 d D . . . .
H447 H 1.305(2) 0.4586(7) 0.0951(7) 0.065 Uiso 1 1 d D U . . .
N451 N 1.43807(15) 0.47061(10) 0.09171(5) 0.0539(7) Uani 1 1 d . . . . .
N452 N 1.46316(19) 0.49947(11) 0.09774(7) 0.0714(9) Uani 1 1 d . . . . .
N453 N 1.49333(19) 0.47749(12) 0.11518(7) 0.0750(10) Uani 1 1 d . . . . .
N457 N 1.51873(17) 0.35938(11) 0.13701(5) 0.0604(7) Uani 1 1 d . U . . .
N462 N 1.54699(18) 0.28449(11) 0.14804(6) 0.0649(8) Uani 1 1 d D . . . .
H462 H 1.532(2) 0.2832(16) 0.1356(5) 0.078 Uiso 1 1 d D U . . .
N466 N 1.5672(2) 0.16551(12) 0.16196(7) 0.0775(11) Uani 1 1 d . . . . .
N467 N 1.6122(2) 0.13872(15) 0.17477(9) 0.1007(16) Uani 1 1 d . . . . .
N468 N 1.5932(2) 0.10301(14) 0.18451(8) 0.0949(14) Uani 1 1 d . . . . .
N472 N 1.45172(17) 0.07788(10) 0.17532(5) 0.0587(8) Uani 1 1 d . . . . .
N477 N 1.36715(17) 0.05743(9) 0.16922(5) 0.0563(7) Uani 1 1 d D . . . .
H477 H 1.358(2) 0.0856(8) 0.1614(6) 0.068 Uiso 1 1 d D U . . .
C424 C 1.1595(2) 0.13328(15) 0.18936(7) 0.0712(11) Uani 1 1 d . . . . .
C425 C 1.2023(2) 0.12687(13) 0.17071(6) 0.0624(10) Uani 1 1 d . . . . .
H425 H 1.214013 0.149030 0.158738 0.075 Uiso 1 1 calc R U . . .
C426 C 1.1212(2) 0.17538(15) 0.19478(7) 0.0747(12) Uani 1 1 d . . . . .
C428 C 1.0847(2) 0.25022(15) 0.18084(8) 0.0761(12) Uani 1 1 d . . . . .
C429 C 1.0503(3) 0.2573(2) 0.20149(9) 0.0991(17) Uani 1 1 d . . . . .
H429 H 1.026294 0.286133 0.203510 0.119 Uiso 1 1 calc R U . . .
C430 C 1.0526(4) 0.2208(2) 0.21865(10) 0.118(2) Uani 1 1 d . . . . .
H430 H 1.029670 0.224447 0.232849 0.141 Uiso 1 1 calc R U . . .
C431 C 1.0871(3) 0.1795(2) 0.21580(9) 0.1009(18) Uani 1 1 d . . . . .
H431 H 1.087978 0.154253 0.227683 0.121 Uiso 1 1 calc R U . . .
C433 C 1.0538(3) 0.32580(17) 0.15782(10) 0.0921(15) Uani 1 1 d . U . . .
C434 C 1.0624(2) 0.35030(14) 0.13344(9) 0.0796(13) Uani 1 1 d . . . . .
H434 H 1.100825 0.332686 0.125466 0.096 Uiso 1 1 calc R U . . .
C435 C 1.0054(3) 0.35365(19) 0.12239(12) 0.0987(17) Uani 1 1 d . . . . .
H43A H 1.000908 0.323671 0.123219 0.148 Uiso 1 1 calc R U . . .
H43B H 0.967389 0.370762 0.130121 0.148 Uiso 1 1 calc R U . . .
H43C H 1.010923 0.368680 0.106649 0.148 Uiso 1 1 calc R U . . .
C439 C 1.1063(2) 0.45167(14) 0.12917(7) 0.0651(10) Uani 1 1 d . . . . .
C440 C 1.1248(2) 0.40805(14) 0.12694(7) 0.0666(10) Uani 1 1 d . . . . .
H440 H 1.166052 0.391425 0.122363 0.080 Uiso 1 1 calc R U . . .
C441 C 1.1439(2) 0.48449(14) 0.12465(7) 0.0671(10) Uani 1 1 d . . . . .
C443 C 1.23542(19) 0.50351(12) 0.10744(6) 0.0577(9) Uani 1 1 d . . . . .
C444 C 1.2149(2) 0.54562(15) 0.11306(9) 0.0804(13) Uani 1 1 d . . . . .
H444 H 1.239984 0.566542 0.108530 0.096 Uiso 1 1 calc R U . . .
C445 C 1.1566(3) 0.55519(19) 0.12546(11) 0.1022(19) Uani 1 1 d . . . . .
H445 H 1.141509 0.582988 0.130077 0.123 Uiso 1 1 calc R U . . .
C446 C 1.1197(3) 0.52520(18) 0.13130(10) 0.0964(17) Uani 1 1 d . . . . .
H446 H 1.079106 0.532097 0.139596 0.116 Uiso 1 1 calc R U . . .
C448 C 1.33289(19) 0.51331(11) 0.08296(6) 0.0522(8) Uani 1 1 d . . . . .
C449 C 1.39699(18) 0.48614(11) 0.07368(5) 0.0512(8) Uani 1 1 d . . . . .
H449 H 1.390347 0.459573 0.069518 0.061 Uiso 1 1 calc R U . . .
C450 C 1.4271(2) 0.51288(13) 0.05309(6) 0.0667(11) Uani 1 1 d . . . . .
H45D H 1.398873 0.522853 0.041321 0.100 Uiso 1 1 calc R U . . .
H45E H 1.434367 0.538874 0.056976 0.100 Uiso 1 1 calc R U . . .
H45F H 1.467628 0.494206 0.047666 0.100 Uiso 1 1 calc R U . . .
C454 C 1.4880(2) 0.43496(13) 0.12012(7) 0.0595(9) Uani 1 1 d . . . . .
C455 C 1.45243(19) 0.43039(12) 0.10511(6) 0.0549(8) Uani 1 1 d . . . . .
H455 H 1.440707 0.404429 0.104427 0.066 Uiso 1 1 calc R U . . .
C456 C 1.5165(2) 0.40091(14) 0.13835(7) 0.0668(10) Uani 1 1 d . U . . .
C458 C 1.5442(2) 0.32578(15) 0.15260(7) 0.0698(10) Uani 1 1 d . U . . .
C459 C 1.5686(3) 0.33169(19) 0.17055(9) 0.0956(15) Uani 1 1 d . U . . .
H459 H 1.585766 0.307221 0.181790 0.115 Uiso 1 1 calc R U . . .
C460 C 1.5664(4) 0.3749(2) 0.17118(10) 0.1072(17) Uani 1 1 d . U . . .
H460 H 1.583883 0.380191 0.182909 0.129 Uiso 1 1 calc R U . . .
C461 C 1.5399(3) 0.41034(18) 0.15538(9) 0.0909(14) Uani 1 1 d . U . . .
H461 H 1.537672 0.440091 0.156107 0.109 Uiso 1 1 calc R U . . .
C463 C 1.5673(2) 0.24326(15) 0.16053(8) 0.0722(11) Uani 1 1 d . . . . .
C464 C 1.5765(2) 0.20704(14) 0.14745(8) 0.0730(12) Uani 1 1 d . . . . .
H464 H 1.544904 0.217466 0.136345 0.088 Uiso 1 1 calc R U . . .
C465 C 1.6428(3) 0.19925(16) 0.13469(9) 0.0841(14) Uani 1 1 d . . . . .
H46A H 1.648598 0.227316 0.124983 0.126 Uiso 1 1 calc R U . . .
H46B H 1.674307 0.188317 0.145374 0.126 Uiso 1 1 calc R U . . .
H46C H 1.648159 0.177115 0.125501 0.126 Uiso 1 1 calc R U . . .
C469 C 1.5368(2) 0.10615(14) 0.17783(7) 0.0704(11) Uani 1 1 d . . . . .
C470 C 1.5193(2) 0.14668(13) 0.16347(7) 0.0650(10) Uani 1 1 d . . . . .
H470 H 1.481839 0.158595 0.156275 0.078 Uiso 1 1 calc R U . . .
C471 C 1.5050(2) 0.07011(13) 0.18467(6) 0.0632(10) Uani 1 1 d . . . . .
C473 C 1.4216(2) 0.04554(11) 0.17995(5) 0.0563(9) Uani 1 1 d . . . . .
C474 C 1.4435(2) 0.00418(13) 0.19380(6) 0.0645(10) Uani 1 1 d . . . . .
H474 H 1.421785 -0.018583 0.196443 0.077 Uiso 1 1 calc R U . . .
C475 C 1.4979(2) -0.00237(13) 0.20352(7) 0.0697(11) Uani 1 1 d . . . . .
H475 H 1.513802 -0.029871 0.213264 0.084 Uiso 1 1 calc R U . . .
C476 C 1.5290(2) 0.03064(14) 0.19914(7) 0.0713(11) Uani 1 1 d . . . . .
H476 H 1.566081 0.026582 0.205875 0.086 Uiso 1 1 calc R U . . .
C478 C 1.3275(2) 0.03196(11) 0.16979(6) 0.0579(9) Uani 1 1 d . . . . .
C479 C 1.2687(2) 0.05656(12) 0.15792(7) 0.0625(10) Uani 1 1 d . . . . .
H479 H 1.281220 0.077619 0.144179 0.075 Uiso 1 1 calc R U . . .
C480 C 1.2392(3) 0.02551(14) 0.15100(8) 0.0794(13) Uani 1 1 d . . . . .
H48A H 1.270160 0.008501 0.140858 0.119 Uiso 1 1 calc R U . . .
H48B H 1.226068 0.004937 0.164330 0.119 Uiso 1 1 calc R U . . .
H48C H 1.202174 0.042910 0.143308 0.119 Uiso 1 1 calc R U . . .
N481 N 0.61417(16) 0.70838(10) 0.52654(4) 0.0529(7) Uani 1 1 d . . . . .
C482 C 0.6725(2) 0.69972(14) 0.53833(6) 0.0605(9) Uani 1 1 d . . . . .
H48D H 0.658612 0.707723 0.553241 0.073 Uiso 1 1 calc R U . . .
H48E H 0.693216 0.667390 0.540811 0.073 Uiso 1 1 calc R U . . .
C483 C 0.7212(2) 0.72475(15) 0.52601(6) 0.0684(11) Uani 1 1 d . . . . .
H48F H 0.732632 0.719199 0.510566 0.082 Uiso 1 1 calc R U . . .
H48G H 0.702552 0.757129 0.524998 0.082 Uiso 1 1 calc R U . . .
C484 C 0.7800(2) 0.71076(17) 0.53761(8) 0.0765(12) Uani 1 1 d . . . . .
H48H H 0.798370 0.678349 0.538649 0.092 Uiso 1 1 calc R U . . .
H48I H 0.768309 0.716224 0.553074 0.092 Uiso 1 1 calc R U . . .
C485 C 0.8298(2) 0.73530(18) 0.52567(8) 0.0787(12) Uani 1 1 d . . . . .
H48J H 0.866848 0.724859 0.533948 0.118 Uiso 1 1 calc R U . . .
H48K H 0.842341 0.729478 0.510455 0.118 Uiso 1 1 calc R U . . .
H48L H 0.812264 0.767375 0.524888 0.118 Uiso 1 1 calc R U . . .
C486 C 0.5696(2) 0.68265(13) 0.54200(6) 0.0580(9) Uani 1 1 d . . . . .
H48M H 0.591186 0.650466 0.544327 0.070 Uiso 1 1 calc R U . . .
H48N H 0.561490 0.691371 0.556755 0.070 Uiso 1 1 calc R U . . .
C487 C 0.5068(2) 0.68966(14) 0.53364(6) 0.0627(10) Uani 1 1 d . . . . .
H48O H 0.514105 0.685582 0.517941 0.075 Uiso 1 1 calc R U . . .
H48P H 0.481297 0.720526 0.533900 0.075 Uiso 1 1 calc R U . . .
C488 C 0.4705(2) 0.65696(13) 0.54812(6) 0.0622(10) Uani 1 1 d . . . . .
H48Q H 0.496125 0.626176 0.547674 0.075 Uiso 1 1 calc R U . . .
H48R H 0.464244 0.660737 0.563843 0.075 Uiso 1 1 calc R U . . .
C489 C 0.4070(2) 0.66321(15) 0.54059(7) 0.0703(11) Uani 1 1 d . . . . .
H48S H 0.385640 0.641436 0.550423 0.105 Uiso 1 1 calc R U . . .
H48T H 0.381004 0.693419 0.541310 0.105 Uiso 1 1 calc R U . . .
H48U H 0.412893 0.658849 0.525136 0.105 Uiso 1 1 calc R U . . .
C490 C 0.58205(19) 0.75763(11) 0.52145(5) 0.0527(8) Uani 1 1 d . . . . .
H49A H 0.544282 0.761885 0.513923 0.063 Uiso 1 1 calc R U . . .
H49B H 0.611364 0.773064 0.510716 0.063 Uiso 1 1 calc R U . . .
C491 C 0.5613(2) 0.78001(14) 0.54169(6) 0.0670(10) Uani 1 1 d . . . . .
H49C H 0.599251 0.780374 0.547936 0.080 Uiso 1 1 calc R U . . .
H49D H 0.536574 0.762561 0.553444 0.080 Uiso 1 1 calc R U . . .
C492 C 0.5210(2) 0.82785(14) 0.53524(7) 0.0703(11) Uani 1 1 d . . . . .
H49E H 0.518295 0.843645 0.547451 0.084 Uiso 1 1 calc R U . . .
H49F H 0.542794 0.843291 0.521600 0.084 Uiso 1 1 calc R U . . .
C493 C 0.4548(2) 0.83137(17) 0.53089(9) 0.0802(12) Uani 1 1 d . . . . .
H49G H 0.432240 0.862850 0.526888 0.120 Uiso 1 1 calc R U . . .
H49H H 0.456822 0.816599 0.518525 0.120 Uiso 1 1 calc R U . . .
H49I H 0.432281 0.816954 0.544420 0.120 Uiso 1 1 calc R U . . .
C494 C 0.6323(2) 0.69335(12) 0.50427(6) 0.0573(9) Uani 1 1 d . . . . .
H49J H 0.665145 0.707935 0.495372 0.069 Uiso 1 1 calc R U . . .
H49K H 0.594710 0.704043 0.495979 0.069 Uiso 1 1 calc R U . . .
C495 C 0.6571(3) 0.64315(13) 0.50577(7) 0.0750(12) Uani 1 1 d . . . . .
H49L H 0.685174 0.630371 0.517791 0.090 Uiso 1 1 calc R U . . .
H49M H 0.621119 0.629159 0.509681 0.090 Uiso 1 1 calc R U . . .
C496 C 0.6936(3) 0.63273(15) 0.48363(8) 0.0841(14) Uani 1 1 d . . . . .
H49N H 0.698045 0.601011 0.483672 0.101 Uiso 1 1 calc R U . . .
H49O H 0.668584 0.650943 0.471312 0.101 Uiso 1 1 calc R U . . .
C497 C 0.7582(3) 0.6412(2) 0.47884(11) 0.1055(19) Uani 1 1 d . . . . .
H49P H 0.778440 0.633675 0.464375 0.158 Uiso 1 1 calc R U . . .
H49Q H 0.754428 0.672684 0.478316 0.158 Uiso 1 1 calc R U . . .
H49R H 0.783940 0.622665 0.490698 0.158 Uiso 1 1 calc R U . . .
N498 N 0.67470(19) 0.53024(11) 0.68288(5) 0.0648(8) Uani 1 1 d . U . . .
C499 C 0.7335(2) 0.49717(15) 0.69210(7) 0.0759(11) Uani 1 1 d D U . . .
H49S H 0.745652 0.509180 0.703555 0.091 Uiso 1 1 calc R U . . .
H49T H 0.722220 0.468997 0.699761 0.091 Uiso 1 1 calc R U . . .
C500 C 0.7904(3) 0.4866(2) 0.67518(11) 0.1119(19) Uani 1 1 d D U . . .
H50A H 0.807811 0.512997 0.669589 0.134 Uiso 1 1 calc R U . . .
H50B H 0.777523 0.479382 0.662268 0.134 Uiso 1 1 calc R U . . .
C501 C 0.8410(4) 0.4475(4) 0.68544(17) 0.157(3) Uani 1 1 d D U . . .
H50C H 0.821669 0.423265 0.694046 0.189 Uiso 1 1 calc R U . . .
H50D H 0.872655 0.436010 0.673444 0.189 Uiso 1 1 calc R U . . .
C502 C 0.8712(7) 0.4616(5) 0.6999(3) 0.244(7) Uani 1 1 d D U . . .
H50E H 0.903990 0.436317 0.706573 0.366 Uiso 1 1 calc R U . . .
H50F H 0.890659 0.485403 0.691302 0.366 Uiso 1 1 calc R U . . .
H50G H 0.839798 0.472690 0.711853 0.366 Uiso 1 1 calc R U . . .
C503 C 0.6241(3) 0.53482(15) 0.70250(7) 0.0778(12) Uani 1 1 d . U . . .
H50H H 0.640762 0.543265 0.714196 0.093 Uiso 1 1 calc R U . . .
H50I H 0.615258 0.505353 0.708866 0.093 Uiso 1 1 calc R U . . .
C504 C 0.5621(3) 0.5686(2) 0.69722(10) 0.0998(16) Uani 1 1 d . U . . .
H50J H 0.539482 0.556502 0.688736 0.120 Uiso 1 1 calc R U . . .
H50K H 0.571345 0.596145 0.687533 0.120 Uiso 1 1 calc R U . . .
C505 C 0.5184(4) 0.5805(2) 0.71857(13) 0.124(2) Uani 1 1 d . U . . .
H50L H 0.476040 0.598057 0.714362 0.149 Uiso 1 1 calc R U . . .
H50M H 0.513310 0.552707 0.729093 0.149 Uiso 1 1 calc R U . . .
C506 C 0.5440(5) 0.6068(3) 0.73019(13) 0.154(3) Uani 1 1 d . U . . .
H50N H 0.514885 0.613518 0.743509 0.231 Uiso 1 1 calc R U . . .
H50O H 0.585528 0.589380 0.734683 0.231 Uiso 1 1 calc R U . . .
H50P H 0.548256 0.634732 0.719951 0.231 Uiso 1 1 calc R U . . .
C507 C 0.6893(3) 0.57497(14) 0.67190(6) 0.0708(12) Uani 1 1 d . . . . .
H50Q H 0.723923 0.570260 0.659549 0.085 Uiso 1 1 calc R U . . .
H50R H 0.651384 0.595132 0.665165 0.085 Uiso 1 1 calc R U . . .
C508 C 0.7079(3) 0.59778(16) 0.68723(8) 0.0883(16) Uani 1 1 d . . . . .
H50S H 0.752038 0.582744 0.690369 0.106 Uiso 1 1 calc R U . . .
H50T H 0.680211 0.595077 0.701638 0.106 Uiso 1 1 calc R U . . .
C509 C 0.7030(3) 0.64691(15) 0.67713(7) 0.0780(13) Uani 1 1 d . . . . .
H50U H 0.733376 0.649520 0.663394 0.094 Uiso 1 1 calc R U . . .
H50V H 0.659833 0.661350 0.672773 0.094 Uiso 1 1 calc R U . . .
C510 C 0.7163(3) 0.67096(17) 0.69320(9) 0.0941(17) Uani 1 1 d . . . . .
H51A H 0.712586 0.702331 0.686029 0.141 Uiso 1 1 calc R U . . .
H51B H 0.685751 0.669007 0.706704 0.141 Uiso 1 1 calc R U . . .
H51C H 0.759285 0.657180 0.697325 0.141 Uiso 1 1 calc R U . . .
C511 C 0.6531(2) 0.51447(13) 0.66495(6) 0.0664(10) Uani 1 1 d . . . . .
H51D H 0.617413 0.538209 0.658610 0.080 Uiso 1 1 calc R U . . .
H51E H 0.688247 0.510477 0.652693 0.080 Uiso 1 1 calc R U . . .
C512 C 0.6323(3) 0.47142(16) 0.67274(8) 0.0809(13) Uani 1 1 d . . . . .
H51F H 0.664336 0.448740 0.681559 0.097 Uiso 1 1 calc R U . . .
H51G H 0.591731 0.476686 0.682598 0.097 Uiso 1 1 calc R U . . .
C513 C 0.6242(3) 0.45413(15) 0.65295(8) 0.0804(13) Uani 1 1 d . . . . .
H51H H 0.598847 0.431903 0.658351 0.096 Uiso 1 1 calc R U . . .
H51I H 0.600253 0.479152 0.642346 0.096 Uiso 1 1 calc R U . . .
C514 C 0.6837(4) 0.43378(18) 0.64113(9) 0.106(2) Uani 1 1 d . . . . .
H51J H 0.675415 0.423307 0.628586 0.158 Uiso 1 1 calc R U . . .
H51K H 0.708713 0.455772 0.635405 0.158 Uiso 1 1 calc R U . . .
H51L H 0.707306 0.408489 0.651422 0.158 Uiso 1 1 calc R U . . .
N515 N 0.4379(3) 1.04475(12) 0.33370(6) 0.0980(13) Uani 1 1 d D U . . .
C516 C 0.3708(3) 1.06734(15) 0.32871(9) 0.0985(16) Uani 1 1 d . U . . .
H51M H 0.355243 1.093141 0.336200 0.118 Uiso 1 1 calc R U . . .
H51N H 0.371691 1.079255 0.312358 0.118 Uiso 1 1 calc R U . . .
C517 C 0.3222(4) 1.03912(19) 0.33565(11) 0.1153(18) Uani 1 1 d . U . . .
H51O H 0.313412 1.032504 0.352201 0.138 Uiso 1 1 calc DR U . . .
H51P H 0.340307 1.010449 0.330655 0.138 Uiso 1 1 calc R U . . .
C518 C 0.2613(4) 1.0626(2) 0.32573(12) 0.1160(19) Uani 1 1 d . U . . .
H51Q H 0.270695 1.070223 0.309225 0.139 Uiso 1 1 calc R U . . .
H51R H 0.233586 1.041851 0.329211 0.139 Uiso 1 1 calc R U . . .
C519 C 0.2260(4) 1.1045(2) 0.33413(10) 0.113(2) Uani 1 1 d . U . . .
H51S H 0.186962 1.117933 0.327004 0.170 Uiso 1 1 calc R U . . .
H51T H 0.215449 1.097133 0.350425 0.170 Uiso 1 1 calc R U . . .
H51U H 0.252601 1.125538 0.330416 0.170 Uiso 1 1 calc R U . . .
C520 C 0.4670(4) 1.00605(15) 0.32159(8) 0.0979(16) Uani 1 1 d . U . . .
H52A H 0.510374 0.991757 0.325713 0.117 Uiso 1 1 calc R U . . .
H52B H 0.441945 0.983648 0.327031 0.117 Uiso 1 1 calc R U . . .
C521 C 0.4704(3) 1.01873(17) 0.29622(8) 0.0960(16) Uani 1 1 d . U . . .
H52C H 0.468483 1.050925 0.291657 0.115 Uiso 1 1 calc R U . . .
H52D H 0.512255 1.002447 0.289908 0.115 Uiso 1 1 calc R U . . .
C522 C 0.4205(4) 1.01005(19) 0.28562(9) 0.1044(18) Uani 1 1 d . U . . .
H52E H 0.378498 1.027995 0.290824 0.125 Uiso 1 1 calc R U . . .
H52F H 0.420462 0.978213 0.290545 0.125 Uiso 1 1 calc R U . . .
C523 C 0.4312(4) 1.0214(2) 0.26029(9) 0.109(2) Uani 1 1 d . U . . .
H52G H 0.397641 1.015260 0.254100 0.163 Uiso 1 1 calc R U . . .
H52H H 0.430417 1.053063 0.255323 0.163 Uiso 1 1 calc R U . . .
H52I H 0.472374 1.003289 0.255044 0.163 Uiso 1 1 calc R U . . .
C524 C 0.4750(4) 1.07931(17) 0.32655(9) 0.1048(17) Uani 1 1 d . U . . .
H52J H 0.457615 1.101834 0.336067 0.126 Uiso 1 1 calc R U . . .
H52K H 0.467741 1.094602 0.310936 0.126 Uiso 1 1 calc R U . . .
C525 C 0.5465(5) 1.0630(3) 0.32756(13) 0.130(2) Uani 1 1 d . U . . .
H52L H 0.566215 1.044391 0.316230 0.156 Uiso 1 1 calc R U . . .
H52M H 0.555205 1.044478 0.342551 0.156 Uiso 1 1 calc R U . . .
C526 C 0.5749(5) 1.1032(3) 0.32300(17) 0.154(3) Uani 1 1 d . U . . .
H52N H 0.554705 1.120870 0.334672 0.185 Uiso 1 1 calc R U . . .
H52O H 0.562850 1.122114 0.308437 0.185 Uiso 1 1 calc R U . . .
C527 C 0.6501(8) 1.0936(5) 0.3223(3) 0.234(5) Uani 1 1 d . U . . .
H52P H 0.661899 1.121936 0.319290 0.351 Uiso 1 1 calc R U . . .
H52Q H 0.663078 1.075885 0.336810 0.351 Uiso 1 1 calc R U . . .
H52R H 0.671258 1.077135 0.310461 0.351 Uiso 1 1 calc R U . . .
C528 C 0.4407(4) 1.02575(18) 0.35879(8) 0.1067(16) Uani 1 1 d D U . . .
H52S H 0.480240 1.001807 0.360772 0.128 Uiso 0.5 1 calc R U P A 1
H52T H 0.404798 1.012016 0.364698 0.128 Uiso 0.5 1 calc R U P A 1
H52U H 0.483228 1.023782 0.362438 0.128 Uiso 0.5 1 calc R U P B 2
H52V H 0.435042 0.995122 0.362195 0.128 Uiso 0.5 1 calc R U P B 2
C529 C 0.4384(6) 1.0602(3) 0.37303(12) 0.080(2) Uani 0.5 1 d D U P C 1
H52W H 0.478586 1.069391 0.369671 0.096 Uiso 0.5 1 calc R U P C 1
H52X H 0.403461 1.087065 0.369147 0.096 Uiso 0.5 1 calc R U P C 1
C530 C 0.4280(6) 1.0398(5) 0.39791(14) 0.088(3) Uani 0.5 1 d D U P C 1
H53A H 0.458693 1.010371 0.401120 0.105 Uiso 0.5 1 calc R U P C 1
H53B H 0.436184 1.059157 0.406776 0.105 Uiso 0.5 1 calc R U P C 1
C531 C 0.3613(5) 1.0341(3) 0.40515(14) 0.080(3) Uani 0.5 1 d D U P C 1
H53C H 0.356774 1.020896 0.421200 0.120 Uiso 0.5 1 calc R U P C 1
H53D H 0.330749 1.063217 0.402296 0.120 Uiso 0.5 1 calc R U P C 1
H53E H 0.353255 1.014437 0.396641 0.120 Uiso 0.5 1 calc R U P C 1
C52B C 0.3905(5) 1.0535(4) 0.37392(15) 0.111(3) Uani 0.5 1 d D U P C 2
H52Y H 0.387746 1.085567 0.368003 0.133 Uiso 0.5 1 calc DR U P C 2
H52Z H 0.348632 1.048384 0.373803 0.133 Uiso 0.5 1 calc DR U P C 2
C53B C 0.4073(7) 1.0408(7) 0.39782(16) 0.101(3) Uani 0.5 1 d D U P C 2
H53F H 0.373625 1.057109 0.407773 0.121 Uiso 0.5 1 calc R U P C 2
H53G H 0.413245 1.008391 0.403685 0.121 Uiso 0.5 1 calc R U P C 2
C53C C 0.4685(7) 1.0539(6) 0.3964(3) 0.134(4) Uani 0.5 1 d D U P C 2
H53H H 0.482205 1.046553 0.411330 0.201 Uiso 0.5 1 calc R U P C 2
H53I H 0.501093 1.037553 0.386370 0.201 Uiso 0.5 1 calc R U P C 2
H53J H 0.461715 1.085973 0.390433 0.201 Uiso 0.5 1 calc R U P C 2
N532 N 0.41786(16) 0.73236(9) 0.40313(5) 0.0548(7) Uani 1 1 d . . . . .
C533 C 0.4465(2) 0.69935(10) 0.42296(6) 0.0540(9) Uani 1 1 d . . . . .
H53K H 0.475956 0.673342 0.417499 0.065 Uiso 1 1 calc R U . . .
H53L H 0.412175 0.688642 0.433338 0.065 Uiso 1 1 calc R U . . .
C534 C 0.4820(2) 0.71709(14) 0.43605(7) 0.0698(11) Uani 1 1 d . . . . .
H53M H 0.453900 0.744138 0.440924 0.084 Uiso 1 1 calc R U . . .
H53N H 0.518847 0.725515 0.426226 0.084 Uiso 1 1 calc R U . . .
C535 C 0.5050(3) 0.68221(16) 0.45658(8) 0.0811(14) Uani 1 1 d . . . . .
H53O H 0.529506 0.654265 0.451701 0.097 Uiso 1 1 calc R U . . .
H53P H 0.533789 0.692852 0.463233 0.097 Uiso 1 1 calc R U . . .
C536 C 0.4519(3) 0.67224(17) 0.47436(8) 0.0961(18) Uani 1 1 d . . . . .
H53Q H 0.469695 0.649746 0.487003 0.144 Uiso 1 1 calc R U . . .
H53R H 0.427956 0.699571 0.479579 0.144 Uiso 1 1 calc R U . . .
H53S H 0.423669 0.660947 0.468037 0.144 Uiso 1 1 calc R U . . .
C537 C 0.4679(2) 0.75190(11) 0.38720(7) 0.0618(10) Uani 1 1 d . . . . .
H53T H 0.447808 0.772246 0.374167 0.074 Uiso 1 1 calc R U . . .
H53U H 0.483096 0.769975 0.394943 0.074 Uiso 1 1 calc R U . . .
C538 C 0.5246(2) 0.71800(13) 0.37864(7) 0.0714(11) Uani 1 1 d . . . . .
H53W H 0.544202 0.696900 0.391573 0.086 Uiso 1 1 calc R U . . .
H53X H 0.510078 0.700761 0.370193 0.086 Uiso 1 1 calc R U . . .
C539 C 0.5738(2) 0.73955(14) 0.36360(7) 0.0738(12) Uani 1 1 d . . . . .
H53Y H 0.586308 0.758388 0.371683 0.089 Uiso 1 1 calc R U . . .
H53Z H 0.555099 0.759067 0.350126 0.089 Uiso 1 1 calc R U . . .
C540 C 0.6322(3) 0.70506(17) 0.35641(8) 0.0909(16) Uani 1 1 d . . . . .
H54A H 0.662880 0.720209 0.346729 0.136 Uiso 1 1 calc R U . . .
H54B H 0.651293 0.686036 0.369696 0.136 Uiso 1 1 calc R U . . .
H54C H 0.620100 0.686715 0.348151 0.136 Uiso 1 1 calc R U . . .
C541 C 0.3910(2) 0.70629(12) 0.39159(6) 0.0600(9) Uani 1 1 d . U . . .
H54D H 0.361809 0.691449 0.402739 0.072 Uiso 1 1 calc R U . . .
H54E H 0.426154 0.682664 0.386267 0.072 Uiso 1 1 calc R U . . .
C542 C 0.3554(3) 0.73405(15) 0.37170(8) 0.0829(13) Uani 1 1 d . U . . .
H54F H 0.322899 0.759744 0.376336 0.099 Uiso 1 1 calc R U . . .
H54G H 0.385339 0.745673 0.359446 0.099 Uiso 1 1 calc R U . . .
C543 C 0.3240(3) 0.70515(19) 0.36345(8) 0.0873(14) Uani 1 1 d . U . . .
H54H H 0.293855 0.694275 0.375847 0.105 Uiso 1 1 calc R U . . .
H54I H 0.299292 0.723961 0.351152 0.105 Uiso 1 1 calc R U . . .
C544 C 0.3674(4) 0.6669(2) 0.35542(11) 0.113(2) Uani 1 1 d . U . . .
H54J H 0.343311 0.650307 0.350477 0.169 Uiso 1 1 calc R U . . .
H54K H 0.396794 0.677225 0.342826 0.169 Uiso 1 1 calc R U . . .
H54L H 0.391346 0.647477 0.367572 0.169 Uiso 1 1 calc R U . . .
C545 C 0.3670(2) 0.77073(11) 0.41072(7) 0.0584(9) Uani 1 1 d . . . . .
H54M H 0.350819 0.792184 0.397297 0.070 Uiso 1 1 calc R U . . .
H54N H 0.386613 0.786286 0.418497 0.070 Uiso 1 1 calc R U . . .
C546 C 0.3115(2) 0.75744(13) 0.42622(8) 0.0733(12) Uani 1 1 d . . . . .
H54O H 0.295280 0.738369 0.419443 0.088 Uiso 1 1 calc R U . . .
H54P H 0.326305 0.739681 0.440651 0.088 Uiso 1 1 calc R U . . .
C547 C 0.2588(2) 0.79688(13) 0.43058(8) 0.0690(11) Uani 1 1 d . . . . .
H54Q H 0.244610 0.814950 0.416123 0.083 Uiso 1 1 calc R U . . .
H54R H 0.274883 0.815654 0.437621 0.083 Uiso 1 1 calc R U . . .
C548 C 0.2022(2) 0.78343(15) 0.44589(9) 0.0765(12) Uani 1 1 d . . . . .
H54S H 0.169088 0.810270 0.448245 0.115 Uiso 1 1 calc R U . . .
H54T H 0.185559 0.765361 0.438853 0.115 Uiso 1 1 calc R U . . .
H54U H 0.215834 0.766065 0.460352 0.115 Uiso 1 1 calc R U . . .
N549 N 0.40265(18) 0.62638(11) 0.10316(6) 0.0668(8) Uani 1 1 d D U . . .
C550 C 0.3522(2) 0.67042(14) 0.10045(8) 0.0696(11) Uani 1 1 d . . . . .
H55A H 0.336961 0.678041 0.115392 0.084 Uiso 1 1 calc R U . . .
H55B H 0.371674 0.694085 0.091140 0.084 Uiso 1 1 calc R U . . .
C551 C 0.2959(2) 0.67017(16) 0.08982(8) 0.0759(12) Uani 1 1 d . . . . .
H55C H 0.305398 0.677202 0.073298 0.091 Uiso 1 1 calc R U . . .
H55D H 0.288437 0.640012 0.094159 0.091 Uiso 1 1 calc R U . . .
C552 C 0.2385(2) 0.7027(2) 0.09677(9) 0.0918(16) Uani 1 1 d . . . . .
H55E H 0.246371 0.732753 0.092751 0.110 Uiso 1 1 calc R U . . .
H55F H 0.228544 0.695260 0.113265 0.110 Uiso 1 1 calc R U . . .
C553 C 0.1825(3) 0.7034(3) 0.08581(11) 0.1059(19) Uani 1 1 d . . . . .
H55G H 0.145186 0.725414 0.090853 0.159 Uiso 1 1 calc R U . . .
H55H H 0.191843 0.711294 0.069486 0.159 Uiso 1 1 calc R U . . .
H55I H 0.174023 0.673818 0.089992 0.159 Uiso 1 1 calc R U . . .
C554 C 0.3754(3) 0.58917(16) 0.11754(7) 0.0813(12) Uani 1 1 d . U . . .
H55J H 0.347483 0.582221 0.108805 0.098 Uiso 1 1 calc DR U . . .
H55K H 0.410588 0.562233 0.120821 0.098 Uiso 1 1 calc DR U . . .
C555 C 0.3384(4) 0.5988(2) 0.13929(8) 0.1018(16) Uani 1 1 d . U . . .
H55L H 0.298394 0.621808 0.136394 0.122 Uiso 1 1 calc R U . . .
H55M H 0.363166 0.610322 0.147268 0.122 Uiso 1 1 calc R U . . .
C556 C 0.3241(5) 0.5566(3) 0.15352(12) 0.141(2) Uani 1 1 d D U . . .
H55N H 0.303714 0.544548 0.144256 0.169 Uiso 0.5 1 calc R U P D 1
H55O H 0.365253 0.534979 0.156297 0.169 Uiso 0.5 1 calc R U P D 1
H55P H 0.282999 0.563958 0.162902 0.169 Uiso 0.5 1 calc R U P E 2
H55Q H 0.320806 0.537203 0.143736 0.169 Uiso 0.5 1 calc R U P E 2
C557 C 0.2872(8) 0.5566(5) 0.17398(16) 0.128(4) Uani 0.5 1 d D U P F 1
H55R H 0.283201 0.526248 0.180702 0.192 Uiso 0.5 1 calc R U P F 1
H55S H 0.307030 0.566857 0.183947 0.192 Uiso 0.5 1 calc R U P F 1
H55T H 0.245051 0.576494 0.171820 0.192 Uiso 0.5 1 calc R U P F 1
C55B C 0.3722(10) 0.5340(7) 0.1673(3) 0.174(6) Uani 0.5 1 d D U P F 2
H55U H 0.362374 0.506587 0.176510 0.261 Uiso 0.5 1 calc R U P F 2
H55V H 0.412722 0.526395 0.158014 0.261 Uiso 0.5 1 calc R U P F 2
H55W H 0.374985 0.553101 0.177145 0.261 Uiso 0.5 1 calc R U P F 2
C558 C 0.4551(2) 0.63213(16) 0.11402(9) 0.0837(13) Uani 1 1 d D U . . .
H55X H 0.469086 0.658566 0.105073 0.100 Uiso 1 1 calc R U . . .
H55Y H 0.437626 0.638232 0.129132 0.100 Uiso 1 1 calc R U . . .
C559 C 0.5123(3) 0.5926(2) 0.11627(11) 0.1113(18) Uani 1 1 d D U . . .
H55Z H 0.498035 0.565455 0.117253 0.134 Uiso 1 1 calc DR U . . .
H559 H 0.541676 0.596058 0.102287 0.134 Uiso 1 1 calc R U . . .
C560 C 0.5478(3) 0.5848(2) 0.13490(11) 0.120(2) Uani 1 1 d D U . . .
H56A H 0.518792 0.582176 0.148993 0.144 Uiso 1 1 calc R U . . .
H56B H 0.564647 0.610945 0.133631 0.144 Uiso 1 1 calc R U . . .
C561 C 0.6021(3) 0.5436(2) 0.13628(11) 0.117(2) Uani 1 1 d D U . . .
H56C H 0.623991 0.540405 0.149244 0.175 Uiso 1 1 calc R U . . .
H56D H 0.585819 0.517411 0.137937 0.175 Uiso 1 1 calc R U . . .
H56E H 0.631727 0.546213 0.122557 0.175 Uiso 1 1 calc R U . . .
C562 C 0.4277(2) 0.61383(13) 0.08057(7) 0.0672(10) Uani 1 1 d . U . . .
H56F H 0.456699 0.583619 0.083074 0.081 Uiso 1 1 calc R U . . .
H56G H 0.391548 0.612143 0.073721 0.081 Uiso 1 1 calc R U . . .
C563 C 0.4619(3) 0.64440(18) 0.06408(9) 0.0890(14) Uani 1 1 d . U . . .
H56H H 0.499154 0.645697 0.070390 0.107 Uiso 1 1 calc R U . . .
H56I H 0.433532 0.674834 0.061275 0.107 Uiso 1 1 calc R U . . .
C564 C 0.4837(4) 0.6280(2) 0.04181(10) 0.1048(17) Uani 1 1 d D U . . .
H56J H 0.496244 0.595034 0.045146 0.126 Uiso 0.5 1 calc R U P G 1
H56K H 0.447414 0.637647 0.032889 0.126 Uiso 0.5 1 calc R U P G 1
H56L H 0.511653 0.645335 0.031604 0.126 Uiso 0.5 1 calc R U P H 2
H56M H 0.506048 0.595985 0.044385 0.126 Uiso 0.5 1 calc R U P H 2
C565 C 0.5365(5) 0.6443(4) 0.02831(18) 0.090(3) Uani 0.5 1 d D U P I 1
H56N H 0.547651 0.632571 0.014487 0.135 Uiso 0.5 1 calc R U P I 1
H56O H 0.524126 0.676924 0.024563 0.135 Uiso 0.5 1 calc R U P I 1
H56P H 0.573021 0.634254 0.036836 0.135 Uiso 0.5 1 calc R U P I 1
C56B C 0.4240(8) 0.6360(7) 0.0330(3) 0.180(7) Uani 0.5 1 d D U P I 2
H56Q H 0.432165 0.626661 0.018529 0.270 Uiso 0.5 1 calc R U P I 2
H56R H 0.397020 0.618918 0.043527 0.270 Uiso 0.5 1 calc R U P I 2
H56S H 0.402577 0.667849 0.030854 0.270 Uiso 0.5 1 calc R U P I 2
N566 N 0.3903(2) 0.86146(10) 0.18392(5) 0.0694(10) Uani 1 1 d . . . . .
C567 C 0.3683(3) 0.86587(14) 0.16123(7) 0.0876(15) Uani 1 1 d . U . . .
H56T H 0.341605 0.844934 0.162925 0.105 Uiso 1 1 calc R U . . .
H56U H 0.405873 0.856889 0.150475 0.105 Uiso 1 1 calc R U . . .
C568 C 0.3305(4) 0.91316(16) 0.15136(8) 0.0963(16) Uani 1 1 d . U . . .
H56V H 0.286379 0.918420 0.158709 0.116 Uiso 1 1 calc R U . . .
H56W H 0.349670 0.935456 0.154207 0.116 Uiso 1 1 calc R U . . .
C569 C 0.3308(4) 0.91842(19) 0.12603(9) 0.1043(18) Uani 1 1 d . U . . .
H56X H 0.323976 0.891359 0.122825 0.125 Uiso 1 1 calc R U . . .
H56Y H 0.296267 0.944215 0.120544 0.125 Uiso 1 1 calc R U . . .
C570 C 0.3890(4) 0.9250(3) 0.11519(11) 0.129(2) Uani 1 1 d . U . . .
H57A H 0.389632 0.928346 0.098986 0.193 Uiso 1 1 calc R U . . .
H57B H 0.395376 0.951907 0.118332 0.193 Uiso 1 1 calc R U . . .
H57C H 0.423006 0.899202 0.120607 0.193 Uiso 1 1 calc R U . . .
C571 C 0.3356(3) 0.88419(14) 0.19931(8) 0.0747(12) Uani 1 1 d . . . . .
H57D H 0.321356 0.915902 0.191951 0.090 Uiso 1 1 calc R U . . .
H57E H 0.352117 0.883382 0.213297 0.090 Uiso 1 1 calc R U . . .
C572 C 0.2775(4) 0.8648(2) 0.20572(12) 0.1089(19) Uani 1 1 d . . . . .
H57F H 0.258635 0.866930 0.192009 0.131 Uiso 1 1 calc R U . . .
H57G H 0.290800 0.832866 0.212880 0.131 Uiso 1 1 calc R U . . .
C573 C 0.2275(3) 0.8898(2) 0.22193(13) 0.117(2) Uani 1 1 d . . . . .
H57H H 0.195134 0.873035 0.228464 0.140 Uiso 1 1 calc R U . . .
H57I H 0.247801 0.892796 0.234309 0.140 Uiso 1 1 calc R U . . .
C574 C 0.1966(4) 0.9357(3) 0.20899(14) 0.129(2) Uani 1 1 d . . . . .
H57J H 0.164651 0.952090 0.219129 0.194 Uiso 1 1 calc R U . . .
H57K H 0.228952 0.952181 0.202661 0.194 Uiso 1 1 calc R U . . .
H57L H 0.176452 0.932482 0.196834 0.194 Uiso 1 1 calc R U . . .
C575 C 0.4113(3) 0.81225(12) 0.19341(7) 0.0773(14) Uani 1 1 d . . . . .
H57M H 0.448497 0.798993 0.183554 0.093 Uiso 1 1 calc R U . . .
H57N H 0.376892 0.798477 0.193038 0.093 Uiso 1 1 calc R U . . .
C576 C 0.4285(3) 0.80032(15) 0.21708(8) 0.0931(18) Uani 1 1 d . . . . .
H57O H 0.393312 0.816045 0.226820 0.112 Uiso 1 1 calc R U . . .
H57P H 0.466525 0.810425 0.217302 0.112 Uiso 1 1 calc R U . . .
C577 C 0.4414(3) 0.75044(15) 0.22630(7) 0.0828(14) Uani 1 1 d . . . . .
H57Q H 0.404662 0.740034 0.224843 0.099 Uiso 1 1 calc R U . . .
H57R H 0.478695 0.735010 0.217203 0.099 Uiso 1 1 calc R U . . .
C578 C 0.4536(3) 0.73788(17) 0.25053(8) 0.0924(16) Uani 1 1 d . . . . .
H57S H 0.461694 0.705489 0.255611 0.139 Uiso 1 1 calc R U . . .
H57T H 0.490589 0.747488 0.252036 0.139 Uiso 1 1 calc R U . . .
H57U H 0.416533 0.752513 0.259679 0.139 Uiso 1 1 calc R U . . .
C579 C 0.4425(2) 0.88382(14) 0.18172(7) 0.0712(11) Uani 1 1 d D U . . .
H57V H 0.452084 0.882545 0.196933 0.085 Uiso 1 1 calc R U . . .
H57W H 0.427204 0.915630 0.174690 0.085 Uiso 1 1 calc R U . . .
C580 C 0.5026(3) 0.8642(2) 0.16827(13) 0.121(2) Uani 1 1 d D U . . .
H58A H 0.492428 0.856796 0.154918 0.146 Uiso 1 1 calc R U . . .
H58B H 0.525946 0.836323 0.177428 0.146 Uiso 1 1 calc R U . . .
C581 C 0.5447(4) 0.8978(4) 0.16075(18) 0.159(3) Uani 1 1 d D U . . .
H58C H 0.575261 0.890956 0.147555 0.190 Uiso 1 1 calc R U . . .
H58D H 0.518513 0.928740 0.157018 0.190 Uiso 1 1 calc R U . . .
C582 C 0.5760(5) 0.8914(4) 0.17964(19) 0.188(4) Uani 1 1 d D U . . .
H58E H 0.604076 0.911406 0.176471 0.282 Uiso 1 1 calc R U . . .
H58F H 0.544692 0.897915 0.192488 0.282 Uiso 1 1 calc R U . . .
H58G H 0.601013 0.860415 0.183096 0.282 Uiso 1 1 calc R U . . .
N583 N 1.37539(17) 0.24556(11) 0.03465(5) 0.0611(8) Uani 1 1 d . . . . .
C584 C 1.4136(2) 0.20521(14) 0.02513(6) 0.0697(11) Uani 1 1 d . . . . .
H58H H 1.385506 0.195819 0.017524 0.084 Uiso 1 1 calc R U . . .
H58I H 1.447259 0.214101 0.013635 0.084 Uiso 1 1 calc R U . . .
C585 C 1.4441(3) 0.16559(18) 0.04216(9) 0.0972(17) Uani 1 1 d . . . . .
H58J H 1.410971 0.152222 0.051779 0.117 Uiso 1 1 calc R U . . .
H58K H 1.465741 0.175701 0.051873 0.117 Uiso 1 1 calc R U . . .
C586 C 1.4919(3) 0.13053(19) 0.03071(11) 0.1037(18) Uani 1 1 d . . . . .
H58L H 1.501290 0.102120 0.041785 0.124 Uiso 1 1 calc R U . . .
H58M H 1.472471 0.125542 0.018639 0.124 Uiso 1 1 calc R U . . .
C587 C 1.5535(3) 0.1427(2) 0.02073(12) 0.118(2) Uani 1 1 d . . . . .
H58N H 1.581739 0.118748 0.013697 0.177 Uiso 1 1 calc R U . . .
H58O H 1.544957 0.170424 0.009430 0.177 Uiso 1 1 calc R U . . .
H58P H 1.573816 0.146969 0.032608 0.177 Uiso 1 1 calc R U . . .
C588 C 1.4177(2) 0.26236(15) 0.04558(6) 0.0651(10) Uani 1 1 d . . . . .
H58Q H 1.392339 0.289850 0.050716 0.078 Uiso 1 1 calc R U . . .
H58R H 1.431434 0.239748 0.059016 0.078 Uiso 1 1 calc R U . . .
C589 C 1.4760(3) 0.27230(19) 0.03076(7) 0.0804(13) Uani 1 1 d . . . . .
H58S H 1.504149 0.244347 0.026825 0.097 Uiso 1 1 calc R U . . .
H58T H 1.463252 0.293045 0.016681 0.097 Uiso 1 1 calc R U . . .
C590 C 1.5117(2) 0.29263(15) 0.04215(7) 0.0657(10) Uani 1 1 d . . . . .
H59A H 1.521942 0.272716 0.056698 0.079 Uiso 1 1 calc R U . . .
H59B H 1.484288 0.321452 0.045256 0.079 Uiso 1 1 calc R U . . .
C591 C 1.5726(2) 0.30030(18) 0.02815(8) 0.0809(13) Uani 1 1 d . . . . .
H59C H 1.594054 0.313546 0.036269 0.121 Uiso 1 1 calc R U . . .
H59D H 1.600365 0.271780 0.025297 0.121 Uiso 1 1 calc R U . . .
H59E H 1.562705 0.320522 0.013854 0.121 Uiso 1 1 calc R U . . .
C592 C 1.3477(3) 0.28136(14) 0.01511(7) 0.0731(11) Uani 1 1 d D U . . .
H59F H 1.382942 0.287668 0.003643 0.088 Uiso 1 1 calc R U . . .
H59G H 1.320996 0.269396 0.008190 0.088 Uiso 1 1 calc R U . . .
C593 C 1.3091(4) 0.3240(2) 0.02143(12) 0.124(2) Uani 1 1 d D U . . .
H59H H 1.278300 0.317243 0.034600 0.148 Uiso 1 1 calc R U . . .
H59I H 1.337337 0.338588 0.025932 0.148 Uiso 1 1 calc R U . . .
C594 C 1.2748(5) 0.3549(3) 0.00360(17) 0.169(3) Uani 1 1 d D U . . .
H59J H 1.254392 0.338799 -0.003508 0.202 Uiso 1 1 calc R U . . .
H59K H 1.241265 0.378106 0.009966 0.202 Uiso 1 1 calc R U . . .
C595 C 1.3153(8) 0.3746(5) -0.0122(2) 0.239(6) Uani 1 1 d D U . . .
H59L H 1.291726 0.395415 -0.024070 0.359 Uiso 1 1 calc R U . . .
H59M H 1.335105 0.390932 -0.005123 0.359 Uiso 1 1 calc R U . . .
H59N H 1.348208 0.351697 -0.018573 0.359 Uiso 1 1 calc R U . . .
C596 C 1.3234(2) 0.23404(16) 0.05274(6) 0.0679(11) Uani 1 1 d . . . . .
H59P H 1.300351 0.261076 0.058699 0.081 Uiso 1 1 calc R U . . .
H59Q H 1.343295 0.211457 0.065198 0.081 Uiso 1 1 calc R U . . .
C597 C 1.2758(3) 0.21624(19) 0.04509(7) 0.0830(14) Uani 1 1 d . . . . .
H59R H 1.297664 0.187693 0.040366 0.100 Uiso 1 1 calc R U . . .
H59S H 1.257528 0.237673 0.031991 0.100 Uiso 1 1 calc R U . . .
C598 C 1.2228(3) 0.20896(17) 0.06374(7) 0.0778(12) Uani 1 1 d . . . . .
H59T H 1.241322 0.187575 0.076809 0.093 Uiso 1 1 calc R U . . .
H59U H 1.201323 0.237547 0.068490 0.093 Uiso 1 1 calc R U . . .
C599 C 1.1747(3) 0.19146(19) 0.05671(9) 0.0908(15) Uani 1 1 d . . . . .
H59V H 1.141710 0.187358 0.069261 0.136 Uiso 1 1 calc R U . . .
H59W H 1.155488 0.212807 0.043980 0.136 Uiso 1 1 calc R U . . .
H59X H 1.195495 0.162825 0.052301 0.136 Uiso 1 1 calc R U . . .
N600 N 1.3106(2) 0.29140(14) 0.19182(5) 0.0834(11) Uani 1 1 d . U . . .
C601 C 1.3538(3) 0.28659(19) 0.20904(7) 0.0915(14) Uani 1 1 d . U . . .
H60D H 1.344793 0.315618 0.213574 0.110 Uiso 1 1 calc R U . . .
H60E H 1.342916 0.264778 0.222464 0.110 Uiso 1 1 calc R U . . .
C602 C 1.4226(4) 0.2723(2) 0.20200(9) 0.1089(18) Uani 1 1 d . U . . .
H60F H 1.434734 0.294189 0.188865 0.131 Uiso 1 1 calc R U . . .
H60G H 1.432695 0.243080 0.197541 0.131 Uiso 1 1 calc R U . . .
C603 C 1.4610(5) 0.2683(3) 0.22170(12) 0.132(2) Uani 1 1 d . U . . .
H60H H 1.447670 0.247016 0.234914 0.159 Uiso 1 1 calc R U . . .
H60I H 1.506590 0.256321 0.217154 0.159 Uiso 1 1 calc R U . . .
C604 C 1.4514(5) 0.3126(3) 0.22816(16) 0.162(3) Uani 1 1 d . U . . .
H60J H 1.476151 0.308564 0.240479 0.243 Uiso 1 1 calc R U . . .
H60K H 1.465307 0.333626 0.215221 0.243 Uiso 1 1 calc R U . . .
H60L H 1.406396 0.324323 0.232978 0.243 Uiso 1 1 calc R U . . .
C605 C 1.2449(3) 0.3091(2) 0.20299(8) 0.0951(15) Uani 1 1 d D U . . .
H60M H 1.237675 0.288023 0.217195 0.114 Uiso 1 1 calc R U . . .
H60N H 1.243106 0.337830 0.206840 0.114 Uiso 1 1 calc R U . . .
C606 C 1.1922(4) 0.3164(3) 0.18920(14) 0.133(2) Uani 1 1 d D U . . .
H60O H 1.186165 0.287650 0.187836 0.159 Uiso 1 1 calc R U . . .
H60P H 1.200485 0.334161 0.174024 0.159 Uiso 1 1 calc R U . . .
C607 C 1.1341(6) 0.3422(4) 0.2029(2) 0.188(4) Uani 1 1 d D U . . .
H60Q H 1.095414 0.333414 0.202033 0.226 Uiso 1 1 calc R U . . .
H60R H 1.141075 0.336713 0.218779 0.226 Uiso 1 1 calc R U . . .
C608 C 1.1291(7) 0.3877(4) 0.1924(2) 0.239(6) Uani 1 1 d D U . . .
H60S H 1.093034 0.406555 0.200144 0.359 Uiso 1 1 calc R U . . .
H60T H 1.168039 0.395505 0.193317 0.359 Uiso 1 1 calc R U . . .
H60U H 1.122694 0.392229 0.176687 0.359 Uiso 1 1 calc R U . . .
C609 C 1.3273(3) 0.32399(15) 0.17058(7) 0.0799(14) Uani 1 1 d . . . . .
H60V H 1.369747 0.310248 0.163594 0.096 Uiso 1 1 calc R U . . .
H60W H 1.296679 0.328196 0.159891 0.096 Uiso 1 1 calc R U . . .
C610 C 1.3274(3) 0.36897(18) 0.17383(8) 0.0920(16) Uani 1 1 d . . . . .
H61A H 1.360927 0.365645 0.183205 0.110 Uiso 1 1 calc R U . . .
H61B H 1.286179 0.382317 0.181783 0.110 Uiso 1 1 calc R U . . .
C611 C 1.3388(3) 0.39957(16) 0.15153(8) 0.0811(13) Uani 1 1 d . . . . .
H61C H 1.379773 0.385793 0.143578 0.097 Uiso 1 1 calc R U . . .
H61D H 1.305127 0.402699 0.142245 0.097 Uiso 1 1 calc R U . . .
C612 C 1.3398(3) 0.44522(18) 0.15386(9) 0.0958(17) Uani 1 1 d . . . . .
H61E H 1.347365 0.463482 0.138957 0.144 Uiso 1 1 calc R U . . .
H61F H 1.299046 0.459380 0.161398 0.144 Uiso 1 1 calc R U . . .
H61G H 1.373734 0.442465 0.162732 0.144 Uiso 1 1 calc R U . . .
C613 C 1.3165(3) 0.24823(16) 0.18450(7) 0.0882(14) Uani 1 1 d . U . . .
H61H H 1.360451 0.237588 0.177668 0.106 Uiso 1 1 calc R U . . .
H61I H 1.288170 0.254416 0.172789 0.106 Uiso 1 1 calc R U . . .
C614 C 1.3002(4) 0.21092(18) 0.20351(7) 0.0991(16) Uani 1 1 d . U . . .
H61J H 1.326219 0.205792 0.215795 0.119 Uiso 1 1 calc R U . . .
H61K H 1.255083 0.220092 0.209559 0.119 Uiso 1 1 calc R U . . .
C615 C 1.3121(4) 0.16846(18) 0.19522(8) 0.0994(17) Uani 1 1 d . U . . .
H61L H 1.356714 0.160178 0.188503 0.119 Uiso 1 1 calc R U . . .
H61M H 1.284657 0.173346 0.183391 0.119 Uiso 1 1 calc R U . . .
C616 C 1.2991(4) 0.13035(19) 0.21410(9) 0.107(2) Uani 1 1 d . U . . .
H61N H 1.307315 0.103270 0.208118 0.161 Uiso 1 1 calc R U . . .
H61O H 1.326743 0.125066 0.225714 0.161 Uiso 1 1 calc R U . . .
H61P H 1.254730 0.138225 0.220605 0.161 Uiso 1 1 calc R U . . .
N617 N 1.19139(16) 0.52603(13) 0.55574(6) 0.0677(8) Uani 1 1 d . U . . .
C618 C 1.2567(2) 0.49344(15) 0.55329(7) 0.0660(10) Uani 1 1 d . . . . .
H61Q H 1.261951 0.483453 0.538969 0.079 Uiso 1 1 calc R U . . .
H61R H 1.289210 0.509829 0.552180 0.079 Uiso 1 1 calc R U . . .
C619 C 1.2698(2) 0.45302(16) 0.57163(7) 0.0741(11) Uani 1 1 d . . . . .
H61S H 1.240350 0.434614 0.572080 0.089 Uiso 1 1 calc R U . . .
H61T H 1.262666 0.462240 0.586231 0.089 Uiso 1 1 calc R U . . .
C620 C 1.3371(2) 0.42583(16) 0.56788(8) 0.0781(12) Uani 1 1 d . . . . .
H62A H 1.343496 0.416477 0.553337 0.094 Uiso 1 1 calc R U . . .
H62B H 1.366048 0.444927 0.566864 0.094 Uiso 1 1 calc R U . . .
C621 C 1.3547(3) 0.3853(2) 0.58583(10) 0.1022(18) Uani 1 1 d . . . . .
H62C H 1.398854 0.369358 0.582285 0.153 Uiso 1 1 calc R U . . .
H62D H 1.349673 0.394194 0.600260 0.153 Uiso 1 1 calc R U . . .
H62E H 1.327090 0.365706 0.586715 0.153 Uiso 1 1 calc R U . . .
C622 C 1.1855(3) 0.5455(2) 0.57648(10) 0.0940(15) Uani 1 1 d . U . . .
H62F H 1.181002 0.522137 0.590011 0.113 Uiso 1 1 calc R U . . .
H62G H 1.225195 0.553825 0.576535 0.113 Uiso 1 1 calc R U . . .
C623 C 1.1308(3) 0.5857(3) 0.57793(13) 0.127(2) Uani 1 1 d . U . . .
H62H H 1.139598 0.611427 0.566484 0.153 Uiso 1 1 calc R U . . .
H62I H 1.092144 0.579719 0.574744 0.153 Uiso 1 1 calc R U . . .
C624 C 1.1195(3) 0.5968(3) 0.60078(14) 0.129(2) Uani 1 1 d . U . . .
H62J H 1.160553 0.592182 0.606367 0.154 Uiso 1 1 calc R U . . .
H62K H 1.096337 0.628544 0.599894 0.154 Uiso 1 1 calc R U . . .
C625 C 1.0820(5) 0.5680(4) 0.61641(16) 0.160(3) Uani 1 1 d . U . . .
H62L H 1.074702 0.575261 0.631312 0.239 Uiso 1 1 calc R U . . .
H62M H 1.041289 0.572922 0.610890 0.239 Uiso 1 1 calc R U . . .
H62N H 1.105349 0.536649 0.617347 0.239 Uiso 1 1 calc R U . . .
C626 C 1.1399(2) 0.50220(19) 0.55801(8) 0.0796(12) Uani 1 1 d . U . . .
H62O H 1.140075 0.481692 0.572828 0.095 Uiso 1 1 calc R U . . .
H62P H 1.098648 0.524763 0.558107 0.095 Uiso 1 1 calc R U . . .
C627 C 1.1428(3) 0.4760(2) 0.54069(9) 0.0845(13) Uani 1 1 d . U . . .
H62Q H 1.185315 0.455164 0.539351 0.101 Uiso 1 1 calc R U . . .
H62R H 1.137092 0.496671 0.526018 0.101 Uiso 1 1 calc R U . . .
C628 C 1.0934(3) 0.4500(3) 0.54611(12) 0.1145(19) Uani 1 1 d D U . . .
H62S H 1.050776 0.470778 0.546657 0.137 Uiso 0.5 1 calc R U P J 1
H62T H 1.097566 0.433271 0.534152 0.137 Uiso 0.5 1 calc R U P J 1
H62U H 1.111030 0.425061 0.538061 0.137 Uiso 0.5 1 calc R U P K 2
H62V H 1.094357 0.436280 0.562246 0.137 Uiso 0.5 1 calc R U P K 2
C629 C 1.1006(7) 0.4182(4) 0.56809(18) 0.110(4) Uani 0.5 1 d D U P L 1
H62W H 1.068017 0.401596 0.571270 0.165 Uiso 0.5 1 calc DR U P L 1
H62X H 1.142598 0.397287 0.567470 0.165 Uiso 0.5 1 calc R U P L 1
H62Y H 1.095869 0.434746 0.579958 0.165 Uiso 0.5 1 calc R U P L 1
C62B C 1.0298(7) 0.4639(6) 0.5432(3) 0.158(6) Uani 0.5 1 d D U P L 2
H62Z H 1.010708 0.438598 0.548433 0.237 Uiso 0.5 1 calc R U P L 2
H62$ H 1.008358 0.487200 0.551718 0.237 Uiso 0.5 1 calc DR U P L 2
H629 H 1.025255 0.475828 0.527205 0.237 Uiso 0.5 1 calc R U P L 2
C630 C 1.1863(3) 0.56213(17) 0.53456(9) 0.0829(13) Uani 1 1 d . U . . .
H63A H 1.143281 0.582395 0.535487 0.099 Uiso 1 1 calc R U . . .
H63B H 1.191134 0.547902 0.521596 0.099 Uiso 1 1 calc R U . . .
C631 C 1.2344(3) 0.58995(19) 0.53006(12) 0.1051(17) Uani 1 1 d . U . . .
H63C H 1.237786 0.598396 0.544089 0.126 Uiso 1 1 calc R U . . .
H63D H 1.276506 0.572213 0.524804 0.126 Uiso 1 1 calc R U . . .
C632 C 1.2143(4) 0.6307(2) 0.51278(16) 0.140(2) Uani 1 1 d . U . . .
H63E H 1.174496 0.650070 0.518734 0.168 Uiso 1 1 calc R U . . .
H63F H 1.206051 0.622353 0.499388 0.168 Uiso 1 1 calc R U . . .
C633 C 1.2666(6) 0.6567(4) 0.5061(2) 0.203(5) Uani 1 1 d . U . . .
H63G H 1.252753 0.683454 0.494668 0.304 Uiso 1 1 calc R U . . .
H63H H 1.274258 0.665258 0.519305 0.304 Uiso 1 1 calc R U . . .
H63I H 1.305758 0.637590 0.499994 0.304 Uiso 1 1 calc R U . . .
N634 N -0.12389(18) 0.89521(14) 0.47344(8) 0.0817(11) Uani 1 1 d . . . . .
C635 C -0.1926(3) 0.9154(2) 0.48093(11) 0.0985(17) Uani 1 1 d . . . . .
H63J H -0.194641 0.923507 0.495551 0.118 Uiso 1 1 calc R U . . .
H63K H -0.207021 0.943477 0.470070 0.118 Uiso 1 1 calc R U . . .
C636 C -0.2388(3) 0.8885(2) 0.48342(11) 0.0974(17) Uani 1 1 d . . . . .
H63L H -0.229485 0.862514 0.495911 0.117 Uiso 1 1 calc R U . . .
H63M H -0.234658 0.877280 0.469515 0.117 Uiso 1 1 calc R U . . .
C637 C -0.3061(3) 0.9161(2) 0.48804(10) 0.0941(16) Uani 1 1 d . . . . .
H63N H -0.308898 0.928652 0.501435 0.113 Uiso 1 1 calc R U . . .
H63O H -0.315282 0.941372 0.475196 0.113 Uiso 1 1 calc R U . . .
C638 C -0.3549(3) 0.8915(3) 0.49178(12) 0.114(2) Uani 1 1 d . . . . .
H63P H -0.396644 0.911595 0.494631 0.171 Uiso 1 1 calc R U . . .
H63Q H -0.353453 0.879603 0.478463 0.171 Uiso 1 1 calc R U . . .
H63R H -0.347057 0.866860 0.504751 0.171 Uiso 1 1 calc R U . . .
C639 C -0.1000(3) 0.8514(2) 0.49055(10) 0.0902(15) Uani 1 1 d . . . . .
H63S H -0.109010 0.858187 0.505752 0.108 Uiso 1 1 calc R U . . .
H63T H -0.124800 0.830221 0.490296 0.108 Uiso 1 1 calc R U . . .
C640 C -0.0296(3) 0.82813(19) 0.48661(10) 0.0902(15) Uani 1 1 d . . . . .
H64A H -0.019265 0.822580 0.471152 0.108 Uiso 1 1 calc R U . . .
H64B H -0.004045 0.847855 0.488152 0.108 Uiso 1 1 calc R U . . .
C641 C -0.0124(3) 0.7840(2) 0.50326(12) 0.1040(18) Uani 1 1 d . . . . .
H64C H -0.021232 0.789661 0.518692 0.125 Uiso 1 1 calc R U . . .
H64D H -0.038989 0.764682 0.502098 0.125 Uiso 1 1 calc R U . . .
C642 C 0.0569(4) 0.7603(2) 0.49879(14) 0.123(2) Uani 1 1 d . . . . .
H64E H 0.066642 0.732112 0.509697 0.185 Uiso 1 1 calc R U . . .
H64F H 0.065574 0.754226 0.483600 0.185 Uiso 1 1 calc R U . . .
H64G H 0.083312 0.779180 0.500178 0.185 Uiso 1 1 calc R U . . .
C643 C -0.0874(3) 0.9282(2) 0.47255(13) 0.116(2) Uani 1 1 d . U . . .
H64H H -0.043676 0.916048 0.465926 0.139 Uiso 1 1 calc R U . . .
H64I H -0.105730 0.955477 0.461834 0.139 Uiso 1 1 calc R U . . .
C644 C -0.0827(3) 0.9416(2) 0.49241(13) 0.1140(17) Uani 1 1 d D U . . .
H64J H -0.039456 0.928470 0.496861 0.137 Uiso 0.5 1 calc R U P M 1
H64K H -0.113070 0.931039 0.504800 0.137 Uiso 0.5 1 calc R U P M 1
H64L H -0.056981 0.914298 0.501182 0.137 Uiso 0.5 1 calc R U P N 2
H64M H -0.126111 0.945334 0.500354 0.137 Uiso 0.5 1 calc R U P N 2
C645 C -0.0982(5) 0.9957(4) 0.48762(19) 0.089(2) Uani 0.5 1 d D U P O 1
H64N H -0.067691 1.005633 0.475066 0.107 Uiso 0.5 1 calc R U P O 1
H64O H -0.141038 1.008210 0.482738 0.107 Uiso 0.5 1 calc R U P O 1
C64B C -0.0615(6) 0.9773(4) 0.4973(2) 0.110(3) Uani 0.5 1 d D U P O 2
H64P H -0.030556 0.962269 0.508288 0.132 Uiso 0.5 1 calc DR U P O 2
H64Q H -0.036763 0.988767 0.483318 0.132 Uiso 0.5 1 calc R U P O 2
C646 C -0.0960(4) 1.0123(3) 0.50463(16) 0.143(2) Uani 1 1 d D U . . .
H64R H -0.105895 1.044910 0.500265 0.215 Uiso 0.5 1 calc R U P O 1
H64S H -0.126919 1.003581 0.517059 0.215 Uiso 0.5 1 calc R U P O 1
H64T H -0.053417 1.000998 0.509370 0.215 Uiso 0.5 1 calc R U P O 1
H64U H -0.068713 1.030324 0.506380 0.215 Uiso 0.5 1 calc R U P O 2
H64V H -0.125805 1.030001 0.493882 0.215 Uiso 0.5 1 calc R U P O 2
H64W H -0.119524 1.003186 0.519151 0.215 Uiso 0.5 1 calc R U P O 2
C647 C -0.1161(3) 0.88387(18) 0.45097(9) 0.0867(14) Uani 1 1 d . . . . .
H64X H -0.135003 0.858546 0.452645 0.104 Uiso 1 1 calc R U . . .
H64Y H -0.070195 0.873197 0.446415 0.104 Uiso 1 1 calc R U . . .
C648 C -0.1445(3) 0.92069(19) 0.43157(10) 0.1006(17) Uani 1 1 d . . . . .
H64Z H -0.191292 0.927829 0.434124 0.121 Uiso 1 1 calc R U . . .
H648 H -0.131060 0.948096 0.430698 0.121 Uiso 1 1 calc R U . . .
C649 C -0.1218(3) 0.9043(2) 0.41063(10) 0.0983(17) Uani 1 1 d . . . . .
H649 H -0.143028 0.880993 0.410538 0.118 Uiso 1 1 calc R U . . .
H64? H -0.075795 0.890159 0.410329 0.118 Uiso 1 1 calc R U . . .
C650 C -0.1330(4) 0.9396(3) 0.38970(13) 0.143(3) Uani 1 1 d . . . . .
H65A H -0.116668 0.926148 0.376510 0.215 Uiso 1 1 calc R U . . .
H65B H -0.178561 0.953323 0.389587 0.215 Uiso 1 1 calc R U . . .
H65C H -0.111220 0.962504 0.389378 0.215 Uiso 1 1 calc R U . . .
N651 N 0.7801(2) 0.92880(15) 0.00528(7) 0.0884(12) Uani 1 1 d . . . . .
C652 C 0.7457(3) 0.97535(17) 0.00856(8) 0.0799(12) Uani 1 1 d . . . . .
H65D H 0.777618 0.991183 0.009059 0.096 Uiso 1 1 calc R U . . .
H65E H 0.723369 0.991188 -0.004760 0.096 Uiso 1 1 calc R U . . .
C653 C 0.6986(3) 0.9789(2) 0.02904(10) 0.1020(17) Uani 1 1 d . . . . .
H65F H 0.719860 0.962124 0.042463 0.122 Uiso 1 1 calc R U . . .
H65G H 0.664676 0.965013 0.028242 0.122 Uiso 1 1 calc R U . . .
C654 C 0.6692(3) 1.02640(19) 0.03158(10) 0.0931(15) Uani 1 1 d . . . . .
H65H H 0.649000 1.043215 0.017933 0.112 Uiso 1 1 calc R U . . .
H65I H 0.635496 1.026641 0.044411 0.112 Uiso 1 1 calc R U . . .
C655 C 0.7145(4) 1.0497(3) 0.03519(11) 0.114(2) Uani 1 1 d . . . . .
H65J H 0.691946 1.080285 0.036677 0.170 Uiso 1 1 calc R U . . .
H65K H 0.733982 1.033878 0.048903 0.170 Uiso 1 1 calc R U . . .
H65L H 0.747508 1.050478 0.022383 0.170 Uiso 1 1 calc R U . . .
C656 C 0.8136(3) 0.9023(2) 0.02594(9) 0.1035(19) Uani 1 1 d . . . . .
H65M H 0.781045 0.898165 0.038877 0.124 Uiso 1 1 calc R U . . .
H65N H 0.837012 0.872341 0.023126 0.124 Uiso 1 1 calc R U . . .
C657 C 0.8600(4) 0.9235(3) 0.03236(11) 0.118(2) Uani 1 1 d . . . . .
H65O H 0.898807 0.920925 0.021513 0.142 Uiso 1 1 calc R U . . .
H65P H 0.840342 0.955435 0.032374 0.142 Uiso 1 1 calc R U . . .
C658 C 0.8761(4) 0.8984(3) 0.05572(13) 0.141(3) Uani 1 1 d . . . . .
H65Q H 0.837373 0.903242 0.066530 0.169 Uiso 1 1 calc R U . . .
H65R H 0.891073 0.866102 0.055806 0.169 Uiso 1 1 calc R U . . .
C659 C 0.9257(5) 0.9133(5) 0.06297(16) 0.206(6) Uani 1 1 d . . . . .
H65S H 0.934705 0.896410 0.078033 0.308 Uiso 1 1 calc R U . . .
H65T H 0.964391 0.907995 0.052472 0.308 Uiso 1 1 calc R U . . .
H65U H 0.910713 0.945120 0.063191 0.308 Uiso 1 1 calc R U . . .
C660 C 0.8277(3) 0.93336(18) -0.01564(9) 0.0882(14) Uani 1 1 d . . . . .
H66A H 0.803920 0.949716 -0.028550 0.106 Uiso 1 1 calc R U . . .
H66B H 0.854415 0.951981 -0.013733 0.106 Uiso 1 1 calc R U . . .
C661 C 0.8710(3) 0.8905(2) -0.02151(11) 0.1042(18) Uani 1 1 d . . . . .
H66C H 0.902159 0.877227 -0.010519 0.125 Uiso 1 1 calc R U . . .
H66D H 0.845623 0.869024 -0.020499 0.125 Uiso 1 1 calc R U . . .
C662 C 0.9053(3) 0.8983(3) -0.04454(10) 0.114(2) Uani 1 1 d . . . . .
H66E H 0.926427 0.922376 -0.045899 0.137 Uiso 1 1 calc R U . . .
H66F H 0.873867 0.908914 -0.055478 0.137 Uiso 1 1 calc R U . . .
C663 C 0.9545(3) 0.8578(3) -0.05076(12) 0.116(2) Uani 1 1 d . . . . .
H66G H 0.974642 0.865780 -0.066065 0.174 Uiso 1 1 calc R U . . .
H66H H 0.986625 0.847466 -0.040326 0.174 Uiso 1 1 calc R U . . .
H66I H 0.933965 0.833978 -0.049923 0.174 Uiso 1 1 calc R U . . .
C664 C 0.7334(3) 0.90356(19) 0.00328(9) 0.0929(16) Uani 1 1 d . . . . .
H66J H 0.701480 0.903894 0.016660 0.112 Uiso 1 1 calc R U . . .
H66K H 0.756391 0.872110 0.003185 0.112 Uiso 1 1 calc R U . . .
C665 C 0.6994(3) 0.9226(2) -0.01765(9) 0.0965(16) Uani 1 1 d . . . . .
H66L H 0.727782 0.913201 -0.030820 0.116 Uiso 1 1 calc R U . . .
H66M H 0.687719 0.955547 -0.020373 0.116 Uiso 1 1 calc R U . . .
C666 C 0.6394(3) 0.9057(2) -0.01447(10) 0.1057(19) Uani 1 1 d . . . . .
H66N H 0.650453 0.873027 -0.008964 0.127 Uiso 1 1 calc R U . . .
H66O H 0.623255 0.911987 -0.029143 0.127 Uiso 1 1 calc R U . . .
C667 C 0.5870(3) 0.9277(2) 0.00217(10) 0.1022(18) Uani 1 1 d . . . . .
H66P H 0.549916 0.915937 0.003658 0.153 Uiso 1 1 calc R U . . .
H66Q H 0.602500 0.921033 0.016826 0.153 Uiso 1 1 calc R U . . .
H66R H 0.575304 0.959992 -0.003352 0.153 Uiso 1 1 calc R U . . .
N668 N 0.79563(19) 0.41737(14) 0.02971(8) 0.0839(11) Uani 1 1 d . . . . .
C669 C 0.7722(3) 0.46115(18) 0.03730(9) 0.0914(16) Uani 1 1 d . . . . .
H66S H 0.803501 0.462958 0.046411 0.110 Uiso 1 1 calc R U . . .
H66T H 0.771815 0.485302 0.023812 0.110 Uiso 1 1 calc R U . . .
C670 C 0.7089(3) 0.47044(18) 0.05048(9) 0.0921(15) Uani 1 1 d . . . . .
H67A H 0.708086 0.445836 0.063691 0.110 Uiso 1 1 calc R U . . .
H67B H 0.676777 0.470739 0.041149 0.110 Uiso 1 1 calc R U . . .
C671 C 0.6904(4) 0.5142(2) 0.05849(12) 0.119(2) Uani 1 1 d . . . . .
H67C H 0.722937 0.513925 0.067643 0.142 Uiso 1 1 calc R U . . .
H67D H 0.691009 0.538713 0.045233 0.142 Uiso 1 1 calc R U . . .
C672 C 0.6277(4) 0.5239(3) 0.07185(13) 0.143(3) Uani 1 1 d . . . . .
H67E H 0.619913 0.552598 0.076258 0.214 Uiso 1 1 calc R U . . .
H67F H 0.594844 0.525178 0.062838 0.214 Uiso 1 1 calc R U . . .
H67G H 0.626844 0.500333 0.085300 0.214 Uiso 1 1 calc R U . . .
C673 C 0.7508(2) 0.41651(19) 0.01367(9) 0.0831(13) Uani 1 1 d . . . . .
H67H H 0.707584 0.420804 0.021834 0.100 Uiso 1 1 calc R U . . .
H67I H 0.750287 0.442617 0.001189 0.100 Uiso 1 1 calc R U . . .
C674 C 0.7635(4) 0.3771(3) 0.00385(13) 0.120(2) Uani 1 1 d . . . . .
H67J H 0.755417 0.351507 0.015608 0.144 Uiso 1 1 calc R U . . .
H67K H 0.808378 0.369235 -0.002583 0.144 Uiso 1 1 calc R U . . .
C675 C 0.7194(5) 0.3871(4) -0.01498(16) 0.162(4) Uani 1 1 d . . . . .
H67L H 0.674888 0.396398 -0.008394 0.194 Uiso 1 1 calc R U . . .
H67M H 0.728547 0.412480 -0.026639 0.194 Uiso 1 1 calc R U . . .
C676 C 0.7257(8) 0.3519(5) -0.0251(3) 0.254(7) Uani 1 1 d . U . . .
H67N H 0.696602 0.360994 -0.036576 0.381 Uiso 1 1 calc R U . . .
H67O H 0.769285 0.342880 -0.032091 0.381 Uiso 1 1 calc R U . . .
H67P H 0.715517 0.326765 -0.013808 0.381 Uiso 1 1 calc R U . . .
C677 C 0.8632(3) 0.4109(2) 0.01863(10) 0.0963(16) Uani 1 1 d . . . . .
H67Q H 0.889242 0.415196 0.028962 0.116 Uiso 1 1 calc R U . . .
H67R H 0.879142 0.379712 0.016610 0.116 Uiso 1 1 calc R U . . .
C678 C 0.8731(3) 0.4408(2) -0.00341(11) 0.111(2) Uani 1 1 d . . . . .
H67S H 0.855799 0.472212 -0.001859 0.133 Uiso 1 1 calc R U . . .
H67T H 0.850058 0.435264 -0.014327 0.133 Uiso 1 1 calc R U . . .
C679 C 0.9433(3) 0.4328(3) -0.01210(13) 0.127(3) Uani 1 1 d . . . . .
H67U H 0.949523 0.457485 -0.024775 0.152 Uiso 1 1 calc R U . . .
H67V H 0.967106 0.433180 -0.000056 0.152 Uiso 1 1 calc R U . . .
C680 C 0.9694(4) 0.3901(3) -0.01965(18) 0.168(4) Uani 1 1 d . . . . .
H68A H 1.014451 0.386599 -0.025049 0.252 Uiso 1 1 calc R U . . .
H68B H 0.964281 0.365456 -0.007086 0.252 Uiso 1 1 calc R U . . .
H68C H 0.946695 0.389767 -0.031811 0.252 Uiso 1 1 calc R U . . .
C681 C 0.7949(3) 0.37873(17) 0.04953(9) 0.0824(13) Uani 1 1 d . . . . .
H68D H 0.750223 0.378964 0.055268 0.099 Uiso 1 1 calc R U . . .
H68E H 0.814490 0.350607 0.044120 0.099 Uiso 1 1 calc R U . . .
C682 C 0.8277(3) 0.37853(19) 0.06837(11) 0.0969(16) Uani 1 1 d . . . . .
H68F H 0.800908 0.401039 0.076928 0.116 Uiso 1 1 calc R U . . .
H68G H 0.867785 0.387144 0.062314 0.116 Uiso 1 1 calc R U . . .
C683 C 0.8423(3) 0.33288(19) 0.08428(12) 0.106(2) Uani 1 1 d . . . . .
H68H H 0.802564 0.323587 0.089972 0.127 Uiso 1 1 calc R U . . .
H68I H 0.870798 0.310490 0.075975 0.127 Uiso 1 1 calc R U . . .
C684 C 0.8725(4) 0.3345(2) 0.10323(14) 0.132(3) Uani 1 1 d . . . . .
H68J H 0.881364 0.305057 0.113141 0.198 Uiso 1 1 calc R U . . .
H68K H 0.912173 0.343268 0.097610 0.198 Uiso 1 1 calc R U . . .
H68L H 0.844023 0.356348 0.111590 0.198 Uiso 1 1 calc R U . . .
N685 N -0.1587(5) 0.8400(4) 0.14149(18) 0.217(3) Uani 1 1 d D U . . .
C686 C -0.1596(5) 0.8065(5) 0.1629(2) 0.217(4) Uani 1 1 d D U . . .
H68M H -0.195048 0.793070 0.163519 0.261 Uiso 1 1 calc R U . . .
H68N H -0.170278 0.823004 0.175289 0.261 Uiso 1 1 calc DR U . . .
C687 C -0.1013(7) 0.7681(6) 0.1683(3) 0.295(6) Uani 1 1 d D U . . .
H68O H -0.072722 0.780147 0.174304 0.354 Uiso 1 1 calc R U . . .
H68P H -0.079453 0.760580 0.153838 0.354 Uiso 1 1 calc R U . . .
C688 C -0.1059(9) 0.7235(6) 0.1845(3) 0.337(7) Uani 1 1 d D U . . .
H68Q H -0.125523 0.730166 0.199343 0.405 Uiso 1 1 calc R U . . .
H68R H -0.062345 0.704859 0.186272 0.405 Uiso 1 1 calc R U . . .
C689 C -0.1448(11) 0.6945(8) 0.1775(4) 0.377(10) Uani 1 1 d D U . . .
H68S H -0.144331 0.667320 0.188959 0.566 Uiso 1 1 calc R U . . .
H68T H -0.188666 0.711992 0.176172 0.566 Uiso 1 1 calc R U . . .
H68U H -0.125246 0.686588 0.163052 0.566 Uiso 1 1 calc R U . . .
C690 C -0.1292(5) 0.8239(5) 0.12047(19) 0.200(3) Uani 1 1 d D U . . .
H69A H -0.131889 0.849099 0.107422 0.240 Uiso 1 1 calc R U . . .
H69B H -0.084205 0.807810 0.121503 0.240 Uiso 1 1 calc R U . . .
C691 C -0.1664(7) 0.7936(6) 0.1185(2) 0.243(4) Uani 1 1 d D U . . .
H69C H -0.212363 0.808117 0.119143 0.292 Uiso 1 1 calc R U . . .
H69D H -0.158673 0.765660 0.129898 0.292 Uiso 1 1 calc R U . . .
C692 C -0.1376(7) 0.7863(6) 0.0952(2) 0.257(5) Uani 1 1 d D U . . .
H69E H -0.165804 0.773395 0.089545 0.308 Uiso 1 1 calc R U . . .
H69F H -0.138540 0.815974 0.085447 0.308 Uiso 1 1 calc R U . . .
C693 C -0.0719(6) 0.7577(6) 0.0920(2) 0.257(6) Uani 1 1 d D U . . .
H69G H -0.060187 0.756285 0.076085 0.386 Uiso 1 1 calc R U . . .
H69H H -0.042476 0.770456 0.096788 0.386 Uiso 1 1 calc R U . . .
H69I H -0.069892 0.727640 0.100908 0.386 Uiso 1 1 calc R U . . .
C694 C -0.2201(6) 0.8734(5) 0.1414(2) 0.229(4) Uani 1 1 d D U . . .
H69J H -0.223418 0.891326 0.152807 0.274 Uiso 1 1 calc R U . . .
H69K H -0.254511 0.857936 0.145742 0.274 Uiso 1 1 calc R U . . .
C695 C -0.2295(6) 0.9059(5) 0.1177(2) 0.225(4) Uani 1 1 d D U . . .
H69L H -0.200180 0.925442 0.114610 0.270 Uiso 1 1 calc R U . . .
H69M H -0.218862 0.888055 0.105905 0.270 Uiso 1 1 calc R U . . .
C696 C -0.2986(6) 0.9353(4) 0.1168(2) 0.200(4) Uani 1 1 d D U . . .
H69N H -0.329112 0.916510 0.120446 0.240 Uiso 1 1 calc R U . . .
H69O H -0.309169 0.955558 0.127539 0.240 Uiso 1 1 calc R U . . .
C697 C -0.2997(6) 0.9615(3) 0.09273(19) 0.176(4) Uani 1 1 d D U . . .
H69P H -0.342181 0.981059 0.090763 0.264 Uiso 1 1 calc R U . . .
H69Q H -0.268954 0.979561 0.089493 0.264 Uiso 1 1 calc R U . . .
H69R H -0.288764 0.940775 0.082448 0.264 Uiso 1 1 calc R U . . .
C698 C -0.1121(6) 0.8677(6) 0.1433(2) 0.232(4) Uani 1 1 d D U . . .
H69S H -0.068718 0.848984 0.140241 0.278 Uiso 1 1 calc R U . . .
H69T H -0.117856 0.893717 0.130651 0.278 Uiso 1 1 calc R U . . .
C699 C -0.1123(6) 0.8848(5) 0.1630(2) 0.217(4) Uani 1 1 d D U . . .
H69U H -0.116459 0.860974 0.176338 0.260 Uiso 1 1 calc DR U . . .
H69V H -0.150703 0.909670 0.164025 0.260 Uiso 1 1 calc R U . . .
C700 C -0.0548(6) 0.9017(5) 0.1646(2) 0.205(4) Uani 1 1 d D U . . .
H70A H -0.051991 0.901110 0.180436 0.245 Uiso 0.5 1 calc R U P P 1
H70B H -0.015336 0.881932 0.158710 0.245 Uiso 0.5 1 calc R U P P 1
H70C H -0.020029 0.875482 0.169439 0.245 Uiso 0.5 1 calc R U P Q 2
H70D H -0.040295 0.916423 0.149309 0.245 Uiso 0.5 1 calc R U P Q 2
C701 C -0.0618(14) 0.9494(7) 0.1509(5) 0.230(8) Uani 0.5 1 d D U P R 1
H70E H -0.025187 0.959877 0.152000 0.344 Uiso 0.5 1 calc R U P R 1
H70F H -0.064007 0.949831 0.135206 0.344 Uiso 0.5 1 calc R U P R 1
H70G H -0.100586 0.968970 0.156888 0.344 Uiso 0.5 1 calc R U P R 1
C70B C -0.0649(13) 0.9343(9) 0.1803(4) 0.210(7) Uani 0.5 1 d D U P R 2
H70H H -0.025350 0.942512 0.179838 0.314 Uiso 0.5 1 calc R U P R 2
H70I H -0.098061 0.961064 0.175421 0.314 Uiso 0.5 1 calc R U P R 2
H70J H -0.077719 0.919970 0.195626 0.314 Uiso 0.5 1 calc R U P R 2
O703 O 1.1344(3) 0.22073(17) 0.53380(8) 0.1382(18) Uani 1 1 d . U . . .
O705 O 1.0295(3) 0.27682(15) 0.57802(8) 0.1152(14) Uani 1 1 d D U . . .
H705 H 1.035(4) 0.287(2) 0.5889(9) 0.173 Uiso 1 1 d D U . . .
C702 C 1.1791(4) 0.2185(3) 0.56461(16) 0.151(3) Uani 1 1 d . U . . .
H70K H 1.198691 0.187651 0.562934 0.226 Uiso 1 1 calc R U . . .
H70L H 1.152920 0.218631 0.579123 0.226 Uiso 1 1 calc R U . . .
H70M H 1.212264 0.233697 0.563857 0.226 Uiso 1 1 calc R U . . .
C703 C 1.1414(4) 0.2405(3) 0.54742(12) 0.1164(19) Uani 1 1 d . U . . .
C704 C 1.1056(4) 0.2904(2) 0.54512(12) 0.124(2) Uani 1 1 d . U . . .
H70N H 1.108396 0.304702 0.529017 0.148 Uiso 1 1 calc R U . . .
H70O H 1.127386 0.304808 0.552710 0.148 Uiso 1 1 calc R U . . .
C705 C 1.0344(4) 0.2997(2) 0.55492(11) 0.1169(19) Uani 1 1 d . U . . .
C706 C 0.9979(5) 0.2792(3) 0.54407(15) 0.151(3) Uani 1 1 d . U . . .
H70P H 0.998596 0.292862 0.528077 0.226 Uiso 1 1 calc R U . . .
H70Q H 1.017269 0.247105 0.545865 0.226 Uiso 1 1 calc R U . . .
H70R H 0.954042 0.284261 0.551170 0.226 Uiso 1 1 calc R U . . .
C707 C 1.0047(5) 0.3489(3) 0.55257(14) 0.160(3) Uani 1 1 d . U . . .
H70S H 1.008776 0.363477 0.536707 0.239 Uiso 1 1 calc R U . . .
H70T H 0.959791 0.353896 0.558461 0.239 Uiso 1 1 calc R U . . .
H70U H 1.026226 0.361462 0.561011 0.239 Uiso 1 1 calc DR U . . .
O709 O 0.7118(3) 0.77108(17) 0.74561(6) 0.149(2) Uani 1 1 d . U . . .
O711 O 0.8916(3) 0.7421(2) 0.70480(9) 0.1411(19) Uani 1 1 d D U . . .
H711 H 0.869(3) 0.741(4) 0.6952(10) 0.212 Uiso 1 1 d D U . . .
C708 C 0.6783(4) 0.8373(2) 0.71952(11) 0.122(2) Uani 1 1 d . U . . .
H70V H 0.635427 0.836413 0.726571 0.183 Uiso 1 1 calc R U . . .
H70W H 0.679719 0.842069 0.703211 0.183 Uiso 1 1 calc R U . . .
H70X H 0.690035 0.861750 0.723338 0.183 Uiso 1 1 calc R U . . .
C709 C 0.7236(4) 0.7943(2) 0.72779(8) 0.1063(17) Uani 1 1 d . U . . .
C710 C 0.7843(4) 0.7828(2) 0.71303(8) 0.1030(16) Uani 1 1 d . U . . .
H71A H 0.800694 0.809706 0.708099 0.124 Uiso 1 1 calc R U . . .
H71B H 0.774399 0.775980 0.699472 0.124 Uiso 1 1 calc R U . . .
C711 C 0.8370(4) 0.7448(2) 0.72226(11) 0.1097(17) Uani 1 1 d . U . . .
C712 C 0.8211(4) 0.7000(2) 0.72830(12) 0.127(2) Uani 1 1 d . U . . .
H71C H 0.784751 0.700917 0.739934 0.191 Uiso 1 1 calc R U . . .
H71D H 0.810582 0.693431 0.714960 0.191 Uiso 1 1 calc R U . . .
H71E H 0.857606 0.676799 0.733907 0.191 Uiso 1 1 calc R U . . .
C713 C 0.8615(5) 0.7538(2) 0.74152(12) 0.130(2) Uani 1 1 d . U . . .
H71F H 0.827920 0.756247 0.754136 0.195 Uiso 1 1 calc R U . . .
H71G H 0.897818 0.729316 0.746188 0.195 Uiso 1 1 calc R U . . .
H71H H 0.874564 0.781786 0.736738 0.195 Uiso 1 1 calc R U . . .
O715 O 0.2672(5) 0.9049(4) 0.62648(17) 0.244(4) Uani 1 1 d . U . . .
O717 O 0.2329(2) 0.88234(16) 0.58926(9) 0.1209(15) Uani 1 1 d D . . . .
H717 H 0.266(3) 0.859(2) 0.5885(11) 0.181 Uiso 1 1 d D U . . .
C714 C 0.3508(4) 0.9399(2) 0.61153(14) 0.129(2) Uani 1 1 d . U . . .
H71I H 0.367062 0.921659 0.625458 0.193 Uiso 1 1 calc R U . . .
H71J H 0.347200 0.971325 0.611122 0.193 Uiso 1 1 calc R U . . .
H71K H 0.379817 0.930611 0.598670 0.193 Uiso 1 1 calc R U . . .
C715 C 0.2876(4) 0.9339(3) 0.61054(15) 0.125(2) Uani 1 1 d . U . . .
C716 C 0.2523(5) 0.9516(3) 0.59272(17) 0.153(3) Uani 1 1 d . U . . .
H71L H 0.267562 0.977519 0.583796 0.184 Uiso 1 1 calc R U . . .
H71M H 0.208183 0.963411 0.599030 0.184 Uiso 1 1 calc R U . . .
C717 C 0.2496(3) 0.9235(2) 0.57619(11) 0.1015(17) Uani 1 1 d . . . . .
C718 C 0.3163(4) 0.9096(3) 0.56391(13) 0.129(3) Uani 1 1 d . . . . .
H71N H 0.345811 0.892285 0.574837 0.193 Uiso 1 1 calc R U . . .
H71O H 0.315761 0.891299 0.553341 0.193 Uiso 1 1 calc R U . . .
H71P H 0.330026 0.936220 0.555697 0.193 Uiso 1 1 calc R U . . .
C719 C 0.2017(4) 0.9491(3) 0.56213(14) 0.147(3) Uani 1 1 d . U . . .
H71Q H 0.213278 0.976308 0.553560 0.221 Uiso 1 1 calc R U . . .
H71R H 0.197652 0.931470 0.551778 0.221 Uiso 1 1 calc R U . . .
H71S H 0.161180 0.957119 0.571432 0.221 Uiso 1 1 calc R U . . .
O721 O 0.0798(3) 0.7684(2) 0.59176(9) 0.150(2) Uani 1 1 d . . . . .
O723 O 0.0620(2) 0.83833(15) 0.52700(7) 0.1063(12) Uani 1 1 d D . . . .
H723 H 0.086(3) 0.846(3) 0.5150(9) 0.159 Uiso 1 1 d D U . . .
C720 C 0.0868(3) 0.7469(2) 0.55877(14) 0.116(2) Uani 1 1 d . . . . .
H72A H 0.115783 0.720186 0.566312 0.174 Uiso 1 1 calc R U . . .
H72B H 0.108891 0.759765 0.544675 0.174 Uiso 1 1 calc R U . . .
H72C H 0.050305 0.738859 0.555600 0.174 Uiso 1 1 calc R U . . .
C721 C 0.0654(3) 0.7791(2) 0.57309(12) 0.0990(18) Uani 1 1 d . . . . .
C722 C 0.0250(3) 0.8254(2) 0.56541(10) 0.0964(17) Uani 1 1 d . . . . .
H72D H 0.010560 0.839929 0.578517 0.116 Uiso 1 1 calc R U . . .
H72E H -0.013174 0.822764 0.560164 0.116 Uiso 1 1 calc R U . . .
C723 C 0.0563(2) 0.85593(16) 0.54684(9) 0.0769(12) Uani 1 1 d . . . . .
C724 C 0.0148(4) 0.9017(2) 0.54307(15) 0.141(3) Uani 1 1 d . . . . .
H72F H 0.010234 0.914359 0.556379 0.212 Uiso 1 1 calc R U . . .
H72G H 0.033584 0.920158 0.530087 0.212 Uiso 1 1 calc DR U . . .
H72H H -0.026904 0.900924 0.540243 0.212 Uiso 1 1 calc R U . . .
C725 C 0.1214(3) 0.8552(2) 0.55021(12) 0.1073(19) Uani 1 1 d . . . . .
H72I H 0.119589 0.866944 0.563599 0.161 Uiso 1 1 calc R U . . .
H72J H 0.147720 0.824469 0.552139 0.161 Uiso 1 1 calc R U . . .
H72K H 0.139675 0.873632 0.537094 0.161 Uiso 1 1 calc R U . . .
O727 O 0.0886(3) 0.70111(17) -0.01330(10) 0.1360(17) Uani 1 1 d . U . . .
O729 O 0.0919(2) 0.79889(15) 0.01769(7) 0.0993(11) Uani 1 1 d D U . . .
H729 H 0.105(4) 0.808(2) 0.0276(8) 0.149 Uiso 1 1 d D U . . .
C726 C 0.1430(5) 0.7565(4) -0.02203(17) 0.172(4) Uani 1 1 d . U . . .
H72L H 0.178821 0.732302 -0.025947 0.257 Uiso 1 1 calc R U . . .
H72M H 0.154726 0.770414 -0.011454 0.257 Uiso 1 1 calc R U . . .
H72N H 0.131881 0.778821 -0.035616 0.257 Uiso 1 1 calc R U . . .
C727 C 0.0885(4) 0.7385(2) -0.01164(14) 0.1186(19) Uani 1 1 d . U . . .
C728 C 0.0329(3) 0.7660(3) 0.00098(13) 0.1152(18) Uani 1 1 d . U . . .
H72O H -0.002409 0.751361 0.004222 0.138 Uiso 1 1 calc R U . . .
H72P H 0.018517 0.795626 -0.008714 0.138 Uiso 1 1 calc R U . . .
C729 C 0.0476(3) 0.7723(2) 0.02302(12) 0.1046(17) Uani 1 1 d . U . . .
C730 C 0.0743(5) 0.7291(3) 0.03739(16) 0.163(3) Uani 1 1 d . U . . .
H73A H 0.043444 0.711069 0.040972 0.244 Uiso 1 1 calc R U . . .
H73B H 0.113200 0.713467 0.029454 0.244 Uiso 1 1 calc R U . . .
H73C H 0.083794 0.734171 0.051278 0.244 Uiso 1 1 calc R U . . .
C731 C -0.0125(4) 0.7979(4) 0.03481(19) 0.178(4) Uani 1 1 d . U . . .
H73D H -0.043856 0.780273 0.038669 0.267 Uiso 1 1 calc R U . . .
H73E H -0.002995 0.803733 0.048521 0.267 Uiso 1 1 calc R U . . .
H73F H -0.029445 0.826280 0.024858 0.267 Uiso 1 1 calc R U . . .
O733 O 0.1245(2) 0.97708(17) 0.00350(9) 0.1227(15) Uani 1 1 d . . . . .
O735 O 0.0357(4) 0.8833(3) -0.01144(14) 0.191(3) Uani 1 1 d D U . . .
H735 H 0.060(2) 0.8596(14) -0.0055(10) 0.287 Uiso 1 1 d D U . . .
C732 C 0.0936(4) 0.9486(3) 0.04162(12) 0.132(3) Uani 1 1 d . . . . .
H73G H 0.126311 0.922939 0.047996 0.197 Uiso 1 1 calc R U . . .
H73H H 0.051732 0.945037 0.048747 0.197 Uiso 1 1 calc R U . . .
H73I H 0.099877 0.975948 0.044283 0.197 Uiso 1 1 calc R U . . .
C733 C 0.0977(3) 0.9512(3) 0.01765(13) 0.111(2) Uani 1 1 d . . . . .
C734 C 0.0637(4) 0.9224(3) 0.01171(13) 0.122(2) Uani 1 1 d . . . . .
H73J H 0.017803 0.934899 0.015602 0.147 Uiso 1 1 calc R U . . .
H73K H 0.075376 0.892703 0.021595 0.147 Uiso 1 1 calc R U . . .
C735 C 0.0732(5) 0.9154(3) -0.01249(14) 0.135(3) Uani 1 1 d D U . . .
C736 C 0.1395(5) 0.8957(3) -0.02012(17) 0.166(4) Uani 1 1 d . U . . .
H73L H 0.164781 0.916755 -0.020871 0.249 Uiso 1 1 calc R U . . .
H73M H 0.155592 0.868041 -0.009575 0.249 Uiso 1 1 calc R U . . .
H73N H 0.142364 0.889284 -0.035026 0.249 Uiso 1 1 calc R U . . .
C737 C 0.0439(6) 0.9572(4) -0.02768(17) 0.189(4) Uani 1 1 d . U . . .
H73O H -0.000157 0.968538 -0.021637 0.284 Uiso 1 1 calc R U . . .
H73P H 0.067447 0.979516 -0.028846 0.284 Uiso 1 1 calc R U . . .
H73Q H 0.045082 0.951245 -0.042574 0.284 Uiso 1 1 calc R U . . .
O739 O 0.8174(3) 0.5447(2) 0.04739(10) 0.154(2) Uani 1 1 d . . . . .
O741 O 0.9457(3) 0.4516(2) 0.05369(11) 0.1431(19) Uani 1 1 d D . . . .
H741 H 0.9832(14) 0.451(2) 0.0467(15) 0.215 Uiso 1 1 d D U . . .
C738 C 0.8971(5) 0.5383(4) 0.01736(13) 0.156(4) Uani 1 1 d . . . . .
H73R H 0.864974 0.532855 0.010138 0.234 Uiso 1 1 calc R U . . .
H73S H 0.936144 0.514530 0.016323 0.234 Uiso 1 1 calc R U . . .
H73T H 0.905715 0.567063 0.009806 0.234 Uiso 1 1 calc R U . . .
C739 C 0.8750(4) 0.5391(2) 0.03989(13) 0.114(2) Uani 1 1 d . . . . .
C740 C 0.9247(4) 0.5284(2) 0.05588(12) 0.118(2) Uani 1 1 d . . . . .
H74A H 0.965127 0.532655 0.047117 0.142 Uiso 1 1 calc R U . . .
H74B H 0.911084 0.549662 0.066149 0.142 Uiso 1 1 calc R U . . .
C741 C 0.9354(3) 0.4823(2) 0.06938(11) 0.1038(17) Uani 1 1 d . . . . .
C742 C 0.9958(4) 0.4708(3) 0.08028(14) 0.135(3) Uani 1 1 d . . . . .
H74C H 1.003020 0.440344 0.089198 0.202 Uiso 1 1 calc R U . . .
H74D H 1.031646 0.472961 0.068642 0.202 Uiso 1 1 calc R U . . .
H74E H 0.991796 0.491668 0.090050 0.202 Uiso 1 1 calc R U . . .
C743 C 0.8808(4) 0.4722(3) 0.08595(16) 0.151(3) Uani 1 1 d . . . . .
H74F H 0.892466 0.441117 0.093963 0.226 Uiso 1 1 calc R U . . .
H74G H 0.869999 0.491977 0.096693 0.226 Uiso 1 1 calc R U . . .
H74H H 0.844138 0.476879 0.078011 0.226 Uiso 1 1 calc R U . . .
O745 O 0.8968(5) 0.1037(4) 0.08026(19) 0.238(4) Uani 1 1 d . U . . .
O747 O 0.8670(4) 0.1999(4) 0.12120(18) 0.223(3) Uani 1 1 d D U . . .
H747 H 0.8978(13) 0.2114(14) 0.118(2) 0.334 Uiso 1 1 d D U . . .
C744 C 0.9779(7) 0.0535(5) 0.1002(3) 0.245(6) Uani 1 1 d . U . . .
H74I H 1.005028 0.048392 0.086225 0.367 Uiso 1 1 calc R U . . .
H74J H 0.957982 0.028752 0.106253 0.367 Uiso 1 1 calc R U . . .
H74K H 1.003559 0.055424 0.111073 0.367 Uiso 1 1 calc R U . . .
C745 C 0.9291(6) 0.0950(5) 0.0956(2) 0.193(4) Uani 1 1 d . U . . .
C746 C 0.9164(4) 0.1341(4) 0.1099(2) 0.174(3) Uani 1 1 d . U . . .
H74L H 0.909157 0.120371 0.126012 0.208 Uiso 1 1 calc R U . . .
H74M H 0.955920 0.143919 0.107827 0.208 Uiso 1 1 calc R U . . .
C747 C 0.8641(5) 0.1743(4) 0.1052(2) 0.166(3) Uani 1 1 d . U . . .
C748 C 0.8010(4) 0.1661(4) 0.11028(19) 0.178(4) Uani 1 1 d . U . . .
H74N H 0.796059 0.148742 0.099940 0.267 Uiso 1 1 calc R U . . .
H74O H 0.795911 0.149423 0.125723 0.267 Uiso 1 1 calc R U . . .
H74P H 0.768896 0.194613 0.108593 0.267 Uiso 1 1 calc R U . . .
C749 C 0.8758(5) 0.2009(4) 0.08155(19) 0.182(4) Uani 1 1 d . U . . .
H74Q H 0.873968 0.183803 0.070601 0.273 Uiso 1 1 calc R U . . .
H74R H 0.843304 0.229212 0.079476 0.273 Uiso 1 1 calc R U . . .
H74S H 0.917686 0.206788 0.079367 0.273 Uiso 1 1 calc R U . . .
O751 O 0.8299(4) 0.7995(3) 0.03129(17) 0.220(4) Uani 1 1 d . U . . .
O753 O 0.7674(2) 0.7257(2) 0.01618(9) 0.1404(19) Uani 1 1 d D U . . .
H753 H 0.7386(18) 0.720(3) 0.0263(6) 0.211 Uiso 1 1 d D U . . .
C750 C 0.7221(4) 0.7967(2) 0.04955(13) 0.125(2) Uani 1 1 d . U . . .
H75D H 0.715161 0.828725 0.048668 0.188 Uiso 1 1 calc R U . . .
H75E H 0.712782 0.782046 0.065147 0.188 Uiso 1 1 calc R U . . .
H75F H 0.694257 0.791983 0.040227 0.188 Uiso 1 1 calc R U . . .
C751 C 0.7922(6) 0.7767(3) 0.0410(2) 0.166(3) Uani 1 1 d . U . . .
C752 C 0.8186(5) 0.7277(3) 0.04586(17) 0.145(2) Uani 1 1 d . U . . .
H75G H 0.858992 0.720319 0.052315 0.174 Uiso 1 1 calc R U . . .
H75H H 0.788680 0.713483 0.057001 0.174 Uiso 1 1 calc R U . . .
C753 C 0.8295(4) 0.7102(3) 0.02511(18) 0.147(3) Uani 1 1 d D U . . .
C754 C 0.8469(5) 0.6592(3) 0.0329(2) 0.188(4) Uani 1 1 d . U . . .
H75I H 0.815269 0.650517 0.045030 0.281 Uiso 1 1 calc R U . . .
H75J H 0.847922 0.645312 0.020275 0.281 Uiso 1 1 calc R U . . .
H75K H 0.888687 0.649273 0.038250 0.281 Uiso 1 1 calc R U . . .
C755 C 0.8739(5) 0.7266(4) 0.0070(2) 0.205(5) Uani 1 1 d . U . . .
H75L H 0.877075 0.712619 -0.005787 0.307 Uiso 1 1 calc R U . . .
H75M H 0.858728 0.759005 0.002341 0.307 Uiso 1 1 calc R U . . .
H75N H 0.915597 0.719222 0.012162 0.307 Uiso 1 1 calc R U . . .
O757 O 0.5092(4) 0.8673(2) 0.73307(10) 0.178(3) Uani 1 1 d . U . . .
C756 C 0.5261(6) 0.8554(3) 0.77109(15) 0.170(4) Uani 1 1 d . U . . .
H75O H 0.569812 0.841414 0.765728 0.255 Uiso 1 1 calc R U . . .
H75P H 0.507936 0.833198 0.782042 0.255 Uiso 1 1 calc R U . . .
H75Q H 0.525688 0.879791 0.778176 0.255 Uiso 1 1 calc R U . . .
C757 C 0.4880(6) 0.8733(3) 0.75181(16) 0.160(3) Uani 1 1 d . U . . .
C758 C 0.4239(7) 0.9037(5) 0.7556(2) 0.228(5) Uani 1 1 d . U . . .
H75R H 0.420675 0.931691 0.744504 0.342 Uiso 1 1 calc R U . . .
H75S H 0.417463 0.909968 0.770711 0.342 Uiso 1 1 calc R U . . .
H75T H 0.391591 0.889527 0.754098 0.342 Uiso 1 1 calc R U . . .
O759 O 1.0379(2) 0.32610(16) 0.60845(10) 0.1247(16) Uani 1 1 d D . . . .
H75U H 1.068(4) 0.324(3) 0.6165(15) 0.187 Uiso 1 1 d D U . . .
H75V H 1.013(3) 0.3522(16) 0.6094(16) 0.187 Uiso 1 1 d D 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
P1 O3 1.497(2) . ?
P1 O2 1.499(2) . ?
P1 O1 1.555(2) . ?
P1 O4 1.615(3) . ?
P2 O6 1.495(2) . ?
P2 O5 1.496(3) . ?
P2 O7 1.559(2) . ?
P2 O4 1.609(2) . ?
O1 H1 0.844(19) . ?
O7 H7 0.864(19) . ?
P3 O10 1.494(2) . ?
P3 O9 1.495(2) . ?
P3 O8 1.556(2) . ?
P3 O11 1.611(3) . ?
P4 O15 1.494(2) . ?
P4 O14 1.494(3) . ?
P4 O12 1.555(2) . ?
P4 O11 1.615(2) . ?
O8 H8 0.838(19) . ?
O12 H12O 0.840(19) . ?
P5 O17 1.494(2) . ?
P5 O16 1.497(2) . ?
P5 O18 1.564(2) . ?
P5 O19 1.608(3) . ?
P6 O21 1.489(2) . ?
P6 O20 1.498(3) . ?
P6 O22 1.557(2) . ?
P6 O19 1.614(2) . ?
O18 H18 0.831(19) . ?
O22 H22 0.820(19) . ?
P7 O23 1.488(2) . ?
P7 O25 1.500(2) . ?
P7 O24 1.560(3) . ?
P7 O26 1.611(3) . ?
P8 O30 1.492(2) . ?
P8 O27 1.499(3) . ?
P8 O29 1.562(2) . ?
P8 O26 1.612(3) . ?
O24 H24O 0.838(19) . ?
O29 H29O 0.838(19) . ?
P9 O31 1.499(2) . ?
P9 O32 1.499(2) . ?
P9 O33 1.549(2) . ?
P9 O34 1.617(2) . ?
P10 O36 1.487(3) . ?
P10 O35 1.495(3) . ?
P10 O37 1.550(2) . ?
P10 O34 1.597(2) . ?
O33 H33 0.868(19) . ?
O37 H37 0.853(19) . ?
P11 O38 1.487(3) . ?
P11 O40 1.498(3) . ?
P11 O39 1.553(3) . ?
P11 O41 1.604(3) . ?
P12 O45 1.499(3) . ?
P12 O42 1.502(3) . ?
P12 O44 1.550(2) . ?
P12 O41 1.627(3) . ?
O39 H39O 0.88(2) . ?
O44 H44O 0.864(19) . ?
P13 O48 1.495(2) . ?
P13 O47 1.504(2) . ?
P13 O46 1.542(2) . ?
P13 O49 1.613(2) . ?
P14 O52 1.492(2) . ?
P14 O50 1.493(3) . ?
P14 O51 1.556(2) . ?
P14 O49 1.616(2) . ?
O46 H46 0.835(19) . ?
O51 H51 0.834(19) . ?
P15 O55 1.493(2) . ?
P15 O54 1.497(2) . ?
P15 O53 1.559(2) . ?
P15 O56 1.613(3) . ?
P16 O60 1.497(3) . ?
P16 O57 1.508(2) . ?
P16 O59 1.541(3) . ?
P16 O56 1.611(2) . ?
O53 H53 0.840(19) . ?
O59 H59O 0.825(19) . ?
O13 C13 1.207(5) . ?
O28 C28 1.217(5) . ?
O43 C43 1.231(5) . ?
O58 C58 1.220(4) . ?
N1 C5 1.342(6) . ?
N1 N2 1.352(5) . ?
N1 C59 1.438(5) . ?
N2 N3 1.301(6) . ?
N3 C4 1.383(6) . ?
N7 C8 1.335(5) . ?
N7 C6 1.343(5) . ?
N12 C13 1.348(5) . ?
N12 C8 1.412(5) . ?
N12 H12 0.896(19) . ?
N16 C20 1.349(6) . ?
N16 N17 1.352(5) . ?
N16 C14 1.462(6) . ?
N17 N18 1.316(6) . ?
N18 C19 1.350(6) . ?
N22 C23 1.328(6) . ?
N22 C21 1.351(5) . ?
N27 C28 1.352(6) . ?
N27 C23 1.401(5) . ?
N27 H27 0.893(19) . ?
N31 N32 1.346(5) . ?
N31 C35 1.352(5) . ?
N31 C29 1.449(6) . ?
N32 N33 1.310(6) . ?
N33 C34 1.370(6) . ?
N37 C38 1.339(6) . ?
N37 C36 1.340(5) . ?
N42 C43 1.356(5) . ?
N42 C38 1.398(5) . ?
N42 H42 0.908(19) . ?
N46 C50 1.338(5) . ?
N46 N47 1.354(4) . ?
N46 C44 1.467(5) . ?
N47 N48 1.306(5) . ?
N48 C49 1.359(5) . ?
N52 C53 1.324(5) . ?
N52 C51 1.338(5) . ?
N57 C58 1.348(5) . ?
N57 C53 1.398(5) . ?
N57 H57 0.915(19) . ?
C4 C5 1.359(6) . ?
C4 C6 1.459(7) . ?
C5 H5 0.9500 . ?
C6 C11 1.403(6) . ?
C8 C9 1.392(6) . ?
C9 C10 1.379(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C13 C14 1.555(6) . ?
C14 C15 1.523(7) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 C20 1.364(6) . ?
C19 C21 1.464(7) . ?
C20 H20 0.9500 . ?
C21 C26 1.386(6) . ?
C23 C24 1.402(5) . ?
C24 C25 1.392(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C29 1.528(6) . ?
C29 C30 1.528(6) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 C35 1.366(7) . ?
C34 C36 1.456(7) . ?
C35 H35 0.9500 . ?
C36 C41 1.397(7) . ?
C38 C39 1.397(7) . ?
C39 C40 1.371(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.366(8) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C43 C44 1.516(6) . ?
C44 C45 1.522(6) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C49 C50 1.375(5) . ?
C49 C51 1.459(5) . ?
C50 H50 0.9500 . ?
C51 C56 1.386(5) . ?
C53 C54 1.409(5) . ?
C54 C55 1.371(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C58 C59 1.539(5) . ?
C59 C60 1.529(6) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O73 C73 1.219(5) . ?
O88 C88 1.222(4) . ?
O103 C103 1.227(5) . ?
O118 C118 1.225(5) . ?
N61 C65 1.338(5) . ?
N61 N62 1.343(5) . ?
N61 C119 1.462(6) . ?
N62 N63 1.305(6) . ?
N63 C64 1.371(6) . ?
N67 C68 1.328(6) . ?
N67 C66 1.335(6) . ?
N72 C73 1.357(5) . ?
N72 C68 1.407(5) . ?
N72 H72 0.921(19) . ?
N76 N77 1.346(5) . ?
N76 C80 1.349(5) . ?
N76 C74 1.457(5) . ?
N77 N78 1.313(5) . ?
N78 C79 1.361(5) . ?
N82 C83 1.331(5) . ?
N82 C81 1.336(5) . ?
N87 C88 1.351(4) . ?
N87 C83 1.409(5) . ?
N87 H87 0.904(19) . ?
N91 C95 1.338(4) . ?
N91 N92 1.345(4) . ?
N91 C89 1.471(4) . ?
N92 N93 1.314(4) . ?
N93 C94 1.359(4) . ?
N97 C98 1.323(5) . ?
N97 C96 1.334(5) . ?
N102 C103 1.341(5) . ?
N102 C98 1.408(5) . ?
N102 H102 0.897(19) . ?
N106 C110 1.333(7) . ?
N106 N107 1.352(5) . ?
N106 C104 1.471(6) . ?
N107 N108 1.302(6) . ?
N108 C109 1.371(6) . ?
N112 C113 1.330(6) . ?
N112 C111 1.342(6) . ?
N117 C118 1.346(6) . ?
N117 C113 1.411(6) . ?
N117 H117 0.899(19) . ?
C64 C65 1.363(7) . ?
C64 C66 1.464(7) . ?
C65 H65 0.9500 . ?
C66 C71 1.374(7) . ?
C68 C69 1.391(7) . ?
C69 C70 1.370(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.401(9) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C73 C74 1.509(6) . ?
C74 C75 1.515(7) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C79 C80 1.369(5) . ?
C79 C81 1.469(6) . ?
C80 H80 0.9500 . ?
C81 C86 1.389(6) . ?
C83 C84 1.395(5) . ?
C84 C85 1.381(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.370(7) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C88 C89 1.533(5) . ?
C89 C90 1.514(5) . ?
C89 H89 1.0000 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C94 C95 1.380(5) . ?
C94 C96 1.465(5) . ?
C95 H95 0.9500 . ?
C96 C101 1.389(5) . ?
C98 C99 1.398(5) . ?
C99 C100 1.378(6) . ?
C99 H99 0.9500 . ?
C100 C101 1.376(7) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C103 C104 1.522(6) . ?
C104 C105 1.524(9) . ?
C104 H104 1.0000 . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C109 C110 1.367(6) . ?
C109 C111 1.456(7) . ?
C110 H110 0.9500 . ?
C111 C116 1.394(6) . ?
C113 C114 1.395(6) . ?
C114 C115 1.362(8) . ?
C114 H114 0.9500 . ?
C115 C116 1.377(8) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C118 C119 1.529(7) . ?
C119 C120 1.528(6) . ?
C119 H119 1.0000 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
O133 C133 1.217(5) . ?
O148 C148 1.223(4) . ?
O163 C163 1.205(6) . ?
O178 C178 1.218(5) . ?
N121 C125 1.348(5) . ?
N121 N122 1.356(4) . ?
N121 C179 1.465(5) . ?
N122 N123 1.307(5) . ?
N123 C124 1.362(5) . ?
N127 C128 1.331(5) . ?
N127 C126 1.342(5) . ?
N132 C133 1.345(5) . ?
N132 C128 1.398(5) . ?
N132 H132 0.899(19) . ?
N136 C140 1.348(6) . ?
N136 N137 1.350(5) . ?
N136 C134 1.469(5) . ?
N137 N138 1.305(6) . ?
N138 C139 1.374(7) . ?
N142 C143 1.329(5) . ?
N142 C141 1.347(6) . ?
N147 C148 1.353(5) . ?
N147 C143 1.406(6) . ?
N147 H147 0.912(19) . ?
N151 C155 1.348(5) . ?
N151 N152 1.353(5) . ?
N151 C149 1.464(6) . ?
N152 N153 1.312(6) . ?
N153 C154 1.364(5) . ?
N157 C158 1.332(6) . ?
N157 C156 1.339(5) . ?
N162 C163 1.361(6) . ?
N162 C158 1.413(6) . ?
N162 H162 0.901(19) . ?
N166 N167 1.349(5) . ?
N166 C170 1.351(6) . ?
N166 C164 1.466(5) . ?
N167 N168 1.305(5) . ?
N168 C169 1.363(6) . ?
N172 C173 1.334(5) . ?
N172 C171 1.348(5) . ?
N177 C178 1.356(5) . ?
N177 C173 1.404(5) . ?
N177 H177 0.893(19) . ?
C124 C125 1.368(5) . ?
C124 C126 1.464(6) . ?
C125 H125 0.9500 . ?
C126 C131 1.401(6) . ?
C128 C129 1.411(5) . ?
C129 C130 1.370(6) . ?
C129 H129 0.9500 . ?
C130 C131 1.375(7) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C133 C134 1.527(6) . ?
C134 C135 1.517(8) . ?
C134 H134 1.0000 . ?
C135 H13A 0.9800 . ?
C135 H13B 0.9800 . ?
C135 H13C 0.9800 . ?
C139 C140 1.368(6) . ?
C139 C141 1.468(7) . ?
C140 H140 0.9500 . ?
C141 C146 1.381(5) . ?
C143 C144 1.399(5) . ?
C144 C145 1.373(7) . ?
C144 H144 0.9500 . ?
C145 C146 1.392(7) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C148 C149 1.541(6) . ?
C149 C150 1.516(6) . ?
C149 H149 1.0000 . ?
C150 H15D 0.9800 . ?
C150 H15E 0.9800 . ?
C150 H15F 0.9800 . ?
C154 C155 1.365(6) . ?
C154 C156 1.464(7) . ?
C155 H155 0.9500 . ?
C156 C161 1.381(7) . ?
C158 C159 1.387(7) . ?
C159 C160 1.376(8) . ?
C159 H159 0.9500 . ?
C160 C161 1.381(8) . ?
C160 H160 0.9500 . ?
C161 H161 0.9500 . ?
C163 C164 1.534(7) . ?
C164 C165 1.521(7) . ?
C164 H164 1.0000 . ?
C165 H16A 0.9800 . ?
C165 H16B 0.9800 . ?
C165 H16C 0.9800 . ?
C169 C170 1.356(6) . ?
C169 C171 1.465(6) . ?
C170 H170 0.9500 . ?
C171 C176 1.392(5) . ?
C173 C174 1.396(5) . ?
C174 C175 1.384(6) . ?
C174 H174 0.9500 . ?
C175 C176 1.387(6) . ?
C175 H175 0.9500 . ?
C176 H176 0.9500 . ?
C178 C179 1.528(5) . ?
C179 C180 1.509(5) . ?
C179 H179 1.0000 . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
O193 C193 1.224(5) . ?
O208 C208 1.215(4) . ?
O223 C223 1.217(7) . ?
O238 C238 1.240(6) . ?
N181 C185 1.345(6) . ?
N181 N182 1.356(6) . ?
N181 C239 1.455(7) . ?
N182 N183 1.308(7) . ?
N183 C184 1.365(6) . ?
N187 C188 1.334(6) . ?
N187 C186 1.352(5) . ?
N192 C193 1.351(5) . ?
N192 C188 1.405(5) . ?
N192 H192 0.921(19) . ?
N196 C200 1.349(5) . ?
N196 N197 1.364(5) . ?
N196 C194 1.457(5) . ?
N197 N198 1.321(5) . ?
N198 C199 1.372(5) . ?
N202 C203 1.330(5) . ?
N202 C201 1.341(5) . ?
N207 C208 1.349(5) . ?
N207 C203 1.409(5) . ?
N207 H207 0.886(19) . ?
N211 C215 1.337(5) . ?
N211 N212 1.354(4) . ?
N211 C209 1.462(5) . ?
N212 N213 1.313(5) . ?
N213 C214 1.355(5) . ?
N217 C218 1.331(6) . ?
N217 C216 1.338(5) . ?
N222 C223 1.366(6) . ?
N222 C218 1.388(6) . ?
N222 H222 0.917(17) . ?
N226 C230 1.344(9) . ?
N226 N227 1.373(7) . ?
N226 C224 1.480(9) . ?
N227 N228 1.274(10) . ?
N228 C229 1.362(9) . ?
N232 C233 1.288(8) . ?
N232 C231 1.353(7) . ?
N237 C238 1.327(8) . ?
N237 C233 1.433(8) . ?
N237 H237 0.92(2) . ?
C184 C185 1.372(7) . ?
C184 C186 1.457(7) . ?
C185 H185 0.9500 . ?
C186 C191 1.388(7) . ?
C188 C189 1.394(6) . ?
C189 C190 1.377(7) . ?
C189 H189 0.9500 . ?
C190 C191 1.384(8) . ?
C190 H190 0.9500 . ?
C191 H191 0.9500 . ?
C193 C194 1.538(6) . ?
C194 C195 1.520(6) . ?
C194 H194 1.0000 . ?
C195 H19A 0.9800 . ?
C195 H19B 0.9800 . ?
C195 H19C 0.9800 . ?
C199 C200 1.370(5) . ?
C199 C201 1.451(6) . ?
C200 H200 0.9500 . ?
C201 C206 1.397(5) . ?
C203 C204 1.392(5) . ?
C204 C205 1.394(6) . ?
C204 H204 0.9500 . ?
C205 C206 1.367(6) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C208 C209 1.533(5) . ?
C209 C210 1.513(5) . ?
C209 H209 1.0000 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C214 C215 1.363(6) . ?
C214 C216 1.462(6) . ?
C215 H215 0.9500 . ?
C216 C221 1.385(7) . ?
C218 C219 1.405(7) . ?
C219 C220 1.358(8) . ?
C219 H219 0.9500 . ?
C220 C221 1.378(8) . ?
C220 H220 0.9500 . ?
C221 H221 0.9500 . ?
C223 C224 1.513(8) . ?
C224 C225 1.488(9) . ?
C224 H224 1.0000 . ?
C225 H22A 0.9800 . ?
C225 H22B 0.9800 . ?
C225 H22C 0.9800 . ?
C229 C230 1.361(8) . ?
C229 C231 1.428(9) . ?
C230 H230 0.9500 . ?
C231 C236 1.384(8) . ?
C233 C234 1.415(7) . ?
C234 C235 1.428(9) . ?
C234 H234 0.9500 . ?
C235 C236 1.332(9) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C238 C239 1.539(8) . ?
C239 C240 1.525(6) . ?
C239 H239 1.0000 . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
O253 C253 1.241(6) . ?
O268 C268 1.218(4) . ?
O283 C283 1.239(8) . ?
O298 C298 1.254(8) . ?
N241 N242 1.350(7) . ?
N241 C245 1.362(7) . ?
N241 C299 1.465(8) . ?
N242 N243 1.310(8) . ?
N243 C244 1.364(8) . ?
N247 C248 1.327(7) . ?
N247 C246 1.331(7) . ?
N252 C253 1.345(7) . ?
N252 C248 1.405(7) . ?
N252 H252 0.91(2) . ?
N256 C260 1.343(5) . ?
N256 N257 1.353(5) . ?
N256 C254 1.471(6) . ?
N257 N258 1.299(5) . ?
N258 C259 1.371(5) . ?
N262 C263 1.335(5) . ?
N262 C261 1.337(5) . ?
N267 C268 1.352(5) . ?
N267 C263 1.406(5) . ?
N267 H267 0.902(19) . ?
N271 C275 1.334(5) . ?
N271 N272 1.345(4) . ?
N271 C269 1.457(5) . ?
N272 N273 1.324(5) . ?
N273 C274 1.371(5) . ?
N277 C278 1.327(6) . ?
N277 C276 1.331(6) . ?
N282 C283 1.341(7) . ?
N282 C278 1.388(6) . ?
N282 H282 0.89(2) . ?
N286 C290 1.311(9) . ?
N286 N287 1.387(8) . ?
N286 C284 1.444(10) . ?
N287 N288 1.297(10) . ?
N288 C289 1.338(9) . ?
N292 C293 1.300(10) . ?
N292 C291 1.318(9) . ?
N297 C298 1.350(11) . ?
N297 C293 1.422(11) . ?
N297 H297 0.92(2) . ?
C244 C245 1.350(8) . ?
C244 C246 1.452(9) . ?
C245 H245 0.9500 . ?
C246 C251 1.391(8) . ?
C248 C249 1.406(7) . ?
C249 C250 1.401(10) . ?
C249 H249 0.9500 . ?
C250 C251 1.341(10) . ?
C250 H250 0.9500 . ?
C251 H251 0.9500 . ?
C253 C254 1.533(8) . ?
C254 C255 1.507(7) . ?
C254 H254 1.0000 . ?
C255 H25A 0.9800 . ?
C255 H25B 0.9800 . ?
C255 H25C 0.9800 . ?
C259 C260 1.365(6) . ?
C259 C261 1.448(6) . ?
C260 H260 0.9500 . ?
C261 C266 1.400(6) . ?
C263 C264 1.383(5) . ?
C264 C265 1.371(6) . ?
C264 H264 0.9500 . ?
C265 C266 1.377(7) . ?
C265 H265 0.9500 . ?
C266 H266 0.9500 . ?
C268 C269 1.540(5) . ?
C269 C270 1.508(6) . ?
C269 H269 1.0000 . ?
C270 H27A 0.9800 . ?
C270 H27B 0.9800 . ?
C270 H27C 0.9800 . ?
C274 C275 1.373(5) . ?
C274 C276 1.451(6) . ?
C275 H275 0.9500 . ?
C276 C281 1.391(6) . ?
C278 C279 1.390(7) . ?
C279 C280 1.375(8) . ?
C279 H279 0.9500 . ?
C280 C281 1.367(8) . ?
C280 H280 0.9500 . ?
C281 H281 0.9500 . ?
C283 C284 1.543(9) . ?
C284 C285 1.529(9) . ?
C284 H284 1.0000 . ?
C285 H28A 0.9800 . ?
C285 H28B 0.9800 . ?
C285 H28C 0.9800 . ?
C289 C290 1.340(10) . ?
C289 C291 1.414(11) . ?
C290 H290 0.9500 . ?
C291 C296 1.417(10) . ?
C293 C294 1.412(10) . ?
C294 C295 1.412(14) . ?
C294 H294 0.9500 . ?
C295 C296 1.324(14) . ?
C295 H295 0.9500 . ?
C296 H296 0.9500 . ?
C298 C299 1.512(12) . ?
C299 C300 1.500(10) . ?
C299 H299 1.0000 . ?
C300 H30D 0.9800 . ?
C300 H30E 0.9800 . ?
C300 H30F 0.9800 . ?
O313 C313 1.210(6) . ?
O328 C328 1.232(7) . ?
O343 C343 1.209(5) . ?
O358 C358 1.216(5) . ?
N301 C305 1.339(5) . ?
N301 N302 1.360(4) . ?
N301 C359 1.452(5) . ?
N302 N303 1.307(5) . ?
N303 C304 1.374(6) . ?
N307 C308 1.322(6) . ?
N307 C306 1.330(6) . ?
N312 C313 1.351(6) . ?
N312 C308 1.402(6) . ?
N312 H312 0.93(2) . ?
N316 C320 1.331(7) . ?
N316 N317 1.356(6) . ?
N316 C314 1.466(7) . ?
N317 N318 1.293(8) . ?
N318 C319 1.387(8) . ?
N322 C321 1.337(7) . ?
N322 C323 1.357(7) . ?
N327 C328 1.344(8) . ?
N327 C323 1.408(8) . ?
N327 H327 0.92(2) . ?
N331 C335 1.334(6) . ?
N331 N332 1.346(7) . ?
N331 C329 1.473(9) . ?
N332 N333 1.288(8) . ?
N333 C334 1.362(7) . ?
N337 C338 1.337(7) . ?
N337 C336 1.342(6) . ?
N342 C343 1.340(6) . ?
N342 C338 1.409(6) . ?
N342 H342 0.893(19) . ?
N346 N347 1.346(5) . ?
N346 C350 1.357(5) . ?
N346 C344 1.461(6) . ?
N347 N348 1.311(5) . ?
N348 C349 1.373(5) . ?
N352 C353 1.336(5) . ?
N352 C351 1.343(5) . ?
N357 C358 1.350(5) . ?
N357 C353 1.402(5) . ?
N357 H357 0.899(19) . ?
C304 C305 1.365(6) . ?
C304 C306 1.475(6) . ?
C305 H305 0.9500 . ?
C306 C311 1.376(6) . ?
C308 C309 1.410(6) . ?
C309 C310 1.352(8) . ?
C309 H309 0.9500 . ?
C310 C311 1.401(8) . ?
C310 H310 0.9500 . ?
C311 H311 0.9500 . ?
C313 C314 1.531(8) . ?
C314 C315 1.527(9) . ?
C314 H314 1.0000 . ?
C315 H31A 0.9800 . ?
C315 H31B 0.9800 . ?
C315 H31C 0.9800 . ?
C319 C320 1.339(7) . ?
C319 C321 1.440(9) . ?
C320 H320 0.9500 . ?
C321 C326 1.408(7) . ?
C323 C324 1.391(7) . ?
C324 C325 1.397(10) . ?
C324 H324 0.9500 . ?
C325 C326 1.345(10) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C328 C329 1.505(10) . ?
C329 C330 1.549(8) . ?
C329 H329 1.0000 . ?
C330 H33A 0.9800 . ?
C330 H33B 0.9800 . ?
C330 H33C 0.9800 . ?
C334 C335 1.344(8) . ?
C334 C336 1.441(9) . ?
C335 H335 0.9500 . ?
C336 C341 1.403(8) . ?
C338 C339 1.392(7) . ?
C339 C340 1.369(9) . ?
C339 H339 0.9500 . ?
C340 C341 1.356(10) . ?
C340 H340 0.9500 . ?
C341 H341 0.9500 . ?
C343 C344 1.545(6) . ?
C344 C345 1.501(7) . ?
C344 H344 1.0000 . ?
C345 H34A 0.9800 . ?
C345 H34B 0.9800 . ?
C345 H34C 0.9800 . ?
C349 C350 1.364(6) . ?
C349 C351 1.457(6) . ?
C350 H350 0.9500 . ?
C351 C356 1.400(6) . ?
C353 C354 1.397(5) . ?
C354 C355 1.369(6) . ?
C354 H354 0.9500 . ?
C355 C356 1.386(6) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
C358 C359 1.530(6) . ?
C359 C360 1.514(5) . ?
C359 H359 1.0000 . ?
C360 H36A 0.9800 . ?
C360 H36B 0.9800 . ?
C360 H36C 0.9800 . ?
O373 C373 1.225(6) . ?
O388 C388 1.233(5) . ?
O403 C403 1.230(5) . ?
O418 C418 1.223(5) . ?
N361 C365 1.347(6) . ?
N361 N362 1.361(5) . ?
N361 C419 1.444(6) . ?
N362 N363 1.306(6) . ?
N363 C364 1.365(5) . ?
N367 C368 1.336(6) . ?
N367 C366 1.341(6) . ?
N372 C373 1.341(7) . ?
N372 C368 1.397(6) . ?
N372 H372 0.91(2) . ?
N376 C380 1.335(6) . ?
N376 N377 1.370(5) . ?
N376 C374 1.471(7) . ?
N377 N378 1.329(7) . ?
N378 C379 1.347(6) . ?
N382 C381 1.326(6) . ?
N382 C383 1.333(6) . ?
N387 C388 1.341(6) . ?
N387 C383 1.371(6) . ?
N387 H387 0.903(19) . ?
N391 C395 1.346(6) . ?
N391 N392 1.351(6) . ?
N391 C389 1.464(7) . ?
N392 N393 1.305(7) . ?
N393 C394 1.361(6) . ?
N397 C398 1.323(6) . ?
N397 C396 1.337(6) . ?
N402 C403 1.336(6) . ?
N402 C398 1.403(6) . ?
N402 H402 0.882(19) . ?
N406 C410 1.337(5) . ?
N406 N407 1.353(5) . ?
N406 C404 1.465(5) . ?
N407 N408 1.309(5) . ?
N408 C409 1.353(5) . ?
N417 C418 1.347(5) . ?
N417 C413 1.402(5) . ?
N417 H417 0.908(19) . ?
N412 C413 1.323(4) . ?
N412 C411 1.336(5) . ?
C364 C365 1.362(6) . ?
C364 C366 1.465(7) . ?
C365 H365 0.9500 . ?
C366 C371 1.388(7) . ?
C368 C369 1.401(7) . ?
C369 C370 1.360(8) . ?
C369 H369 0.9500 . ?
C370 C371 1.371(8) . ?
C370 H370 0.9500 . ?
C371 H371 0.9500 . ?
C373 C374 1.538(7) . ?
C374 C375 1.523(8) . ?
C374 H374 1.0000 . ?
C375 H37A 0.9800 . ?
C375 H37B 0.9800 . ?
C375 H37C 0.9800 . ?
C379 C380 1.383(6) . ?
C379 C381 1.452(7) . ?
C380 H380 0.9500 . ?
C381 C386 1.420(6) . ?
C383 C384 1.405(6) . ?
C384 C385 1.364(8) . ?
C384 H384 0.9500 . ?
C385 C386 1.392(8) . ?
C385 H385 0.9500 . ?
C386 H386 0.9500 . ?
C388 C389 1.512(7) . ?
C389 C390 1.519(8) . ?
C389 H389 1.0000 . ?
C390 H39A 0.9800 . ?
C390 H39B 0.9800 . ?
C390 H39C 0.9800 . ?
C394 C395 1.376(7) . ?
C394 C396 1.456(7) . ?
C395 H395 0.9500 . ?
C396 C401 1.391(7) . ?
C398 C399 1.408(7) . ?
C399 C400 1.373(8) . ?
C399 H399 0.9500 . ?
C400 C401 1.380(8) . ?
C400 H400 0.9500 . ?
C401 H401 0.9500 . ?
C403 C404 1.539(6) . ?
C404 C405 1.509(6) . ?
C404 H404 1.0000 . ?
C405 H40A 0.9800 . ?
C405 H40B 0.9800 . ?
C405 H40C 0.9800 . ?
C409 C410 1.380(5) . ?
C409 C411 1.466(5) . ?
C410 H410 0.9500 . ?
C411 C416 1.394(5) . ?
C413 C414 1.401(5) . ?
C414 C415 1.374(6) . ?
C414 H414 0.9500 . ?
C415 C416 1.375(6) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C418 C419 1.540(6) . ?
C419 C420 1.520(7) . ?
C419 H419 1.0000 . ?
C420 H42A 0.9800 . ?
C420 H42B 0.9800 . ?
C420 H42C 0.9800 . ?
O433 C433 1.222(6) . ?
O448 C448 1.225(4) . ?
O463 C463 1.232(5) . ?
O478 C478 1.225(4) . ?
N421 C425 1.338(5) . ?
N421 N422 1.360(5) . ?
N421 C479 1.465(6) . ?
N422 N423 1.313(6) . ?
N423 C424 1.360(6) . ?
N427 C428 1.333(6) . ?
N427 C426 1.338(6) . ?
N432 C433 1.355(6) . ?
N432 C428 1.401(6) . ?
N432 H432 0.90(2) . ?
N436 C440 1.342(6) . ?
N436 N437 1.350(5) . ?
N436 C434 1.463(6) . ?
N437 N438 1.314(6) . ?
N438 C439 1.357(6) . ?
N442 C443 1.329(5) . ?
N442 C441 1.337(5) . ?
N447 C448 1.345(5) . ?
N447 C443 1.415(5) . ?
N447 H447 0.910(19) . ?
N451 C455 1.337(5) . ?
N451 N452 1.354(4) . ?
N451 C449 1.468(5) . ?
N452 N453 1.314(5) . ?
N453 C454 1.355(5) . ?
N457 C458 1.323(5) . ?
N457 C456 1.337(5) . ?
N462 C463 1.353(5) . ?
N462 C458 1.397(6) . ?
N462 H462 0.904(19) . ?
N466 C470 1.344(6) . ?
N466 N467 1.350(5) . ?
N466 C464 1.458(5) . ?
N467 N468 1.303(6) . ?
N468 C469 1.354(6) . ?
N472 C473 1.334(5) . ?
N472 C471 1.341(5) . ?
N477 C478 1.351(5) . ?
N477 C473 1.395(5) . ?
N477 H477 0.897(19) . ?
C424 C425 1.375(6) . ?
C424 C426 1.453(7) . ?
C425 H425 0.9500 . ?
C426 C431 1.400(7) . ?
C428 C429 1.401(7) . ?
C429 C430 1.370(8) . ?
C429 H429 0.9500 . ?
C430 C431 1.359(8) . ?
C430 H430 0.9500 . ?
C431 H431 0.9500 . ?
C433 C434 1.529(7) . ?
C434 C435 1.506(8) . ?
C434 H434 1.0000 . ?
C435 H43A 0.9800 . ?
C435 H43B 0.9800 . ?
C435 H43C 0.9800 . ?
C439 C440 1.371(6) . ?
C439 C441 1.467(6) . ?
C440 H440 0.9500 . ?
C441 C446 1.390(6) . ?
C443 C444 1.400(5) . ?
C444 C445 1.376(7) . ?
C444 H444 0.9500 . ?
C445 C446 1.377(8) . ?
C445 H445 0.9500 . ?
C446 H446 0.9500 . ?
C448 C449 1.534(5) . ?
C449 C450 1.517(5) . ?
C449 H449 1.0000 . ?
C450 H45D 0.9800 . ?
C450 H45E 0.9800 . ?
C450 H45F 0.9800 . ?
C454 C455 1.378(5) . ?
C454 C456 1.457(6) . ?
C455 H455 0.9500 . ?
C456 C461 1.381(6) . ?
C458 C459 1.390(6) . ?
C459 C460 1.378(8) . ?
C459 H459 0.9500 . ?
C460 C461 1.369(8) . ?
C460 H460 0.9500 . ?
C461 H461 0.9500 . ?
C463 C464 1.516(7) . ?
C464 C465 1.526(8) . ?
C464 H464 1.0000 . ?
C465 H46A 0.9800 . ?
C465 H46B 0.9800 . ?
C465 H46C 0.9800 . ?
C469 C470 1.378(5) . ?
C469 C471 1.460(6) . ?
C470 H470 0.9500 . ?
C471 C476 1.385(5) . ?
C473 C474 1.397(5) . ?
C474 C475 1.385(7) . ?
C474 H474 0.9500 . ?
C475 C476 1.368(7) . ?
C475 H475 0.9500 . ?
C476 H476 0.9500 . ?
C478 C479 1.527(6) . ?
C479 C480 1.509(6) . ?
C479 H479 1.0000 . ?
C480 H48A 0.9800 . ?
C480 H48B 0.9800 . ?
C480 H48C 0.9800 . ?
N481 C490 1.512(5) . ?
N481 C494 1.518(5) . ?
N481 C482 1.522(5) . ?
N481 C486 1.523(5) . ?
C482 C483 1.516(6) . ?
C482 H48D 0.9900 . ?
C482 H48E 0.9900 . ?
C483 C484 1.503(6) . ?
C483 H48F 0.9900 . ?
C483 H48G 0.9900 . ?
C484 C485 1.519(6) . ?
C484 H48H 0.9900 . ?
C484 H48I 0.9900 . ?
C485 H48J 0.9800 . ?
C485 H48K 0.9800 . ?
C485 H48L 0.9800 . ?
C486 C487 1.511(6) . ?
C486 H48M 0.9900 . ?
C486 H48N 0.9900 . ?
C487 C488 1.522(5) . ?
C487 H48O 0.9900 . ?
C487 H48P 0.9900 . ?
C488 C489 1.508(6) . ?
C488 H48Q 0.9900 . ?
C488 H48R 0.9900 . ?
C489 H48S 0.9800 . ?
C489 H48T 0.9800 . ?
C489 H48U 0.9800 . ?
C490 C491 1.527(5) . ?
C490 H49A 0.9900 . ?
C490 H49B 0.9900 . ?
C491 C492 1.533(6) . ?
C491 H49C 0.9900 . ?
C491 H49D 0.9900 . ?
C492 C493 1.509(7) . ?
C492 H49E 0.9900 . ?
C492 H49F 0.9900 . ?
C493 H49G 0.9800 . ?
C493 H49H 0.9800 . ?
C493 H49I 0.9800 . ?
C494 C495 1.526(5) . ?
C494 H49J 0.9900 . ?
C494 H49K 0.9900 . ?
C495 C496 1.522(7) . ?
C495 H49L 0.9900 . ?
C495 H49M 0.9900 . ?
C496 C497 1.498(9) . ?
C496 H49N 0.9900 . ?
C496 H49O 0.9900 . ?
C497 H49P 0.9800 . ?
C497 H49Q 0.9800 . ?
C497 H49R 0.9800 . ?
N498 C503 1.506(6) . ?
N498 C511 1.521(5) . ?
N498 C507 1.526(5) . ?
N498 C499 1.527(6) . ?
C499 C500 1.505(8) . ?
C499 H49S 0.9900 . ?
C499 H49T 0.9900 . ?
C500 C501 1.513(9) . ?
C500 H50A 0.9900 . ?
C500 H50B 0.9900 . ?
C501 C502 1.426(13) . ?
C501 H50C 0.9900 . ?
C501 H50D 0.9900 . ?
C502 H50E 0.9800 . ?
C502 H50F 0.9800 . ?
C502 H50G 0.9800 . ?
C503 C504 1.519(8) . ?
C503 H50H 0.9900 . ?
C503 H50I 0.9900 . ?
C504 C505 1.553(9) . ?
C504 H50J 0.9900 . ?
C504 H50K 0.9900 . ?
C505 C506 1.501(11) . ?
C505 H50L 0.9900 . ?
C505 H50M 0.9900 . ?
C506 H50N 0.9800 . ?
C506 H50O 0.9800 . ?
C506 H50P 0.9800 . ?
C507 C508 1.500(6) . ?
C507 H50Q 0.9900 . ?
C507 H50R 0.9900 . ?
C508 C509 1.524(6) . ?
C508 H50S 0.9900 . ?
C508 H50T 0.9900 . ?
C509 C510 1.507(6) . ?
C509 H50U 0.9900 . ?
C509 H50V 0.9900 . ?
C510 H51A 0.9800 . ?
C510 H51B 0.9800 . ?
C510 H51C 0.9800 . ?
C511 C512 1.517(6) . ?
C511 H51D 0.9900 . ?
C511 H51E 0.9900 . ?
C512 C513 1.517(7) . ?
C512 H51F 0.9900 . ?
C512 H51G 0.9900 . ?
C513 C514 1.449(8) . ?
C513 H51H 0.9900 . ?
C513 H51I 0.9900 . ?
C514 H51J 0.9800 . ?
C514 H51K 0.9800 . ?
C514 H51L 0.9800 . ?
N515 C524 1.500(8) . ?
N515 C516 1.508(9) . ?
N515 C520 1.526(6) . ?
N515 C528 1.530(6) . ?
C516 C517 1.537(9) . ?
C516 H51M 0.9900 . ?
C516 H51N 0.9900 . ?
C517 C518 1.503(10) . ?
C517 H51O 0.9900 . ?
C517 H51P 0.9900 . ?
C518 C519 1.507(8) . ?
C518 H51Q 0.9900 . ?
C518 H51R 0.9900 . ?
C519 H51S 0.9800 . ?
C519 H51T 0.9800 . ?
C519 H51U 0.9800 . ?
C520 C521 1.518(7) . ?
C520 H52A 0.9900 . ?
C520 H52B 0.9900 . ?
C521 C522 1.500(9) . ?
C521 H52C 0.9900 . ?
C521 H52D 0.9900 . ?
C522 C523 1.513(8) . ?
C522 H52E 0.9900 . ?
C522 H52F 0.9900 . ?
C523 H52G 0.9800 . ?
C523 H52H 0.9800 . ?
C523 H52I 0.9800 . ?
C524 C525 1.530(11) . ?
C524 H52J 0.9900 . ?
C524 H52K 0.9900 . ?
C525 C526 1.535(12) . ?
C525 H52L 0.9900 . ?
C525 H52M 0.9900 . ?
C526 C527 1.602(17) . ?
C526 H52N 0.9900 . ?
C526 H52O 0.9900 . ?
C527 H52P 0.9800 . ?
C527 H52Q 0.9800 . ?
C527 H52R 0.9800 . ?
C528 C52B 1.540(8) . ?
C528 C529 1.554(7) . ?
C528 H52S 0.9900 . ?
C528 H52T 0.9900 . ?
C528 H52U 0.9900 . ?
C528 H52V 0.9900 . ?
C529 C530 1.525(8) . ?
C529 H52W 0.9900 . ?
C529 H52X 0.9900 . ?
C530 C531 1.519(9) . ?
C530 H53A 0.9900 . ?
C530 H53B 0.9900 . ?
C531 H53C 0.9800 . ?
C531 H53D 0.9800 . ?
C531 H53E 0.9800 . ?
C52B C53B 1.520(9) . ?
C52B H52Y 0.9900 . ?
C52B H52Z 0.9900 . ?
C53B C53C 1.511(9) . ?
C53B H53F 0.9900 . ?
C53B H53G 0.9900 . ?
C53C H53H 0.9800 . ?
C53C H53I 0.9800 . ?
C53C H53J 0.9800 . ?
N532 C541 1.510(5) . ?
N532 C533 1.514(4) . ?
N532 C545 1.516(5) . ?
N532 C537 1.518(5) . ?
C533 C534 1.517(5) . ?
C533 H53K 0.9900 . ?
C533 H53L 0.9900 . ?
C534 C535 1.529(6) . ?
C534 H53M 0.9900 . ?
C534 H53N 0.9900 . ?
C535 C536 1.512(8) . ?
C535 H53O 0.9900 . ?
C535 H53P 0.9900 . ?
C536 H53Q 0.9800 . ?
C536 H53R 0.9800 . ?
C536 H53S 0.9800 . ?
C537 C538 1.517(6) . ?
C537 H53T 0.9900 . ?
C537 H53U 0.9900 . ?
C538 C539 1.514(7) . ?
C538 H53W 0.9900 . ?
C538 H53X 0.9900 . ?
C539 C540 1.520(7) . ?
C539 H53Y 0.9900 . ?
C539 H53Z 0.9900 . ?
C540 H54A 0.9800 . ?
C540 H54B 0.9800 . ?
C540 H54C 0.9800 . ?
C541 C542 1.530(5) . ?
C541 H54D 0.9900 . ?
C541 H54E 0.9900 . ?
C542 C543 1.524(7) . ?
C542 H54F 0.9900 . ?
C542 H54G 0.9900 . ?
C543 C544 1.456(9) . ?
C543 H54H 0.9900 . ?
C543 H54I 0.9900 . ?
C544 H54J 0.9800 . ?
C544 H54K 0.9800 . ?
C544 H54L 0.9800 . ?
C545 C546 1.517(6) . ?
C545 H54M 0.9900 . ?
C545 H54N 0.9900 . ?
C546 C547 1.497(6) . ?
C546 H54O 0.9900 . ?
C546 H54P 0.9900 . ?
C547 C548 1.534(7) . ?
C547 H54Q 0.9900 . ?
C547 H54R 0.9900 . ?
C548 H54S 0.9800 . ?
C548 H54T 0.9800 . ?
C548 H54U 0.9800 . ?
N549 C554 1.511(6) . ?
N549 C562 1.514(5) . ?
N549 C558 1.516(6) . ?
N549 C550 1.522(5) . ?
C550 C551 1.513(6) . ?
C550 H55A 0.9900 . ?
C550 H55B 0.9900 . ?
C551 C552 1.468(7) . ?
C551 H55C 0.9900 . ?
C551 H55D 0.9900 . ?
C552 C553 1.511(8) . ?
C552 H55E 0.9900 . ?
C552 H55F 0.9900 . ?
C553 H55G 0.9800 . ?
C553 H55H 0.9800 . ?
C553 H55I 0.9800 . ?
C554 C555 1.499(7) . ?
C554 H55J 0.9900 . ?
C554 H55K 0.9900 . ?
C555 C556 1.506(9) . ?
C555 H55L 0.9900 . ?
C555 H55M 0.9900 . ?
C556 C557 1.381(11) . ?
C556 C55B 1.407(14) . ?
C556 H55N 0.9900 . ?
C556 H55O 0.9900 . ?
C556 H55P 0.9900 . ?
C556 H55Q 0.9900 . ?
C557 H55R 0.9800 . ?
C557 H55S 0.9800 . ?
C557 H55T 0.9800 . ?
C55B H55U 0.9800 . ?
C55B H55V 0.9800 . ?
C55B H55W 0.9800 . ?
C558 C559 1.514(6) . ?
C558 H55X 0.9900 . ?
C558 H55Y 0.9900 . ?
C559 C560 1.443(6) . ?
C559 H55Z 0.9900 . ?
C559 H559 0.9900 . ?
C560 C561 1.506(6) . ?
C560 H56A 0.9900 . ?
C560 H56B 0.9900 . ?
C561 H56C 0.9800 . ?
C561 H56D 0.9800 . ?
C561 H56E 0.9800 . ?
C562 C563 1.497(7) . ?
C562 H56F 0.9900 . ?
C562 H56G 0.9900 . ?
C563 C564 1.541(8) . ?
C563 H56H 0.9900 . ?
C563 H56I 0.9900 . ?
C564 C56B 1.454(15) . ?
C564 C565 1.460(10) . ?
C564 H56J 0.9900 . ?
C564 H56K 0.9900 . ?
C564 H56L 0.9900 . ?
C564 H56M 0.9900 . ?
C565 H56N 0.9800 . ?
C565 H56O 0.9800 . ?
C565 H56P 0.9800 . ?
C56B H56Q 0.9800 . ?
C56B H56R 0.9800 . ?
C56B H56S 0.9800 . ?
N566 C579 1.497(6) . ?
N566 C575 1.506(5) . ?
N566 C571 1.526(6) . ?
N566 C567 1.529(5) . ?
C567 C568 1.541(7) . ?
C567 H56T 0.9900 . ?
C567 H56U 0.9900 . ?
C568 C569 1.534(7) . ?
C568 H56V 0.9900 . ?
C568 H56W 0.9900 . ?
C569 C570 1.393(10) . ?
C569 H56X 0.9900 . ?
C569 H56Y 0.9900 . ?
C570 H57A 0.9800 . ?
C570 H57B 0.9800 . ?
C570 H57C 0.9800 . ?
C571 C572 1.538(8) . ?
C571 H57D 0.9900 . ?
C571 H57E 0.9900 . ?
C572 C573 1.537(10) . ?
C572 H57F 0.9900 . ?
C572 H57G 0.9900 . ?
C573 C574 1.523(10) . ?
C573 H57H 0.9900 . ?
C573 H57I 0.9900 . ?
C574 H57J 0.9800 . ?
C574 H57K 0.9800 . ?
C574 H57L 0.9800 . ?
C575 C576 1.510(6) . ?
C575 H57M 0.9900 . ?
C575 H57N 0.9900 . ?
C576 C577 1.519(6) . ?
C576 H57O 0.9900 . ?
C576 H57P 0.9900 . ?
C577 C578 1.508(6) . ?
C577 H57Q 0.9900 . ?
C577 H57R 0.9900 . ?
C578 H57S 0.9800 . ?
C578 H57T 0.9800 . ?
C578 H57U 0.9800 . ?
C579 C580 1.499(7) . ?
C579 H57V 0.9900 . ?
C579 H57W 0.9900 . ?
C580 C581 1.555(10) . ?
C580 H58A 0.9900 . ?
C580 H58B 0.9900 . ?
C581 C582 1.408(11) . ?
C581 H58C 0.9900 . ?
C581 H58D 0.9900 . ?
C582 H58E 0.9800 . ?
C582 H58F 0.9800 . ?
C582 H58G 0.9800 . ?
N583 C584 1.515(5) . ?
N583 C596 1.519(5) . ?
N583 C588 1.522(5) . ?
N583 C592 1.530(5) . ?
C584 C585 1.514(7) . ?
C584 H58H 0.9900 . ?
C584 H58I 0.9900 . ?
C585 C586 1.524(8) . ?
C585 H58J 0.9900 . ?
C585 H58K 0.9900 . ?
C586 C587 1.515(9) . ?
C586 H58L 0.9900 . ?
C586 H58M 0.9900 . ?
C587 H58N 0.9800 . ?
C587 H58O 0.9800 . ?
C587 H58P 0.9800 . ?
C588 C589 1.513(7) . ?
C588 H58Q 0.9900 . ?
C588 H58R 0.9900 . ?
C589 C590 1.503(6) . ?
C589 H58S 0.9900 . ?
C589 H58T 0.9900 . ?
C590 C591 1.520(7) . ?
C590 H59A 0.9900 . ?
C590 H59B 0.9900 . ?
C591 H59C 0.9800 . ?
C591 H59D 0.9800 . ?
C591 H59E 0.9800 . ?
C592 C593 1.489(7) . ?
C592 H59F 0.9900 . ?
C592 H59G 0.9900 . ?
C593 C594 1.454(9) . ?
C593 H59H 0.9900 . ?
C593 H59I 0.9900 . ?
C594 C595 1.368(13) . ?
C594 H59J 0.9900 . ?
C594 H59K 0.9900 . ?
C595 H59L 0.9800 . ?
C595 H59M 0.9800 . ?
C595 H59N 0.9800 . ?
C596 C597 1.521(7) . ?
C596 H59P 0.9900 . ?
C596 H59Q 0.9900 . ?
C597 C598 1.521(7) . ?
C597 H59R 0.9900 . ?
C597 H59S 0.9900 . ?
C598 C599 1.506(7) . ?
C598 H59T 0.9900 . ?
C598 H59U 0.9900 . ?
C599 H59V 0.9800 . ?
C599 H59W 0.9800 . ?
C599 H59X 0.9800 . ?
N600 C601 1.508(7) . ?
N600 C605 1.511(7) . ?
N600 C613 1.518(6) . ?
N600 C609 1.528(6) . ?
C601 C602 1.480(9) . ?
C601 H60D 0.9900 . ?
C601 H60E 0.9900 . ?
C602 C603 1.569(9) . ?
C602 H60F 0.9900 . ?
C602 H60G 0.9900 . ?
C603 C604 1.510(11) . ?
C603 H60H 0.9900 . ?
C603 H60I 0.9900 . ?
C604 H60J 0.9800 . ?
C604 H60K 0.9800 . ?
C604 H60L 0.9800 . ?
C605 C606 1.501(9) . ?
C605 H60M 0.9900 . ?
C605 H60N 0.9900 . ?
C606 C607 1.550(11) . ?
C606 H60O 0.9900 . ?
C606 H60P 0.9900 . ?
C607 C608 1.421(11) . ?
C607 H60Q 0.9900 . ?
C607 H60R 0.9900 . ?
C608 H60S 0.9800 . ?
C608 H60T 0.9800 . ?
C608 H60U 0.9800 . ?
C609 C610 1.500(7) . ?
C609 H60V 0.9900 . ?
C609 H60W 0.9900 . ?
C610 C611 1.514(7) . ?
C610 H61A 0.9900 . ?
C610 H61B 0.9900 . ?
C611 C612 1.508(7) . ?
C611 H61C 0.9900 . ?
C611 H61D 0.9900 . ?
C612 H61E 0.9800 . ?
C612 H61F 0.9800 . ?
C612 H61G 0.9800 . ?
C613 C614 1.535(7) . ?
C613 H61H 0.9900 . ?
C613 H61I 0.9900 . ?
C614 C615 1.503(7) . ?
C614 H61J 0.9900 . ?
C614 H61K 0.9900 . ?
C615 C616 1.526(7) . ?
C615 H61L 0.9900 . ?
C615 H61M 0.9900 . ?
C616 H61N 0.9800 . ?
C616 H61O 0.9800 . ?
C616 H61P 0.9800 . ?
N617 C626 1.516(6) . ?
N617 C630 1.520(6) . ?
N617 C622 1.527(6) . ?
N617 C618 1.532(6) . ?
C618 C619 1.495(6) . ?
C618 H61Q 0.9900 . ?
C618 H61R 0.9900 . ?
C619 C620 1.508(7) . ?
C619 H61S 0.9900 . ?
C619 H61T 0.9900 . ?
C620 C621 1.495(7) . ?
C620 H62A 0.9900 . ?
C620 H62B 0.9900 . ?
C621 H62C 0.9800 . ?
C621 H62D 0.9800 . ?
C621 H62E 0.9800 . ?
C622 C623 1.504(8) . ?
C622 H62F 0.9900 . ?
C622 H62G 0.9900 . ?
C623 C624 1.502(9) . ?
C623 H62H 0.9900 . ?
C623 H62I 0.9900 . ?
C624 C625 1.484(12) . ?
C624 H62J 0.9900 . ?
C624 H62K 0.9900 . ?
C625 H62L 0.9800 . ?
C625 H62M 0.9800 . ?
C625 H62N 0.9800 . ?
C626 C627 1.493(7) . ?
C626 H62O 0.9900 . ?
C626 H62P 0.9900 . ?
C627 C628 1.505(8) . ?
C627 H62Q 0.9900 . ?
C627 H62R 0.9900 . ?
C628 C62B 1.386(15) . ?
C628 C629 1.492(12) . ?
C628 H62S 0.9900 . ?
C628 H62T 0.9900 . ?
C628 H62U 0.9900 . ?
C628 H62V 0.9900 . ?
C629 H62W 0.9800 . ?
C629 H62X 0.9800 . ?
C629 H62Y 0.9800 . ?
C62B H62Z 0.9800 . ?
C62B H62$ 0.9800 . ?
C62B H629 0.9800 . ?
C630 C631 1.524(8) . ?
C630 H63A 0.9900 . ?
C630 H63B 0.9900 . ?
C631 C632 1.485(9) . ?
C631 H63C 0.9900 . ?
C631 H63D 0.9900 . ?
C632 C633 1.556(12) . ?
C632 H63E 0.9900 . ?
C632 H63F 0.9900 . ?
C633 H63G 0.9800 . ?
C633 H63H 0.9800 . ?
C633 H63I 0.9800 . ?
N634 C647 1.489(7) . ?
N634 C643 1.488(7) . ?
N634 C635 1.514(7) . ?
N634 C639 1.557(7) . ?
C635 C636 1.482(8) . ?
C635 H63J 0.9900 . ?
C635 H63K 0.9900 . ?
C636 C637 1.519(8) . ?
C636 H63L 0.9900 . ?
C636 H63M 0.9900 . ?
C637 C638 1.467(8) . ?
C637 H63N 0.9900 . ?
C637 H63O 0.9900 . ?
C638 H63P 0.9800 . ?
C638 H63Q 0.9800 . ?
C638 H63R 0.9800 . ?
C639 C640 1.531(8) . ?
C639 H63S 0.9900 . ?
C639 H63T 0.9900 . ?
C640 C641 1.525(9) . ?
C640 H64A 0.9900 . ?
C640 H64B 0.9900 . ?
C641 C642 1.517(10) . ?
C641 H64C 0.9900 . ?
C641 H64D 0.9900 . ?
C642 H64E 0.9800 . ?
C642 H64F 0.9800 . ?
C642 H64G 0.9800 . ?
C643 C644 1.426(9) . ?
C643 H64H 0.9900 . ?
C643 H64I 0.9900 . ?
C644 C64B 1.463(11) . ?
C644 C645 1.627(12) . ?
C644 H64J 0.9900 . ?
C644 H64K 0.9900 . ?
C644 H64L 0.9900 . ?
C644 H64M 0.9900 . ?
C645 C646 1.302(12) . ?
C645 H64N 0.9900 . ?
C645 H64O 0.9900 . ?
C64B C646 1.294(12) . ?
C64B H64P 0.9900 . ?
C64B H64Q 0.9900 . ?
C646 H64R 0.9800 . ?
C646 H64S 0.9800 . ?
C646 H64T 0.9800 . ?
C646 H64U 0.9800 . ?
C646 H64V 0.9800 . ?
C646 H64W 0.9800 . ?
C647 C648 1.545(8) . ?
C647 H64X 0.9900 . ?
C647 H64Y 0.9900 . ?
C648 C649 1.468(8) . ?
C648 H64Z 0.9900 . ?
C648 H648 0.9900 . ?
C649 C650 1.504(9) . ?
C649 H649 0.9900 . ?
C649 H64? 0.9900 . ?
C650 H65A 0.9800 . ?
C650 H65B 0.9800 . ?
C650 H65C 0.9800 . ?
N651 C652 1.510(7) . ?
N651 C664 1.520(7) . ?
N651 C660 1.525(7) . ?
N651 C656 1.536(7) . ?
C652 C653 1.499(8) . ?
C652 H65D 0.9900 . ?
C652 H65E 0.9900 . ?
C653 C654 1.506(8) . ?
C653 H65F 0.9900 . ?
C653 H65G 0.9900 . ?
C654 C655 1.485(8) . ?
C654 H65H 0.9900 . ?
C654 H65I 0.9900 . ?
C655 H65J 0.9800 . ?
C655 H65K 0.9800 . ?
C655 H65L 0.9800 . ?
C656 C657 1.533(10) . ?
C656 H65M 0.9900 . ?
C656 H65N 0.9900 . ?
C657 C658 1.523(9) . ?
C657 H65O 0.9900 . ?
C657 H65P 0.9900 . ?
C658 C659 1.488(12) . ?
C658 H65Q 0.9900 . ?
C658 H65R 0.9900 . ?
C659 H65S 0.9800 . ?
C659 H65T 0.9800 . ?
C659 H65U 0.9800 . ?
C660 C661 1.516(8) . ?
C660 H66A 0.9900 . ?
C660 H66B 0.9900 . ?
C661 C662 1.492(9) . ?
C661 H66C 0.9900 . ?
C661 H66D 0.9900 . ?
C662 C663 1.518(9) . ?
C662 H66E 0.9900 . ?
C662 H66F 0.9900 . ?
C663 H66G 0.9800 . ?
C663 H66H 0.9800 . ?
C663 H66I 0.9800 . ?
C664 C665 1.523(8) . ?
C664 H66J 0.9900 . ?
C664 H66K 0.9900 . ?
C665 C666 1.538(9) . ?
C665 H66L 0.9900 . ?
C665 H66M 0.9900 . ?
C666 C667 1.537(9) . ?
C666 H66N 0.9900 . ?
C666 H66O 0.9900 . ?
C667 H66P 0.9800 . ?
C667 H66Q 0.9800 . ?
C667 H66R 0.9800 . ?
N668 C669 1.505(7) . ?
N668 C677 1.513(7) . ?
N668 C681 1.518(6) . ?
N668 C673 1.534(7) . ?
C669 C670 1.484(8) . ?
C669 H66S 0.9900 . ?
C669 H66T 0.9900 . ?
C670 C671 1.518(8) . ?
C670 H67A 0.9900 . ?
C670 H67B 0.9900 . ?
C671 C672 1.479(11) . ?
C671 H67C 0.9900 . ?
C671 H67D 0.9900 . ?
C672 H67E 0.9800 . ?
C672 H67F 0.9800 . ?
C672 H67G 0.9800 . ?
C673 C674 1.464(8) . ?
C673 H67H 0.9900 . ?
C673 H67I 0.9900 . ?
C674 C675 1.568(11) . ?
C674 H67J 0.9900 . ?
C674 H67K 0.9900 . ?
C675 C676 1.377(14) . ?
C675 H67L 0.9900 . ?
C675 H67M 0.9900 . ?
C676 H67N 0.9800 . ?
C676 H67O 0.9800 . ?
C676 H67P 0.9800 . ?
C677 C678 1.484(8) . ?
C677 H67Q 0.9900 . ?
C677 H67R 0.9900 . ?
C678 C679 1.526(9) . ?
C678 H67S 0.9900 . ?
C678 H67T 0.9900 . ?
C679 C680 1.478(12) . ?
C679 H67U 0.9900 . ?
C679 H67V 0.9900 . ?
C680 H68A 0.9800 . ?
C680 H68B 0.9800 . ?
C680 H68C 0.9800 . ?
C681 C682 1.478(8) . ?
C681 H68D 0.9900 . ?
C681 H68E 0.9900 . ?
C682 C683 1.534(8) . ?
C682 H68F 0.9900 . ?
C682 H68G 0.9900 . ?
C683 C684 1.467(10) . ?
C683 H68H 0.9900 . ?
C683 H68I 0.9900 . ?
C684 H68J 0.9800 . ?
C684 H68K 0.9800 . ?
C684 H68L 0.9800 . ?
N685 C694 1.472(11) . ?
N685 C690 1.488(11) . ?
N685 C686 1.492(11) . ?
N685 C698 1.574(11) . ?
C686 C687 1.528(12) . ?
C686 H68M 0.9900 . ?
C686 H68N 0.9900 . ?
C687 C688 1.549(13) . ?
C687 H68O 0.9900 . ?
C687 H68P 0.9900 . ?
C688 C689 1.605(13) . ?
C688 H68Q 0.9900 . ?
C688 H68R 0.9900 . ?
C689 H68S 0.9800 . ?
C689 H68T 0.9800 . ?
C689 H68U 0.9800 . ?
C690 C691 1.477(12) . ?
C690 H69A 0.9900 . ?
C690 H69B 0.9900 . ?
C691 C692 1.513(12) . ?
C691 H69C 0.9900 . ?
C691 H69D 0.9900 . ?
C692 C693 1.492(12) . ?
C692 H69E 0.9900 . ?
C692 H69F 0.9900 . ?
C693 H69G 0.9800 . ?
C693 H69H 0.9800 . ?
C693 H69I 0.9800 . ?
C694 C695 1.589(12) . ?
C694 H69J 0.9900 . ?
C694 H69K 0.9900 . ?
C695 C696 1.555(11) . ?
C695 H69L 0.9900 . ?
C695 H69M 0.9900 . ?
C696 C697 1.526(11) . ?
C696 H69N 0.9900 . ?
C696 H69O 0.9900 . ?
C697 H69P 0.9800 . ?
C697 H69Q 0.9800 . ?
C697 H69R 0.9800 . ?
C698 C699 1.452(11) . ?
C698 H69S 0.9900 . ?
C698 H69T 0.9900 . ?
C699 C700 1.547(11) . ?
C699 H69U 0.9900 . ?
C699 H69V 0.9900 . ?
C700 C701 1.533(14) . ?
C700 C70B 1.535(13) . ?
C700 H70A 0.9900 . ?
C700 H70B 0.9900 . ?
C700 H70C 0.9900 . ?
C700 H70D 0.9900 . ?
C701 H70E 0.9800 . ?
C701 H70F 0.9800 . ?
C701 H70G 0.9800 . ?
C70B H70H 0.9800 . ?
C70B H70I 0.9800 . ?
C70B H70J 0.9800 . ?
O703 C703 1.223(7) . ?
O705 C705 1.440(8) . ?
O705 H705 0.858(10) . ?
C702 C703 1.395(11) . ?
C702 H70K 0.9800 . ?
C702 H70L 0.9800 . ?
C702 H70M 0.9800 . ?
C703 C704 1.549(11) . ?
C704 C705 1.560(11) . ?
C704 H70N 0.9900 . ?
C704 H70O 0.9900 . ?
C705 C706 1.496(10) . ?
C705 C707 1.505(11) . ?
C706 H70P 0.9800 . ?
C706 H70Q 0.9800 . ?
C706 H70R 0.9800 . ?
C707 H70S 0.9800 . ?
C707 H70T 0.9800 . ?
C707 H70U 0.9800 . ?
O709 C709 1.204(6) . ?
O711 C711 1.472(10) . ?
O711 H711 0.860(19) . ?
C708 C709 1.488(10) . ?
C708 H70V 0.9800 . ?
C708 H70W 0.9800 . ?
C708 H70X 0.9800 . ?
C709 C710 1.493(10) . ?
C710 C711 1.501(10) . ?
C710 H71A 0.9900 . ?
C710 H71B 0.9900 . ?
C711 C713 1.510(8) . ?
C711 C712 1.517(9) . ?
C712 H71C 0.9800 . ?
C712 H71D 0.9800 . ?
C712 H71E 0.9800 . ?
C713 H71F 0.9800 . ?
C713 H71G 0.9800 . ?
C713 H71H 0.9800 . ?
O715 C715 1.295(11) . ?
O717 C717 1.479(8) . ?
O717 H717 0.889(19) . ?
C714 C715 1.481(11) . ?
C714 H71I 0.9800 . ?
C714 H71J 0.9800 . ?
C714 H71K 0.9800 . ?
C715 C716 1.378(11) . ?
C716 C717 1.533(10) . ?
C716 H71L 0.9900 . ?
C716 H71M 0.9900 . ?
C717 C719 1.430(10) . ?
C717 C718 1.535(9) . ?
C718 H71N 0.9800 . ?
C718 H71O 0.9800 . ?
C718 H71P 0.9800 . ?
C719 H71Q 0.9800 . ?
C719 H71R 0.9800 . ?
C719 H71S 0.9800 . ?
O721 C721 1.196(8) . ?
O723 C723 1.441(7) . ?
O723 H723 0.87(2) . ?
C720 C721 1.444(9) . ?
C720 H72A 0.9800 . ?
C720 H72B 0.9800 . ?
C720 H72C 0.9800 . ?
C721 C722 1.509(9) . ?
C722 C723 1.522(7) . ?
C722 H72D 0.9900 . ?
C722 H72E 0.9900 . ?
C723 C724 1.478(8) . ?
C723 C725 1.488(8) . ?
C724 H72F 0.9800 . ?
C724 H72G 0.9800 . ?
C724 H72H 0.9800 . ?
C725 H72I 0.9800 . ?
C725 H72J 0.9800 . ?
C725 H72K 0.9800 . ?
O727 C727 1.223(8) . ?
O729 C729 1.421(7) . ?
O729 H729 0.861(16) . ?
C726 C727 1.467(11) . ?
C726 H72L 0.9800 . ?
C726 H72M 0.9800 . ?
C726 H72N 0.9800 . ?
C727 C728 1.509(10) . ?
C728 C729 1.529(9) . ?
C728 H72O 0.9900 . ?
C728 H72P 0.9900 . ?
C729 C730 1.475(11) . ?
C729 C731 1.517(11) . ?
C730 H73A 0.9800 . ?
C730 H73B 0.9800 . ?
C730 H73C 0.9800 . ?
C731 H73D 0.9800 . ?
C731 H73E 0.9800 . ?
C731 H73F 0.9800 . ?
O733 C733 1.244(8) . ?
O735 C735 1.477(10) . ?
O735 H735 0.8402(11) . ?
C732 C733 1.453(10) . ?
C732 H73G 0.9800 . ?
C732 H73H 0.9800 . ?
C732 H73I 0.9800 . ?
C733 C734 1.488(9) . ?
C734 C735 1.537(11) . ?
C734 H73J 0.9900 . ?
C734 H73K 0.9900 . ?
C735 C736 1.466(13) . ?
C735 C737 1.487(12) . ?
C736 H73L 0.9800 . ?
C736 H73M 0.9800 . ?
C736 H73N 0.9800 . ?
C737 H73O 0.9800 . ?
C737 H73P 0.9800 . ?
C737 H73Q 0.9800 . ?
O739 C739 1.259(9) . ?
O741 C741 1.486(9) . ?
O741 H741 0.863(10) . ?
C738 C739 1.397(10) . ?
C738 H73R 0.9800 . ?
C738 H73S 0.9800 . ?
C738 H73T 0.9800 . ?
C739 C740 1.522(11) . ?
C740 C741 1.485(9) . ?
C740 H74A 0.9900 . ?
C740 H74B 0.9900 . ?
C741 C743 1.500(10) . ?
C741 C742 1.519(10) . ?
C742 H74C 0.9800 . ?
C742 H74D 0.9800 . ?
C742 H74E 0.9800 . ?
C743 H74F 0.9800 . ?
C743 H74G 0.9800 . ?
C743 H74H 0.9800 . ?
O745 C745 1.220(13) . ?
O747 C747 1.451(14) . ?
O747 H747 0.8401(18) . ?
C744 C745 1.456(17) . ?
C744 H74I 0.9800 . ?
C744 H74J 0.9800 . ?
C744 H74K 0.9800 . ?
C745 C746 1.638(18) . ?
C746 C747 1.473(15) . ?
C746 H74L 0.9900 . ?
C746 H74M 0.9900 . ?
C747 C748 1.463(12) . ?
C747 C749 1.523(14) . ?
C748 H74N 0.9800 . ?
C748 H74O 0.9800 . ?
C748 H74P 0.9800 . ?
C749 H74Q 0.9800 . ?
C749 H74R 0.9800 . ?
C749 H74S 0.9800 . ?
O751 C751 1.246(11) . ?
O753 C753 1.483(9) . ?
O753 H753 0.8403(11) . ?
C750 C751 1.553(14) . ?
C750 H75D 0.9800 . ?
C750 H75E 0.9800 . ?
C750 H75F 0.9800 . ?
C751 C752 1.483(12) . ?
C752 C753 1.477(13) . ?
C752 H75G 0.9900 . ?
C752 H75H 0.9900 . ?
C753 C755 1.457(14) . ?
C753 C754 1.537(13) . ?
C754 H75I 0.9800 . ?
C754 H75J 0.9800 . ?
C754 H75K 0.9800 . ?
C755 H75L 0.9800 . ?
C755 H75M 0.9800 . ?
C755 H75N 0.9800 . ?
O757 C757 1.210(10) . ?
C756 C757 1.489(13) . ?
C756 H75O 0.9800 . ?
C756 H75P 0.9800 . ?
C756 H75Q 0.9800 . ?
C757 C758 1.491(16) . ?
C758 H75R 0.9800 . ?
C758 H75S 0.9800 . ?
C758 H75T 0.9800 . ?
O759 H75U 0.88(2) . ?
O759 H75V 0.866(19) . ?

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
O3 P1 O2 116.63(13) . . ?
O3 P1 O1 111.28(13) . . ?
O2 P1 O1 109.11(12) . . ?
O3 P1 O4 109.08(13) . . ?
O2 P1 O4 103.93(13) . . ?
O1 P1 O4 106.07(13) . . ?
O6 P2 O5 117.12(14) . . ?
O6 P2 O7 110.42(13) . . ?
O5 P2 O7 109.09(13) . . ?
O6 P2 O4 109.33(13) . . ?
O5 P2 O4 104.02(13) . . ?
O7 P2 O4 106.16(13) . . ?
P1 O1 H1 114(3) . . ?
P2 O4 P1 135.44(15) . . ?
P2 O7 H7 121(3) . . ?
O10 P3 O9 116.85(13) . . ?
O10 P3 O8 108.65(14) . . ?
O9 P3 O8 110.69(14) . . ?
O10 P3 O11 103.93(14) . . ?
O9 P3 O11 109.62(13) . . ?
O8 P3 O11 106.43(13) . . ?
O15 P4 O14 116.88(14) . . ?
O15 P4 O12 111.29(13) . . ?
O14 P4 O12 109.03(14) . . ?
O15 P4 O11 109.00(14) . . ?
O14 P4 O11 104.16(13) . . ?
O12 P4 O11 105.68(13) . . ?
P3 O8 H8 119(3) . . ?
P3 O11 P4 134.31(16) . . ?
P4 O12 H12O 112(3) . . ?
O17 P5 O16 118.35(13) . . ?
O17 P5 O18 110.86(13) . . ?
O16 P5 O18 108.07(12) . . ?
O17 P5 O19 109.38(13) . . ?
O16 P5 O19 103.88(13) . . ?
O18 P5 O19 105.36(13) . . ?
O21 P6 O20 117.28(14) . . ?
O21 P6 O22 111.13(13) . . ?
O20 P6 O22 107.90(14) . . ?
O21 P6 O19 109.45(13) . . ?
O20 P6 O19 103.98(13) . . ?
O22 P6 O19 106.38(13) . . ?
P5 O18 H18 117(3) . . ?
P5 O19 P6 134.89(15) . . ?
P6 O22 H22 116(3) . . ?
O23 P7 O25 117.50(14) . . ?
O23 P7 O24 111.20(14) . . ?
O25 P7 O24 108.10(14) . . ?
O23 P7 O26 109.27(15) . . ?
O25 P7 O26 104.12(15) . . ?
O24 P7 O26 105.83(14) . . ?
O30 P8 O27 117.17(15) . . ?
O30 P8 O29 110.59(13) . . ?
O27 P8 O29 108.40(16) . . ?
O30 P8 O26 109.50(15) . . ?
O27 P8 O26 103.94(14) . . ?
O29 P8 O26 106.57(14) . . ?
P7 O24 H24O 117(4) . . ?
P7 O26 P8 134.87(16) . . ?
P8 O29 H29O 105(4) . . ?
O31 P9 O32 116.56(13) . . ?
O31 P9 O33 108.60(12) . . ?
O32 P9 O33 110.80(13) . . ?
O31 P9 O34 104.53(12) . . ?
O32 P9 O34 109.02(13) . . ?
O33 P9 O34 106.73(13) . . ?
O36 P10 O35 117.47(16) . . ?
O36 P10 O37 111.27(15) . . ?
O35 P10 O37 108.78(15) . . ?
O36 P10 O34 109.02(13) . . ?
O35 P10 O34 103.69(14) . . ?
O37 P10 O34 105.75(13) . . ?
P9 O33 H33 112(3) . . ?
P10 O34 P9 135.67(15) . . ?
P10 O37 H37 112(4) . . ?
O38 P11 O40 116.72(16) . . ?
O38 P11 O39 109.71(16) . . ?
O40 P11 O39 110.96(16) . . ?
O38 P11 O41 103.47(17) . . ?
O40 P11 O41 109.13(15) . . ?
O39 P11 O41 106.10(15) . . ?
O45 P12 O42 116.48(15) . . ?
O45 P12 O44 111.02(14) . . ?
O42 P12 O44 109.37(16) . . ?
O45 P12 O41 108.86(15) . . ?
O42 P12 O41 104.05(14) . . ?
O44 P12 O41 106.38(14) . . ?
P11 O39 H39O 114(4) . . ?
P11 O41 P12 134.56(17) . . ?
P12 O44 H44O 118(3) . . ?
O48 P13 O47 115.94(13) . . ?
O48 P13 O46 109.47(13) . . ?
O47 P13 O46 110.88(13) . . ?
O48 P13 O49 103.83(13) . . ?
O47 P13 O49 109.17(13) . . ?
O46 P13 O49 106.97(13) . . ?
O52 P14 O50 116.96(14) . . ?
O52 P14 O51 110.98(13) . . ?
O50 P14 O51 108.85(14) . . ?
O52 P14 O49 109.84(13) . . ?
O50 P14 O49 103.73(13) . . ?
O51 P14 O49 105.69(13) . . ?
P13 O46 H46 124(3) . . ?
P13 O49 P14 134.93(16) . . ?
P14 O51 H51 112(3) . . ?
O55 P15 O54 117.42(13) . . ?
O55 P15 O53 110.62(14) . . ?
O54 P15 O53 108.62(13) . . ?
O55 P15 O56 109.54(14) . . ?
O54 P15 O56 103.87(14) . . ?
O53 P15 O56 106.01(13) . . ?
O60 P16 O57 116.02(15) . . ?
O60 P16 O59 109.52(15) . . ?
O57 P16 O59 111.45(13) . . ?
O60 P16 O56 103.79(13) . . ?
O57 P16 O56 109.01(14) . . ?
O59 P16 O56 106.37(14) . . ?
P15 O53 H53 112(3) . . ?
P16 O56 P15 135.11(16) . . ?
P16 O59 H59O 111(4) . . ?
C5 N1 N2 110.1(4) . . ?
C5 N1 C59 130.3(3) . . ?
N2 N1 C59 119.4(3) . . ?
N3 N2 N1 107.4(4) . . ?
N2 N3 C4 109.2(4) . . ?
C8 N7 C6 118.1(3) . . ?
C13 N12 C8 125.1(3) . . ?
C13 N12 H12 116(3) . . ?
C8 N12 H12 119(3) . . ?
C20 N16 N17 110.5(4) . . ?
C20 N16 C14 127.9(3) . . ?
N17 N16 C14 121.6(4) . . ?
N18 N17 N16 107.2(4) . . ?
N17 N18 C19 108.6(3) . . ?
C23 N22 C21 118.5(3) . . ?
C28 N27 C23 127.8(3) . . ?
C28 N27 H27 118(3) . . ?
C23 N27 H27 115(3) . . ?
N32 N31 C35 110.3(4) . . ?
N32 N31 C29 119.6(3) . . ?
C35 N31 C29 130.0(4) . . ?
N33 N32 N31 107.5(4) . . ?
N32 N33 C34 109.0(4) . . ?
C38 N37 C36 117.8(4) . . ?
C43 N42 C38 126.6(4) . . ?
C43 N42 H42 115(3) . . ?
C38 N42 H42 119(3) . . ?
C50 N46 N47 111.3(3) . . ?
C50 N46 C44 128.4(3) . . ?
N47 N46 C44 120.0(3) . . ?
N48 N47 N46 106.7(3) . . ?
N47 N48 C49 109.3(3) . . ?
C53 N52 C51 119.2(3) . . ?
C58 N57 C53 127.8(3) . . ?
C58 N57 H57 115(3) . . ?
C53 N57 H57 117(3) . . ?
C5 C4 N3 106.9(4) . . ?
C5 C4 C6 132.6(4) . . ?
N3 C4 C6 120.4(4) . . ?
N1 C5 C4 106.3(3) . . ?
N1 C5 H5 126.9 . . ?
C4 C5 H5 126.9 . . ?
N7 C6 C11 122.3(4) . . ?
N7 C6 C4 116.9(4) . . ?
C11 C6 C4 120.8(4) . . ?
N7 C8 C9 123.4(4) . . ?
N7 C8 N12 112.5(3) . . ?
C9 C8 N12 124.0(4) . . ?
C10 C9 C8 117.3(4) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C6 117.9(4) . . ?
C10 C11 H11 121.1 . . ?
C6 C11 H11 121.1 . . ?
O13 C13 N12 125.8(4) . . ?
O13 C13 C14 120.9(4) . . ?
N12 C13 C14 113.3(3) . . ?
N16 C14 C15 110.5(4) . . ?
N16 C14 C13 106.9(3) . . ?
C15 C14 C13 112.0(4) . . ?
N16 C14 H14 109.1 . . ?
C15 C14 H14 109.1 . . ?
C13 C14 H14 109.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N18 C19 C20 109.2(4) . . ?
N18 C19 C21 123.8(4) . . ?
C20 C19 C21 127.0(4) . . ?
N16 C20 C19 104.5(4) . . ?
N16 C20 H20 127.7 . . ?
C19 C20 H20 127.7 . . ?
N22 C21 C26 122.4(4) . . ?
N22 C21 C19 113.6(3) . . ?
C26 C21 C19 124.0(4) . . ?
N22 C23 N27 111.4(3) . . ?
N22 C23 C24 123.9(4) . . ?
N27 C23 C24 124.6(4) . . ?
C25 C24 C23 116.4(5) . . ?
C25 C24 H24 121.8 . . ?
C23 C24 H24 121.8 . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C21 C26 C25 118.1(4) . . ?
C21 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
O28 C28 N27 125.3(4) . . ?
O28 C28 C29 121.1(4) . . ?
N27 C28 C29 113.5(3) . . ?
N31 C29 C30 111.3(4) . . ?
N31 C29 C28 110.1(4) . . ?
C30 C29 C28 108.4(4) . . ?
N31 C29 H29 109.0 . . ?
C30 C29 H29 109.0 . . ?
C28 C29 H29 109.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C34 N33 107.8(4) . . ?
C35 C34 C36 130.8(4) . . ?
N33 C34 C36 121.3(4) . . ?
N31 C35 C34 105.3(4) . . ?
N31 C35 H35 127.3 . . ?
C34 C35 H35 127.3 . . ?
N37 C36 C41 122.6(5) . . ?
N37 C36 C34 115.2(4) . . ?
C41 C36 C34 122.2(4) . . ?
N37 C38 C39 123.2(4) . . ?
N37 C38 N42 112.7(4) . . ?
C39 C38 N42 124.1(4) . . ?
C40 C39 C38 117.2(5) . . ?
C40 C39 H39 121.4 . . ?
C38 C39 H39 121.4 . . ?
C41 C40 C39 121.2(5) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C36 117.8(5) . . ?
C40 C41 H41 121.1 . . ?
C36 C41 H41 121.1 . . ?
O43 C43 N42 125.1(4) . . ?
O43 C43 C44 120.7(4) . . ?
N42 C43 C44 114.1(4) . . ?
N46 C44 C43 105.8(3) . . ?
N46 C44 C45 111.2(3) . . ?
C43 C44 C45 113.0(4) . . ?
N46 C44 H44 108.9 . . ?
C43 C44 H44 108.9 . . ?
C45 C44 H44 108.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N48 C49 C50 108.3(3) . . ?
N48 C49 C51 124.2(3) . . ?
C50 C49 C51 127.5(3) . . ?
N46 C50 C49 104.4(3) . . ?
N46 C50 H50 127.8 . . ?
C49 C50 H50 127.8 . . ?
N52 C51 C56 122.6(3) . . ?
N52 C51 C49 114.2(3) . . ?
C56 C51 C49 123.1(3) . . ?
N52 C53 N57 113.0(3) . . ?
N52 C53 C54 122.7(3) . . ?
N57 C53 C54 124.3(3) . . ?
C55 C54 C53 116.8(4) . . ?
C55 C54 H54 121.6 . . ?
C53 C54 H54 121.6 . . ?
C54 C55 C56 121.5(3) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C51 C56 C55 117.2(4) . . ?
C51 C56 H56 121.4 . . ?
C55 C56 H56 121.4 . . ?
O58 C58 N57 125.1(4) . . ?
O58 C58 C59 120.7(3) . . ?
N57 C58 C59 114.1(3) . . ?
N1 C59 C60 111.1(4) . . ?
N1 C59 C58 109.3(3) . . ?
C60 C59 C58 108.3(3) . . ?
N1 C59 H59 109.4 . . ?
C60 C59 H59 109.4 . . ?
C58 C59 H59 109.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C65 N61 N62 111.4(4) . . ?
C65 N61 C119 128.2(4) . . ?
N62 N61 C119 120.1(3) . . ?
N63 N62 N61 106.8(4) . . ?
N62 N63 C64 109.1(4) . . ?
C68 N67 C66 118.9(4) . . ?
C73 N72 C68 128.3(4) . . ?
C73 N72 H72 114(3) . . ?
C68 N72 H72 117(3) . . ?
N77 N76 C80 111.0(3) . . ?
N77 N76 C74 120.8(3) . . ?
C80 N76 C74 127.8(3) . . ?
N78 N77 N76 107.0(3) . . ?
N77 N78 C79 109.0(3) . . ?
C83 N82 C81 118.6(3) . . ?
C88 N87 C83 126.9(3) . . ?
C88 N87 H87 121(3) . . ?
C83 N87 H87 111(3) . . ?
C95 N91 N92 111.4(3) . . ?
C95 N91 C89 127.8(3) . . ?
N92 N91 C89 120.8(3) . . ?
N93 N92 N91 107.4(3) . . ?
N92 N93 C94 108.3(3) . . ?
C98 N97 C96 118.4(3) . . ?
C103 N102 C98 128.7(3) . . ?
C103 N102 H102 113(3) . . ?
C98 N102 H102 119(3) . . ?
C110 N106 N107 111.5(4) . . ?
C110 N106 C104 128.4(4) . . ?
N107 N106 C104 120.1(4) . . ?
N108 N107 N106 106.5(4) . . ?
N107 N108 C109 109.5(3) . . ?
C113 N112 C111 118.1(3) . . ?
C118 N117 C113 127.3(3) . . ?
C118 N117 H117 111(3) . . ?
C113 N117 H117 121(3) . . ?
C65 C64 N63 107.8(4) . . ?
C65 C64 C66 127.9(4) . . ?
N63 C64 C66 124.3(4) . . ?
N61 C65 C64 104.9(4) . . ?
N61 C65 H65 127.6 . . ?
C64 C65 H65 127.6 . . ?
N67 C66 C71 122.7(5) . . ?
N67 C66 C64 113.4(4) . . ?
C71 C66 C64 123.9(4) . . ?
N67 C68 C69 123.3(4) . . ?
N67 C68 N72 111.7(4) . . ?
C69 C68 N72 125.0(4) . . ?
C70 C69 C68 116.9(5) . . ?
C70 C69 H69 121.6 . . ?
C68 C69 H69 121.6 . . ?
C69 C70 C71 120.9(5) . . ?
C69 C70 H70 119.5 . . ?
C71 C70 H70 119.5 . . ?
C66 C71 C70 117.3(5) . . ?
C66 C71 H71 121.3 . . ?
C70 C71 H71 121.3 . . ?
O73 C73 N72 125.2(4) . . ?
O73 C73 C74 123.1(4) . . ?
N72 C73 C74 111.5(3) . . ?
N76 C74 C73 111.8(3) . . ?
N76 C74 C75 109.9(4) . . ?
C73 C74 C75 108.3(3) . . ?
N76 C74 H74 108.9 . . ?
C73 C74 H74 108.9 . . ?
C75 C74 H74 108.9 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N78 C79 C80 108.3(3) . . ?
N78 C79 C81 122.6(3) . . ?
C80 C79 C81 128.8(4) . . ?
N76 C80 C79 104.6(3) . . ?
N76 C80 H80 127.7 . . ?
C79 C80 H80 127.7 . . ?
N82 C81 C86 122.6(4) . . ?
N82 C81 C79 114.8(3) . . ?
C86 C81 C79 122.5(4) . . ?
N82 C83 C84 123.0(4) . . ?
N82 C83 N87 112.6(3) . . ?
C84 C83 N87 124.3(3) . . ?
C85 C84 C83 117.0(4) . . ?
C85 C84 H84 121.5 . . ?
C83 C84 H84 121.5 . . ?
C86 C85 C84 121.0(4) . . ?
C86 C85 H85 119.5 . . ?
C84 C85 H85 119.5 . . ?
C85 C86 C81 117.8(4) . . ?
C85 C86 H86 121.1 . . ?
C81 C86 H86 121.1 . . ?
O88 C88 N87 125.4(3) . . ?
O88 C88 C89 121.1(3) . . ?
N87 C88 C89 113.4(3) . . ?
N91 C89 C90 110.4(3) . . ?
N91 C89 C88 108.6(2) . . ?
C90 C89 C88 112.6(3) . . ?
N91 C89 H89 108.3 . . ?
C90 C89 H89 108.3 . . ?
C88 C89 H89 108.3 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N93 C94 C95 108.7(3) . . ?
N93 C94 C96 124.3(3) . . ?
C95 C94 C96 127.0(3) . . ?
N91 C95 C94 104.2(3) . . ?
N91 C95 H95 127.9 . . ?
C94 C95 H95 127.9 . . ?
N97 C96 C101 122.4(3) . . ?
N97 C96 C94 114.5(3) . . ?
C101 C96 C94 123.1(3) . . ?
N97 C98 C99 123.5(4) . . ?
N97 C98 N102 111.8(3) . . ?
C99 C98 N102 124.7(3) . . ?
C100 C99 C98 117.1(4) . . ?
C100 C99 H99 121.5 . . ?
C98 C99 H99 121.5 . . ?
C101 C100 C99 120.2(4) . . ?
C101 C100 H100 119.9 . . ?
C99 C100 H100 119.9 . . ?
C100 C101 C96 118.4(4) . . ?
C100 C101 H101 120.8 . . ?
C96 C101 H101 120.8 . . ?
O103 C103 N102 124.6(4) . . ?
O103 C103 C104 122.7(4) . . ?
N102 C103 C104 112.6(3) . . ?
N106 C104 C103 111.3(4) . . ?
N106 C104 C105 110.9(4) . . ?
C103 C104 C105 109.6(5) . . ?
N106 C104 H104 108.3 . . ?
C103 C104 H104 108.3 . . ?
C105 C104 H104 108.3 . . ?
C104 C105 H10A 109.5 . . ?
C104 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C104 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C110 C109 N108 107.6(4) . . ?
C110 C109 C111 130.0(4) . . ?
N108 C109 C111 122.2(4) . . ?
N106 C110 C109 105.0(4) . . ?
N106 C110 H110 127.5 . . ?
C109 C110 H110 127.5 . . ?
N112 C111 C116 122.5(5) . . ?
N112 C111 C109 115.3(3) . . ?
C116 C111 C109 122.1(5) . . ?
N112 C113 C114 123.5(5) . . ?
N112 C113 N117 113.0(3) . . ?
C114 C113 N117 123.5(5) . . ?
C115 C114 C113 117.0(5) . . ?
C115 C114 H114 121.5 . . ?
C113 C114 H114 121.5 . . ?
C114 C115 C116 121.6(4) . . ?
C114 C115 H115 119.2 . . ?
C116 C115 H115 119.2 . . ?
C115 C116 C111 117.3(5) . . ?
C115 C116 H116 121.3 . . ?
C111 C116 H116 121.3 . . ?
O118 C118 N117 124.1(4) . . ?
O118 C118 C119 121.9(4) . . ?
N117 C118 C119 114.0(3) . . ?
N61 C119 C120 110.8(4) . . ?
N61 C119 C118 106.6(3) . . ?
C120 C119 C118 112.9(3) . . ?
N61 C119 H119 108.8 . . ?
C120 C119 H119 108.8 . . ?
C118 C119 H119 108.8 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C125 N121 N122 110.5(3) . . ?
C125 N121 C179 128.9(3) . . ?
N122 N121 C179 120.6(3) . . ?
N123 N122 N121 107.4(3) . . ?
N122 N123 C124 108.7(3) . . ?
C128 N127 C126 118.4(3) . . ?
C133 N132 C128 128.2(3) . . ?
C133 N132 H132 114(3) . . ?
C128 N132 H132 118(3) . . ?
C140 N136 N137 112.0(4) . . ?
C140 N136 C134 128.6(4) . . ?
N137 N136 C134 119.2(4) . . ?
N138 N137 N136 106.2(4) . . ?
N137 N138 C139 109.6(4) . . ?
C143 N142 C141 117.8(3) . . ?
C148 N147 C143 126.3(3) . . ?
C148 N147 H147 116(3) . . ?
C143 N147 H147 116(3) . . ?
C155 N151 N152 110.6(4) . . ?
C155 N151 C149 128.5(3) . . ?
N152 N151 C149 120.8(3) . . ?
N153 N152 N151 107.4(3) . . ?
N152 N153 C154 108.4(4) . . ?
C158 N157 C156 117.8(4) . . ?
C163 N162 C158 126.8(4) . . ?
C163 N162 H162 117(3) . . ?
C158 N162 H162 116(3) . . ?
N167 N166 C170 110.7(3) . . ?
N167 N166 C164 121.0(4) . . ?
C170 N166 C164 128.1(4) . . ?
N168 N167 N166 107.2(3) . . ?
N167 N168 C169 108.7(3) . . ?
C173 N172 C171 117.8(3) . . ?
C178 N177 C173 124.8(3) . . ?
C178 N177 H177 117(3) . . ?
C173 N177 H177 117(3) . . ?
N123 C124 C125 108.7(4) . . ?
N123 C124 C126 123.6(4) . . ?
C125 C124 C126 127.6(3) . . ?
N121 C125 C124 104.7(3) . . ?
N121 C125 H125 127.7 . . ?
C124 C125 H125 127.7 . . ?
N127 C126 C131 122.7(4) . . ?
N127 C126 C124 114.0(3) . . ?
C131 C126 C124 123.3(4) . . ?
N127 C128 N132 112.2(3) . . ?
N127 C128 C129 122.7(4) . . ?
N132 C128 C129 125.1(4) . . ?
C130 C129 C128 117.5(4) . . ?
C130 C129 H129 121.2 . . ?
C128 C129 H129 121.2 . . ?
C129 C130 C131 121.1(4) . . ?
C129 C130 H130 119.5 . . ?
C131 C130 H130 119.5 . . ?
C130 C131 C126 117.6(4) . . ?
C130 C131 H131 121.2 . . ?
C126 C131 H131 121.2 . . ?
O133 C133 N132 125.1(4) . . ?
O133 C133 C134 121.7(4) . . ?
N132 C133 C134 113.1(3) . . ?
N136 C134 C135 110.5(4) . . ?
N136 C134 C133 109.6(4) . . ?
C135 C134 C133 109.2(4) . . ?
N136 C134 H134 109.2 . . ?
C135 C134 H134 109.2 . . ?
C133 C134 H134 109.2 . . ?
C134 C135 H13A 109.5 . . ?
C134 C135 H13B 109.5 . . ?
H13A C135 H13B 109.5 . . ?
C134 C135 H13C 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
C140 C139 N138 108.1(4) . . ?
C140 C139 C141 130.2(5) . . ?
N138 C139 C141 121.7(4) . . ?
N136 C140 C139 104.1(4) . . ?
N136 C140 H140 128.0 . . ?
C139 C140 H140 128.0 . . ?
N142 C141 C146 123.5(4) . . ?
N142 C141 C139 116.4(3) . . ?
C146 C141 C139 120.2(4) . . ?
N142 C143 C144 123.2(4) . . ?
N142 C143 N147 113.3(3) . . ?
C144 C143 N147 123.5(4) . . ?
C145 C144 C143 117.7(4) . . ?
C145 C144 H144 121.2 . . ?
C143 C144 H144 121.2 . . ?
C144 C145 C146 120.4(4) . . ?
C144 C145 H145 119.8 . . ?
C146 C145 H145 119.8 . . ?
C141 C146 C145 117.4(5) . . ?
C141 C146 H146 121.3 . . ?
C145 C146 H146 121.3 . . ?
O148 C148 N147 125.3(4) . . ?
O148 C148 C149 120.6(4) . . ?
N147 C148 C149 114.1(3) . . ?
N151 C149 C150 110.2(4) . . ?
N151 C149 C148 108.5(3) . . ?
C150 C149 C148 112.1(3) . . ?
N151 C149 H149 108.6 . . ?
C150 C149 H149 108.6 . . ?
C148 C149 H149 108.6 . . ?
C149 C150 H15D 109.5 . . ?
C149 C150 H15E 109.5 . . ?
H15D C150 H15E 109.5 . . ?
C149 C150 H15F 109.5 . . ?
H15D C150 H15F 109.5 . . ?
H15E C150 H15F 109.5 . . ?
N153 C154 C155 108.9(4) . . ?
N153 C154 C156 123.3(4) . . ?
C155 C154 C156 127.8(4) . . ?
N151 C155 C154 104.7(3) . . ?
N151 C155 H155 127.7 . . ?
C154 C155 H155 127.7 . . ?
N157 C156 C161 122.8(5) . . ?
N157 C156 C154 114.1(4) . . ?
C161 C156 C154 123.1(4) . . ?
N157 C158 C159 123.9(4) . . ?
N157 C158 N162 111.4(4) . . ?
C159 C158 N162 124.7(5) . . ?
C160 C159 C158 117.1(5) . . ?
C160 C159 H159 121.5 . . ?
C158 C159 H159 121.5 . . ?
C159 C160 C161 120.4(5) . . ?
C159 C160 H160 119.8 . . ?
C161 C160 H160 119.8 . . ?
C156 C161 C160 118.1(5) . . ?
C156 C161 H161 121.0 . . ?
C160 C161 H161 121.0 . . ?
O163 C163 N162 125.6(5) . . ?
O163 C163 C164 122.3(4) . . ?
N162 C163 C164 111.9(4) . . ?
N166 C164 C165 110.4(4) . . ?
N166 C164 C163 108.6(4) . . ?
C165 C164 C163 109.9(4) . . ?
N166 C164 H164 109.3 . . ?
C165 C164 H164 109.3 . . ?
C163 C164 H164 109.3 . . ?
C164 C165 H16A 109.5 . . ?
C164 C165 H16B 109.5 . . ?
H16A C165 H16B 109.5 . . ?
C164 C165 H16C 109.5 . . ?
H16A C165 H16C 109.5 . . ?
H16B C165 H16C 109.5 . . ?
C170 C169 N168 108.9(4) . . ?
C170 C169 C171 128.9(4) . . ?
N168 C169 C171 122.2(4) . . ?
N166 C170 C169 104.5(4) . . ?
N166 C170 H170 127.7 . . ?
C169 C170 H170 127.7 . . ?
N172 C171 C176 122.6(4) . . ?
N172 C171 C169 114.9(3) . . ?
C176 C171 C169 122.6(4) . . ?
N172 C173 C174 123.7(3) . . ?
N172 C173 N177 113.7(3) . . ?
C174 C173 N177 122.5(3) . . ?
C175 C174 C173 117.5(4) . . ?
C175 C174 H174 121.2 . . ?
C173 C174 H174 121.2 . . ?
C174 C175 C176 119.9(4) . . ?
C174 C175 H175 120.0 . . ?
C176 C175 H175 120.0 . . ?
C175 C176 C171 118.4(4) . . ?
C175 C176 H176 120.8 . . ?
C171 C176 H176 120.8 . . ?
O178 C178 N177 125.1(4) . . ?
O178 C178 C179 121.2(3) . . ?
N177 C178 C179 113.7(3) . . ?
N121 C179 C180 111.6(3) . . ?
N121 C179 C178 107.1(3) . . ?
C180 C179 C178 112.4(3) . . ?
N121 C179 H179 108.5 . . ?
C180 C179 H179 108.5 . . ?
C178 C179 H179 108.5 . . ?
C179 C180 H18A 109.5 . . ?
C179 C180 H18B 109.5 . . ?
H18A C180 H18B 109.5 . . ?
C179 C180 H18C 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C185 N181 N182 110.3(5) . . ?
C185 N181 C239 128.9(4) . . ?
N182 N181 C239 120.7(4) . . ?
N183 N182 N181 108.1(4) . . ?
N182 N183 C184 108.0(4) . . ?
C188 N187 C186 117.9(4) . . ?
C193 N192 C188 126.0(4) . . ?
C193 N192 H192 119(3) . . ?
C188 N192 H192 114(3) . . ?
C200 N196 N197 111.5(3) . . ?
C200 N196 C194 127.4(3) . . ?
N197 N196 C194 120.4(3) . . ?
N198 N197 N196 105.7(3) . . ?
N197 N198 C199 109.9(3) . . ?
C203 N202 C201 119.0(3) . . ?
C208 N207 C203 127.5(3) . . ?
C208 N207 H207 118(3) . . ?
C203 N207 H207 114(3) . . ?
C215 N211 N212 111.1(3) . . ?
C215 N211 C209 128.7(3) . . ?
N212 N211 C209 120.1(3) . . ?
N213 N212 N211 106.4(3) . . ?
N212 N213 C214 109.1(3) . . ?
C218 N217 C216 118.4(4) . . ?
C223 N222 C218 127.5(5) . . ?
C223 N222 H222 121(4) . . ?
C218 N222 H222 112(4) . . ?
C230 N226 N227 107.9(7) . . ?
C230 N226 C224 128.7(4) . . ?
N227 N226 C224 122.6(6) . . ?
N228 N227 N226 108.5(7) . . ?
N227 N228 C229 109.6(6) . . ?
C233 N232 C231 118.9(5) . . ?
C238 N237 C233 127.8(4) . . ?
C238 N237 H237 123(4) . . ?
C233 N237 H237 109(4) . . ?
N183 C184 C185 108.9(5) . . ?
N183 C184 C186 121.3(5) . . ?
C185 C184 C186 129.7(4) . . ?
N181 C185 C184 104.7(4) . . ?
N181 C185 H185 127.6 . . ?
C184 C185 H185 127.6 . . ?
N187 C186 C191 122.1(5) . . ?
N187 C186 C184 115.2(4) . . ?
C191 C186 C184 122.7(4) . . ?
N187 C188 C189 123.8(4) . . ?
N187 C188 N192 112.5(4) . . ?
C189 C188 N192 123.7(4) . . ?
C190 C189 C188 117.4(5) . . ?
C190 C189 H189 121.3 . . ?
C188 C189 H189 121.3 . . ?
C189 C190 C191 120.0(4) . . ?
C189 C190 H190 120.0 . . ?
C191 C190 H190 120.0 . . ?
C190 C191 C186 118.8(4) . . ?
C190 C191 H191 120.6 . . ?
C186 C191 H191 120.6 . . ?
O193 C193 N192 124.4(4) . . ?
O193 C193 C194 121.8(4) . . ?
N192 C193 C194 113.8(3) . . ?
N196 C194 C195 112.8(4) . . ?
N196 C194 C193 105.4(3) . . ?
C195 C194 C193 112.8(4) . . ?
N196 C194 H194 108.6 . . ?
C195 C194 H194 108.6 . . ?
C193 C194 H194 108.6 . . ?
C194 C195 H19A 109.5 . . ?
C194 C195 H19B 109.5 . . ?
H19A C195 H19B 109.5 . . ?
C194 C195 H19C 109.5 . . ?
H19A C195 H19C 109.5 . . ?
H19B C195 H19C 109.5 . . ?
C200 C199 N198 107.8(3) . . ?
C200 C199 C201 127.2(3) . . ?
N198 C199 C201 124.9(3) . . ?
N196 C200 C199 105.0(3) . . ?
N196 C200 H200 127.5 . . ?
C199 C200 H200 127.5 . . ?
N202 C201 C206 122.2(4) . . ?
N202 C201 C199 114.3(3) . . ?
C206 C201 C199 123.4(3) . . ?
N202 C203 C204 123.0(3) . . ?
N202 C203 N207 112.4(3) . . ?
C204 C203 N207 124.5(3) . . ?
C203 C204 C205 116.8(4) . . ?
C203 C204 H204 121.6 . . ?
C205 C204 H204 121.6 . . ?
C206 C205 C204 121.2(4) . . ?
C206 C205 H205 119.4 . . ?
C204 C205 H205 119.4 . . ?
C205 C206 C201 117.7(4) . . ?
C205 C206 H206 121.1 . . ?
C201 C206 H206 121.1 . . ?
O208 C208 N207 125.5(3) . . ?
O208 C208 C209 122.3(3) . . ?
N207 C208 C209 112.2(3) . . ?
N211 C209 C210 111.3(3) . . ?
N211 C209 C208 111.0(3) . . ?
C210 C209 C208 109.1(3) . . ?
N211 C209 H209 108.5 . . ?
C210 C209 H209 108.5 . . ?
C208 C209 H209 108.5 . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
N213 C214 C215 108.5(4) . . ?
N213 C214 C216 122.0(4) . . ?
C215 C214 C216 129.3(3) . . ?
N211 C215 C214 104.8(3) . . ?
N211 C215 H215 127.6 . . ?
C214 C215 H215 127.6 . . ?
N217 C216 C221 122.8(4) . . ?
N217 C216 C214 114.3(4) . . ?
C221 C216 C214 122.9(4) . . ?
N217 C218 N222 112.6(4) . . ?
N217 C218 C219 122.4(4) . . ?
N222 C218 C219 125.0(4) . . ?
C220 C219 C218 117.8(5) . . ?
C220 C219 H219 121.1 . . ?
C218 C219 H219 121.1 . . ?
C219 C220 C221 120.9(5) . . ?
C219 C220 H220 119.6 . . ?
C221 C220 H220 119.6 . . ?
C220 C221 C216 117.7(5) . . ?
C220 C221 H221 121.2 . . ?
C216 C221 H221 121.2 . . ?
O223 C223 N222 123.7(5) . . ?
O223 C223 C224 122.5(5) . . ?
N222 C223 C224 113.8(5) . . ?
N226 C224 C225 111.8(5) . . ?
N226 C224 C223 103.9(5) . . ?
C225 C224 C223 112.8(6) . . ?
N226 C224 H224 109.4 . . ?
C225 C224 H224 109.4 . . ?
C223 C224 H224 109.4 . . ?
C224 C225 H22A 109.5 . . ?
C224 C225 H22B 109.5 . . ?
H22A C225 H22B 109.5 . . ?
C224 C225 H22C 109.5 . . ?
H22A C225 H22C 109.5 . . ?
H22B C225 H22C 109.5 . . ?
C230 C229 N228 107.3(7) . . ?
C230 C229 C231 128.0(6) . . ?
N228 C229 C231 124.6(6) . . ?
N226 C230 C229 106.6(5) . . ?
N226 C230 H230 126.7 . . ?
C229 C230 H230 126.7 . . ?
N232 C231 C236 123.5(7) . . ?
N232 C231 C229 115.8(5) . . ?
C236 C231 C229 120.7(6) . . ?
N232 C233 C234 124.5(6) . . ?
N232 C233 N237 113.2(4) . . ?
C234 C233 N237 122.2(7) . . ?
C233 C234 C235 112.7(7) . . ?
C233 C234 H234 123.6 . . ?
C235 C234 H234 123.6 . . ?
C236 C235 C234 124.6(5) . . ?
C236 C235 H235 117.7 . . ?
C234 C235 H235 117.7 . . ?
C235 C236 C231 115.6(6) . . ?
C235 C236 H236 122.2 . . ?
C231 C236 H236 122.2 . . ?
O238 C238 N237 125.6(6) . . ?
O238 C238 C239 119.0(6) . . ?
N237 C238 C239 115.3(4) . . ?
N181 C239 C240 111.7(5) . . ?
N181 C239 C238 109.8(4) . . ?
C240 C239 C238 108.1(4) . . ?
N181 C239 H239 109.1 . . ?
C240 C239 H239 109.1 . . ?
C238 C239 H239 109.1 . . ?
C239 C240 H24A 109.5 . . ?
C239 C240 H24B 109.5 . . ?
H24A C240 H24B 109.5 . . ?
C239 C240 H24C 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
N242 N241 C245 109.7(5) . . ?
N242 N241 C299 118.2(5) . . ?
C245 N241 C299 132.1(5) . . ?
N243 N242 N241 106.7(5) . . ?
N242 N243 C244 110.2(5) . . ?
C248 N247 C246 118.7(4) . . ?
C253 N252 C248 125.9(4) . . ?
C253 N252 H252 124(3) . . ?
C248 N252 H252 107(3) . . ?
C260 N256 N257 110.4(3) . . ?
C260 N256 C254 127.8(3) . . ?
N257 N256 C254 121.7(3) . . ?
N258 N257 N256 107.4(3) . . ?
N257 N258 C259 109.2(3) . . ?
C263 N262 C261 118.1(3) . . ?
C268 N267 C263 126.9(3) . . ?
C268 N267 H267 117(3) . . ?
C263 N267 H267 116(3) . . ?
C275 N271 N272 111.3(3) . . ?
C275 N271 C269 128.9(3) . . ?
N272 N271 C269 119.8(3) . . ?
N273 N272 N271 106.9(3) . . ?
N272 N273 C274 108.8(3) . . ?
C278 N277 C276 118.5(4) . . ?
C283 N282 C278 126.7(5) . . ?
C283 N282 H282 116(4) . . ?
C278 N282 H282 116(4) . . ?
C290 N286 N287 109.3(7) . . ?
C290 N286 C284 131.3(5) . . ?
N287 N286 C284 119.4(7) . . ?
N288 N287 N286 106.0(7) . . ?
N287 N288 C289 109.4(7) . . ?
C293 N292 C291 121.1(7) . . ?
C298 N297 C293 129.1(6) . . ?
C298 N297 H297 121(5) . . ?
C293 N297 H297 110(5) . . ?
C245 C244 N243 107.2(6) . . ?
C245 C244 C246 131.5(5) . . ?
N243 C244 C246 121.2(5) . . ?
C244 C245 N241 106.2(5) . . ?
C244 C245 H245 126.9 . . ?
N241 C245 H245 126.9 . . ?
N247 C246 C251 121.6(6) . . ?
N247 C246 C244 117.7(5) . . ?
C251 C246 C244 120.6(6) . . ?
N247 C248 N252 115.5(4) . . ?
N247 C248 C249 123.5(5) . . ?
N252 C248 C249 120.9(5) . . ?
C250 C249 C248 115.9(6) . . ?
C250 C249 H249 122.0 . . ?
C248 C249 H249 122.1 . . ?
C251 C250 C249 120.5(6) . . ?
C251 C250 H250 119.8 . . ?
C249 C250 H250 119.8 . . ?
C250 C251 C246 119.8(7) . . ?
C250 C251 H251 120.1 . . ?
C246 C251 H251 120.1 . . ?
O253 C253 N252 124.4(6) . . ?
O253 C253 C254 120.2(5) . . ?
N252 C253 C254 115.4(4) . . ?
N256 C254 C255 110.9(4) . . ?
N256 C254 C253 106.7(4) . . ?
C255 C254 C253 113.6(4) . . ?
N256 C254 H254 108.5 . . ?
C255 C254 H254 108.5 . . ?
C253 C254 H254 108.5 . . ?
C254 C255 H25A 109.5 . . ?
C254 C255 H25B 109.5 . . ?
H25A C255 H25B 109.5 . . ?
C254 C255 H25C 109.5 . . ?
H25A C255 H25C 109.5 . . ?
H25B C255 H25C 109.5 . . ?
C260 C259 N258 107.7(4) . . ?
C260 C259 C261 128.1(4) . . ?
N258 C259 C261 124.2(4) . . ?
N256 C260 C259 105.4(3) . . ?
N256 C260 H260 127.3 . . ?
C259 C260 H260 127.3 . . ?
N262 C261 C266 122.6(4) . . ?
N262 C261 C259 114.2(3) . . ?
C266 C261 C259 123.2(4) . . ?
N262 C263 C264 123.5(4) . . ?
N262 C263 N267 111.5(3) . . ?
C264 C263 N267 125.0(3) . . ?
C265 C264 C263 117.5(4) . . ?
C265 C264 H264 121.3 . . ?
C263 C264 H264 121.3 . . ?
C264 C265 C266 121.0(4) . . ?
C264 C265 H265 119.5 . . ?
C266 C265 H265 119.5 . . ?
C265 C266 C261 117.3(4) . . ?
C265 C266 H266 121.3 . . ?
C261 C266 H266 121.3 . . ?
O268 C268 N267 125.4(4) . . ?
O268 C268 C269 120.8(3) . . ?
N267 C268 C269 113.8(3) . . ?
N271 C269 C270 111.3(3) . . ?
N271 C269 C268 108.6(3) . . ?
C270 C269 C268 109.6(3) . . ?
N271 C269 H269 109.1 . . ?
C270 C269 H269 109.1 . . ?
C268 C269 H269 109.1 . . ?
C269 C270 H27A 109.5 . . ?
C269 C270 H27B 109.5 . . ?
H27A C270 H27B 109.5 . . ?
C269 C270 H27C 109.5 . . ?
H27A C270 H27C 109.5 . . ?
H27B C270 H27C 109.5 . . ?
N273 C274 C275 107.6(4) . . ?
N273 C274 C276 121.6(4) . . ?
C275 C274 C276 130.8(4) . . ?
N271 C275 C274 105.5(3) . . ?
N271 C275 H275 127.3 . . ?
C274 C275 H275 127.3 . . ?
N277 C276 C281 122.4(4) . . ?
N277 C276 C274 115.4(4) . . ?
C281 C276 C274 122.2(4) . . ?
N277 C278 N282 114.2(4) . . ?
N277 C278 C279 123.0(5) . . ?
N282 C278 C279 122.8(5) . . ?
C280 C279 C278 117.4(5) . . ?
C280 C279 H279 121.3 . . ?
C278 C279 H279 121.3 . . ?
C281 C280 C279 120.6(5) . . ?
C281 C280 H280 119.7 . . ?
C279 C280 H280 119.7 . . ?
C280 C281 C276 118.0(5) . . ?
C280 C281 H281 121.0 . . ?
C276 C281 H281 121.0 . . ?
O283 C283 N282 124.6(6) . . ?
O283 C283 C284 121.2(5) . . ?
N282 C283 C284 114.1(5) . . ?
N286 C284 C285 114.4(6) . . ?
N286 C284 C283 106.6(6) . . ?
C285 C284 C283 111.3(6) . . ?
N286 C284 H284 108.1 . . ?
C285 C284 H284 108.1 . . ?
C283 C284 H284 108.1 . . ?
C284 C285 H28A 109.5 . . ?
C284 C285 H28B 109.5 . . ?
H28A C285 H28B 109.5 . . ?
C284 C285 H28C 109.5 . . ?
H28A C285 H28C 109.5 . . ?
H28B C285 H28C 109.5 . . ?
N288 C289 C290 108.7(8) . . ?
N288 C289 C291 123.3(7) . . ?
C290 C289 C291 128.0(7) . . ?
N286 C290 C289 106.5(6) . . ?
N286 C290 H290 126.7 . . ?
C289 C290 H290 126.7 . . ?
N292 C291 C289 115.8(6) . . ?
N292 C291 C296 122.3(9) . . ?
C289 C291 C296 121.5(8) . . ?
N292 C293 C294 122.8(9) . . ?
N292 C293 N297 114.7(6) . . ?
C294 C293 N297 122.5(9) . . ?
C293 C294 C295 113.2(10) . . ?
C293 C294 H294 123.4 . . ?
C295 C294 H294 123.4 . . ?
C296 C295 C294 125.6(10) . . ?
C296 C295 H295 117.2 . . ?
C294 C295 H295 117.2 . . ?
C295 C296 C291 114.9(9) . . ?
C295 C296 H296 122.6 . . ?
C291 C296 H296 122.6 . . ?
O298 C298 N297 121.6(9) . . ?
O298 C298 C299 120.9(9) . . ?
N297 C298 C299 117.5(6) . . ?
N241 C299 C300 111.2(7) . . ?
N241 C299 C298 108.0(6) . . ?
C300 C299 C298 111.6(6) . . ?
N241 C299 H299 108.7 . . ?
C300 C299 H299 108.7 . . ?
C298 C299 H299 108.7 . . ?
C299 C300 H30D 109.5 . . ?
C299 C300 H30E 109.5 . . ?
H30D C300 H30E 109.5 . . ?
C299 C300 H30F 109.5 . . ?
H30D C300 H30F 109.5 . . ?
H30E C300 H30F 109.5 . . ?
C305 N301 N302 111.1(3) . . ?
C305 N301 C359 128.7(3) . . ?
N302 N301 C359 120.1(3) . . ?
N303 N302 N301 106.8(3) . . ?
N302 N303 C304 108.8(3) . . ?
C308 N307 C306 118.2(4) . . ?
C313 N312 C308 127.1(4) . . ?
C313 N312 H312 112(3) . . ?
C308 N312 H312 120(3) . . ?
C320 N316 N317 110.7(5) . . ?
C320 N316 C314 129.5(4) . . ?
N317 N316 C314 119.7(5) . . ?
N318 N317 N316 106.5(5) . . ?
N317 N318 C319 109.3(4) . . ?
C321 N322 C323 119.5(4) . . ?
C328 N327 C323 126.9(4) . . ?
C328 N327 H327 114(4) . . ?
C323 N327 H327 119(4) . . ?
C335 N331 N332 109.2(6) . . ?
C335 N331 C329 128.4(5) . . ?
N332 N331 C329 122.2(5) . . ?
N333 N332 N331 107.9(5) . . ?
N332 N333 C334 109.1(5) . . ?
C338 N337 C336 118.3(4) . . ?
C343 N342 C338 127.5(4) . . ?
C343 N342 H342 122(3) . . ?
C338 N342 H342 110(3) . . ?
N347 N346 C350 111.0(3) . . ?
N347 N346 C344 121.3(4) . . ?
C350 N346 C344 127.7(4) . . ?
N348 N347 N346 107.2(3) . . ?
N347 N348 C349 108.9(3) . . ?
C353 N352 C351 117.8(3) . . ?
C358 N357 C353 127.5(3) . . ?
C358 N357 H357 112(3) . . ?
C353 N357 H357 119(3) . . ?
C305 C304 N303 108.3(4) . . ?
C305 C304 C306 127.9(4) . . ?
N303 C304 C306 123.8(4) . . ?
N301 C305 C304 104.9(3) . . ?
N301 C305 H305 127.5 . . ?
C304 C305 H305 127.5 . . ?
N307 C306 C311 124.2(4) . . ?
N307 C306 C304 114.6(4) . . ?
C311 C306 C304 121.2(4) . . ?
N307 C308 N312 112.2(4) . . ?
N307 C308 C309 122.7(5) . . ?
N312 C308 C309 125.1(4) . . ?
C310 C309 C308 117.4(5) . . ?
C310 C309 H309 121.3 . . ?
C308 C309 H309 121.3 . . ?
C309 C310 C311 121.3(5) . . ?
C309 C310 H310 119.4 . . ?
C311 C310 H310 119.4 . . ?
C306 C311 C310 116.2(5) . . ?
C306 C311 H311 121.9 . . ?
C310 C311 H311 121.9 . . ?
O313 C313 N312 125.3(5) . . ?
O313 C313 C314 121.4(5) . . ?
N312 C313 C314 113.2(4) . . ?
N316 C314 C315 110.1(4) . . ?
N316 C314 C313 110.5(5) . . ?
C315 C314 C313 109.2(5) . . ?
N316 C314 H314 109.0 . . ?
C315 C314 H314 109.0 . . ?
C313 C314 H314 109.0 . . ?
C314 C315 H31A 109.5 . . ?
C314 C315 H31B 109.5 . . ?
H31A C315 H31B 109.5 . . ?
C314 C315 H31C 109.5 . . ?
H31A C315 H31C 109.5 . . ?
H31B C315 H31C 109.5 . . ?
C320 C319 N318 107.2(6) . . ?
C320 C319 C321 131.5(5) . . ?
N318 C319 C321 121.1(4) . . ?
N316 C320 C319 106.3(5) . . ?
N316 C320 H320 126.9 . . ?
C319 C320 H320 126.9 . . ?
N322 C321 C326 120.5(6) . . ?
N322 C321 C319 116.1(4) . . ?
C326 C321 C319 123.3(6) . . ?
N322 C323 C324 122.6(6) . . ?
N322 C323 N327 112.3(4) . . ?
C324 C323 N327 125.1(6) . . ?
C323 C324 C325 116.5(7) . . ?
C323 C324 H324 121.8 . . ?
C325 C324 H324 121.8 . . ?
C326 C325 C324 121.4(6) . . ?
C326 C325 H325 119.3 . . ?
C324 C325 H325 119.3 . . ?
C325 C326 C321 119.4(6) . . ?
C325 C326 H326 120.3 . . ?
C321 C326 H326 120.3 . . ?
O328 C328 N327 123.9(7) . . ?
O328 C328 C329 121.0(7) . . ?
N327 C328 C329 115.1(4) . . ?
N331 C329 C328 108.0(5) . . ?
N331 C329 C330 110.8(6) . . ?
C328 C329 C330 113.2(5) . . ?
N331 C329 H329 108.2 . . ?
C328 C329 H329 108.2 . . ?
C330 C329 H329 108.2 . . ?
C329 C330 H33A 109.5 . . ?
C329 C330 H33B 109.5 . . ?
H33A C330 H33B 109.5 . . ?
C329 C330 H33C 109.5 . . ?
H33A C330 H33C 109.5 . . ?
H33B C330 H33C 109.5 . . ?
C335 C334 N333 107.3(6) . . ?
C335 C334 C336 129.0(4) . . ?
N333 C334 C336 123.7(6) . . ?
N331 C335 C334 106.6(5) . . ?
N331 C335 H335 126.7 . . ?
C334 C335 H335 126.7 . . ?
N337 C336 C341 121.4(6) . . ?
N337 C336 C334 113.8(5) . . ?
C341 C336 C334 124.8(5) . . ?
N337 C338 C339 123.2(5) . . ?
N337 C338 N342 111.5(4) . . ?
C339 C338 N342 125.3(5) . . ?
C340 C339 C338 117.2(6) . . ?
C340 C339 H339 121.4 . . ?
C338 C339 H339 121.4 . . ?
C341 C340 C339 121.0(6) . . ?
C341 C340 H340 119.5 . . ?
C339 C340 H340 119.5 . . ?
C340 C341 C336 118.7(6) . . ?
C340 C341 H341 120.6 . . ?
C336 C341 H341 120.6 . . ?
O343 C343 N342 125.4(4) . . ?
O343 C343 C344 122.6(4) . . ?
N342 C343 C344 111.9(4) . . ?
N346 C344 C345 111.3(4) . . ?
N346 C344 C343 109.9(4) . . ?
C345 C344 C343 108.9(4) . . ?
N346 C344 H344 108.9 . . ?
C345 C344 H344 108.9 . . ?
C343 C344 H344 108.9 . . ?
C344 C345 H34A 109.5 . . ?
C344 C345 H34B 109.5 . . ?
H34A C345 H34B 109.5 . . ?
C344 C345 H34C 109.5 . . ?
H34A C345 H34C 109.5 . . ?
H34B C345 H34C 109.5 . . ?
C350 C349 N348 108.4(4) . . ?
C350 C349 C351 129.1(4) . . ?
N348 C349 C351 122.5(4) . . ?
N346 C350 C349 104.5(3) . . ?
N346 C350 H350 127.7 . . ?
C349 C350 H350 127.7 . . ?
N352 C351 C356 122.5(4) . . ?
N352 C351 C349 114.4(3) . . ?
C356 C351 C349 123.2(4) . . ?
N352 C353 C354 123.7(4) . . ?
N352 C353 N357 112.1(3) . . ?
C354 C353 N357 124.2(3) . . ?
C355 C354 C353 117.4(4) . . ?
C355 C354 H354 121.3 . . ?
C353 C354 H354 121.3 . . ?
C354 C355 C356 120.6(4) . . ?
C354 C355 H355 119.7 . . ?
C356 C355 H355 119.7 . . ?
C355 C356 C351 117.9(4) . . ?
C355 C356 H356 121.1 . . ?
C351 C356 H356 121.1 . . ?
O358 C358 N357 125.2(4) . . ?
O358 C358 C359 121.4(3) . . ?
N357 C358 C359 113.3(3) . . ?
N301 C359 C360 111.1(3) . . ?
N301 C359 C358 107.5(3) . . ?
C360 C359 C358 113.2(3) . . ?
N301 C359 H359 108.3 . . ?
C360 C359 H359 108.3 . . ?
C358 C359 H359 108.3 . . ?
C359 C360 H36A 109.5 . . ?
C359 C360 H36B 109.5 . . ?
H36A C360 H36B 109.5 . . ?
C359 C360 H36C 109.5 . . ?
H36A C360 H36C 109.5 . . ?
H36B C360 H36C 109.5 . . ?
C365 N361 N362 110.2(4) . . ?
C365 N361 C419 129.2(3) . . ?
N362 N361 C419 120.6(4) . . ?
N363 N362 N361 107.3(3) . . ?
N362 N363 C364 108.9(4) . . ?
C368 N367 C366 117.6(4) . . ?
C373 N372 C368 125.8(4) . . ?
C373 N372 H372 108(4) . . ?
C368 N372 H372 123(4) . . ?
C380 N376 N377 110.7(4) . . ?
C380 N376 C374 128.0(4) . . ?
N377 N376 C374 120.9(4) . . ?
N378 N377 N376 106.5(4) . . ?
N377 N378 C379 109.1(4) . . ?
C381 N382 C383 119.6(4) . . ?
C388 N387 C383 127.4(4) . . ?
C388 N387 H387 115(3) . . ?
C383 N387 H387 117(3) . . ?
C395 N391 N392 110.9(4) . . ?
C395 N391 C389 128.5(4) . . ?
N392 N391 C389 120.5(4) . . ?
N393 N392 N391 107.2(4) . . ?
N392 N393 C394 109.2(4) . . ?
C398 N397 C396 117.5(4) . . ?
C403 N402 C398 127.1(4) . . ?
C403 N402 H402 115(3) . . ?
C398 N402 H402 118(3) . . ?
C410 N406 N407 111.3(3) . . ?
C410 N406 C404 127.8(3) . . ?
N407 N406 C404 120.7(3) . . ?
N408 N407 N406 106.8(3) . . ?
N407 N408 C409 109.2(3) . . ?
C418 N417 C413 127.8(3) . . ?
C418 N417 H417 115(3) . . ?
C413 N417 H417 117(3) . . ?
C413 N412 C411 118.5(3) . . ?
C365 C364 N363 108.5(4) . . ?
C365 C364 C366 131.1(4) . . ?
N363 C364 C366 120.4(4) . . ?
N361 C365 C364 105.1(3) . . ?
N361 C365 H365 127.4 . . ?
C364 C365 H365 127.4 . . ?
N367 C366 C371 123.0(5) . . ?
N367 C366 C364 115.6(4) . . ?
C371 C366 C364 121.3(4) . . ?
N367 C368 N372 113.3(4) . . ?
N367 C368 C369 123.0(5) . . ?
N372 C368 C369 123.7(5) . . ?
C370 C369 C368 117.6(6) . . ?
C370 C369 H369 121.2 . . ?
C368 C369 H369 121.2 . . ?
C369 C370 C371 121.1(5) . . ?
C369 C370 H370 119.5 . . ?
C371 C370 H370 119.5 . . ?
C370 C371 C366 117.7(5) . . ?
C370 C371 H371 121.1 . . ?
C366 C371 H371 121.1 . . ?
O373 C373 N372 124.3(5) . . ?
O373 C373 C374 121.3(5) . . ?
N372 C373 C374 114.4(4) . . ?
N376 C374 C375 112.8(4) . . ?
N376 C374 C373 105.0(4) . . ?
C375 C374 C373 112.8(5) . . ?
N376 C374 H374 108.7 . . ?
C375 C374 H374 108.7 . . ?
C373 C374 H374 108.7 . . ?
C374 C375 H37A 109.5 . . ?
C374 C375 H37B 109.5 . . ?
H37A C375 H37B 109.5 . . ?
C374 C375 H37C 109.5 . . ?
H37A C375 H37C 109.5 . . ?
H37B C375 H37C 109.5 . . ?
N378 C379 C380 108.6(5) . . ?
N378 C379 C381 124.3(4) . . ?
C380 C379 C381 127.1(4) . . ?
N376 C380 C379 105.1(4) . . ?
N376 C380 H380 127.4 . . ?
C379 C380 H380 127.4 . . ?
N382 C381 C386 121.4(5) . . ?
N382 C381 C379 114.6(4) . . ?
C386 C381 C379 124.0(5) . . ?
N382 C383 N387 112.9(4) . . ?
N382 C383 C384 123.1(5) . . ?
N387 C383 C384 123.8(5) . . ?
C385 C384 C383 117.2(5) . . ?
C385 C384 H384 121.4 . . ?
C383 C384 H384 121.4 . . ?
C384 C385 C386 121.0(5) . . ?
C384 C385 H385 119.5 . . ?
C386 C385 H385 119.5 . . ?
C385 C386 C381 117.6(5) . . ?
C385 C386 H386 121.2 . . ?
C381 C386 H386 121.2 . . ?
O388 C388 N387 124.9(5) . . ?
O388 C388 C389 121.6(5) . . ?
N387 C388 C389 113.3(4) . . ?
N391 C389 C388 110.1(4) . . ?
N391 C389 C390 110.7(5) . . ?
C388 C389 C390 108.8(4) . . ?
N391 C389 H389 109.1 . . ?
C388 C389 H389 109.1 . . ?
C390 C389 H389 109.1 . . ?
C389 C390 H39A 109.5 . . ?
C389 C390 H39B 109.5 . . ?
H39A C390 H39B 109.5 . . ?
C389 C390 H39C 109.5 . . ?
H39A C390 H39C 109.5 . . ?
H39B C390 H39C 109.5 . . ?
N393 C394 C395 108.2(5) . . ?
N393 C394 C396 121.3(4) . . ?
C395 C394 C396 130.4(4) . . ?
N391 C395 C394 104.5(4) . . ?
N391 C395 H395 127.8 . . ?
C394 C395 H395 127.8 . . ?
N397 C396 C401 123.0(5) . . ?
N397 C396 C394 115.5(4) . . ?
C401 C396 C394 121.5(5) . . ?
N397 C398 N402 113.7(4) . . ?
N397 C398 C399 123.9(4) . . ?
N402 C398 C399 122.4(4) . . ?
C400 C399 C398 117.3(5) . . ?
C400 C399 H399 121.4 . . ?
C398 C399 H399 121.3 . . ?
C399 C400 C401 119.8(5) . . ?
C399 C400 H400 120.1 . . ?
C401 C400 H400 120.1 . . ?
C400 C401 C396 118.5(5) . . ?
C400 C401 H401 120.8 . . ?
C396 C401 H401 120.8 . . ?
O403 C403 N402 125.0(4) . . ?
O403 C403 C404 120.4(4) . . ?
N402 C403 C404 114.5(4) . . ?
N406 C404 C405 111.7(3) . . ?
N406 C404 C403 105.1(3) . . ?
C405 C404 C403 112.7(4) . . ?
N406 C404 H404 109.1 . . ?
C405 C404 H404 109.1 . . ?
C403 C404 H404 109.1 . . ?
C404 C405 H40A 109.5 . . ?
C404 C405 H40B 109.5 . . ?
H40A C405 H40B 109.5 . . ?
C404 C405 H40C 109.5 . . ?
H40A C405 H40C 109.5 . . ?
H40B C405 H40C 109.5 . . ?
N408 C409 C410 108.5(3) . . ?
N408 C409 C411 124.1(3) . . ?
C410 C409 C411 127.4(3) . . ?
N406 C410 C409 104.2(3) . . ?
N406 C410 H410 127.9 . . ?
C409 C410 H410 127.9 . . ?
N412 C411 C416 122.7(3) . . ?
N412 C411 C409 114.0(3) . . ?
C416 C411 C409 123.2(3) . . ?
N412 C413 C414 123.0(3) . . ?
N412 C413 N417 112.0(3) . . ?
C414 C413 N417 125.0(3) . . ?
C415 C414 C413 117.5(4) . . ?
C415 C414 H414 121.2 . . ?
C413 C414 H414 121.2 . . ?
C414 C415 C416 120.4(3) . . ?
C414 C415 H415 119.8 . . ?
C416 C415 H415 119.8 . . ?
C415 C416 C411 117.8(3) . . ?
C415 C416 H416 121.1 . . ?
C411 C416 H416 121.1 . . ?
O418 C418 N417 124.8(4) . . ?
O418 C418 C419 121.1(4) . . ?
N417 C418 C419 113.9(3) . . ?
N361 C419 C420 110.7(4) . . ?
N361 C419 C418 109.6(4) . . ?
C420 C419 C418 110.2(4) . . ?
N361 C419 H419 108.8 . . ?
C420 C419 H419 108.8 . . ?
C418 C419 H419 108.8 . . ?
C419 C420 H42A 109.5 . . ?
C419 C420 H42B 109.5 . . ?
H42A C420 H42B 109.5 . . ?
C419 C420 H42C 109.5 . . ?
H42A C420 H42C 109.5 . . ?
H42B C420 H42C 109.5 . . ?
C425 N421 N422 110.7(4) . . ?
C425 N421 C479 129.1(3) . . ?
N422 N421 C479 120.2(3) . . ?
N423 N422 N421 107.2(3) . . ?
N422 N423 C424 108.8(4) . . ?
C428 N427 C426 118.5(4) . . ?
C433 N432 C428 126.8(4) . . ?
C433 N432 H432 115(4) . . ?
C428 N432 H432 117(4) . . ?
C440 N436 N437 111.4(4) . . ?
C440 N436 C434 128.8(4) . . ?
N437 N436 C434 119.8(4) . . ?
N438 N437 N436 106.7(4) . . ?
N437 N438 C439 108.8(4) . . ?
C443 N442 C441 118.6(3) . . ?
C448 N447 C443 126.4(3) . . ?
C448 N447 H447 119(3) . . ?
C443 N447 H447 114(3) . . ?
C455 N451 N452 111.0(3) . . ?
C455 N451 C449 128.6(3) . . ?
N452 N451 C449 120.2(3) . . ?
N453 N452 N451 107.0(3) . . ?
N452 N453 C454 108.9(3) . . ?
C458 N457 C456 119.0(3) . . ?
C463 N462 C458 128.8(4) . . ?
C463 N462 H462 111(3) . . ?
C458 N462 H462 120(3) . . ?
C470 N466 N467 111.0(3) . . ?
C470 N466 C464 128.0(3) . . ?
N467 N466 C464 120.7(4) . . ?
N468 N467 N466 107.0(4) . . ?
N467 N468 C469 109.4(3) . . ?
C473 N472 C471 117.9(3) . . ?
C478 N477 C473 127.5(3) . . ?
C478 N477 H477 119(3) . . ?
C473 N477 H477 114(3) . . ?
N423 C424 C425 108.5(4) . . ?
N423 C424 C426 124.0(4) . . ?
C425 C424 C426 127.5(4) . . ?
N421 C425 C424 104.9(3) . . ?
N421 C425 H425 127.5 . . ?
C424 C425 H425 127.5 . . ?
N427 C426 C431 122.3(5) . . ?
N427 C426 C424 114.1(4) . . ?
C431 C426 C424 123.7(4) . . ?
N427 C428 C429 122.7(4) . . ?
N427 C428 N432 111.0(4) . . ?
C429 C428 N432 126.3(4) . . ?
C430 C429 C428 117.2(5) . . ?
C430 C429 H429 121.4 . . ?
C428 C429 H429 121.4 . . ?
C431 C430 C429 121.4(5) . . ?
C431 C430 H430 119.3 . . ?
C429 C430 H430 119.3 . . ?
C430 C431 C426 117.9(5) . . ?
C430 C431 H431 121.1 . . ?
C426 C431 H431 121.1 . . ?
O433 C433 N432 125.6(5) . . ?
O433 C433 C434 121.3(5) . . ?
N432 C433 C434 113.0(4) . . ?
N436 C434 C435 111.9(4) . . ?
N436 C434 C433 109.6(4) . . ?
C435 C434 C433 108.9(5) . . ?
N436 C434 H434 108.8 . . ?
C435 C434 H434 108.8 . . ?
C433 C434 H434 108.8 . . ?
C434 C435 H43A 109.5 . . ?
C434 C435 H43B 109.5 . . ?
H43A C435 H43B 109.5 . . ?
C434 C435 H43C 109.5 . . ?
H43A C435 H43C 109.5 . . ?
H43B C435 H43C 109.5 . . ?
N438 C439 C440 108.9(4) . . ?
N438 C439 C441 121.8(4) . . ?
C440 C439 C441 129.3(4) . . ?
N436 C440 C439 104.2(4) . . ?
N436 C440 H440 127.9 . . ?
C439 C440 H440 127.9 . . ?
N442 C441 C446 122.4(4) . . ?
N442 C441 C439 116.4(4) . . ?
C446 C441 C439 121.2(4) . . ?
N442 C443 C444 123.3(4) . . ?
N442 C443 N447 113.1(3) . . ?
C444 C443 N447 123.6(4) . . ?
C445 C444 C443 116.7(4) . . ?
C445 C444 H444 121.7 . . ?
C443 C444 H444 121.7 . . ?
C446 C445 C444 121.2(4) . . ?
C446 C445 H445 119.4 . . ?
C444 C445 H445 119.4 . . ?
C445 C446 C441 117.8(5) . . ?
C445 C446 H446 121.1 . . ?
C441 C446 H446 121.1 . . ?
O448 C448 N447 125.4(4) . . ?
O448 C448 C449 120.9(3) . . ?
N447 C448 C449 113.7(3) . . ?
N451 C449 C450 111.0(3) . . ?
N451 C449 C448 107.6(3) . . ?
C450 C449 C448 112.3(3) . . ?
N451 C449 H449 108.6 . . ?
C450 C449 H449 108.6 . . ?
C448 C449 H449 108.6 . . ?
C449 C450 H45D 109.5 . . ?
C449 C450 H45E 109.5 . . ?
H45D C450 H45E 109.5 . . ?
C449 C450 H45F 109.5 . . ?
H45D C450 H45F 109.5 . . ?
H45E C450 H45F 109.5 . . ?
N453 C454 C455 108.4(3) . . ?
N453 C454 C456 123.9(4) . . ?
C455 C454 C456 127.6(4) . . ?
N451 C455 C454 104.7(3) . . ?
N451 C455 H455 127.7 . . ?
C454 C455 H455 127.7 . . ?
N457 C456 C461 122.7(4) . . ?
N457 C456 C454 113.9(3) . . ?
C461 C456 C454 123.4(4) . . ?
N457 C458 C459 122.9(4) . . ?
N457 C458 N462 112.1(3) . . ?
C459 C458 N462 124.9(4) . . ?
C460 C459 C458 116.5(5) . . ?
C460 C459 H459 121.7 . . ?
C458 C459 H459 121.7 . . ?
C461 C460 C459 121.9(5) . . ?
C461 C460 H460 119.1 . . ?
C459 C460 H460 119.1 . . ?
C460 C461 C456 117.0(5) . . ?
C460 C461 H461 121.5 . . ?
C456 C461 H461 121.5 . . ?
O463 C463 N462 124.9(4) . . ?
O463 C463 C464 122.9(4) . . ?
N462 C463 C464 112.1(4) . . ?
N466 C464 C463 112.0(4) . . ?
N466 C464 C465 110.1(4) . . ?
C463 C464 C465 109.1(4) . . ?
N466 C464 H464 108.5 . . ?
C463 C464 H464 108.5 . . ?
C465 C464 H464 108.5 . . ?
C464 C465 H46A 109.5 . . ?
C464 C465 H46B 109.5 . . ?
H46A C465 H46B 109.5 . . ?
C464 C465 H46C 109.5 . . ?
H46A C465 H46C 109.5 . . ?
H46B C465 H46C 109.5 . . ?
N468 C469 C470 108.3(4) . . ?
N468 C469 C471 122.7(4) . . ?
C470 C469 C471 129.0(4) . . ?
N466 C470 C469 104.3(4) . . ?
N466 C470 H470 127.9 . . ?
C469 C470 H470 127.9 . . ?
N472 C471 C476 122.9(4) . . ?
N472 C471 C469 114.6(3) . . ?
C476 C471 C469 122.5(4) . . ?
N472 C473 N477 112.7(3) . . ?
N472 C473 C474 123.1(4) . . ?
N477 C473 C474 124.3(4) . . ?
C475 C474 C473 117.4(4) . . ?
C475 C474 H474 121.3 . . ?
C473 C474 H474 121.3 . . ?
C476 C475 C474 120.2(4) . . ?
C476 C475 H475 119.9 . . ?
C474 C475 H475 119.9 . . ?
C475 C476 C471 118.4(4) . . ?
C475 C476 H476 120.8 . . ?
C471 C476 H476 120.8 . . ?
O478 C478 N477 125.0(4) . . ?
O478 C478 C479 120.9(4) . . ?
N477 C478 C479 114.1(3) . . ?
N421 C479 C480 111.0(4) . . ?
N421 C479 C478 107.6(3) . . ?
C480 C479 C478 112.7(3) . . ?
N421 C479 H479 108.5 . . ?
C480 C479 H479 108.5 . . ?
C478 C479 H479 108.5 . . ?
C479 C480 H48A 109.5 . . ?
C479 C480 H48B 109.5 . . ?
H48A C480 H48B 109.5 . . ?
C479 C480 H48C 109.5 . . ?
H48A C480 H48C 109.5 . . ?
H48B C480 H48C 109.5 . . ?
C490 N481 C494 106.9(2) . . ?
C490 N481 C482 110.8(3) . . ?
C494 N481 C482 110.7(3) . . ?
C490 N481 C486 110.6(3) . . ?
C494 N481 C486 110.4(3) . . ?
C482 N481 C486 107.5(2) . . ?
C483 C482 N481 115.4(3) . . ?
C483 C482 H48D 108.4 . . ?
N481 C482 H48D 108.4 . . ?
C483 C482 H48E 108.4 . . ?
N481 C482 H48E 108.4 . . ?
H48D C482 H48E 107.5 . . ?
C484 C483 C482 111.8(3) . . ?
C484 C483 H48F 109.3 . . ?
C482 C483 H48F 109.3 . . ?
C484 C483 H48G 109.3 . . ?
C482 C483 H48G 109.3 . . ?
H48F C483 H48G 107.9 . . ?
C483 C484 C485 113.1(4) . . ?
C483 C484 H48H 109.0 . . ?
C485 C484 H48H 109.0 . . ?
C483 C484 H48I 109.0 . . ?
C485 C484 H48I 109.0 . . ?
H48H C484 H48I 107.8 . . ?
C484 C485 H48J 109.5 . . ?
C484 C485 H48K 109.5 . . ?
H48J C485 H48K 109.5 . . ?
C484 C485 H48L 109.5 . . ?
H48J C485 H48L 109.5 . . ?
H48K C485 H48L 109.5 . . ?
C487 C486 N481 115.0(3) . . ?
C487 C486 H48M 108.5 . . ?
N481 C486 H48M 108.5 . . ?
C487 C486 H48N 108.5 . . ?
N481 C486 H48N 108.5 . . ?
H48M C486 H48N 107.5 . . ?
C486 C487 C488 110.9(3) . . ?
C486 C487 H48O 109.5 . . ?
C488 C487 H48O 109.5 . . ?
C486 C487 H48P 109.5 . . ?
C488 C487 H48P 109.5 . . ?
H48O C487 H48P 108.0 . . ?
C489 C488 C487 112.8(3) . . ?
C489 C488 H48Q 109.0 . . ?
C487 C488 H48Q 109.0 . . ?
C489 C488 H48R 109.0 . . ?
C487 C488 H48R 109.0 . . ?
H48Q C488 H48R 107.8 . . ?
C488 C489 H48S 109.5 . . ?
C488 C489 H48T 109.5 . . ?
H48S C489 H48T 109.5 . . ?
C488 C489 H48U 109.5 . . ?
H48S C489 H48U 109.5 . . ?
H48T C489 H48U 109.5 . . ?
N481 C490 C491 115.6(3) . . ?
N481 C490 H49A 108.4 . . ?
C491 C490 H49A 108.4 . . ?
N481 C490 H49B 108.4 . . ?
C491 C490 H49B 108.4 . . ?
H49A C490 H49B 107.4 . . ?
C490 C491 C492 111.3(3) . . ?
C490 C491 H49C 109.4 . . ?
C492 C491 H49C 109.4 . . ?
C490 C491 H49D 109.4 . . ?
C492 C491 H49D 109.4 . . ?
H49C C491 H49D 108.0 . . ?
C493 C492 C491 114.5(4) . . ?
C493 C492 H49E 108.6 . . ?
C491 C492 H49E 108.6 . . ?
C493 C492 H49F 108.6 . . ?
C491 C492 H49F 108.6 . . ?
H49E C492 H49F 107.6 . . ?
C492 C493 H49G 109.5 . . ?
C492 C493 H49H 109.5 . . ?
H49G C493 H49H 109.5 . . ?
C492 C493 H49I 109.5 . . ?
H49G C493 H49I 109.5 . . ?
H49H C493 H49I 109.5 . . ?
N481 C494 C495 115.6(3) . . ?
N481 C494 H49J 108.4 . . ?
C495 C494 H49J 108.4 . . ?
N481 C494 H49K 108.4 . . ?
C495 C494 H49K 108.4 . . ?
H49J C494 H49K 107.4 . . ?
C496 C495 C494 111.0(3) . . ?
C496 C495 H49L 109.4 . . ?
C494 C495 H49L 109.4 . . ?
C496 C495 H49M 109.4 . . ?
C494 C495 H49M 109.4 . . ?
H49L C495 H49M 108.0 . . ?
C497 C496 C495 114.6(5) . . ?
C497 C496 H49N 108.6 . . ?
C495 C496 H49N 108.6 . . ?
C497 C496 H49O 108.6 . . ?
C495 C496 H49O 108.6 . . ?
H49N C496 H49O 107.6 . . ?
C496 C497 H49P 109.5 . . ?
C496 C497 H49Q 109.5 . . ?
H49P C497 H49Q 109.5 . . ?
C496 C497 H49R 109.5 . . ?
H49P C497 H49R 109.5 . . ?
H49Q C497 H49R 109.5 . . ?
C503 N498 C511 110.7(4) . . ?
C503 N498 C507 111.0(3) . . ?
C511 N498 C507 106.8(3) . . ?
C503 N498 C499 106.6(3) . . ?
C511 N498 C499 111.7(3) . . ?
C507 N498 C499 110.0(4) . . ?
C500 C499 N498 116.0(4) . . ?
C500 C499 H49S 108.3 . . ?
N498 C499 H49S 108.3 . . ?
C500 C499 H49T 108.3 . . ?
N498 C499 H49T 108.3 . . ?
H49S C499 H49T 107.4 . . ?
C499 C500 C501 110.9(6) . . ?
C499 C500 H50A 109.5 . . ?
C501 C500 H50A 109.5 . . ?
C499 C500 H50B 109.5 . . ?
C501 C500 H50B 109.4 . . ?
H50A C500 H50B 108.0 . . ?
C502 C501 C500 109.5(10) . . ?
C502 C501 H50C 109.8 . . ?
C500 C501 H50C 109.8 . . ?
C502 C501 H50D 109.8 . . ?
C500 C501 H50D 109.8 . . ?
H50C C501 H50D 108.2 . . ?
C501 C502 H50E 109.5 . . ?
C501 C502 H50F 109.5 . . ?
H50E C502 H50F 109.5 . . ?
C501 C502 H50G 109.5 . . ?
H50E C502 H50G 109.5 . . ?
H50F C502 H50G 109.5 . . ?
N498 C503 C504 115.3(4) . . ?
N498 C503 H50H 108.4 . . ?
C504 C503 H50H 108.4 . . ?
N498 C503 H50I 108.4 . . ?
C504 C503 H50I 108.4 . . ?
H50H C503 H50I 107.5 . . ?
C503 C504 C505 112.8(5) . . ?
C503 C504 H50J 109.0 . . ?
C505 C504 H50J 109.0 . . ?
C503 C504 H50K 109.0 . . ?
C505 C504 H50K 109.0 . . ?
H50J C504 H50K 107.8 . . ?
C506 C505 C504 112.5(7) . . ?
C506 C505 H50L 109.1 . . ?
C504 C505 H50L 109.1 . . ?
C506 C505 H50M 109.1 . . ?
C504 C505 H50M 109.1 . . ?
H50L C505 H50M 107.8 . . ?
C505 C506 H50N 109.5 . . ?
C505 C506 H50O 109.5 . . ?
H50N C506 H50O 109.5 . . ?
C505 C506 H50P 109.5 . . ?
H50N C506 H50P 109.5 . . ?
H50O C506 H50P 109.5 . . ?
C508 C507 N498 115.4(3) . . ?
C508 C507 H50Q 108.4 . . ?
N498 C507 H50Q 108.4 . . ?
C508 C507 H50R 108.4 . . ?
N498 C507 H50R 108.4 . . ?
H50Q C507 H50R 107.5 . . ?
C507 C508 C509 112.0(4) . . ?
C507 C508 H50S 109.2 . . ?
C509 C508 H50S 109.2 . . ?
C507 C508 H50T 109.2 . . ?
C509 C508 H50T 109.2 . . ?
H50S C508 H50T 107.9 . . ?
C510 C509 C508 112.3(4) . . ?
C510 C509 H50U 109.1 . . ?
C508 C509 H50U 109.1 . . ?
C510 C509 H50V 109.1 . . ?
C508 C509 H50V 109.1 . . ?
H50U C509 H50V 107.9 . . ?
C509 C510 H51A 109.5 . . ?
C509 C510 H51B 109.5 . . ?
H51A C510 H51B 109.5 . . ?
C509 C510 H51C 109.5 . . ?
H51A C510 H51C 109.5 . . ?
H51B C510 H51C 109.5 . . ?
C512 C511 N498 115.5(3) . . ?
C512 C511 H51D 108.4 . . ?
N498 C511 H51D 108.4 . . ?
C512 C511 H51E 108.4 . . ?
N498 C511 H51E 108.4 . . ?
H51D C511 H51E 107.5 . . ?
C513 C512 C511 111.0(4) . . ?
C513 C512 H51F 109.4 . . ?
C511 C512 H51F 109.4 . . ?
C513 C512 H51G 109.4 . . ?
C511 C512 H51G 109.4 . . ?
H51F C512 H51G 108.0 . . ?
C514 C513 C512 113.3(5) . . ?
C514 C513 H51H 108.9 . . ?
C512 C513 H51H 108.9 . . ?
C514 C513 H51I 108.9 . . ?
C512 C513 H51I 108.9 . . ?
H51H C513 H51I 107.7 . . ?
C513 C514 H51J 109.5 . . ?
C513 C514 H51K 109.5 . . ?
H51J C514 H51K 109.5 . . ?
C513 C514 H51L 109.5 . . ?
H51J C514 H51L 109.5 . . ?
H51K C514 H51L 109.5 . . ?
C524 N515 C516 107.5(4) . . ?
C524 N515 C520 110.9(5) . . ?
C516 N515 C520 111.4(5) . . ?
C524 N515 C528 108.5(5) . . ?
C516 N515 C528 111.3(5) . . ?
C520 N515 C528 107.2(4) . . ?
C517 C516 N515 117.5(5) . . ?
C517 C516 H51M 107.9 . . ?
N515 C516 H51M 107.9 . . ?
C517 C516 H51N 107.9 . . ?
N515 C516 H51N 107.9 . . ?
H51M C516 H51N 107.2 . . ?
C516 C517 C518 111.9(5) . . ?
C516 C517 H51O 109.2 . . ?
C518 C517 H51O 109.2 . . ?
C516 C517 H51P 109.2 . . ?
C518 C517 H51P 109.2 . . ?
H51O C517 H51P 107.9 . . ?
C519 C518 C517 113.9(6) . . ?
C519 C518 H51Q 108.8 . . ?
C517 C518 H51Q 108.8 . . ?
C519 C518 H51R 108.8 . . ?
C517 C518 H51R 108.8 . . ?
H51Q C518 H51R 107.7 . . ?
C518 C519 H51S 109.5 . . ?
C518 C519 H51T 109.5 . . ?
H51S C519 H51T 109.5 . . ?
C518 C519 H51U 109.5 . . ?
H51S C519 H51U 109.5 . . ?
H51T C519 H51U 109.5 . . ?
C521 C520 N515 115.0(4) . . ?
C521 C520 H52A 108.5 . . ?
N515 C520 H52A 108.5 . . ?
C521 C520 H52B 108.5 . . ?
N515 C520 H52B 108.5 . . ?
H52A C520 H52B 107.5 . . ?
C522 C521 C520 117.2(5) . . ?
C522 C521 H52C 108.0 . . ?
C520 C521 H52C 108.0 . . ?
C522 C521 H52D 108.0 . . ?
C520 C521 H52D 108.0 . . ?
H52C C521 H52D 107.3 . . ?
C521 C522 C523 112.2(5) . . ?
C521 C522 H52E 109.2 . . ?
C523 C522 H52E 109.2 . . ?
C521 C522 H52F 109.2 . . ?
C523 C522 H52F 109.2 . . ?
H52E C522 H52F 107.9 . . ?
C522 C523 H52G 109.5 . . ?
C522 C523 H52H 109.5 . . ?
H52G C523 H52H 109.5 . . ?
C522 C523 H52I 109.5 . . ?
H52G C523 H52I 109.5 . . ?
H52H C523 H52I 109.5 . . ?
N515 C524 C525 116.9(5) . . ?
N515 C524 H52J 108.1 . . ?
C525 C524 H52J 108.1 . . ?
N515 C524 H52K 108.1 . . ?
C525 C524 H52K 108.1 . . ?
H52J C524 H52K 107.3 . . ?
C524 C525 C526 109.5(7) . . ?
C524 C525 H52L 109.8 . . ?
C526 C525 H52L 109.8 . . ?
C524 C525 H52M 109.8 . . ?
C526 C525 H52M 109.8 . . ?
H52L C525 H52M 108.2 . . ?
C525 C526 C527 117.8(9) . . ?
C525 C526 H52N 107.9 . . ?
C527 C526 H52N 107.9 . . ?
C525 C526 H52O 107.9 . . ?
C527 C526 H52O 107.9 . . ?
H52N C526 H52O 107.2 . . ?
C526 C527 H52P 109.5 . . ?
C526 C527 H52Q 109.5 . . ?
H52P C527 H52Q 109.5 . . ?
C526 C527 H52R 109.5 . . ?
H52P C527 H52R 109.5 . . ?
H52Q C527 H52R 109.5 . . ?
N515 C528 C52B 113.9(6) . . ?
N515 C528 C529 115.0(5) . . ?
N515 C528 H52S 108.5 . . ?
C529 C528 H52S 108.5 . . ?
N515 C528 H52T 108.5 . . ?
C529 C528 H52T 108.5 . . ?
H52S C528 H52T 107.5 . . ?
N515 C528 H52U 108.8 . . ?
C52B C528 H52U 108.8 . . ?
N515 C528 H52V 108.8 . . ?
C52B C528 H52V 108.8 . . ?
H52U C528 H52V 107.7 . . ?
C530 C529 C528 109.9(7) . . ?
C530 C529 H52W 109.7 . . ?
C528 C529 H52W 109.7 . . ?
C530 C529 H52X 109.7 . . ?
C528 C529 H52X 109.7 . . ?
H52W C529 H52X 108.2 . . ?
C531 C530 C529 112.3(9) . . ?
C531 C530 H53A 109.2 . . ?
C529 C530 H53A 109.2 . . ?
C531 C530 H53B 109.2 . . ?
C529 C530 H53B 109.2 . . ?
H53A C530 H53B 107.9 . . ?
C530 C531 H53C 109.5 . . ?
C530 C531 H53D 109.5 . . ?
H53C C531 H53D 109.5 . . ?
C530 C531 H53E 109.5 . . ?
H53C C531 H53E 109.5 . . ?
H53D C531 H53E 109.5 . . ?
C53B C52B C528 110.7(9) . . ?
C53B C52B H52Y 109.5 . . ?
C528 C52B H52Y 109.5 . . ?
C53B C52B H52Z 109.5 . . ?
C528 C52B H52Z 109.5 . . ?
H52Y C52B H52Z 108.1 . . ?
C53C C53B C52B 105.1(10) . . ?
C53C C53B H53F 110.7 . . ?
C52B C53B H53F 110.7 . . ?
C53C C53B H53G 110.7 . . ?
C52B C53B H53G 110.7 . . ?
H53F C53B H53G 108.8 . . ?
C53B C53C H53H 109.5 . . ?
C53B C53C H53I 109.5 . . ?
H53H C53C H53I 109.5 . . ?
C53B C53C H53J 109.5 . . ?
H53H C53C H53J 109.5 . . ?
H53I C53C H53J 109.5 . . ?
C541 N532 C533 105.8(2) . . ?
C541 N532 C545 111.5(3) . . ?
C533 N532 C545 110.9(3) . . ?
C541 N532 C537 110.3(3) . . ?
C533 N532 C537 110.8(3) . . ?
C545 N532 C537 107.5(3) . . ?
N532 C533 C534 115.4(3) . . ?
N532 C533 H53K 108.4 . . ?
C534 C533 H53K 108.4 . . ?
N532 C533 H53L 108.4 . . ?
C534 C533 H53L 108.4 . . ?
H53K C533 H53L 107.5 . . ?
C533 C534 C535 111.1(3) . . ?
C533 C534 H53M 109.4 . . ?
C535 C534 H53M 109.4 . . ?
C533 C534 H53N 109.4 . . ?
C535 C534 H53N 109.4 . . ?
H53M C534 H53N 108.0 . . ?
C536 C535 C534 113.6(5) . . ?
C536 C535 H53O 108.9 . . ?
C534 C535 H53O 108.9 . . ?
C536 C535 H53P 108.9 . . ?
C534 C535 H53P 108.9 . . ?
H53O C535 H53P 107.7 . . ?
C535 C536 H53Q 109.5 . . ?
C535 C536 H53R 109.5 . . ?
H53Q C536 H53R 109.5 . . ?
C535 C536 H53S 109.5 . . ?
H53Q C536 H53S 109.5 . . ?
H53R C536 H53S 109.5 . . ?
C538 C537 N532 115.1(3) . . ?
C538 C537 H53T 108.5 . . ?
N532 C537 H53T 108.5 . . ?
C538 C537 H53U 108.5 . . ?
N532 C537 H53U 108.5 . . ?
H53T C537 H53U 107.5 . . ?
C539 C538 C537 112.4(3) . . ?
C539 C538 H53W 109.1 . . ?
C537 C538 H53W 109.1 . . ?
C539 C538 H53X 109.1 . . ?
C537 C538 H53X 109.1 . . ?
H53W C538 H53X 107.9 . . ?
C538 C539 C540 111.8(4) . . ?
C538 C539 H53Y 109.3 . . ?
C540 C539 H53Y 109.3 . . ?
C538 C539 H53Z 109.3 . . ?
C540 C539 H53Z 109.3 . . ?
H53Y C539 H53Z 107.9 . . ?
C539 C540 H54A 109.5 . . ?
C539 C540 H54B 109.5 . . ?
H54A C540 H54B 109.5 . . ?
C539 C540 H54C 109.5 . . ?
H54A C540 H54C 109.5 . . ?
H54B C540 H54C 109.5 . . ?
N532 C541 C542 114.8(3) . . ?
N532 C541 H54D 108.6 . . ?
C542 C541 H54D 108.6 . . ?
N532 C541 H54E 108.6 . . ?
C542 C541 H54E 108.6 . . ?
H54D C541 H54E 107.5 . . ?
C543 C542 C541 109.5(4) . . ?
C543 C542 H54F 109.8 . . ?
C541 C542 H54F 109.8 . . ?
C543 C542 H54G 109.8 . . ?
C541 C542 H54G 109.8 . . ?
H54F C542 H54G 108.2 . . ?
C544 C543 C542 115.0(5) . . ?
C544 C543 H54H 108.5 . . ?
C542 C543 H54H 108.5 . . ?
C544 C543 H54I 108.5 . . ?
C542 C543 H54I 108.5 . . ?
H54H C543 H54I 107.5 . . ?
C543 C544 H54J 109.5 . . ?
C543 C544 H54K 109.5 . . ?
H54J C544 H54K 109.5 . . ?
C543 C544 H54L 109.5 . . ?
H54J C544 H54L 109.5 . . ?
H54K C544 H54L 109.5 . . ?
N532 C545 C546 114.8(3) . . ?
N532 C545 H54M 108.6 . . ?
C546 C545 H54M 108.6 . . ?
N532 C545 H54N 108.6 . . ?
C546 C545 H54N 108.6 . . ?
H54M C545 H54N 107.5 . . ?
C547 C546 C545 112.5(3) . . ?
C547 C546 H54O 109.1 . . ?
C545 C546 H54O 109.1 . . ?
C547 C546 H54P 109.1 . . ?
C545 C546 H54P 109.1 . . ?
H54O C546 H54P 107.8 . . ?
C546 C547 C548 112.5(3) . . ?
C546 C547 H54Q 109.1 . . ?
C548 C547 H54Q 109.1 . . ?
C546 C547 H54R 109.1 . . ?
C548 C547 H54R 109.1 . . ?
H54Q C547 H54R 107.8 . . ?
C547 C548 H54S 109.5 . . ?
C547 C548 H54T 109.5 . . ?
H54S C548 H54T 109.5 . . ?
C547 C548 H54U 109.5 . . ?
H54S C548 H54U 109.5 . . ?
H54T C548 H54U 109.5 . . ?
C554 N549 C562 107.0(3) . . ?
C554 N549 C558 110.3(4) . . ?
C562 N549 C558 110.9(4) . . ?
C554 N549 C550 110.8(4) . . ?
C562 N549 C550 110.3(3) . . ?
C558 N549 C550 107.5(3) . . ?
C551 C550 N549 114.2(3) . . ?
C551 C550 H55A 108.7 . . ?
N549 C550 H55A 108.7 . . ?
C551 C550 H55B 108.7 . . ?
N549 C550 H55B 108.7 . . ?
H55A C550 H55B 107.6 . . ?
C552 C551 C550 111.6(4) . . ?
C552 C551 H55C 109.3 . . ?
C550 C551 H55C 109.3 . . ?
C552 C551 H55D 109.3 . . ?
C550 C551 H55D 109.3 . . ?
H55C C551 H55D 108.0 . . ?
C551 C552 C553 111.9(4) . . ?
C551 C552 H55E 109.2 . . ?
C553 C552 H55E 109.2 . . ?
C551 C552 H55F 109.2 . . ?
C553 C552 H55F 109.2 . . ?
H55E C552 H55F 107.9 . . ?
C552 C553 H55G 109.5 . . ?
C552 C553 H55H 109.5 . . ?
H55G C553 H55H 109.5 . . ?
C552 C553 H55I 109.5 . . ?
H55G C553 H55I 109.5 . . ?
H55H C553 H55I 109.5 . . ?
C555 C554 N549 115.1(4) . . ?
C555 C554 H55J 108.5 . . ?
N549 C554 H55J 108.5 . . ?
C555 C554 H55K 108.5 . . ?
N549 C554 H55K 108.5 . . ?
H55J C554 H55K 107.5 . . ?
C554 C555 C556 109.2(5) . . ?
C554 C555 H55L 109.8 . . ?
C556 C555 H55L 109.8 . . ?
C554 C555 H55M 109.8 . . ?
C556 C555 H55M 109.8 . . ?
H55L C555 H55M 108.3 . . ?
C557 C556 C555 121.3(9) . . ?
C55B C556 C555 110.2(11) . . ?
C557 C556 H55N 107.0 . . ?
C555 C556 H55N 107.0 . . ?
C557 C556 H55O 107.0 . . ?
C555 C556 H55O 107.0 . . ?
H55N C556 H55O 106.7 . . ?
C55B C556 H55P 109.6 . . ?
C555 C556 H55P 109.6 . . ?
C55B C556 H55Q 109.6 . . ?
C555 C556 H55Q 109.6 . . ?
H55P C556 H55Q 108.1 . . ?
C556 C557 H55R 109.5 . . ?
C556 C557 H55S 109.5 . . ?
H55R C557 H55S 109.5 . . ?
C556 C557 H55T 109.5 . . ?
H55R C557 H55T 109.5 . . ?
H55S C557 H55T 109.5 . . ?
C556 C55B H55U 109.5 . . ?
C556 C55B H55V 109.5 . . ?
H55U C55B H55V 109.5 . . ?
C556 C55B H55W 109.5 . . ?
H55U C55B H55W 109.5 . . ?
H55V C55B H55W 109.5 . . ?
C559 C558 N549 114.9(4) . . ?
C559 C558 H55X 108.5 . . ?
N549 C558 H55X 108.5 . . ?
C559 C558 H55Y 108.5 . . ?
N549 C558 H55Y 108.5 . . ?
H55X C558 H55Y 107.5 . . ?
C560 C559 C558 117.8(4) . . ?
C560 C559 H55Z 107.9 . . ?
C558 C559 H55Z 107.9 . . ?
C560 C559 H559 107.9 . . ?
C558 C559 H559 107.9 . . ?
H55Z C559 H559 107.2 . . ?
C559 C560 C561 113.8(5) . . ?
C559 C560 H56A 108.8 . . ?
C561 C560 H56A 108.8 . . ?
C559 C560 H56B 108.8 . . ?
C561 C560 H56B 108.8 . . ?
H56A C560 H56B 107.7 . . ?
C560 C561 H56C 109.5 . . ?
C560 C561 H56D 109.5 . . ?
H56C C561 H56D 109.5 . . ?
C560 C561 H56E 109.5 . . ?
H56C C561 H56E 109.5 . . ?
H56D C561 H56E 109.5 . . ?
C563 C562 N549 116.3(3) . . ?
C563 C562 H56F 108.2 . . ?
N549 C562 H56F 108.2 . . ?
C563 C562 H56G 108.2 . . ?
N549 C562 H56G 108.2 . . ?
H56F C562 H56G 107.4 . . ?
C562 C563 C564 110.7(4) . . ?
C562 C563 H56H 109.5 . . ?
C564 C563 H56H 109.5 . . ?
C562 C563 H56I 109.5 . . ?
C564 C563 H56I 109.5 . . ?
H56H C563 H56I 108.1 . . ?
C56B C564 C563 102.2(10) . . ?
C565 C564 C563 114.1(6) . . ?
C565 C564 H56J 108.7 . . ?
C563 C564 H56J 108.7 . . ?
C565 C564 H56K 108.7 . . ?
C563 C564 H56K 108.7 . . ?
H56J C564 H56K 107.6 . . ?
C56B C564 H56L 111.3 . . ?
C563 C564 H56L 111.3 . . ?
C56B C564 H56M 111.3 . . ?
C563 C564 H56M 111.3 . . ?
H56L C564 H56M 109.2 . . ?
C564 C565 H56N 109.5 . . ?
C564 C565 H56O 109.5 . . ?
H56N C565 H56O 109.5 . . ?
C564 C565 H56P 109.5 . . ?
H56N C565 H56P 109.5 . . ?
H56O C565 H56P 109.5 . . ?
C564 C56B H56Q 109.5 . . ?
C564 C56B H56R 109.5 . . ?
H56Q C56B H56R 109.5 . . ?
C564 C56B H56S 109.5 . . ?
H56Q C56B H56S 109.5 . . ?
H56R C56B H56S 109.5 . . ?
C579 N566 C575 111.5(4) . . ?
C579 N566 C571 106.7(3) . . ?
C575 N566 C571 110.7(3) . . ?
C579 N566 C567 111.8(4) . . ?
C575 N566 C567 106.4(3) . . ?
C571 N566 C567 109.7(4) . . ?
N566 C567 C568 114.1(3) . . ?
N566 C567 H56T 108.7 . . ?
C568 C567 H56T 108.7 . . ?
N566 C567 H56U 108.7 . . ?
C568 C567 H56U 108.7 . . ?
H56T C567 H56U 107.6 . . ?
C569 C568 C567 109.9(4) . . ?
C569 C568 H56V 109.7 . . ?
C567 C568 H56V 109.7 . . ?
C569 C568 H56W 109.7 . . ?
C567 C568 H56W 109.7 . . ?
H56V C568 H56W 108.2 . . ?
C570 C569 C568 108.9(6) . . ?
C570 C569 H56X 109.9 . . ?
C568 C569 H56X 109.9 . . ?
C570 C569 H56Y 109.9 . . ?
C568 C569 H56Y 109.9 . . ?
H56X C569 H56Y 108.3 . . ?
C569 C570 H57A 109.5 . . ?
C569 C570 H57B 109.5 . . ?
H57A C570 H57B 109.5 . . ?
C569 C570 H57C 109.5 . . ?
H57A C570 H57C 109.5 . . ?
H57B C570 H57C 109.5 . . ?
N566 C571 C572 117.0(4) . . ?
N566 C571 H57D 108.1 . . ?
C572 C571 H57D 108.1 . . ?
N566 C571 H57E 108.1 . . ?
C572 C571 H57E 108.1 . . ?
H57D C571 H57E 107.3 . . ?
C573 C572 C571 111.1(5) . . ?
C573 C572 H57F 109.4 . . ?
C571 C572 H57F 109.4 . . ?
C573 C572 H57G 109.4 . . ?
C571 C572 H57G 109.4 . . ?
H57F C572 H57G 108.0 . . ?
C574 C573 C572 108.6(6) . . ?
C574 C573 H57H 110.0 . . ?
C572 C573 H57H 110.0 . . ?
C574 C573 H57I 110.0 . . ?
C572 C573 H57I 110.0 . . ?
H57H C573 H57I 108.4 . . ?
C573 C574 H57J 109.5 . . ?
C573 C574 H57K 109.5 . . ?
H57J C574 H57K 109.5 . . ?
C573 C574 H57L 109.5 . . ?
H57J C574 H57L 109.5 . . ?
H57K C574 H57L 109.5 . . ?
N566 C575 C576 115.1(3) . . ?
N566 C575 H57M 108.5 . . ?
C576 C575 H57M 108.5 . . ?
N566 C575 H57N 108.5 . . ?
C576 C575 H57N 108.5 . . ?
H57M C575 H57N 107.5 . . ?
C575 C576 C577 111.6(4) . . ?
C575 C576 H57O 109.3 . . ?
C577 C576 H57O 109.3 . . ?
C575 C576 H57P 109.3 . . ?
C577 C576 H57P 109.3 . . ?
H57O C576 H57P 108.0 . . ?
C578 C577 C576 112.8(4) . . ?
C578 C577 H57Q 109.0 . . ?
C576 C577 H57Q 109.0 . . ?
C578 C577 H57R 109.0 . . ?
C576 C577 H57R 109.0 . . ?
H57Q C577 H57R 107.8 . . ?
C577 C578 H57S 109.5 . . ?
C577 C578 H57T 109.5 . . ?
H57S C578 H57T 109.5 . . ?
C577 C578 H57U 109.5 . . ?
H57S C578 H57U 109.5 . . ?
H57T C578 H57U 109.5 . . ?
N566 C579 C580 115.0(4) . . ?
N566 C579 H57V 108.5 . . ?
C580 C579 H57V 108.5 . . ?
N566 C579 H57W 108.5 . . ?
C580 C579 H57W 108.5 . . ?
H57V C579 H57W 107.5 . . ?
C579 C580 C581 110.3(6) . . ?
C579 C580 H58A 109.6 . . ?
C581 C580 H58A 109.6 . . ?
C579 C580 H58B 109.6 . . ?
C581 C580 H58B 109.6 . . ?
H58A C580 H58B 108.1 . . ?
C582 C581 C580 103.4(10) . . ?
C582 C581 H58C 111.1 . . ?
C580 C581 H58C 111.1 . . ?
C582 C581 H58D 111.1 . . ?
C580 C581 H58D 111.1 . . ?
H58C C581 H58D 109.1 . . ?
C581 C582 H58E 109.5 . . ?
C581 C582 H58F 109.5 . . ?
H58E C582 H58F 109.5 . . ?
C581 C582 H58G 109.5 . . ?
H58E C582 H58G 109.5 . . ?
H58F C582 H58G 109.5 . . ?
C584 N583 C596 111.3(3) . . ?
C584 N583 C588 110.1(3) . . ?
C596 N583 C588 106.8(3) . . ?
C584 N583 C592 107.2(3) . . ?
C596 N583 C592 111.1(3) . . ?
C588 N583 C592 110.4(3) . . ?
C585 C584 N583 115.1(3) . . ?
C585 C584 H58H 108.5 . . ?
N583 C584 H58H 108.5 . . ?
C585 C584 H58I 108.5 . . ?
N583 C584 H58I 108.5 . . ?
H58H C584 H58I 107.5 . . ?
C584 C585 C586 111.2(4) . . ?
C584 C585 H58J 109.4 . . ?
C586 C585 H58J 109.4 . . ?
C584 C585 H58K 109.4 . . ?
C586 C585 H58K 109.4 . . ?
H58J C585 H58K 108.0 . . ?
C587 C586 C585 114.1(6) . . ?
C587 C586 H58L 108.7 . . ?
C585 C586 H58L 108.7 . . ?
C587 C586 H58M 108.7 . . ?
C585 C586 H58M 108.7 . . ?
H58L C586 H58M 107.6 . . ?
C586 C587 H58N 109.5 . . ?
C586 C587 H58O 109.5 . . ?
H58N C587 H58O 109.5 . . ?
C586 C587 H58P 109.5 . . ?
H58N C587 H58P 109.5 . . ?
H58O C587 H58P 109.5 . . ?
C589 C588 N583 115.3(3) . . ?
C589 C588 H58Q 108.4 . . ?
N583 C588 H58Q 108.4 . . ?
C589 C588 H58R 108.4 . . ?
N583 C588 H58R 108.4 . . ?
H58Q C588 H58R 107.5 . . ?
C590 C589 C588 111.6(3) . . ?
C590 C589 H58S 109.3 . . ?
C588 C589 H58S 109.3 . . ?
C590 C589 H58T 109.3 . . ?
C588 C589 H58T 109.3 . . ?
H58S C589 H58T 108.0 . . ?
C589 C590 C591 112.6(4) . . ?
C589 C590 H59A 109.1 . . ?
C591 C590 H59A 109.1 . . ?
C589 C590 H59B 109.1 . . ?
C591 C590 H59B 109.1 . . ?
H59A C590 H59B 107.8 . . ?
C590 C591 H59C 109.5 . . ?
C590 C591 H59D 109.5 . . ?
H59C C591 H59D 109.5 . . ?
C590 C591 H59E 109.5 . . ?
H59C C591 H59E 109.5 . . ?
H59D C591 H59E 109.5 . . ?
C593 C592 N583 114.5(4) . . ?
C593 C592 H59F 108.6 . . ?
N583 C592 H59F 108.6 . . ?
C593 C592 H59G 108.6 . . ?
N583 C592 H59G 108.6 . . ?
H59F C592 H59G 107.6 . . ?
C594 C593 C592 113.9(6) . . ?
C594 C593 H59H 108.8 . . ?
C592 C593 H59H 108.8 . . ?
C594 C593 H59I 108.8 . . ?
C592 C593 H59I 108.8 . . ?
H59H C593 H59I 107.7 . . ?
C595 C594 C593 110.2(10) . . ?
C595 C594 H59J 109.6 . . ?
C593 C594 H59J 109.6 . . ?
C595 C594 H59K 109.6 . . ?
C593 C594 H59K 109.6 . . ?
H59J C594 H59K 108.1 . . ?
C594 C595 H59L 109.5 . . ?
C594 C595 H59M 109.5 . . ?
H59L C595 H59M 109.5 . . ?
C594 C595 H59N 109.5 . . ?
H59L C595 H59N 109.5 . . ?
H59M C595 H59N 109.5 . . ?
N583 C596 C597 114.9(3) . . ?
N583 C596 H59P 108.5 . . ?
C597 C596 H59P 108.5 . . ?
N583 C596 H59Q 108.5 . . ?
C597 C596 H59Q 108.5 . . ?
H59P C596 H59Q 107.5 . . ?
C596 C597 C598 111.3(4) . . ?
C596 C597 H59R 109.4 . . ?
C598 C597 H59R 109.4 . . ?
C596 C597 H59S 109.4 . . ?
C598 C597 H59S 109.4 . . ?
H59R C597 H59S 108.0 . . ?
C599 C598 C597 112.7(4) . . ?
C599 C598 H59T 109.1 . . ?
C597 C598 H59T 109.1 . . ?
C599 C598 H59U 109.1 . . ?
C597 C598 H59U 109.1 . . ?
H59T C598 H59U 107.8 . . ?
C598 C599 H59V 109.5 . . ?
C598 C599 H59W 109.5 . . ?
H59V C599 H59W 109.5 . . ?
C598 C599 H59X 109.5 . . ?
H59V C599 H59X 109.5 . . ?
H59W C599 H59X 109.5 . . ?
C601 N600 C605 104.3(4) . . ?
C601 N600 C613 113.7(4) . . ?
C605 N600 C613 111.8(4) . . ?
C601 N600 C609 109.6(4) . . ?
C605 N600 C609 111.6(4) . . ?
C613 N600 C609 105.9(3) . . ?
C602 C601 N600 116.3(4) . . ?
C602 C601 H60D 108.2 . . ?
N600 C601 H60D 108.2 . . ?
C602 C601 H60E 108.2 . . ?
N600 C601 H60E 108.2 . . ?
H60D C601 H60E 107.4 . . ?
C601 C602 C603 110.2(5) . . ?
C601 C602 H60F 109.6 . . ?
C603 C602 H60F 109.6 . . ?
C601 C602 H60G 109.6 . . ?
C603 C602 H60G 109.6 . . ?
H60F C602 H60G 108.1 . . ?
C604 C603 C602 112.3(7) . . ?
C604 C603 H60H 109.2 . . ?
C602 C603 H60H 109.2 . . ?
C604 C603 H60I 109.2 . . ?
C602 C603 H60I 109.2 . . ?
H60H C603 H60I 107.9 . . ?
C603 C604 H60J 109.5 . . ?
C603 C604 H60K 109.5 . . ?
H60J C604 H60K 109.5 . . ?
C603 C604 H60L 109.5 . . ?
H60J C604 H60L 109.5 . . ?
H60K C604 H60L 109.5 . . ?
C606 C605 N600 115.0(4) . . ?
C606 C605 H60M 108.5 . . ?
N600 C605 H60M 108.5 . . ?
C606 C605 H60N 108.5 . . ?
N600 C605 H60N 108.5 . . ?
H60M C605 H60N 107.5 . . ?
C605 C606 C607 102.7(7) . . ?
C605 C606 H60O 111.2 . . ?
C607 C606 H60O 111.2 . . ?
C605 C606 H60P 111.2 . . ?
C607 C606 H60P 111.2 . . ?
H60O C606 H60P 109.1 . . ?
C608 C607 C606 104.1(11) . . ?
C608 C607 H60Q 110.9 . . ?
C606 C607 H60Q 110.9 . . ?
C608 C607 H60R 110.9 . . ?
C606 C607 H60R 110.9 . . ?
H60Q C607 H60R 109.0 . . ?
C607 C608 H60S 109.5 . . ?
C607 C608 H60T 109.5 . . ?
H60S C608 H60T 109.5 . . ?
C607 C608 H60U 109.5 . . ?
H60S C608 H60U 109.5 . . ?
H60T C608 H60U 109.5 . . ?
C610 C609 N600 115.7(3) . . ?
C610 C609 H60V 108.3 . . ?
N600 C609 H60V 108.3 . . ?
C610 C609 H60W 108.3 . . ?
N600 C609 H60W 108.3 . . ?
H60V C609 H60W 107.4 . . ?
C609 C610 C611 111.0(4) . . ?
C609 C610 H61A 109.4 . . ?
C611 C610 H61A 109.4 . . ?
C609 C610 H61B 109.4 . . ?
C611 C610 H61B 109.4 . . ?
H61A C610 H61B 108.0 . . ?
C612 C611 C610 113.1(4) . . ?
C612 C611 H61C 109.0 . . ?
C610 C611 H61C 109.0 . . ?
C612 C611 H61D 109.0 . . ?
C610 C611 H61D 109.0 . . ?
H61C C611 H61D 107.8 . . ?
C611 C612 H61E 109.5 . . ?
C611 C612 H61F 109.5 . . ?
H61E C612 H61F 109.5 . . ?
C611 C612 H61G 109.5 . . ?
H61E C612 H61G 109.5 . . ?
H61F C612 H61G 109.5 . . ?
N600 C613 C614 114.3(3) . . ?
N600 C613 H61H 108.7 . . ?
C614 C613 H61H 108.7 . . ?
N600 C613 H61I 108.7 . . ?
C614 C613 H61I 108.7 . . ?
H61H C613 H61I 107.6 . . ?
C615 C614 C613 110.8(4) . . ?
C615 C614 H61J 109.5 . . ?
C613 C614 H61J 109.5 . . ?
C615 C614 H61K 109.5 . . ?
C613 C614 H61K 109.5 . . ?
H61J C614 H61K 108.1 . . ?
C614 C615 C616 111.7(4) . . ?
C614 C615 H61L 109.3 . . ?
C616 C615 H61L 109.3 . . ?
C614 C615 H61M 109.3 . . ?
C616 C615 H61M 109.3 . . ?
H61L C615 H61M 107.9 . . ?
C615 C616 H61N 109.5 . . ?
C615 C616 H61O 109.5 . . ?
H61N C616 H61O 109.5 . . ?
C615 C616 H61P 109.5 . . ?
H61N C616 H61P 109.5 . . ?
H61O C616 H61P 109.5 . . ?
C626 N617 C630 108.9(3) . . ?
C626 N617 C622 110.2(4) . . ?
C630 N617 C622 111.4(4) . . ?
C626 N617 C618 110.2(4) . . ?
C630 N617 C618 107.5(4) . . ?
C622 N617 C618 108.6(3) . . ?
C619 C618 N617 116.4(4) . . ?
C619 C618 H61Q 108.2 . . ?
N617 C618 H61Q 108.2 . . ?
C619 C618 H61R 108.2 . . ?
N617 C618 H61R 108.2 . . ?
H61Q C618 H61R 107.3 . . ?
C618 C619 C620 110.6(4) . . ?
C618 C619 H61S 109.5 . . ?
C620 C619 H61S 109.5 . . ?
C618 C619 H61T 109.5 . . ?
C620 C619 H61T 109.5 . . ?
H61S C619 H61T 108.1 . . ?
C621 C620 C619 114.1(4) . . ?
C621 C620 H62A 108.7 . . ?
C619 C620 H62A 108.7 . . ?
C621 C620 H62B 108.7 . . ?
C619 C620 H62B 108.7 . . ?
H62A C620 H62B 107.6 . . ?
C620 C621 H62C 109.5 . . ?
C620 C621 H62D 109.5 . . ?
H62C C621 H62D 109.5 . . ?
C620 C621 H62E 109.5 . . ?
H62C C621 H62E 109.5 . . ?
H62D C621 H62E 109.5 . . ?
C623 C622 N617 114.2(4) . . ?
C623 C622 H62F 108.7 . . ?
N617 C622 H62F 108.7 . . ?
C623 C622 H62G 108.7 . . ?
N617 C622 H62G 108.7 . . ?
H62F C622 H62G 107.6 . . ?
C624 C623 C622 111.1(6) . . ?
C624 C623 H62H 109.4 . . ?
C622 C623 H62H 109.4 . . ?
C624 C623 H62I 109.4 . . ?
C622 C623 H62I 109.4 . . ?
H62H C623 H62I 108.0 . . ?
C625 C624 C623 109.5(7) . . ?
C625 C624 H62J 109.8 . . ?
C623 C624 H62J 109.8 . . ?
C625 C624 H62K 109.8 . . ?
C623 C624 H62K 109.8 . . ?
H62J C624 H62K 108.2 . . ?
C624 C625 H62L 109.5 . . ?
C624 C625 H62M 109.5 . . ?
H62L C625 H62M 109.5 . . ?
C624 C625 H62N 109.5 . . ?
H62L C625 H62N 109.5 . . ?
H62M C625 H62N 109.5 . . ?
C627 C626 N617 117.8(4) . . ?
C627 C626 H62O 107.8 . . ?
N617 C626 H62O 107.8 . . ?
C627 C626 H62P 107.8 . . ?
N617 C626 H62P 107.8 . . ?
H62O C626 H62P 107.2 . . ?
C626 C627 C628 112.8(5) . . ?
C626 C627 H62Q 109.0 . . ?
C628 C627 H62Q 109.0 . . ?
C626 C627 H62R 109.0 . . ?
C628 C627 H62R 109.0 . . ?
H62Q C627 H62R 107.8 . . ?
C62B C628 C627 129.9(11) . . ?
C629 C628 C627 110.9(6) . . ?
C629 C628 H62S 109.5 . . ?
C627 C628 H62S 109.5 . . ?
C629 C628 H62T 109.5 . . ?
C627 C628 H62T 109.5 . . ?
H62S C628 H62T 108.1 . . ?
C62B C628 H62U 104.8 . . ?
C627 C628 H62U 104.8 . . ?
C62B C628 H62V 104.8 . . ?
C627 C628 H62V 104.8 . . ?
H62U C628 H62V 105.8 . . ?
C628 C629 H62W 109.5 . . ?
C628 C629 H62X 109.5 . . ?
H62W C629 H62X 109.5 . . ?
C628 C629 H62Y 109.5 . . ?
H62W C629 H62Y 109.5 . . ?
H62X C629 H62Y 109.5 . . ?
C628 C62B H62Z 109.5 . . ?
C628 C62B H62$ 109.5 . . ?
H62Z C62B H62$ 109.5 . . ?
C628 C62B H629 109.5 . . ?
H62Z C62B H629 109.5 . . ?
H62$ C62B H629 109.5 . . ?
N617 C630 C631 115.4(4) . . ?
N617 C630 H63A 108.4 . . ?
C631 C630 H63A 108.4 . . ?
N617 C630 H63B 108.4 . . ?
C631 C630 H63B 108.4 . . ?
H63A C630 H63B 107.5 . . ?
C632 C631 C630 109.8(5) . . ?
C632 C631 H63C 109.7 . . ?
C630 C631 H63C 109.7 . . ?
C632 C631 H63D 109.7 . . ?
C630 C631 H63D 109.7 . . ?
H63C C631 H63D 108.2 . . ?
C631 C632 C633 110.3(7) . . ?
C631 C632 H63E 109.6 . . ?
C633 C632 H63E 109.6 . . ?
C631 C632 H63F 109.6 . . ?
C633 C632 H63F 109.6 . . ?
H63E C632 H63F 108.1 . . ?
C632 C633 H63G 109.5 . . ?
C632 C633 H63H 109.5 . . ?
H63G C633 H63H 109.5 . . ?
C632 C633 H63I 109.5 . . ?
H63G C633 H63I 109.5 . . ?
H63H C633 H63I 109.5 . . ?
C647 N634 C643 109.7(4) . . ?
C647 N634 C635 111.4(4) . . ?
C643 N634 C635 108.1(4) . . ?
C647 N634 C639 108.0(4) . . ?
C643 N634 C639 111.2(5) . . ?
C635 N634 C639 108.5(4) . . ?
C636 C635 N634 118.4(5) . . ?
C636 C635 H63J 107.7 . . ?
N634 C635 H63J 107.7 . . ?
C636 C635 H63K 107.7 . . ?
N634 C635 H63K 107.7 . . ?
H63J C635 H63K 107.1 . . ?
C635 C636 C637 111.0(5) . . ?
C635 C636 H63L 109.4 . . ?
C637 C636 H63L 109.4 . . ?
C635 C636 H63M 109.4 . . ?
C637 C636 H63M 109.4 . . ?
H63L C636 H63M 108.0 . . ?
C638 C637 C636 114.7(6) . . ?
C638 C637 H63N 108.6 . . ?
C636 C637 H63N 108.6 . . ?
C638 C637 H63O 108.6 . . ?
C636 C637 H63O 108.6 . . ?
H63N C637 H63O 107.6 . . ?
C637 C638 H63P 109.5 . . ?
C637 C638 H63Q 109.5 . . ?
H63P C638 H63Q 109.5 . . ?
C637 C638 H63R 109.5 . . ?
H63P C638 H63R 109.5 . . ?
H63Q C638 H63R 109.5 . . ?
C640 C639 N634 115.8(4) . . ?
C640 C639 H63S 108.3 . . ?
N634 C639 H63S 108.3 . . ?
C640 C639 H63T 108.3 . . ?
N634 C639 H63T 108.3 . . ?
H63S C639 H63T 107.4 . . ?
C641 C640 C639 111.3(5) . . ?
C641 C640 H64A 109.4 . . ?
C639 C640 H64A 109.4 . . ?
C641 C640 H64B 109.4 . . ?
C639 C640 H64B 109.4 . . ?
H64A C640 H64B 108.0 . . ?
C642 C641 C640 111.2(6) . . ?
C642 C641 H64C 109.4 . . ?
C640 C641 H64C 109.4 . . ?
C642 C641 H64D 109.4 . . ?
C640 C641 H64D 109.4 . . ?
H64C C641 H64D 108.0 . . ?
C641 C642 H64E 109.5 . . ?
C641 C642 H64F 109.5 . . ?
H64E C642 H64F 109.5 . . ?
C641 C642 H64G 109.5 . . ?
H64E C642 H64G 109.5 . . ?
H64F C642 H64G 109.5 . . ?
C644 C643 N634 120.7(6) . . ?
C644 C643 H64H 107.1 . . ?
N634 C643 H64H 107.1 . . ?
C644 C643 H64I 107.1 . . ?
N634 C643 H64I 107.2 . . ?
H64H C643 H64I 106.8 . . ?
C643 C644 C64B 135.4(8) . . ?
C643 C644 C645 109.0(7) . . ?
C643 C644 H64J 109.9 . . ?
C645 C644 H64J 109.9 . . ?
C643 C644 H64K 109.9 . . ?
C645 C644 H64K 109.9 . . ?
H64J C644 H64K 108.3 . . ?
C643 C644 H64L 103.3 . . ?
C64B C644 H64L 103.3 . . ?
C643 C644 H64M 103.3 . . ?
C64B C644 H64M 103.3 . . ?
H64L C644 H64M 105.2 . . ?
C646 C645 C644 115.0(9) . . ?
C646 C645 H64N 108.5 . . ?
C644 C645 H64N 108.5 . . ?
C646 C645 H64O 108.5 . . ?
C644 C645 H64O 108.5 . . ?
H64N C645 H64O 107.5 . . ?
C646 C64B C644 127.7(10) . . ?
C646 C64B H64P 105.4 . . ?
C644 C64B H64P 105.4 . . ?
C646 C64B H64Q 105.4 . . ?
C644 C64B H64Q 105.4 . . ?
H64P C64B H64Q 106.0 . . ?
C645 C646 H64R 109.5 . . ?
C645 C646 H64S 109.5 . . ?
H64R C646 H64S 109.5 . . ?
C645 C646 H64T 109.5 . . ?
H64R C646 H64T 109.5 . . ?
H64S C646 H64T 109.5 . . ?
C64B C646 H64U 109.5 . . ?
C64B C646 H64V 109.5 . . ?
H64U C646 H64V 109.5 . . ?
C64B C646 H64W 109.5 . . ?
H64U C646 H64W 109.5 . . ?
H64V C646 H64W 109.5 . . ?
N634 C647 C648 118.1(4) . . ?
N634 C647 H64X 107.8 . . ?
C648 C647 H64X 107.8 . . ?
N634 C647 H64Y 107.8 . . ?
C648 C647 H64Y 107.8 . . ?
H64X C647 H64Y 107.1 . . ?
C649 C648 C647 108.2(5) . . ?
C649 C648 H64Z 110.1 . . ?
C647 C648 H64Z 110.1 . . ?
C649 C648 H648 110.1 . . ?
C647 C648 H648 110.1 . . ?
H64Z C648 H648 108.4 . . ?
C648 C649 C650 114.4(6) . . ?
C648 C649 H649 108.7 . . ?
C650 C649 H649 108.7 . . ?
C648 C649 H64? 108.7 . . ?
C650 C649 H64? 108.7 . . ?
H649 C649 H64? 107.6 . . ?
C649 C650 H65A 109.5 . . ?
C649 C650 H65B 109.5 . . ?
H65A C650 H65B 109.5 . . ?
C649 C650 H65C 109.5 . . ?
H65A C650 H65C 109.5 . . ?
H65B C650 H65C 109.5 . . ?
C652 N651 C664 110.5(4) . . ?
C652 N651 C660 107.2(4) . . ?
C664 N651 C660 112.2(4) . . ?
C652 N651 C656 110.1(4) . . ?
C664 N651 C656 105.9(4) . . ?
C660 N651 C656 111.0(5) . . ?
C653 C652 N651 116.5(4) . . ?
C653 C652 H65D 108.2 . . ?
N651 C652 H65D 108.2 . . ?
C653 C652 H65E 108.2 . . ?
N651 C652 H65E 108.2 . . ?
H65D C652 H65E 107.3 . . ?
C652 C653 C654 112.8(5) . . ?
C652 C653 H65F 109.0 . . ?
C654 C653 H65F 109.0 . . ?
C652 C653 H65G 109.0 . . ?
C654 C653 H65G 109.0 . . ?
H65F C653 H65G 107.8 . . ?
C655 C654 C653 114.4(6) . . ?
C655 C654 H65H 108.7 . . ?
C653 C654 H65H 108.7 . . ?
C655 C654 H65I 108.7 . . ?
C653 C654 H65I 108.7 . . ?
H65H C654 H65I 107.6 . . ?
C654 C655 H65J 109.5 . . ?
C654 C655 H65K 109.5 . . ?
H65J C655 H65K 109.5 . . ?
C654 C655 H65L 109.5 . . ?
H65J C655 H65L 109.5 . . ?
H65K C655 H65L 109.5 . . ?
C657 C656 N651 115.3(5) . . ?
C657 C656 H65M 108.4 . . ?
N651 C656 H65M 108.4 . . ?
C657 C656 H65N 108.4 . . ?
N651 C656 H65N 108.4 . . ?
H65M C656 H65N 107.5 . . ?
C658 C657 C656 106.9(6) . . ?
C658 C657 H65O 110.3 . . ?
C656 C657 H65O 110.3 . . ?
C658 C657 H65P 110.3 . . ?
C656 C657 H65P 110.3 . . ?
H65O C657 H65P 108.6 . . ?
C659 C658 C657 111.9(8) . . ?
C659 C658 H65Q 109.2 . . ?
C657 C658 H65Q 109.2 . . ?
C659 C658 H65R 109.2 . . ?
C657 C658 H65R 109.2 . . ?
H65Q C658 H65R 107.9 . . ?
C658 C659 H65S 109.5 . . ?
C658 C659 H65T 109.5 . . ?
H65S C659 H65T 109.5 . . ?
C658 C659 H65U 109.5 . . ?
H65S C659 H65U 109.5 . . ?
H65T C659 H65U 109.5 . . ?
C661 C660 N651 116.7(5) . . ?
C661 C660 H66A 108.1 . . ?
N651 C660 H66A 108.1 . . ?
C661 C660 H66B 108.1 . . ?
N651 C660 H66B 108.1 . . ?
H66A C660 H66B 107.3 . . ?
C662 C661 C660 111.7(5) . . ?
C662 C661 H66C 109.3 . . ?
C660 C661 H66C 109.3 . . ?
C662 C661 H66D 109.3 . . ?
C660 C661 H66D 109.3 . . ?
H66C C661 H66D 107.9 . . ?
C661 C662 C663 114.8(6) . . ?
C661 C662 H66E 108.6 . . ?
C663 C662 H66E 108.6 . . ?
C661 C662 H66F 108.6 . . ?
C663 C662 H66F 108.6 . . ?
H66E C662 H66F 107.6 . . ?
C662 C663 H66G 109.5 . . ?
C662 C663 H66H 109.5 . . ?
H66G C663 H66H 109.5 . . ?
C662 C663 H66I 109.5 . . ?
H66G C663 H66I 109.5 . . ?
H66H C663 H66I 109.5 . . ?
N651 C664 C665 113.8(4) . . ?
N651 C664 H66J 108.8 . . ?
C665 C664 H66J 108.8 . . ?
N651 C664 H66K 108.8 . . ?
C665 C664 H66K 108.8 . . ?
H66J C664 H66K 107.7 . . ?
C664 C665 C666 109.5(5) . . ?
C664 C665 H66L 109.8 . . ?
C666 C665 H66L 109.8 . . ?
C664 C665 H66M 109.8 . . ?
C666 C665 H66M 109.8 . . ?
H66L C665 H66M 108.2 . . ?
C665 C666 C667 112.4(5) . . ?
C665 C666 H66N 109.1 . . ?
C667 C666 H66N 109.1 . . ?
C665 C666 H66O 109.1 . . ?
C667 C666 H66O 109.1 . . ?
H66N C666 H66O 107.9 . . ?
C666 C667 H66P 109.5 . . ?
C666 C667 H66Q 109.5 . . ?
H66P C667 H66Q 109.5 . . ?
C666 C667 H66R 109.5 . . ?
H66P C667 H66R 109.5 . . ?
H66Q C667 H66R 109.5 . . ?
C669 N668 C677 111.3(4) . . ?
C669 N668 C681 110.7(4) . . ?
C677 N668 C681 106.9(4) . . ?
C669 N668 C673 107.9(4) . . ?
C677 N668 C673 111.4(4) . . ?
C681 N668 C673 108.5(4) . . ?
C670 C669 N668 117.8(5) . . ?
C670 C669 H66S 107.9 . . ?
N668 C669 H66S 107.9 . . ?
C670 C669 H66T 107.9 . . ?
N668 C669 H66T 107.9 . . ?
H66S C669 H66T 107.2 . . ?
C669 C670 C671 114.3(6) . . ?
C669 C670 H67A 108.7 . . ?
C671 C670 H67A 108.7 . . ?
C669 C670 H67B 108.7 . . ?
C671 C670 H67B 108.7 . . ?
H67A C670 H67B 107.6 . . ?
C672 C671 C670 115.2(7) . . ?
C672 C671 H67C 108.5 . . ?
C670 C671 H67C 108.5 . . ?
C672 C671 H67D 108.5 . . ?
C670 C671 H67D 108.5 . . ?
H67C C671 H67D 107.5 . . ?
C671 C672 H67E 109.5 . . ?
C671 C672 H67F 109.5 . . ?
H67E C672 H67F 109.5 . . ?
C671 C672 H67G 109.5 . . ?
H67E C672 H67G 109.5 . . ?
H67F C672 H67G 109.5 . . ?
C674 C673 N668 118.7(5) . . ?
C674 C673 H67H 107.6 . . ?
N668 C673 H67H 107.6 . . ?
C674 C673 H67I 107.6 . . ?
N668 C673 H67I 107.6 . . ?
H67H C673 H67I 107.1 . . ?
C673 C674 C675 109.4(6) . . ?
C673 C674 H67J 109.8 . . ?
C675 C674 H67J 109.8 . . ?
C673 C674 H67K 109.8 . . ?
C675 C674 H67K 109.8 . . ?
H67J C674 H67K 108.2 . . ?
C676 C675 C674 114.9(10) . . ?
C676 C675 H67L 108.5 . . ?
C674 C675 H67L 108.5 . . ?
C676 C675 H67M 108.5 . . ?
C674 C675 H67M 108.5 . . ?
H67L C675 H67M 107.5 . . ?
C675 C676 H67N 109.5 . . ?
C675 C676 H67O 109.5 . . ?
H67N C676 H67O 109.5 . . ?
C675 C676 H67P 109.5 . . ?
H67N C676 H67P 109.5 . . ?
H67O C676 H67P 109.5 . . ?
C678 C677 N668 116.0(5) . . ?
C678 C677 H67Q 108.3 . . ?
N668 C677 H67Q 108.3 . . ?
C678 C677 H67R 108.3 . . ?
N668 C677 H67R 108.3 . . ?
H67Q C677 H67R 107.4 . . ?
C677 C678 C679 110.9(5) . . ?
C677 C678 H67S 109.5 . . ?
C679 C678 H67S 109.5 . . ?
C677 C678 H67T 109.5 . . ?
C679 C678 H67T 109.5 . . ?
H67S C678 H67T 108.1 . . ?
C680 C679 C678 112.7(7) . . ?
C680 C679 H67U 109.0 . . ?
C678 C679 H67U 109.0 . . ?
C680 C679 H67V 109.0 . . ?
C678 C679 H67V 109.0 . . ?
H67U C679 H67V 107.8 . . ?
C679 C680 H68A 109.5 . . ?
C679 C680 H68B 109.5 . . ?
H68A C680 H68B 109.5 . . ?
C679 C680 H68C 109.5 . . ?
H68A C680 H68C 109.5 . . ?
H68B C680 H68C 109.5 . . ?
C682 C681 N668 115.7(4) . . ?
C682 C681 H68D 108.4 . . ?
N668 C681 H68D 108.4 . . ?
C682 C681 H68E 108.4 . . ?
N668 C681 H68E 108.4 . . ?
H68D C681 H68E 107.4 . . ?
C681 C682 C683 112.6(5) . . ?
C681 C682 H68F 109.1 . . ?
C683 C682 H68F 109.1 . . ?
C681 C682 H68G 109.1 . . ?
C683 C682 H68G 109.1 . . ?
H68F C682 H68G 107.8 . . ?
C684 C683 C682 110.9(6) . . ?
C684 C683 H68H 109.5 . . ?
C682 C683 H68H 109.5 . . ?
C684 C683 H68I 109.5 . . ?
C682 C683 H68I 109.5 . . ?
H68H C683 H68I 108.0 . . ?
C683 C684 H68J 109.5 . . ?
C683 C684 H68K 109.5 . . ?
H68J C684 H68K 109.5 . . ?
C683 C684 H68L 109.5 . . ?
H68J C684 H68L 109.5 . . ?
H68K C684 H68L 109.5 . . ?
C694 N685 C690 118.9(11) . . ?
C694 N685 C686 108.3(9) . . ?
C690 N685 C686 118.3(11) . . ?
C694 N685 C698 102.3(11) . . ?
C690 N685 C698 100.5(9) . . ?
C686 N685 C698 106.0(10) . . ?
N685 C686 C687 120.8(11) . . ?
N685 C686 H68M 107.1 . . ?
C687 C686 H68M 107.1 . . ?
N685 C686 H68N 107.1 . . ?
C687 C686 H68N 107.1 . . ?
H68M C686 H68N 106.8 . . ?
C686 C687 C688 122.5(12) . . ?
C686 C687 H68O 106.7 . . ?
C688 C687 H68O 106.7 . . ?
C686 C687 H68P 106.7 . . ?
C688 C687 H68P 106.7 . . ?
H68O C687 H68P 106.6 . . ?
C687 C688 C689 117.2(13) . . ?
C687 C688 H68Q 108.0 . . ?
C689 C688 H68Q 108.0 . . ?
C687 C688 H68R 108.0 . . ?
C689 C688 H68R 108.0 . . ?
H68Q C688 H68R 107.3 . . ?
C688 C689 H68S 109.5 . . ?
C688 C689 H68T 109.5 . . ?
H68S C689 H68T 109.5 . . ?
C688 C689 H68U 109.5 . . ?
H68S C689 H68U 109.5 . . ?
H68T C689 H68U 109.5 . . ?
C691 C690 N685 104.6(10) . . ?
C691 C690 H69A 110.8 . . ?
N685 C690 H69A 110.8 . . ?
C691 C690 H69B 110.8 . . ?
N685 C690 H69B 110.8 . . ?
H69A C690 H69B 108.9 . . ?
C690 C691 C692 97.6(12) . . ?
C690 C691 H69C 112.2 . . ?
C692 C691 H69C 112.2 . . ?
C690 C691 H69D 112.2 . . ?
C692 C691 H69D 112.2 . . ?
H69C C691 H69D 109.8 . . ?
C693 C692 C691 119.3(13) . . ?
C693 C692 H69E 107.5 . . ?
C691 C692 H69E 107.5 . . ?
C693 C692 H69F 107.5 . . ?
C691 C692 H69F 107.5 . . ?
H69E C692 H69F 107.0 . . ?
C692 C693 H69G 109.5 . . ?
C692 C693 H69H 109.5 . . ?
H69G C693 H69H 109.5 . . ?
C692 C693 H69I 109.5 . . ?
H69G C693 H69I 109.5 . . ?
H69H C693 H69I 109.5 . . ?
N685 C694 C695 112.8(10) . . ?
N685 C694 H69J 109.0 . . ?
C695 C694 H69J 109.0 . . ?
N685 C694 H69K 109.0 . . ?
C695 C694 H69K 109.0 . . ?
H69J C694 H69K 107.8 . . ?
C696 C695 C694 111.8(11) . . ?
C696 C695 H69L 109.3 . . ?
C694 C695 H69L 109.3 . . ?
C696 C695 H69M 109.3 . . ?
C694 C695 H69M 109.3 . . ?
H69L C695 H69M 107.9 . . ?
C697 C696 C695 104.3(10) . . ?
C697 C696 H69N 110.9 . . ?
C695 C696 H69N 110.9 . . ?
C697 C696 H69O 110.9 . . ?
C695 C696 H69O 110.9 . . ?
H69N C696 H69O 108.9 . . ?
C696 C697 H69P 109.5 . . ?
C696 C697 H69Q 109.5 . . ?
H69P C697 H69Q 109.5 . . ?
C696 C697 H69R 109.5 . . ?
H69P C697 H69R 109.5 . . ?
H69Q C697 H69R 109.5 . . ?
C699 C698 N685 123.9(11) . . ?
C699 C698 H69S 106.3 . . ?
N685 C698 H69S 106.4 . . ?
C699 C698 H69T 106.4 . . ?
N685 C698 H69T 106.4 . . ?
H69S C698 H69T 106.4 . . ?
C698 C699 C700 118.0(11) . . ?
C698 C699 H69U 107.8 . . ?
C700 C699 H69U 107.8 . . ?
C698 C699 H69V 107.8 . . ?
C700 C699 H69V 107.8 . . ?
H69U C699 H69V 107.2 . . ?
C701 C700 C699 109.9(17) . . ?
C70B C700 C699 117.1(14) . . ?
C701 C700 H70A 109.7 . . ?
C699 C700 H70A 109.7 . . ?
C701 C700 H70B 109.7 . . ?
C699 C700 H70B 109.7 . . ?
H70A C700 H70B 108.2 . . ?
C70B C700 H70C 108.0 . . ?
C699 C700 H70C 108.0 . . ?
C70B C700 H70D 108.0 . . ?
C699 C700 H70D 108.0 . . ?
H70C C700 H70D 107.3 . . ?
C700 C701 H70E 109.5 . . ?
C700 C701 H70F 109.5 . . ?
H70E C701 H70F 109.5 . . ?
C700 C701 H70G 109.5 . . ?
H70E C701 H70G 109.5 . . ?
H70F C701 H70G 109.5 . . ?
C700 C70B H70H 109.5 . . ?
C700 C70B H70I 109.5 . . ?
H70H C70B H70I 109.5 . . ?
C700 C70B H70J 109.5 . . ?
H70H C70B H70J 109.5 . . ?
H70I C70B H70J 109.5 . . ?
C705 O705 H705 124(5) . . ?
C703 C702 H70K 109.5 . . ?
C703 C702 H70L 109.5 . . ?
H70K C702 H70L 109.5 . . ?
C703 C702 H70M 109.5 . . ?
H70K C702 H70M 109.5 . . ?
H70L C702 H70M 109.5 . . ?
O703 C703 C702 120.8(8) . . ?
O703 C703 C704 117.4(7) . . ?
C702 C703 C704 121.7(7) . . ?
C703 C704 C705 115.4(5) . . ?
C703 C704 H70N 108.4 . . ?
C705 C704 H70N 108.4 . . ?
C703 C704 H70O 108.4 . . ?
C705 C704 H70O 108.4 . . ?
H70N C704 H70O 107.5 . . ?
O705 C705 C706 103.5(6) . . ?
O705 C705 C707 111.5(6) . . ?
C706 C705 C707 110.1(8) . . ?
O705 C705 C704 108.9(7) . . ?
C706 C705 C704 111.6(6) . . ?
C707 C705 C704 111.0(6) . . ?
C705 C706 H70P 109.5 . . ?
C705 C706 H70Q 109.5 . . ?
H70P C706 H70Q 109.5 . . ?
C705 C706 H70R 109.5 . . ?
H70P C706 H70R 109.5 . . ?
H70Q C706 H70R 109.5 . . ?
C705 C707 H70S 109.5 . . ?
C705 C707 H70T 109.5 . . ?
H70S C707 H70T 109.5 . . ?
C705 C707 H70U 109.5 . . ?
H70S C707 H70U 109.5 . . ?
H70T C707 H70U 109.5 . . ?
C711 O711 H711 91(5) . . ?
C709 C708 H70V 109.5 . . ?
C709 C708 H70W 109.5 . . ?
H70V C708 H70W 109.5 . . ?
C709 C708 H70X 109.5 . . ?
H70V C708 H70X 109.5 . . ?
H70W C708 H70X 109.5 . . ?
O709 C709 C708 121.1(7) . . ?
O709 C709 C710 122.7(7) . . ?
C708 C709 C710 116.1(5) . . ?
C709 C710 C711 118.7(5) . . ?
C709 C710 H71A 107.6 . . ?
C711 C710 H71A 107.6 . . ?
C709 C710 H71B 107.6 . . ?
C711 C710 H71B 107.6 . . ?
H71A C710 H71B 107.1 . . ?
O711 C711 C710 107.4(5) . . ?
O711 C711 C713 103.5(6) . . ?
C710 C711 C713 112.5(6) . . ?
O711 C711 C712 107.7(6) . . ?
C710 C711 C712 113.7(7) . . ?
C713 C711 C712 111.4(6) . . ?
C711 C712 H71C 109.5 . . ?
C711 C712 H71D 109.5 . . ?
H71C C712 H71D 109.5 . . ?
C711 C712 H71E 109.5 . . ?
H71C C712 H71E 109.5 . . ?
H71D C712 H71E 109.5 . . ?
C711 C713 H71F 109.5 . . ?
C711 C713 H71G 109.5 . . ?
H71F C713 H71G 109.5 . . ?
C711 C713 H71H 109.5 . . ?
H71F C713 H71H 109.5 . . ?
H71G C713 H71H 109.5 . . ?
C717 O717 H717 110(7) . . ?
C715 C714 H71I 109.5 . . ?
C715 C714 H71J 109.5 . . ?
H71I C714 H71J 109.5 . . ?
C715 C714 H71K 109.5 . . ?
H71I C714 H71K 109.5 . . ?
H71J C714 H71K 109.5 . . ?
O715 C715 C716 116.3(9) . . ?
O715 C715 C714 117.1(8) . . ?
C716 C715 C714 125.9(9) . . ?
C715 C716 C717 121.8(8) . . ?
C715 C716 H71L 106.9 . . ?
C717 C716 H71L 106.9 . . ?
C715 C716 H71M 106.9 . . ?
C717 C716 H71M 106.9 . . ?
H71L C716 H71M 106.7 . . ?
C719 C717 O717 110.2(6) . . ?
C719 C717 C716 107.7(7) . . ?
O717 C717 C716 108.0(6) . . ?
C719 C717 C718 115.3(6) . . ?
O717 C717 C718 107.2(5) . . ?
C716 C717 C718 108.1(7) . . ?
C717 C718 H71N 109.5 . . ?
C717 C718 H71O 109.5 . . ?
H71N C718 H71O 109.5 . . ?
C717 C718 H71P 109.5 . . ?
H71N C718 H71P 109.5 . . ?
H71O C718 H71P 109.5 . . ?
C717 C719 H71Q 109.5 . . ?
C717 C719 H71R 109.5 . . ?
H71Q C719 H71R 109.5 . . ?
C717 C719 H71S 109.5 . . ?
H71Q C719 H71S 109.5 . . ?
H71R C719 H71S 109.5 . . ?
C723 O723 H723 121(6) . . ?
C721 C720 H72A 109.5 . . ?
C721 C720 H72B 109.5 . . ?
H72A C720 H72B 109.5 . . ?
C721 C720 H72C 109.5 . . ?
H72A C720 H72C 109.5 . . ?
H72B C720 H72C 109.5 . . ?
O721 C721 C720 118.6(7) . . ?
O721 C721 C722 119.1(7) . . ?
C720 C721 C722 122.3(7) . . ?
C721 C722 C723 116.1(4) . . ?
C721 C722 H72D 108.3 . . ?
C723 C722 H72D 108.3 . . ?
C721 C722 H72E 108.3 . . ?
C723 C722 H72E 108.3 . . ?
H72D C722 H72E 107.4 . . ?
O723 C723 C724 108.0(6) . . ?
O723 C723 C725 106.9(5) . . ?
C724 C723 C725 112.0(5) . . ?
O723 C723 C722 104.9(4) . . ?
C724 C723 C722 110.4(5) . . ?
C725 C723 C722 114.2(5) . . ?
C723 C724 H72F 109.5 . . ?
C723 C724 H72G 109.5 . . ?
H72F C724 H72G 109.5 . . ?
C723 C724 H72H 109.5 . . ?
H72F C724 H72H 109.5 . . ?
H72G C724 H72H 109.5 . . ?
C723 C725 H72I 109.5 . . ?
C723 C725 H72J 109.5 . . ?
H72I C725 H72J 109.5 . . ?
C723 C725 H72K 109.5 . . ?
H72I C725 H72K 109.5 . . ?
H72J C725 H72K 109.5 . . ?
C729 O729 H729 123(5) . . ?
C727 C726 H72L 109.5 . . ?
C727 C726 H72M 109.5 . . ?
H72L C726 H72M 109.5 . . ?
C727 C726 H72N 109.5 . . ?
H72L C726 H72N 109.5 . . ?
H72M C726 H72N 109.5 . . ?
O727 C727 C726 119.5(8) . . ?
O727 C727 C728 120.5(7) . . ?
C726 C727 C728 120.0(7) . . ?
C727 C728 C729 113.7(6) . . ?
C727 C728 H72O 108.8 . . ?
C729 C728 H72O 108.8 . . ?
C727 C728 H72P 108.8 . . ?
C729 C728 H72P 108.8 . . ?
H72O C728 H72P 107.7 . . ?
O729 C729 C730 110.0(6) . . ?
O729 C729 C731 107.9(6) . . ?
C730 C729 C731 111.1(8) . . ?
O729 C729 C728 107.8(6) . . ?
C730 C729 C728 111.1(6) . . ?
C731 C729 C728 108.8(6) . . ?
C729 C730 H73A 109.5 . . ?
C729 C730 H73B 109.5 . . ?
H73A C730 H73B 109.5 . . ?
C729 C730 H73C 109.5 . . ?
H73A C730 H73C 109.5 . . ?
H73B C730 H73C 109.5 . . ?
C729 C731 H73D 109.5 . . ?
C729 C731 H73E 109.5 . . ?
H73D C731 H73E 109.5 . . ?
C729 C731 H73F 109.5 . . ?
H73D C731 H73F 109.5 . . ?
H73E C731 H73F 109.5 . . ?
C735 O735 H735 100(5) . . ?
C733 C732 H73G 109.5 . . ?
C733 C732 H73H 109.5 . . ?
H73G C732 H73H 109.5 . . ?
C733 C732 H73I 109.5 . . ?
H73G C732 H73I 109.5 . . ?
H73H C732 H73I 109.5 . . ?
O733 C733 C732 122.7(7) . . ?
O733 C733 C734 123.5(7) . . ?
C732 C733 C734 113.7(7) . . ?
C733 C734 C735 119.7(7) . . ?
C733 C734 H73J 107.4 . . ?
C735 C734 H73J 107.4 . . ?
C733 C734 H73K 107.4 . . ?
C735 C734 H73K 107.4 . . ?
H73J C734 H73K 106.9 . . ?
C736 C735 O735 108.9(8) . . ?
C736 C735 C737 113.6(9) . . ?
O735 C735 C737 106.8(8) . . ?
C736 C735 C734 112.8(7) . . ?
O735 C735 C734 103.8(7) . . ?
C737 C735 C734 110.3(8) . . ?
C735 C736 H73L 109.5 . . ?
C735 C736 H73M 109.5 . . ?
H73L C736 H73M 109.5 . . ?
C735 C736 H73N 109.5 . . ?
H73L C736 H73N 109.5 . . ?
H73M C736 H73N 109.5 . . ?
C735 C737 H73O 109.5 . . ?
C735 C737 H73P 109.5 . . ?
H73O C737 H73P 109.5 . . ?
C735 C737 H73Q 109.5 . . ?
H73O C737 H73Q 109.5 . . ?
H73P C737 H73Q 109.5 . . ?
C741 O741 H741 106(8) . . ?
C739 C738 H73R 109.5 . . ?
C739 C738 H73S 109.5 . . ?
H73R C738 H73S 109.5 . . ?
C739 C738 H73T 109.5 . . ?
H73R C738 H73T 109.5 . . ?
H73S C738 H73T 109.5 . . ?
O739 C739 C738 122.8(8) . . ?
O739 C739 C740 120.0(7) . . ?
C738 C739 C740 117.0(7) . . ?
C741 C740 C739 113.1(6) . . ?
C741 C740 H74A 109.0 . . ?
C739 C740 H74A 109.0 . . ?
C741 C740 H74B 109.0 . . ?
C739 C740 H74B 109.0 . . ?
H74A C740 H74B 107.8 . . ?
C740 C741 O741 107.6(6) . . ?
C740 C741 C743 115.7(7) . . ?
O741 C741 C743 104.4(6) . . ?
C740 C741 C742 109.3(6) . . ?
O741 C741 C742 107.2(6) . . ?
C743 C741 C742 112.1(7) . . ?
C741 C742 H74C 109.5 . . ?
C741 C742 H74D 109.5 . . ?
H74C C742 H74D 109.5 . . ?
C741 C742 H74E 109.5 . . ?
H74C C742 H74E 109.5 . . ?
H74D C742 H74E 109.5 . . ?
C741 C743 H74F 109.5 . . ?
C741 C743 H74G 109.5 . . ?
H74F C743 H74G 109.5 . . ?
C741 C743 H74H 109.5 . . ?
H74F C743 H74H 109.5 . . ?
H74G C743 H74H 109.5 . . ?
C747 O747 H747 115(9) . . ?
C745 C744 H74I 109.5 . . ?
C745 C744 H74J 109.5 . . ?
H74I C744 H74J 109.5 . . ?
C745 C744 H74K 109.5 . . ?
H74I C744 H74K 109.5 . . ?
H74J C744 H74K 109.5 . . ?
O745 C745 C744 122.4(16) . . ?
O745 C745 C746 115.6(12) . . ?
C744 C745 C746 121.9(12) . . ?
C747 C746 C745 119.0(9) . . ?
C747 C746 H74L 107.6 . . ?
C745 C746 H74L 107.6 . . ?
C747 C746 H74M 107.6 . . ?
C745 C746 H74M 107.6 . . ?
H74L C746 H74M 107.0 . . ?
O747 C747 C748 105.4(10) . . ?
O747 C747 C746 103.0(9) . . ?
C748 C747 C746 114.5(11) . . ?
O747 C747 C749 108.9(10) . . ?
C748 C747 C749 113.1(9) . . ?
C746 C747 C749 111.1(10) . . ?
C747 C748 H74N 109.5 . . ?
C747 C748 H74O 109.5 . . ?
H74N C748 H74O 109.5 . . ?
C747 C748 H74P 109.5 . . ?
H74N C748 H74P 109.5 . . ?
H74O C748 H74P 109.5 . . ?
C747 C749 H74Q 109.5 . . ?
C747 C749 H74R 109.5 . . ?
H74Q C749 H74R 109.5 . . ?
C747 C749 H74S 109.5 . . ?
H74Q C749 H74S 109.5 . . ?
H74R C749 H74S 109.5 . . ?
C753 O753 H753 110(4) . . ?
C751 C750 H75D 109.5 . . ?
C751 C750 H75E 109.5 . . ?
H75D C750 H75E 109.5 . . ?
C751 C750 H75F 109.5 . . ?
H75D C750 H75F 109.5 . . ?
H75E C750 H75F 109.5 . . ?
O751 C751 C752 116.5(11) . . ?
O751 C751 C750 123.9(9) . . ?
C752 C751 C750 119.5(8) . . ?
C753 C752 C751 110.2(9) . . ?
C753 C752 H75G 109.6 . . ?
C751 C752 H75G 109.6 . . ?
C753 C752 H75H 109.6 . . ?
C751 C752 H75H 109.6 . . ?
H75G C752 H75H 108.1 . . ?
C755 C753 C752 117.2(10) . . ?
C755 C753 O753 105.3(9) . . ?
C752 C753 O753 104.9(8) . . ?
C755 C753 C754 113.9(10) . . ?
C752 C753 C754 105.0(9) . . ?
O753 C753 C754 110.3(8) . . ?
C753 C754 H75I 109.5 . . ?
C753 C754 H75J 109.5 . . ?
H75I C754 H75J 109.5 . . ?
C753 C754 H75K 109.5 . . ?
H75I C754 H75K 109.5 . . ?
H75J C754 H75K 109.5 . . ?
C753 C755 H75L 109.5 . . ?
C753 C755 H75M 109.5 . . ?
H75L C755 H75M 109.5 . . ?
C753 C755 H75N 109.5 . . ?
H75L C755 H75N 109.5 . . ?
H75M C755 H75N 109.5 . . ?
C757 C756 H75O 109.5 . . ?
C757 C756 H75P 109.5 . . ?
H75O C756 H75P 109.5 . . ?
C757 C756 H75Q 109.5 . . ?
H75O C756 H75Q 109.5 . . ?
H75P C756 H75Q 109.5 . . ?
O757 C757 C756 122.5(11) . . ?
O757 C757 C758 119.6(10) . . ?
C756 C757 C758 117.6(9) . . ?
C757 C758 H75R 109.5 . . ?
C757 C758 H75S 109.5 . . ?
H75R C758 H75S 109.5 . . ?
C757 C758 H75T 109.5 . . ?
H75R C758 H75T 109.5 . . ?
H75S C758 H75T 109.5 . . ?
H75U O759 H75V 102(8) . . ?

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
O6 P2 O4 P1 55.3(2) . . . . ?
O5 P2 O4 P1 -178.87(19) . . . . ?
O7 P2 O4 P1 -63.8(2) . . . . ?
O3 P1 O4 P2 58.2(2) . . . . ?
O2 P1 O4 P2 -176.72(19) . . . . ?
O1 P1 O4 P2 -61.7(2) . . . . ?
O10 P3 O11 P4 -175.6(2) . . . . ?
O9 P3 O11 P4 58.8(2) . . . . ?
O8 P3 O11 P4 -60.9(2) . . . . ?
O15 P4 O11 P3 54.9(2) . . . . ?
O14 P4 O11 P3 -179.7(2) . . . . ?
O12 P4 O11 P3 -64.8(2) . . . . ?
O17 P5 O19 P6 52.0(2) . . . . ?
O16 P5 O19 P6 179.23(19) . . . . ?
O18 P5 O19 P6 -67.2(2) . . . . ?
O21 P6 O19 P5 57.5(2) . . . . ?
O20 P6 O19 P5 -176.4(2) . . . . ?
O22 P6 O19 P5 -62.7(2) . . . . ?
O23 P7 O26 P8 52.7(3) . . . . ?
O25 P7 O26 P8 179.1(2) . . . . ?
O24 P7 O26 P8 -67.1(2) . . . . ?
O30 P8 O26 P7 56.8(3) . . . . ?
O27 P8 O26 P7 -177.3(2) . . . . ?
O29 P8 O26 P7 -62.9(3) . . . . ?
O36 P10 O34 P9 -53.0(3) . . . . ?
O35 P10 O34 P9 -178.9(2) . . . . ?
O37 P10 O34 P9 66.7(2) . . . . ?
O31 P9 O34 P10 174.5(2) . . . . ?
O32 P9 O34 P10 -60.2(2) . . . . ?
O33 P9 O34 P10 59.5(2) . . . . ?
O38 P11 O41 P12 175.8(2) . . . . ?
O40 P11 O41 P12 -59.3(3) . . . . ?
O39 P11 O41 P12 60.3(3) . . . . ?
O45 P12 O41 P11 -52.3(3) . . . . ?
O42 P12 O41 P11 -177.1(2) . . . . ?
O44 P12 O41 P11 67.4(3) . . . . ?
O48 P13 O49 P14 -177.3(2) . . . . ?
O47 P13 O49 P14 58.5(2) . . . . ?
O46 P13 O49 P14 -61.6(2) . . . . ?
O52 P14 O49 P13 56.0(2) . . . . ?
O50 P14 O49 P13 -178.2(2) . . . . ?
O51 P14 O49 P13 -63.8(2) . . . . ?
O60 P16 O56 P15 -179.0(6) . . . . ?
O57 P16 O56 P15 56.9(3) . . . . ?
O59 P16 O56 P15 -63.4(2) . . . . ?
O55 P15 O56 P16 57.2(2) . . . . ?
O54 P15 O56 P16 -176.6(2) . . . . ?
O53 P15 O56 P16 -62.2(2) . . . . ?
C5 N1 N2 N3 0.7(6) . . . . ?
C59 N1 N2 N3 177.4(4) . . . . ?
N1 N2 N3 C4 -0.7(7) . . . . ?
C20 N16 N17 N18 0.7(5) . . . . ?
C14 N16 N17 N18 -179.8(4) . . . . ?
N16 N17 N18 C19 -0.7(5) . . . . ?
C35 N31 N32 N33 -0.9(6) . . . . ?
C29 N31 N32 N33 178.8(4) . . . . ?
N31 N32 N33 C34 1.1(6) . . . . ?
C50 N46 N47 N48 0.1(4) . . . . ?
C44 N46 N47 N48 174.2(3) . . . . ?
N46 N47 N48 C49 0.4(4) . . . . ?
N2 N3 C4 C5 0.5(7) . . . . ?
N2 N3 C4 C6 178.4(5) . . . . ?
N2 N1 C5 C4 -0.4(5) . . . . ?
C59 N1 C5 C4 -176.6(4) . . . . ?
N3 C4 C5 N1 0.0(6) . . . . ?
C6 C4 C5 N1 -177.6(5) . . . . ?
C8 N7 C6 C11 -1.7(7) . . . . ?
C8 N7 C6 C4 177.1(4) . . . . ?
C5 C4 C6 N7 10.6(9) . . . . ?
N3 C4 C6 N7 -166.8(5) . . . . ?
C5 C4 C6 C11 -170.6(6) . . . . ?
N3 C4 C6 C11 12.0(8) . . . . ?
C6 N7 C8 C9 3.2(6) . . . . ?
C6 N7 C8 N12 -176.7(4) . . . . ?
C13 N12 C8 N7 163.2(4) . . . . ?
C13 N12 C8 C9 -16.7(7) . . . . ?
N7 C8 C9 C10 -3.1(7) . . . . ?
N12 C8 C9 C10 176.8(4) . . . . ?
C8 C9 C10 C11 1.5(8) . . . . ?
C9 C10 C11 C6 -0.1(9) . . . . ?
N7 C6 C11 C10 0.2(8) . . . . ?
C4 C6 C11 C10 -178.6(5) . . . . ?
C8 N12 C13 O13 -0.4(7) . . . . ?
C8 N12 C13 C14 177.6(4) . . . . ?
C20 N16 C14 C15 -126.7(4) . . . . ?
N17 N16 C14 C15 54.0(5) . . . . ?
C20 N16 C14 C13 111.2(4) . . . . ?
N17 N16 C14 C13 -68.1(5) . . . . ?
O13 C13 C14 N16 94.6(5) . . . . ?
N12 C13 C14 N16 -83.5(4) . . . . ?
O13 C13 C14 C15 -26.6(6) . . . . ?
N12 C13 C14 C15 155.3(4) . . . . ?
N17 N18 C19 C20 0.5(5) . . . . ?
N17 N18 C19 C21 178.1(4) . . . . ?
N17 N16 C20 C19 -0.4(4) . . . . ?
C14 N16 C20 C19 -179.8(9) . . . . ?
N18 C19 C20 N16 -0.1(4) . . . . ?
C21 C19 C20 N16 -177.5(4) . . . . ?
C23 N22 C21 C26 -0.3(5) . . . . ?
C23 N22 C21 C19 177.3(3) . . . . ?
N18 C19 C21 N22 -167.5(4) . . . . ?
C20 C19 C21 N22 9.6(6) . . . . ?
N18 C19 C21 C26 10.0(6) . . . . ?
C20 C19 C21 C26 -172.9(4) . . . . ?
C21 N22 C23 N27 -176.5(3) . . . . ?
C21 N22 C23 C24 0.7(5) . . . . ?
C28 N27 C23 N22 177.6(4) . . . . ?
C28 N27 C23 C24 0.4(6) . . . . ?
N22 C23 C24 C25 -0.5(6) . . . . ?
N27 C23 C24 C25 176.3(3) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
N22 C21 C26 C25 -0.3(6) . . . . ?
C19 C21 C26 C25 -177.6(4) . . . . ?
C24 C25 C26 C21 0.4(6) . . . . ?
C23 N27 C28 O28 7.9(7) . . . . ?
C23 N27 C28 C29 -170.1(3) . . . . ?
N32 N31 C29 C30 42.9(5) . . . . ?
C35 N31 C29 C30 -137.4(5) . . . . ?
N32 N31 C29 C28 -77.3(5) . . . . ?
C35 N31 C29 C28 102.4(5) . . . . ?
O28 C28 C29 N31 49.3(5) . . . . ?
N27 C28 C29 N31 -132.6(4) . . . . ?
O28 C28 C29 C30 -72.7(5) . . . . ?
N27 C28 C29 C30 105.5(4) . . . . ?
N32 N33 C34 C35 -0.9(6) . . . . ?
N32 N33 C34 C36 177.0(5) . . . . ?
N32 N31 C35 C34 0.4(5) . . . . ?
C29 N31 C35 C34 -179.3(4) . . . . ?
N33 C34 C35 N31 0.3(5) . . . . ?
C36 C34 C35 N31 -177.2(5) . . . . ?
C38 N37 C36 C41 -3.9(8) . . . . ?
C38 N37 C36 C34 175.9(4) . . . . ?
C35 C34 C36 N37 18.2(8) . . . . ?
N33 C34 C36 N37 -159.0(5) . . . . ?
C35 C34 C36 C41 -162.0(6) . . . . ?
N33 C34 C36 C41 20.7(8) . . . . ?
C36 N37 C38 C39 0.8(7) . . . . ?
C36 N37 C38 N42 179.3(4) . . . . ?
C43 N42 C38 N37 165.8(4) . . . . ?
C43 N42 C38 C39 -15.7(7) . . . . ?
N37 C38 C39 C40 2.1(9) . . . . ?
N42 C38 C39 C40 -176.2(5) . . . . ?
C38 C39 C40 C41 -2.1(11) . . . . ?
C39 C40 C41 C36 -0.6(11) . . . . ?
N37 C36 C41 C40 3.8(10) . . . . ?
C34 C36 C41 C40 -175.9(6) . . . . ?
C38 N42 C43 O43 -7.0(7) . . . . ?
C38 N42 C43 C44 169.7(4) . . . . ?
C50 N46 C44 C43 104.2(4) . . . . ?
N47 N46 C44 C43 -68.8(4) . . . . ?
C50 N46 C44 C45 -132.8(4) . . . . ?
N47 N46 C44 C45 54.3(5) . . . . ?
O43 C43 C44 N46 95.8(5) . . . . ?
N42 C43 C44 N46 -81.1(4) . . . . ?
O43 C43 C44 C45 -26.2(6) . . . . ?
N42 C43 C44 C45 157.0(4) . . . . ?
N47 N48 C49 C50 -0.7(4) . . . . ?
N47 N48 C49 C51 177.6(3) . . . . ?
N47 N46 C50 C49 -0.5(4) . . . . ?
C44 N46 C50 C49 -174.0(3) . . . . ?
N48 C49 C50 N46 0.8(4) . . . . ?
C51 C49 C50 N46 -177.5(3) . . . . ?
C53 N52 C51 C56 -1.7(5) . . . . ?
C53 N52 C51 C49 175.3(3) . . . . ?
N48 C49 C51 N52 -160.9(3) . . . . ?
C50 C49 C51 N52 17.1(5) . . . . ?
N48 C49 C51 C56 16.1(5) . . . . ?
C50 C49 C51 C56 -165.9(4) . . . . ?
C51 N52 C53 N57 -175.6(3) . . . . ?
C51 N52 C53 C54 2.0(5) . . . . ?
C58 N57 C53 N52 173.3(3) . . . . ?
C58 N57 C53 C54 -4.3(5) . . . . ?
N52 C53 C54 C55 -0.9(5) . . . . ?
N57 C53 C54 C55 176.5(4) . . . . ?
C53 C54 C55 C56 -0.6(6) . . . . ?
N52 C51 C56 C55 0.2(6) . . . . ?
C49 C51 C56 C55 -176.5(4) . . . . ?
C54 C55 C56 C51 0.9(6) . . . . ?
C53 N57 C58 O58 9.8(6) . . . . ?
C53 N57 C58 C59 -165.5(3) . . . . ?
C5 N1 C59 C60 -153.1(4) . . . . ?
N2 N1 C59 C60 31.0(5) . . . . ?
C5 N1 C59 C58 87.4(5) . . . . ?
N2 N1 C59 C58 -88.5(5) . . . . ?
O58 C58 C59 N1 52.6(5) . . . . ?
N57 C58 C59 N1 -131.9(3) . . . . ?
O58 C58 C59 C60 -68.7(5) . . . . ?
N57 C58 C59 C60 106.9(4) . . . . ?
C65 N61 N62 N63 0.6(6) . . . . ?
C119 N61 N62 N63 174.9(4) . . . . ?
N61 N62 N63 C64 -0.8(6) . . . . ?
C80 N76 N77 N78 0.6(5) . . . . ?
C74 N76 N77 N78 -172.3(4) . . . . ?
N76 N77 N78 C79 -0.5(5) . . . . ?
C95 N91 N92 N93 0.1(4) . . . . ?
C89 N91 N92 N93 179.0(3) . . . . ?
N91 N92 N93 C94 -0.1(4) . . . . ?
C110 N106 N107 N108 -0.2(5) . . . . ?
C104 N106 N107 N108 -177.1(4) . . . . ?
N106 N107 N108 C109 0.0(5) . . . . ?
N62 N63 C64 C65 0.7(7) . . . . ?
N62 N63 C64 C66 -179.2(5) . . . . ?
N62 N61 C65 C64 -0.2(5) . . . . ?
C119 N61 C65 C64 -173.9(4) . . . . ?
N63 C64 C65 N61 -0.3(6) . . . . ?
C66 C64 C65 N61 179.6(5) . . . . ?
C68 N67 C66 C71 1.3(8) . . . . ?
C68 N67 C66 C64 -177.9(4) . . . . ?
C65 C64 C66 N67 9.4(8) . . . . ?
N63 C64 C66 N67 -170.7(5) . . . . ?
C65 C64 C66 C71 -169.8(6) . . . . ?
N63 C64 C66 C71 10.1(10) . . . . ?
C66 N67 C68 C69 0.1(8) . . . . ?
C66 N67 C68 N72 -177.4(4) . . . . ?
C73 N72 C68 N67 -175.2(4) . . . . ?
C73 N72 C68 C69 7.3(8) . . . . ?
N67 C68 C69 C70 -1.0(9) . . . . ?
N72 C68 C69 C70 176.2(6) . . . . ?
C68 C69 C70 C71 0.6(12) . . . . ?
N67 C66 C71 C70 -1.7(11) . . . . ?
C64 C66 C71 C70 177.4(7) . . . . ?
C69 C70 C71 C66 0.7(13) . . . . ?
C68 N72 C73 O73 8.0(8) . . . . ?
C68 N72 C73 C74 -167.6(4) . . . . ?
N77 N76 C74 C73 -76.1(5) . . . . ?
C80 N76 C74 C73 112.3(5) . . . . ?
N77 N76 C74 C75 44.2(5) . . . . ?
C80 N76 C74 C75 -127.4(5) . . . . ?
O73 C73 C74 N76 31.1(6) . . . . ?
N72 C73 C74 N76 -153.2(4) . . . . ?
O73 C73 C74 C75 -90.2(5) . . . . ?
N72 C73 C74 C75 85.5(5) . . . . ?
N77 N78 C79 C80 0.2(5) . . . . ?
N77 N78 C79 C81 175.3(4) . . . . ?
N77 N76 C80 C79 -0.5(5) . . . . ?
C74 N76 C80 C79 171.8(4) . . . . ?
N78 C79 C80 N76 0.2(5) . . . . ?
C81 C79 C80 N76 -174.5(4) . . . . ?
C83 N82 C81 C86 -0.4(6) . . . . ?
C83 N82 C81 C79 175.6(4) . . . . ?
N78 C79 C81 N82 -173.3(4) . . . . ?
C80 C79 C81 N82 0.7(7) . . . . ?
N78 C79 C81 C86 2.7(7) . . . . ?
C80 C79 C81 C86 176.7(5) . . . . ?
C81 N82 C83 C84 -1.1(6) . . . . ?
C81 N82 C83 N87 -179.4(3) . . . . ?
C88 N87 C83 N82 166.8(3) . . . . ?
C88 N87 C83 C84 -11.5(6) . . . . ?
N82 C83 C84 C85 2.3(7) . . . . ?
N87 C83 C84 C85 -179.5(4) . . . . ?
C83 C84 C85 C86 -2.1(8) . . . . ?
C84 C85 C86 C81 0.8(9) . . . . ?
N82 C81 C86 C85 0.6(8) . . . . ?
C79 C81 C86 C85 -175.1(5) . . . . ?
C83 N87 C88 O88 -0.6(6) . . . . ?
C83 N87 C88 C89 179.0(3) . . . . ?
C95 N91 C89 C90 -133.4(3) . . . . ?
N92 N91 C89 C90 47.9(4) . . . . ?
C95 N91 C89 C88 102.6(4) . . . . ?
N92 N91 C89 C88 -76.1(4) . . . . ?
O88 C88 C89 N91 104.1(3) . . . . ?
N87 C88 C89 N91 -75.5(3) . . . . ?
O88 C88 C89 C90 -18.5(4) . . . . ?
N87 C88 C89 C90 161.9(3) . . . . ?
N92 N93 C94 C95 0.0(4) . . . . ?
N92 N93 C94 C96 178.0(3) . . . . ?
N92 N91 C95 C94 -0.1(4) . . . . ?
C89 N91 C95 C94 -178.9(3) . . . . ?
N93 C94 C95 N91 0.0(4) . . . . ?
C96 C94 C95 N91 -177.8(3) . . . . ?
C98 N97 C96 C101 1.0(6) . . . . ?
C98 N97 C96 C94 -178.8(3) . . . . ?
N93 C94 C96 N97 -156.3(4) . . . . ?
C95 C94 C96 N97 21.2(6) . . . . ?
N93 C94 C96 C101 24.0(6) . . . . ?
C95 C94 C96 C101 -158.5(4) . . . . ?
C96 N97 C98 C99 1.0(6) . . . . ?
C96 N97 C98 N102 -177.7(3) . . . . ?
C103 N102 C98 N97 179.6(4) . . . . ?
C103 N102 C98 C99 1.0(7) . . . . ?
N97 C98 C99 C100 -2.2(7) . . . . ?
N102 C98 C99 C100 176.3(5) . . . . ?
C98 C99 C100 C101 1.4(8) . . . . ?
C99 C100 C101 C96 0.4(9) . . . . ?
N97 C96 C101 C100 -1.7(8) . . . . ?
C94 C96 C101 C100 178.1(5) . . . . ?
C98 N102 C103 O103 4.8(8) . . . . ?
C98 N102 C103 C104 -170.7(4) . . . . ?
C110 N106 C104 C103 110.2(5) . . . . ?
N107 N106 C104 C103 -73.4(6) . . . . ?
C110 N106 C104 C105 -127.5(5) . . . . ?
N107 N106 C104 C105 48.8(6) . . . . ?
O103 C103 C104 N106 40.9(7) . . . . ?
N102 C103 C104 N106 -143.5(4) . . . . ?
O103 C103 C104 C105 -82.1(6) . . . . ?
N102 C103 C104 C105 93.5(5) . . . . ?
N107 N108 C109 C110 0.2(5) . . . . ?
N107 N108 C109 C111 176.1(4) . . . . ?
N107 N106 C110 C109 0.3(5) . . . . ?
C104 N106 C110 C109 176.9(4) . . . . ?
N108 C109 C110 N106 -0.3(5) . . . . ?
C111 C109 C110 N106 -175.7(5) . . . . ?
C113 N112 C111 C116 -1.6(7) . . . . ?
C113 N112 C111 C109 177.1(4) . . . . ?
C110 C109 C111 N112 6.8(8) . . . . ?
N108 C109 C111 N112 -168.1(4) . . . . ?
C110 C109 C111 C116 -174.5(5) . . . . ?
N108 C109 C111 C116 10.6(8) . . . . ?
C111 N112 C113 C114 0.6(7) . . . . ?
C111 N112 C113 N117 179.9(4) . . . . ?
C118 N117 C113 N112 165.0(4) . . . . ?
C118 N117 C113 C114 -15.6(8) . . . . ?
N112 C113 C114 C115 1.1(9) . . . . ?
N117 C113 C114 C115 -178.2(5) . . . . ?
C113 C114 C115 C116 -1.8(10) . . . . ?
C114 C115 C116 C111 0.9(10) . . . . ?
N112 C111 C116 C115 0.9(9) . . . . ?
C109 C111 C116 C115 -177.7(5) . . . . ?
C113 N117 C118 O118 -4.6(8) . . . . ?
C113 N117 C118 C119 173.0(4) . . . . ?
C65 N61 C119 C120 -129.7(4) . . . . ?
N62 N61 C119 C120 57.1(5) . . . . ?
C65 N61 C119 C118 107.0(5) . . . . ?
N62 N61 C119 C118 -66.2(5) . . . . ?
O118 C118 C119 N61 97.4(5) . . . . ?
N117 C118 C119 N61 -80.3(5) . . . . ?
O118 C118 C119 C120 -24.5(7) . . . . ?
N117 C118 C119 C120 157.8(4) . . . . ?
C125 N121 N122 N123 0.6(4) . . . . ?
C179 N121 N122 N123 178.7(3) . . . . ?
N121 N122 N123 C124 -0.4(4) . . . . ?
C140 N136 N137 N138 0.9(6) . . . . ?
C134 N136 N137 N138 176.4(4) . . . . ?
N136 N137 N138 C139 -0.3(6) . . . . ?
C155 N151 N152 N153 0.4(5) . . . . ?
C149 N151 N152 N153 -176.6(4) . . . . ?
N151 N152 N153 C154 -0.2(6) . . . . ?
C170 N166 N167 N168 0.1(5) . . . . ?
C164 N166 N167 N168 175.5(4) . . . . ?
N166 N167 N168 C169 0.6(5) . . . . ?
N122 N123 C124 C125 0.1(4) . . . . ?
N122 N123 C124 C126 178.3(3) . . . . ?
N122 N121 C125 C124 -0.5(4) . . . . ?
C179 N121 C125 C124 -178.4(3) . . . . ?
N123 C124 C125 N121 0.3(4) . . . . ?
C126 C124 C125 N121 -177.9(3) . . . . ?
C128 N127 C126 C131 0.5(5) . . . . ?
C128 N127 C126 C124 -179.6(3) . . . . ?
N123 C124 C126 N127 -166.7(3) . . . . ?
C125 C124 C126 N127 11.2(5) . . . . ?
N123 C124 C126 C131 13.3(6) . . . . ?
C125 C124 C126 C131 -168.8(4) . . . . ?
C126 N127 C128 N132 -178.4(3) . . . . ?
C126 N127 C128 C129 -0.5(6) . . . . ?
C133 N132 C128 N127 179.1(4) . . . . ?
C133 N132 C128 C129 1.2(7) . . . . ?
N127 C128 C129 C130 0.3(6) . . . . ?
N132 C128 C129 C130 178.0(4) . . . . ?
C128 C129 C130 C131 -0.1(6) . . . . ?
C129 C130 C131 C126 0.1(6) . . . . ?
N127 C126 C131 C130 -0.3(6) . . . . ?
C124 C126 C131 C130 179.7(4) . . . . ?
C128 N132 C133 O133 5.2(8) . . . . ?
C128 N132 C133 C134 -170.9(4) . . . . ?
C140 N136 C134 C135 -148.4(5) . . . . ?
N137 N136 C134 C135 37.0(6) . . . . ?
C140 N136 C134 C133 91.2(5) . . . . ?
N137 N136 C134 C133 -83.4(6) . . . . ?
O133 C133 C134 N136 45.3(7) . . . . ?
N132 C133 C134 N136 -138.4(4) . . . . ?
O133 C133 C134 C135 -75.9(6) . . . . ?
N132 C133 C134 C135 100.4(5) . . . . ?
N137 N138 C139 C140 -0.4(6) . . . . ?
N137 N138 C139 C141 180.0(5) . . . . ?
N137 N136 C140 C139 -1.2(5) . . . . ?
C134 N136 C140 C139 -176.1(4) . . . . ?
N138 C139 C140 N136 1.0(5) . . . . ?
C141 C139 C140 N136 -179.5(5) . . . . ?
C143 N142 C141 C146 -1.1(6) . . . . ?
C143 N142 C141 C139 177.5(4) . . . . ?
C140 C139 C141 N142 13.4(7) . . . . ?
N138 C139 C141 N142 -167.1(4) . . . . ?
C140 C139 C141 C146 -168.0(5) . . . . ?
N138 C139 C141 C146 11.5(7) . . . . ?
C141 N142 C143 C144 1.4(6) . . . . ?
C141 N142 C143 N147 -179.6(3) . . . . ?
C148 N147 C143 N142 165.6(4) . . . . ?
C148 N147 C143 C144 -15.5(6) . . . . ?
N142 C143 C144 C145 -0.1(6) . . . . ?
N147 C143 C144 C145 -179.0(4) . . . . ?
C143 C144 C145 C146 -1.6(7) . . . . ?
N142 C141 C146 C145 -0.6(7) . . . . ?
C139 C141 C146 C145 -179.0(4) . . . . ?
C144 C145 C146 C141 1.9(7) . . . . ?
C143 N147 C148 O148 -1.1(7) . . . . ?
C143 N147 C148 C149 178.4(3) . . . . ?
C155 N151 C149 C150 -119.4(4) . . . . ?
N152 N151 C149 C150 57.0(5) . . . . ?
C155 N151 C149 C148 117.5(4) . . . . ?
N152 N151 C149 C148 -66.1(5) . . . . ?
O148 C148 C149 N151 96.0(4) . . . . ?
N147 C148 C149 N151 -83.5(4) . . . . ?
O148 C148 C149 C150 -25.9(6) . . . . ?
N147 C148 C149 C150 154.5(4) . . . . ?
N152 N153 C154 C155 -0.1(6) . . . . ?
N152 N153 C154 C156 178.4(5) . . . . ?
N152 N151 C155 C154 -0.4(5) . . . . ?
C149 N151 C155 C154 176.3(4) . . . . ?
N153 C154 C155 N151 0.3(5) . . . . ?
C156 C154 C155 N151 -178.1(5) . . . . ?
C158 N157 C156 C161 -2.1(8) . . . . ?
C158 N157 C156 C154 178.2(5) . . . . ?
N153 C154 C156 N157 -170.2(5) . . . . ?
C155 C154 C156 N157 8.0(8) . . . . ?
N153 C154 C156 C161 10.1(9) . . . . ?
C155 C154 C156 C161 -171.7(6) . . . . ?
C156 N157 C158 C159 1.1(8) . . . . ?
C156 N157 C158 N162 -177.0(4) . . . . ?
C163 N162 C158 N157 -175.3(5) . . . . ?
C163 N162 C158 C159 6.5(9) . . . . ?
N157 C158 C159 C160 0.8(11) . . . . ?
N162 C158 C159 C160 178.8(6) . . . . ?
C158 C159 C160 C161 -2.0(12) . . . . ?
N157 C156 C161 C160 1.0(11) . . . . ?
C154 C156 C161 C160 -179.4(6) . . . . ?
C159 C160 C161 C156 1.1(12) . . . . ?
C158 N162 C163 O163 6.7(9) . . . . ?
C158 N162 C163 C164 -169.2(5) . . . . ?
N167 N166 C164 C165 34.5(6) . . . . ?
C170 N166 C164 C165 -150.9(5) . . . . ?
N167 N166 C164 C163 -86.1(5) . . . . ?
C170 N166 C164 C163 88.5(5) . . . . ?
O163 C163 C164 N166 43.5(7) . . . . ?
N162 C163 C164 N166 -140.4(4) . . . . ?
O163 C163 C164 C165 -77.4(6) . . . . ?
N162 C163 C164 C165 98.7(5) . . . . ?
N167 N168 C169 C170 -1.0(5) . . . . ?
N167 N168 C169 C171 179.0(4) . . . . ?
N167 N166 C170 C169 -0.7(5) . . . . ?
C164 N166 C170 C169 -175.7(4) . . . . ?
N168 C169 C170 N166 1.0(5) . . . . ?
C171 C169 C170 N166 -179.0(4) . . . . ?
C173 N172 C171 C176 -1.6(6) . . . . ?
C173 N172 C171 C169 176.8(3) . . . . ?
C170 C169 C171 N172 21.7(6) . . . . ?
N168 C169 C171 N172 -158.3(4) . . . . ?
C170 C169 C171 C176 -159.8(4) . . . . ?
N168 C169 C171 C176 20.1(6) . . . . ?
C171 N172 C173 C174 2.7(6) . . . . ?
C171 N172 C173 N177 -178.2(3) . . . . ?
C178 N177 C173 N172 148.4(4) . . . . ?
C178 N177 C173 C174 -32.5(6) . . . . ?
N172 C173 C174 C175 -1.6(6) . . . . ?
N177 C173 C174 C175 179.4(4) . . . . ?
C173 C174 C175 C176 -0.7(7) . . . . ?
C174 C175 C176 C171 1.6(7) . . . . ?
N172 C171 C176 C175 -0.5(6) . . . . ?
C169 C171 C176 C175 -178.8(4) . . . . ?
C173 N177 C178 O178 -1.5(7) . . . . ?
C173 N177 C178 C179 176.8(3) . . . . ?
C125 N121 C179 C180 -122.8(4) . . . . ?
N122 N121 C179 C180 59.5(4) . . . . ?
C125 N121 C179 C178 113.8(4) . . . . ?
N122 N121 C179 C178 -63.9(4) . . . . ?
O178 C178 C179 N121 107.6(5) . . . . ?
N177 C178 C179 N121 -70.9(4) . . . . ?
O178 C178 C179 C180 -15.4(6) . . . . ?
N177 C178 C179 C180 166.2(4) . . . . ?
C185 N181 N182 N183 -0.7(7) . . . . ?
C239 N181 N182 N183 175.8(5) . . . . ?
N181 N182 N183 C184 0.8(7) . . . . ?
C200 N196 N197 N198 0.8(4) . . . . ?
C194 N196 N197 N198 172.0(3) . . . . ?
N196 N197 N198 C199 -0.7(4) . . . . ?
C215 N211 N212 N213 -1.0(5) . . . . ?
C209 N211 N212 N213 -177.8(3) . . . . ?
N211 N212 N213 C214 0.8(5) . . . . ?
C230 N226 N227 N228 -1.6(7) . . . . ?
C224 N226 N227 N228 169.7(5) . . . . ?
N226 N227 N228 C229 2.2(8) . . . . ?
N182 N183 C184 C185 -0.6(6) . . . . ?
N182 N183 C184 C186 177.8(5) . . . . ?
N182 N181 C185 C184 0.3(6) . . . . ?
C239 N181 C185 C184 -175.8(5) . . . . ?
N183 C184 C185 N181 0.2(6) . . . . ?
C186 C184 C185 N181 -178.1(5) . . . . ?
C188 N187 C186 C191 -1.1(6) . . . . ?
C188 N187 C186 C184 177.9(4) . . . . ?
N183 C184 C186 N187 -158.2(4) . . . . ?
C185 C184 C186 N187 20.0(7) . . . . ?
N183 C184 C186 C191 20.8(7) . . . . ?
C185 C184 C186 C191 -161.0(5) . . . . ?
C186 N187 C188 C189 1.6(6) . . . . ?
C186 N187 C188 N192 179.7(3) . . . . ?
C193 N192 C188 N187 150.2(4) . . . . ?
C193 N192 C188 C189 -31.6(6) . . . . ?
N187 C188 C189 C190 -0.9(7) . . . . ?
N192 C188 C189 C190 -178.8(4) . . . . ?
C188 C189 C190 C191 -0.3(7) . . . . ?
C189 C190 C191 C186 0.7(7) . . . . ?
N187 C186 C191 C190 0.0(7) . . . . ?
C184 C186 C191 C190 -179.0(4) . . . . ?
C188 N192 C193 O193 -1.6(7) . . . . ?
C188 N192 C193 C194 177.8(4) . . . . ?
C200 N196 C194 C195 -139.1(4) . . . . ?
N197 N196 C194 C195 51.1(5) . . . . ?
C200 N196 C194 C193 97.4(4) . . . . ?
N197 N196 C194 C193 -72.4(4) . . . . ?
O193 C193 C194 N196 96.4(5) . . . . ?
N192 C193 C194 N196 -83.1(4) . . . . ?
O193 C193 C194 C195 -27.1(6) . . . . ?
N192 C193 C194 C195 153.5(4) . . . . ?
N197 N198 C199 C200 0.5(4) . . . . ?
N197 N198 C199 C201 -176.6(4) . . . . ?
N197 N196 C200 C199 -0.5(4) . . . . ?
C194 N196 C200 C199 -171.0(3) . . . . ?
N198 C199 C200 N196 0.0(4) . . . . ?
C201 C199 C200 N196 177.0(3) . . . . ?
C203 N202 C201 C206 0.5(5) . . . . ?
C203 N202 C201 C199 -177.6(3) . . . . ?
C200 C199 C201 N202 15.6(5) . . . . ?
N198 C199 C201 N202 -167.9(3) . . . . ?
C200 C199 C201 C206 -162.5(4) . . . . ?
N198 C199 C201 C206 14.0(6) . . . . ?
C201 N202 C203 C204 0.1(5) . . . . ?
C201 N202 C203 N207 -178.5(3) . . . . ?
C208 N207 C203 N202 -173.5(3) . . . . ?
C208 N207 C203 C204 7.9(6) . . . . ?
N202 C203 C204 C205 -0.3(6) . . . . ?
N207 C203 C204 C205 178.1(4) . . . . ?
C203 C204 C205 C206 -0.1(6) . . . . ?
C204 C205 C206 C201 0.6(7) . . . . ?
N202 C201 C206 C205 -0.9(6) . . . . ?
C199 C201 C206 C205 177.0(4) . . . . ?
C203 N207 C208 O208 5.3(5) . . . . ?
C203 N207 C208 C209 -171.4(3) . . . . ?
C215 N211 C209 C210 -126.6(4) . . . . ?
N212 N211 C209 C210 49.7(4) . . . . ?
C215 N211 C209 C208 111.7(4) . . . . ?
N212 N211 C209 C208 -72.0(4) . . . . ?
O208 C208 C209 N211 34.1(4) . . . . ?
N207 C208 C209 N211 -149.1(3) . . . . ?
O208 C208 C209 C210 -88.9(4) . . . . ?
N207 C208 C209 C210 87.9(3) . . . . ?
N212 N213 C214 C215 -0.4(5) . . . . ?
N212 N213 C214 C216 174.6(4) . . . . ?
N212 N211 C215 C214 0.7(4) . . . . ?
C209 N211 C215 C214 177.2(4) . . . . ?
N213 C214 C215 N211 -0.2(5) . . . . ?
C216 C214 C215 N211 -174.7(4) . . . . ?
C218 N217 C216 C221 -1.5(7) . . . . ?
C218 N217 C216 C214 176.1(4) . . . . ?
N213 C214 C216 N217 -157.7(4) . . . . ?
C215 C214 C216 N217 16.2(7) . . . . ?
N213 C214 C216 C221 19.9(7) . . . . ?
C215 C214 C216 C221 -166.2(5) . . . . ?
C216 N217 C218 N222 179.6(4) . . . . ?
C216 N217 C218 C219 -0.3(8) . . . . ?
C223 N222 C218 N217 161.3(6) . . . . ?
C223 N222 C218 C219 -18.8(10) . . . . ?
N217 C218 C219 C220 1.4(10) . . . . ?
N222 C218 C219 C220 -178.5(6) . . . . ?
C218 C219 C220 C221 -0.7(11) . . . . ?
C219 C220 C221 C216 -1.0(11) . . . . ?
N217 C216 C221 C220 2.2(9) . . . . ?
C214 C216 C221 C220 -175.2(6) . . . . ?
C218 N222 C223 O223 -2.8(12) . . . . ?
C218 N222 C223 C224 176.1(6) . . . . ?
C230 N226 C224 C225 -139.9(6) . . . . ?
N227 N226 C224 C225 50.7(8) . . . . ?
C230 N226 C224 C223 98.1(6) . . . . ?
N227 N226 C224 C223 -71.2(6) . . . . ?
O223 C223 C224 N226 97.2(9) . . . . ?
N222 C223 C224 N226 -81.8(6) . . . . ?
O223 C223 C224 C225 -24.1(11) . . . . ?
N222 C223 C224 C225 156.9(6) . . . . ?
N227 N228 C229 C230 -2.1(7) . . . . ?
N227 N228 C229 C231 -178.0(6) . . . . ?
N227 N226 C230 C229 0.3(6) . . . . ?
C224 N226 C230 C229 -170.3(5) . . . . ?
N228 C229 C230 N226 1.0(6) . . . . ?
C231 C229 C230 N226 176.8(5) . . . . ?
C233 N232 C231 C236 1.0(6) . . . . ?
C233 N232 C231 C229 -177.5(4) . . . . ?
C230 C229 C231 N232 22.7(7) . . . . ?
N228 C229 C231 N232 -162.2(5) . . . . ?
C230 C229 C231 C236 -155.8(5) . . . . ?
N228 C229 C231 C236 19.3(8) . . . . ?
C231 N232 C233 C234 0.9(6) . . . . ?
C231 N232 C233 N237 -176.3(3) . . . . ?
C238 N237 C233 N232 -179.1(4) . . . . ?
C238 N237 C233 C234 3.6(6) . . . . ?
N232 C233 C234 C235 -1.9(6) . . . . ?
N237 C233 C234 C235 174.9(4) . . . . ?
C233 C234 C235 C236 1.4(7) . . . . ?
C234 C235 C236 C231 0.1(8) . . . . ?
N232 C231 C236 C235 -1.4(7) . . . . ?
C229 C231 C236 C235 177.0(5) . . . . ?
C233 N237 C238 O238 8.3(7) . . . . ?
C233 N237 C238 C239 -167.5(4) . . . . ?
C185 N181 C239 C240 -147.1(5) . . . . ?
N182 N181 C239 C240 37.2(6) . . . . ?
C185 N181 C239 C238 93.0(5) . . . . ?
N182 N181 C239 C238 -82.7(6) . . . . ?
O238 C238 C239 N181 40.4(5) . . . . ?
N237 C238 C239 N181 -143.5(4) . . . . ?
O238 C238 C239 C240 -81.7(5) . . . . ?
N237 C238 C239 C240 94.5(5) . . . . ?
C245 N241 N242 N243 1.1(9) . . . . ?
C299 N241 N242 N243 -179.4(7) . . . . ?
N241 N242 N243 C244 -0.1(9) . . . . ?
C260 N256 N257 N258 0.6(6) . . . . ?
C254 N256 N257 N258 -176.4(4) . . . . ?
N256 N257 N258 C259 -0.5(6) . . . . ?
C275 N271 N272 N273 -0.2(5) . . . . ?
C269 N271 N272 N273 -178.5(3) . . . . ?
N271 N272 N273 C274 0.2(5) . . . . ?
C290 N286 N287 N288 1.5(8) . . . . ?
C284 N286 N287 N288 -176.2(6) . . . . ?
N286 N287 N288 C289 -3.5(9) . . . . ?
N242 N243 C244 C245 -1.0(9) . . . . ?
N242 N243 C244 C246 -177.7(7) . . . . ?
N243 C244 C245 N241 1.6(8) . . . . ?
C246 C244 C245 N241 177.8(7) . . . . ?
N242 N241 C245 C244 -1.6(8) . . . . ?
C299 N241 C245 C244 178.9(7) . . . . ?
C248 N247 C246 C251 1.0(8) . . . . ?
C248 N247 C246 C244 -177.4(5) . . . . ?
C245 C244 C246 N247 -12.8(11) . . . . ?
N243 C244 C246 N247 163.0(6) . . . . ?
C245 C244 C246 C251 168.8(7) . . . . ?
N243 C244 C246 C251 -15.4(10) . . . . ?
C246 N247 C248 N252 -178.6(4) . . . . ?
C246 N247 C248 C249 -0.9(7) . . . . ?
C253 N252 C248 N247 -148.7(4) . . . . ?
C253 N252 C248 C249 33.5(7) . . . . ?
N247 C248 C249 C250 0.2(8) . . . . ?
N252 C248 C249 C250 177.8(5) . . . . ?
C248 C249 C250 C251 0.4(10) . . . . ?
C249 C250 C251 C246 -0.3(11) . . . . ?
N247 C246 C251 C250 -0.4(10) . . . . ?
C244 C246 C251 C250 177.9(7) . . . . ?
C248 N252 C253 O253 3.8(7) . . . . ?
C248 N252 C253 C254 -175.2(4) . . . . ?
C260 N256 C254 C255 129.1(5) . . . . ?
N257 N256 C254 C255 -54.5(6) . . . . ?
C260 N256 C254 C253 -106.6(5) . . . . ?
N257 N256 C254 C253 69.7(6) . . . . ?
O253 C253 C254 N256 -97.9(5) . . . . ?
N252 C253 C254 N256 81.1(5) . . . . ?
O253 C253 C254 C255 24.6(6) . . . . ?
N252 C253 C254 C255 -156.4(4) . . . . ?
N257 N258 C259 C260 0.2(6) . . . . ?
N257 N258 C259 C261 178.9(4) . . . . ?
N257 N256 C260 C259 -0.4(5) . . . . ?
C254 N256 C260 C259 176.3(5) . . . . ?
N258 C259 C260 N256 0.1(5) . . . . ?
C261 C259 C260 N256 -178.5(4) . . . . ?
C263 N262 C261 C266 -0.6(6) . . . . ?
C263 N262 C261 C259 179.9(4) . . . . ?
C260 C259 C261 N262 -8.4(7) . . . . ?
N258 C259 C261 N262 173.1(4) . . . . ?
C260 C259 C261 C266 172.0(5) . . . . ?
N258 C259 C261 C266 -6.4(7) . . . . ?
C261 N262 C263 C264 -0.8(6) . . . . ?
C261 N262 C263 N267 177.2(3) . . . . ?
C268 N267 C263 N262 178.5(3) . . . . ?
C268 N267 C263 C264 -3.6(6) . . . . ?
N262 C263 C264 C265 0.8(7) . . . . ?
N267 C263 C264 C265 -176.9(4) . . . . ?
C263 C264 C265 C266 0.6(8) . . . . ?
C264 C265 C266 C261 -1.8(8) . . . . ?
N262 C261 C266 C265 1.8(7) . . . . ?
C259 C261 C266 C265 -178.7(5) . . . . ?
C263 N267 C268 O268 -5.4(6) . . . . ?
C263 N267 C268 C269 171.4(3) . . . . ?
C275 N271 C269 C270 139.4(4) . . . . ?
N272 N271 C269 C270 -42.8(5) . . . . ?
C275 N271 C269 C268 -99.9(4) . . . . ?
N272 N271 C269 C268 78.0(4) . . . . ?
O268 C268 C269 N271 -49.7(5) . . . . ?
N267 C268 C269 N271 133.4(3) . . . . ?
O268 C268 C269 C270 72.1(5) . . . . ?
N267 C268 C269 C270 -104.8(4) . . . . ?
N272 N273 C274 C275 -0.2(5) . . . . ?
N272 N273 C274 C276 -178.4(4) . . . . ?
N272 N271 C275 C274 0.1(5) . . . . ?
C269 N271 C275 C274 178.1(4) . . . . ?
N273 C274 C275 N271 0.0(5) . . . . ?
C276 C274 C275 N271 178.0(4) . . . . ?
C278 N277 C276 C281 1.3(8) . . . . ?
C278 N277 C276 C274 -177.2(4) . . . . ?
N273 C274 C276 N277 155.2(4) . . . . ?
C275 C274 C276 N277 -22.5(7) . . . . ?
N273 C274 C276 C281 -23.3(7) . . . . ?
C275 C274 C276 C281 158.9(5) . . . . ?
C276 N277 C278 N282 -179.2(5) . . . . ?
C276 N277 C278 C279 -0.4(8) . . . . ?
C283 N282 C278 N277 -156.8(6) . . . . ?
C283 N282 C278 C279 24.4(11) . . . . ?
N277 C278 C279 C280 -1.2(10) . . . . ?
N282 C278 C279 C280 177.6(7) . . . . ?
C278 C279 C280 C281 1.8(11) . . . . ?
C279 C280 C281 C276 -1.0(11) . . . . ?
N277 C276 C281 C280 -0.7(9) . . . . ?
C274 C276 C281 C280 177.8(6) . . . . ?
C278 N282 C283 O283 8.7(13) . . . . ?
C278 N282 C283 C284 -167.3(6) . . . . ?
C290 N286 C284 C285 127.7(7) . . . . ?
N287 N286 C284 C285 -55.2(8) . . . . ?
C290 N286 C284 C283 -108.9(7) . . . . ?
N287 N286 C284 C283 68.2(7) . . . . ?
O283 C283 C284 N286 -98.1(9) . . . . ?
N282 C283 C284 N286 78.0(7) . . . . ?
O283 C283 C284 C285 27.3(11) . . . . ?
N282 C283 C284 C285 -156.6(7) . . . . ?
N287 N288 C289 C290 4.2(8) . . . . ?
N287 N288 C289 C291 -175.8(7) . . . . ?
N287 N286 C290 C289 1.0(7) . . . . ?
C284 N286 C290 C289 178.3(6) . . . . ?
N288 C289 C290 N286 -3.1(7) . . . . ?
C291 C289 C290 N286 176.9(6) . . . . ?
C293 N292 C291 C289 -175.2(7) . . . . ?
C293 N292 C291 C296 -2.2(11) . . . . ?
N288 C289 C291 N292 165.1(6) . . . . ?
C290 C289 C291 N292 -14.9(10) . . . . ?
N288 C289 C291 C296 -7.9(11) . . . . ?
C290 C289 C291 C296 172.0(7) . . . . ?
C291 N292 C293 C294 2.2(12) . . . . ?
C291 N292 C293 N297 179.2(6) . . . . ?
C298 N297 C293 N292 -157.4(8) . . . . ?
C298 N297 C293 C294 19.6(13) . . . . ?
N292 C293 C294 C295 -2.9(14) . . . . ?
N297 C293 C294 C295 -179.6(8) . . . . ?
C293 C294 C295 C296 4.1(17) . . . . ?
C294 C295 C296 C291 -4.1(17) . . . . ?
N292 C291 C296 C295 3.0(13) . . . . ?
C289 C291 C296 C295 175.6(9) . . . . ?
C293 N297 C298 O298 -1.7(14) . . . . ?
C293 N297 C298 C299 177.2(7) . . . . ?
N242 N241 C299 C300 -51.0(8) . . . . ?
C245 N241 C299 C300 128.4(7) . . . . ?
N242 N241 C299 C298 71.7(8) . . . . ?
C245 N241 C299 C298 -108.8(8) . . . . ?
O298 C298 C299 N241 -80.8(10) . . . . ?
N297 C298 C299 N241 100.4(8) . . . . ?
O298 C298 C299 C300 41.7(11) . . . . ?
N297 C298 C299 C300 -137.1(7) . . . . ?
C305 N301 N302 N303 -1.5(4) . . . . ?
C359 N301 N302 N303 -177.0(3) . . . . ?
N301 N302 N303 C304 1.4(4) . . . . ?
C320 N316 N317 N318 0.1(8) . . . . ?
C314 N316 N317 N318 178.2(6) . . . . ?
N316 N317 N318 C319 -0.8(8) . . . . ?
C335 N331 N332 N333 0.2(7) . . . . ?
C329 N331 N332 N333 -174.3(5) . . . . ?
N331 N332 N333 C334 0.1(7) . . . . ?
C350 N346 N347 N348 0.0(6) . . . . ?
C344 N346 N347 N348 178.9(4) . . . . ?
N346 N347 N348 C349 -0.2(6) . . . . ?
N302 N303 C304 C305 -0.9(5) . . . . ?
N302 N303 C304 C306 178.3(4) . . . . ?
N302 N301 C305 C304 0.9(4) . . . . ?
C359 N301 C305 C304 176.0(4) . . . . ?
N303 C304 C305 N301 0.0(4) . . . . ?
C306 C304 C305 N301 -179.2(4) . . . . ?
C308 N307 C306 C311 -1.2(7) . . . . ?
C308 N307 C306 C304 178.0(4) . . . . ?
C305 C304 C306 N307 -16.3(6) . . . . ?
N303 C304 C306 N307 164.6(4) . . . . ?
C305 C304 C306 C311 162.9(5) . . . . ?
N303 C304 C306 C311 -16.2(7) . . . . ?
C306 N307 C308 N312 178.9(4) . . . . ?
C306 N307 C308 C309 0.9(7) . . . . ?
C313 N312 C308 N307 -179.6(5) . . . . ?
C313 N312 C308 C309 -1.6(8) . . . . ?
N307 C308 C309 C310 0.0(8) . . . . ?
N312 C308 C309 C310 -177.7(5) . . . . ?
C308 C309 C310 C311 -0.7(8) . . . . ?
N307 C306 C311 C310 0.6(7) . . . . ?
C304 C306 C311 C310 -178.6(4) . . . . ?
C309 C310 C311 C306 0.4(8) . . . . ?
C308 N312 C313 O313 -6.5(9) . . . . ?
C308 N312 C313 C314 170.7(5) . . . . ?
C320 N316 C314 C315 131.7(6) . . . . ?
N317 N316 C314 C315 -46.1(7) . . . . ?
C320 N316 C314 C313 -107.6(6) . . . . ?
N317 N316 C314 C313 74.7(7) . . . . ?
O313 C313 C314 N316 -42.5(8) . . . . ?
N312 C313 C314 N316 140.2(5) . . . . ?
O313 C313 C314 C315 78.8(7) . . . . ?
N312 C313 C314 C315 -98.5(5) . . . . ?
N317 N318 C319 C320 1.2(8) . . . . ?
N317 N318 C319 C321 -175.5(6) . . . . ?
N317 N316 C320 C319 0.6(7) . . . . ?
C314 N316 C320 C319 -177.2(5) . . . . ?
N318 C319 C320 N316 -1.1(6) . . . . ?
C321 C319 C320 N316 175.1(6) . . . . ?
C323 N322 C321 C326 1.5(7) . . . . ?
C323 N322 C321 C319 -176.1(4) . . . . ?
C320 C319 C321 N322 -16.0(8) . . . . ?
N318 C319 C321 N322 159.9(5) . . . . ?
C320 C319 C321 C326 166.6(6) . . . . ?
N318 C319 C321 C326 -17.6(8) . . . . ?
C321 N322 C323 C324 0.8(7) . . . . ?
C321 N322 C323 N327 -177.5(4) . . . . ?
C328 N327 C323 N322 -164.4(6) . . . . ?
C328 N327 C323 C324 17.4(9) . . . . ?
N322 C323 C324 C325 -3.0(9) . . . . ?
N327 C323 C324 C325 175.1(5) . . . . ?
C323 C324 C325 C326 3.0(10) . . . . ?
C324 C325 C326 C321 -0.9(10) . . . . ?
N322 C321 C326 C325 -1.4(8) . . . . ?
C319 C321 C326 C325 175.9(5) . . . . ?
C323 N327 C328 O328 4.8(12) . . . . ?
C323 N327 C328 C329 -172.6(6) . . . . ?
C335 N331 C329 C328 -97.1(6) . . . . ?
N332 N331 C329 C328 76.4(6) . . . . ?
C335 N331 C329 C330 138.3(6) . . . . ?
N332 N331 C329 C330 -48.2(7) . . . . ?
O328 C328 C329 N331 -95.7(8) . . . . ?
N327 C328 C329 N331 81.7(7) . . . . ?
O328 C328 C329 C330 27.4(11) . . . . ?
N327 C328 C329 C330 -155.1(6) . . . . ?
N332 N333 C334 C335 -0.4(7) . . . . ?
N332 N333 C334 C336 179.9(5) . . . . ?
N332 N331 C335 C334 -0.5(6) . . . . ?
C329 N331 C335 C334 173.6(5) . . . . ?
N333 C334 C335 N331 0.5(6) . . . . ?
C336 C334 C335 N331 -179.8(5) . . . . ?
C338 N337 C336 C341 1.4(8) . . . . ?
C338 N337 C336 C334 178.8(4) . . . . ?
C335 C334 C336 N337 -20.5(8) . . . . ?
N333 C334 C336 N337 159.2(5) . . . . ?
C335 C334 C336 C341 156.8(6) . . . . ?
N333 C334 C336 C341 -23.6(9) . . . . ?
C336 N337 C338 C339 -2.0(7) . . . . ?
C336 N337 C338 N342 177.8(4) . . . . ?
C343 N342 C338 N337 -176.8(4) . . . . ?
C343 N342 C338 C339 3.0(8) . . . . ?
N337 C338 C339 C340 1.9(9) . . . . ?
N342 C338 C339 C340 -177.8(6) . . . . ?
C338 C339 C340 C341 -1.2(11) . . . . ?
C339 C340 C341 C336 0.8(12) . . . . ?
N337 C336 C341 C340 -0.9(10) . . . . ?
C334 C336 C341 C340 -177.9(7) . . . . ?
C338 N342 C343 O343 -5.7(8) . . . . ?
C338 N342 C343 C344 170.7(4) . . . . ?
N347 N346 C344 C345 -44.2(6) . . . . ?
C350 N346 C344 C345 134.5(5) . . . . ?
N347 N346 C344 C343 76.6(5) . . . . ?
C350 N346 C344 C343 -104.8(5) . . . . ?
O343 C343 C344 N346 -37.6(6) . . . . ?
N342 C343 C344 N346 145.8(4) . . . . ?
O343 C343 C344 C345 84.6(6) . . . . ?
N342 C343 C344 C345 -92.0(5) . . . . ?
N347 N348 C349 C350 0.2(5) . . . . ?
N347 N348 C349 C351 -177.2(4) . . . . ?
N347 N346 C350 C349 0.1(5) . . . . ?
C344 N346 C350 C349 -178.7(4) . . . . ?
N348 C349 C350 N346 -0.2(5) . . . . ?
C351 C349 C350 N346 177.0(4) . . . . ?
C353 N352 C351 C356 1.9(5) . . . . ?
C353 N352 C351 C349 -178.8(3) . . . . ?
C350 C349 C351 N352 -20.4(6) . . . . ?
N348 C349 C351 N352 156.4(4) . . . . ?
C350 C349 C351 C356 159.0(4) . . . . ?
N348 C349 C351 C356 -24.2(7) . . . . ?
C351 N352 C353 C354 0.6(5) . . . . ?
C351 N352 C353 N357 -178.4(3) . . . . ?
C358 N357 C353 N352 -164.7(4) . . . . ?
C358 N357 C353 C354 16.3(6) . . . . ?
N352 C353 C354 C355 -2.7(6) . . . . ?
N357 C353 C354 C355 176.2(4) . . . . ?
C353 C354 C355 C356 2.5(6) . . . . ?
C354 C355 C356 C351 -0.2(7) . . . . ?
N352 C351 C356 C355 -2.1(6) . . . . ?
C349 C351 C356 C355 178.6(4) . . . . ?
C353 N357 C358 O358 3.3(7) . . . . ?
C353 N357 C358 C359 -173.7(3) . . . . ?
C305 N301 C359 C360 130.6(4) . . . . ?
N302 N301 C359 C360 -54.7(5) . . . . ?
C305 N301 C359 C358 -105.0(4) . . . . ?
N302 N301 C359 C358 69.7(4) . . . . ?
O358 C358 C359 N301 -90.9(5) . . . . ?
N357 C358 C359 N301 86.2(4) . . . . ?
O358 C358 C359 C360 32.1(6) . . . . ?
N357 C358 C359 C360 -150.8(4) . . . . ?
C365 N361 N362 N363 0.6(5) . . . . ?
C419 N361 N362 N363 -179.0(4) . . . . ?
N361 N362 N363 C364 -0.7(5) . . . . ?
C380 N376 N377 N378 0.7(5) . . . . ?
C374 N376 N377 N378 173.2(4) . . . . ?
N376 N377 N378 C379 -0.6(5) . . . . ?
C395 N391 N392 N393 -1.1(8) . . . . ?
C389 N391 N392 N393 178.4(6) . . . . ?
N391 N392 N393 C394 1.3(8) . . . . ?
C410 N406 N407 N408 0.1(5) . . . . ?
C404 N406 N407 N408 175.0(3) . . . . ?
N406 N407 N408 C409 -0.3(5) . . . . ?
N362 N363 C364 C365 0.4(5) . . . . ?
N362 N363 C364 C366 177.8(4) . . . . ?
N362 N361 C365 C364 -0.4(5) . . . . ?
C419 N361 C365 C364 179.2(4) . . . . ?
N363 C364 C365 N361 0.0(5) . . . . ?
C366 C364 C365 N361 -177.0(5) . . . . ?
C368 N367 C366 C371 -1.1(7) . . . . ?
C368 N367 C366 C364 177.8(4) . . . . ?
C365 C364 C366 N367 19.5(7) . . . . ?
N363 C364 C366 N367 -157.2(4) . . . . ?
C365 C364 C366 C371 -161.6(5) . . . . ?
N363 C364 C366 C371 21.8(7) . . . . ?
C366 N367 C368 N372 179.8(4) . . . . ?
C366 N367 C368 C369 1.1(7) . . . . ?
C373 N372 C368 N367 156.3(5) . . . . ?
C373 N372 C368 C369 -25.0(8) . . . . ?
N367 C368 C369 C370 -0.4(9) . . . . ?
N372 C368 C369 C370 -179.0(6) . . . . ?
C368 C369 C370 C371 -0.3(10) . . . . ?
C369 C370 C371 C366 0.2(9) . . . . ?
N367 C366 C371 C370 0.5(8) . . . . ?
C364 C366 C371 C370 -178.3(5) . . . . ?
C368 N372 C373 O373 -5.7(9) . . . . ?
C368 N372 C373 C374 172.2(5) . . . . ?
C380 N376 C374 C375 -138.6(5) . . . . ?
N377 N376 C374 C375 50.3(6) . . . . ?
C380 N376 C374 C373 98.2(5) . . . . ?
N377 N376 C374 C373 -72.9(5) . . . . ?
O373 C373 C374 N376 93.9(6) . . . . ?
N372 C373 C374 N376 -84.0(5) . . . . ?
O373 C373 C374 C375 -29.3(8) . . . . ?
N372 C373 C374 C375 152.8(5) . . . . ?
N377 N378 C379 C380 0.3(5) . . . . ?
N377 N378 C379 C381 178.9(4) . . . . ?
N377 N376 C380 C379 -0.5(4) . . . . ?
C374 N376 C380 C379 -172.4(4) . . . . ?
N378 C379 C380 N376 0.1(4) . . . . ?
C381 C379 C380 N376 -178.4(4) . . . . ?
C383 N382 C381 C386 0.2(6) . . . . ?
C383 N382 C381 C379 179.6(3) . . . . ?
N378 C379 C381 N382 -165.8(4) . . . . ?
C380 C379 C381 N382 12.5(6) . . . . ?
N378 C379 C381 C386 13.6(6) . . . . ?
C380 C379 C381 C386 -168.2(4) . . . . ?
C381 N382 C383 N387 -175.7(3) . . . . ?
C381 N382 C383 C384 -0.5(6) . . . . ?
C388 N387 C383 N382 -173.0(4) . . . . ?
C388 N387 C383 C384 11.9(7) . . . . ?
N382 C383 C384 C385 -0.5(7) . . . . ?
N387 C383 C384 C385 174.1(5) . . . . ?
C383 C384 C385 C386 1.9(8) . . . . ?
C384 C385 C386 C381 -2.1(8) . . . . ?
N382 C381 C386 C385 1.0(7) . . . . ?
C379 C381 C386 C385 -178.3(4) . . . . ?
C383 N387 C388 O388 11.1(7) . . . . ?
C383 N387 C388 C389 -164.5(4) . . . . ?
C395 N391 C389 C388 98.6(6) . . . . ?
N392 N391 C389 C388 -80.8(7) . . . . ?
C395 N391 C389 C390 -141.0(5) . . . . ?
N392 N391 C389 C390 39.6(7) . . . . ?
O388 C388 C389 N391 40.6(6) . . . . ?
N387 C388 C389 N391 -143.7(4) . . . . ?
O388 C388 C389 C390 -81.0(5) . . . . ?
N387 C388 C389 C390 94.8(5) . . . . ?
N392 N393 C394 C395 -1.0(8) . . . . ?
N392 N393 C394 C396 176.4(6) . . . . ?
N392 N391 C395 C394 0.5(7) . . . . ?
C389 N391 C395 C394 -179.0(5) . . . . ?
N393 C394 C395 N391 0.3(6) . . . . ?
C396 C394 C395 N391 -176.7(6) . . . . ?
C398 N397 C396 C401 -0.4(7) . . . . ?
C398 N397 C396 C394 178.0(4) . . . . ?
N393 C394 C396 N397 -163.9(5) . . . . ?
C395 C394 C396 N397 12.8(9) . . . . ?
N393 C394 C396 C401 14.6(9) . . . . ?
C395 C394 C396 C401 -168.7(6) . . . . ?
C396 N397 C398 N402 -179.2(4) . . . . ?
C396 N397 C398 C399 0.6(7) . . . . ?
C403 N402 C398 N397 163.0(4) . . . . ?
C403 N402 C398 C399 -16.7(7) . . . . ?
N397 C398 C399 C400 0.1(8) . . . . ?
N402 C398 C399 C400 179.8(5) . . . . ?
C398 C399 C400 C401 -0.9(10) . . . . ?
C399 C400 C401 C396 1.0(10) . . . . ?
N397 C396 C401 C400 -0.3(9) . . . . ?
C394 C396 C401 C400 -178.7(6) . . . . ?
C398 N402 C403 O403 -3.1(7) . . . . ?
C398 N402 C403 C404 173.3(4) . . . . ?
C410 N406 C404 C405 -135.0(4) . . . . ?
N407 N406 C404 C405 51.0(5) . . . . ?
C410 N406 C404 C403 102.5(4) . . . . ?
N407 N406 C404 C403 -71.5(5) . . . . ?
O403 C403 C404 N406 90.2(5) . . . . ?
N402 C403 C404 N406 -86.4(4) . . . . ?
O403 C403 C404 C405 -31.7(6) . . . . ?
N402 C403 C404 C405 151.7(4) . . . . ?
N407 N408 C409 C410 0.5(4) . . . . ?
N407 N408 C409 C411 177.8(3) . . . . ?
N407 N406 C410 C409 0.2(4) . . . . ?
C404 N406 C410 C409 -174.2(3) . . . . ?
N408 C409 C410 N406 -0.4(4) . . . . ?
C411 C409 C410 N406 -177.6(3) . . . . ?
C413 N412 C411 C416 -2.1(5) . . . . ?
C413 N412 C411 C409 175.7(3) . . . . ?
N408 C409 C411 N412 -165.3(3) . . . . ?
C410 C409 C411 N412 11.4(5) . . . . ?
N408 C409 C411 C416 12.5(6) . . . . ?
C410 C409 C411 C416 -170.8(4) . . . . ?
C411 N412 C413 C414 2.4(5) . . . . ?
C411 N412 C413 N417 -175.6(3) . . . . ?
C418 N417 C413 N412 175.0(4) . . . . ?
C418 N417 C413 C414 -2.9(6) . . . . ?
N412 C413 C414 C415 -2.2(5) . . . . ?
N417 C413 C414 C415 175.5(3) . . . . ?
C413 C414 C415 C416 1.7(6) . . . . ?
C414 C415 C416 C411 -1.4(6) . . . . ?
N412 C411 C416 C415 1.6(5) . . . . ?
C409 C411 C416 C415 -176.0(3) . . . . ?
C413 N417 C418 O418 8.0(8) . . . . ?
C413 N417 C418 C419 -168.3(4) . . . . ?
C365 N361 C419 C420 -132.9(4) . . . . ?
N362 N361 C419 C420 46.7(5) . . . . ?
C365 N361 C419 C418 105.3(5) . . . . ?
N362 N361 C419 C418 -75.1(5) . . . . ?
O418 C418 C419 N361 56.7(6) . . . . ?
N417 C418 C419 N361 -126.9(4) . . . . ?
O418 C418 C419 C420 -65.4(6) . . . . ?
N417 C418 C419 C420 111.0(4) . . . . ?
C425 N421 N422 N423 -1.0(5) . . . . ?
C479 N421 N422 N423 -178.6(4) . . . . ?
N421 N422 N423 C424 1.2(6) . . . . ?
C440 N436 N437 N438 -0.9(6) . . . . ?
C434 N436 N437 N438 -179.7(4) . . . . ?
N436 N437 N438 C439 0.3(6) . . . . ?
C455 N451 N452 N453 -0.4(5) . . . . ?
C449 N451 N452 N453 175.2(3) . . . . ?
N451 N452 N453 C454 0.5(5) . . . . ?
C470 N466 N467 N468 -0.3(7) . . . . ?
C464 N466 N467 N468 -175.3(5) . . . . ?
N466 N467 N468 C469 1.0(7) . . . . ?
N422 N423 C424 C425 -1.0(6) . . . . ?
N422 N423 C424 C426 177.8(5) . . . . ?
N422 N421 C425 C424 0.4(5) . . . . ?
C479 N421 C425 C424 177.7(4) . . . . ?
N423 C424 C425 N421 0.4(5) . . . . ?
C426 C424 C425 N421 -178.4(5) . . . . ?
C428 N427 C426 C431 -0.1(8) . . . . ?
C428 N427 C426 C424 178.3(5) . . . . ?
N423 C424 C426 N427 -165.5(5) . . . . ?
C425 C424 C426 N427 13.1(8) . . . . ?
N423 C424 C426 C431 12.9(9) . . . . ?
C425 C424 C426 C431 -168.5(6) . . . . ?
C426 N427 C428 C429 1.5(8) . . . . ?
C426 N427 C428 N432 -179.0(4) . . . . ?
C433 N432 C428 N427 173.7(5) . . . . ?
C433 N432 C428 C429 -6.9(10) . . . . ?
N427 C428 C429 C430 -1.6(10) . . . . ?
N432 C428 C429 C430 179.0(6) . . . . ?
C428 C429 C430 C431 0.2(12) . . . . ?
C429 C430 C431 C426 1.1(12) . . . . ?
N427 C426 C431 C430 -1.1(10) . . . . ?
C424 C426 C431 C430 -179.4(6) . . . . ?
C428 N432 C433 O433 4.6(11) . . . . ?
C428 N432 C433 C434 -171.9(5) . . . . ?
C440 N436 C434 C435 -133.3(5) . . . . ?
N437 N436 C434 C435 45.2(6) . . . . ?
C440 N436 C434 C433 105.7(5) . . . . ?
N437 N436 C434 C433 -75.7(6) . . . . ?
O433 C433 C434 N436 48.0(8) . . . . ?
N432 C433 C434 N436 -135.2(5) . . . . ?
O433 C433 C434 C435 -74.7(7) . . . . ?
N432 C433 C434 C435 102.1(6) . . . . ?
N437 N438 C439 C440 0.5(6) . . . . ?
N437 N438 C439 C441 178.0(4) . . . . ?
N437 N436 C440 C439 1.2(5) . . . . ?
C434 N436 C440 C439 179.9(10) . . . . ?
N438 C439 C440 N436 -1.0(5) . . . . ?
C441 C439 C440 N436 -178.3(4) . . . . ?
C443 N442 C441 C446 -1.8(7) . . . . ?
C443 N442 C441 C439 175.9(4) . . . . ?
N438 C439 C441 N442 -164.0(4) . . . . ?
C440 C439 C441 N442 13.0(7) . . . . ?
N438 C439 C441 C446 13.6(7) . . . . ?
C440 C439 C441 C446 -169.4(5) . . . . ?
C441 N442 C443 C444 0.8(6) . . . . ?
C441 N442 C443 N447 -179.8(4) . . . . ?
C448 N447 C443 N442 163.4(4) . . . . ?
C448 N447 C443 C444 -17.2(6) . . . . ?
N442 C443 C444 C445 1.1(8) . . . . ?
N447 C443 C444 C445 -178.2(5) . . . . ?
C443 C444 C445 C446 -2.2(10) . . . . ?
C444 C445 C446 C441 1.3(10) . . . . ?
N442 C441 C446 C445 0.7(9) . . . . ?
C439 C441 C446 C445 -176.8(6) . . . . ?
C443 N447 C448 O448 -3.1(6) . . . . ?
C443 N447 C448 C449 174.6(3) . . . . ?
C455 N451 C449 C450 -136.0(4) . . . . ?
N452 N451 C449 C450 49.3(4) . . . . ?
C455 N451 C449 C448 100.8(4) . . . . ?
N452 N451 C449 C448 -74.0(4) . . . . ?
O448 C448 C449 N451 97.2(4) . . . . ?
N447 C448 C449 N451 -80.6(4) . . . . ?
O448 C448 C449 C450 -25.3(5) . . . . ?
N447 C448 C449 C450 156.9(3) . . . . ?
N452 N453 C454 C455 -0.4(5) . . . . ?
N452 N453 C454 C456 179.1(4) . . . . ?
N452 N451 C455 C454 0.1(4) . . . . ?
C449 N451 C455 C454 -175.0(3) . . . . ?
N453 C454 C455 N451 0.2(4) . . . . ?
C456 C454 C455 N451 -179.4(4) . . . . ?
C458 N457 C456 C461 0.1(7) . . . . ?
C458 N457 C456 C454 179.4(4) . . . . ?
N453 C454 C456 N457 -164.6(4) . . . . ?
C455 C454 C456 N457 14.8(6) . . . . ?
N453 C454 C456 C461 14.7(7) . . . . ?
C455 C454 C456 C461 -165.9(5) . . . . ?
C456 N457 C458 C459 0.5(7) . . . . ?
C456 N457 C458 N462 -175.8(4) . . . . ?
C463 N462 C458 N457 -177.0(5) . . . . ?
C463 N462 C458 C459 6.8(9) . . . . ?
N457 C458 C459 C460 -1.5(9) . . . . ?
N462 C458 C459 C460 174.3(6) . . . . ?
C458 C459 C460 C461 2.0(11) . . . . ?
C459 C460 C461 C456 -1.5(11) . . . . ?
N457 C456 C461 C460 0.4(9) . . . . ?
C454 C456 C461 C460 -178.8(6) . . . . ?
C458 N462 C463 O463 9.6(8) . . . . ?
C458 N462 C463 C464 -167.2(5) . . . . ?
C470 N466 C464 C463 109.6(5) . . . . ?
N467 N466 C464 C463 -76.2(6) . . . . ?
C470 N466 C464 C465 -128.9(5) . . . . ?
N467 N466 C464 C465 45.3(6) . . . . ?
O463 C463 C464 N466 31.6(7) . . . . ?
N462 C463 C464 N466 -151.5(4) . . . . ?
O463 C463 C464 C465 -90.5(6) . . . . ?
N462 C463 C464 C465 86.4(5) . . . . ?
N467 N468 C469 C470 -1.4(7) . . . . ?
N467 N468 C469 C471 175.9(5) . . . . ?
N467 N466 C470 C469 -0.6(6) . . . . ?
C464 N466 C470 C469 174.1(5) . . . . ?
N468 C469 C470 N466 1.1(6) . . . . ?
C471 C469 C470 N466 -175.9(5) . . . . ?
C473 N472 C471 C476 -1.4(6) . . . . ?
C473 N472 C471 C469 176.9(4) . . . . ?
N468 C469 C471 N472 -175.9(5) . . . . ?
C470 C469 C471 N472 0.8(7) . . . . ?
N468 C469 C471 C476 2.4(8) . . . . ?
C470 C469 C471 C476 179.1(5) . . . . ?
C471 N472 C473 N477 -179.8(3) . . . . ?
C471 N472 C473 C474 -0.7(6) . . . . ?
C478 N477 C473 N472 177.7(3) . . . . ?
C478 N477 C473 C474 -1.4(6) . . . . ?
N472 C473 C474 C475 2.0(6) . . . . ?
N477 C473 C474 C475 -179.1(4) . . . . ?
C473 C474 C475 C476 -1.2(6) . . . . ?
C474 C475 C476 C471 -0.7(7) . . . . ?
N472 C471 C476 C475 2.1(7) . . . . ?
C469 C471 C476 C475 -176.0(4) . . . . ?
C473 N477 C478 O478 -4.0(6) . . . . ?
C473 N477 C478 C479 174.6(3) . . . . ?
C425 N421 C479 C480 -121.3(4) . . . . ?
N422 N421 C479 C480 55.9(5) . . . . ?
C425 N421 C479 C478 115.0(4) . . . . ?
N422 N421 C479 C478 -67.9(5) . . . . ?
O478 C478 C479 N421 99.3(4) . . . . ?
N477 C478 C479 N421 -79.4(4) . . . . ?
O478 C478 C479 C480 -23.4(6) . . . . ?
N477 C478 C479 C480 157.9(4) . . . . ?
C490 N481 C482 C483 -55.9(5) . . . . ?
C494 N481 C482 C483 62.5(4) . . . . ?
C486 N481 C482 C483 -176.8(4) . . . . ?
N481 C482 C483 C484 -174.1(4) . . . . ?
C482 C483 C484 C485 -180.0(4) . . . . ?
C490 N481 C486 C487 55.2(4) . . . . ?
C494 N481 C486 C487 -62.9(4) . . . . ?
C482 N481 C486 C487 176.3(3) . . . . ?
N481 C486 C487 C488 170.5(3) . . . . ?
C486 C487 C488 C489 179.1(4) . . . . ?
C494 N481 C490 C491 -178.4(3) . . . . ?
C482 N481 C490 C491 -57.7(4) . . . . ?
C486 N481 C490 C491 61.4(4) . . . . ?
N481 C490 C491 C492 -171.7(3) . . . . ?
C490 C491 C492 C493 73.3(5) . . . . ?
C490 N481 C494 C495 -171.7(4) . . . . ?
C482 N481 C494 C495 67.6(4) . . . . ?
C486 N481 C494 C495 -51.3(5) . . . . ?
N481 C494 C495 C496 -161.1(4) . . . . ?
C494 C495 C496 C497 74.7(6) . . . . ?
C503 N498 C499 C500 178.7(5) . . . . ?
C511 N498 C499 C500 57.6(6) . . . . ?
C507 N498 C499 C500 -60.8(6) . . . . ?
N498 C499 C500 C501 -169.5(6) . . . . ?
C499 C500 C501 C502 -74.2(11) . . . . ?
C511 N498 C503 C504 -61.7(5) . . . . ?
C507 N498 C503 C504 56.7(5) . . . . ?
C499 N498 C503 C504 176.5(4) . . . . ?
N498 C503 C504 C505 -165.6(5) . . . . ?
C503 C504 C505 C506 69.3(8) . . . . ?
C503 N498 C507 C508 55.8(6) . . . . ?
C511 N498 C507 C508 176.6(5) . . . . ?
C499 N498 C507 C508 -62.0(6) . . . . ?
N498 C507 C508 C509 -163.4(5) . . . . ?
C507 C508 C509 C510 175.2(5) . . . . ?
C503 N498 C511 C512 -55.5(5) . . . . ?
C507 N498 C511 C512 -176.5(4) . . . . ?
C499 N498 C511 C512 63.2(5) . . . . ?
N498 C511 C512 C513 -168.9(4) . . . . ?
C511 C512 C513 C514 75.5(6) . . . . ?
C524 N515 C516 C517 -177.1(5) . . . . ?
C520 N515 C516 C517 61.2(6) . . . . ?
C528 N515 C516 C517 -58.4(6) . . . . ?
N515 C516 C517 C518 -168.6(5) . . . . ?
C516 C517 C518 C519 -65.0(7) . . . . ?
C524 N515 C520 C521 -59.8(8) . . . . ?
C516 N515 C520 C521 59.9(7) . . . . ?
C528 N515 C520 C521 -178.1(6) . . . . ?
N515 C520 C521 C522 -100.5(6) . . . . ?
C520 C521 C522 C523 -176.5(5) . . . . ?
C516 N515 C524 C525 -173.3(5) . . . . ?
C520 N515 C524 C525 -51.3(6) . . . . ?
C528 N515 C524 C525 66.3(6) . . . . ?
N515 C524 C525 C526 -171.8(6) . . . . ?
C524 C525 C526 C527 -177.7(9) . . . . ?
C524 N515 C528 C52B 84.8(9) . . . . ?
C516 N515 C528 C52B -33.3(8) . . . . ?
C520 N515 C528 C52B -155.3(8) . . . . ?
C524 N515 C528 C529 37.4(9) . . . . ?
C516 N515 C528 C529 -80.6(8) . . . . ?
C520 N515 C528 C529 157.3(7) . . . . ?
N515 C528 C529 C530 168.6(8) . . . . ?
C528 C529 C530 C531 -71.5(13) . . . . ?
N515 C528 C52B C53B -163.9(9) . . . . ?
C528 C52B C53B C53C 64.3(15) . . . . ?
C541 N532 C533 C534 174.6(4) . . . . ?
C545 N532 C533 C534 -64.3(4) . . . . ?
C537 N532 C533 C534 55.1(4) . . . . ?
N532 C533 C534 C535 176.0(4) . . . . ?
C533 C534 C535 C536 -67.9(5) . . . . ?
C541 N532 C537 C538 -61.0(4) . . . . ?
C533 N532 C537 C538 55.8(4) . . . . ?
C545 N532 C537 C538 177.2(3) . . . . ?
N532 C537 C538 C539 -177.7(4) . . . . ?
C537 C538 C539 C540 176.2(4) . . . . ?
C533 N532 C541 C542 176.2(4) . . . . ?
C545 N532 C541 C542 55.4(5) . . . . ?
C537 N532 C541 C542 -63.9(5) . . . . ?
N532 C541 C542 C543 -173.1(4) . . . . ?
C541 C542 C543 C544 -61.4(6) . . . . ?
C541 N532 C545 C546 56.9(4) . . . . ?
C533 N532 C545 C546 -60.8(4) . . . . ?
C537 N532 C545 C546 177.9(3) . . . . ?
N532 C545 C546 C547 -171.9(4) . . . . ?
C545 C546 C547 C548 178.9(4) . . . . ?
C554 N549 C550 C551 -59.2(5) . . . . ?
C562 N549 C550 C551 59.1(5) . . . . ?
C558 N549 C550 C551 -179.8(4) . . . . ?
N549 C550 C551 C552 153.4(5) . . . . ?
C550 C551 C552 C553 178.7(5) . . . . ?
C562 N549 C554 C555 -170.1(5) . . . . ?
C558 N549 C554 C555 69.1(6) . . . . ?
C550 N549 C554 C555 -49.8(6) . . . . ?
N549 C554 C555 C556 -170.1(6) . . . . ?
C554 C555 C556 C557 -176.1(11) . . . . ?
C554 C555 C556 C55B 91.1(12) . . . . ?
C554 N549 C558 C559 63.9(6) . . . . ?
C562 N549 C558 C559 -54.4(6) . . . . ?
C550 N549 C558 C559 -175.1(5) . . . . ?
N549 C558 C559 C560 -149.8(7) . . . . ?
C558 C559 C560 C561 177.4(7) . . . . ?
C554 N549 C562 C563 -175.1(5) . . . . ?
C558 N549 C562 C563 -54.8(6) . . . . ?
C550 N549 C562 C563 64.3(5) . . . . ?
N549 C562 C563 C564 -179.1(5) . . . . ?
C562 C563 C564 C56B 69.4(11) . . . . ?
C562 C563 C564 C565 -157.6(8) . . . . ?
C579 N566 C567 C568 -71.7(6) . . . . ?
C575 N566 C567 C568 166.3(5) . . . . ?
C571 N566 C567 C568 46.5(6) . . . . ?
N566 C567 C568 C569 160.2(5) . . . . ?
C567 C568 C569 C570 -77.9(7) . . . . ?
C579 N566 C571 C572 -175.5(4) . . . . ?
C575 N566 C571 C572 -53.9(6) . . . . ?
C567 N566 C571 C572 63.2(5) . . . . ?
N566 C571 C572 C573 177.8(5) . . . . ?
C571 C572 C573 C574 72.0(8) . . . . ?
C579 N566 C575 C576 64.2(6) . . . . ?
C571 N566 C575 C576 -54.5(6) . . . . ?
C567 N566 C575 C576 -173.7(5) . . . . ?
N566 C575 C576 C577 173.2(5) . . . . ?
C575 C576 C577 C578 -175.4(6) . . . . ?
C575 N566 C579 C580 55.3(6) . . . . ?
C571 N566 C579 C580 176.3(5) . . . . ?
C567 N566 C579 C580 -63.7(6) . . . . ?
N566 C579 C580 C581 162.1(6) . . . . ?
C579 C580 C581 C582 82.5(9) . . . . ?
C596 N583 C584 C585 -57.3(5) . . . . ?
C588 N583 C584 C585 60.9(5) . . . . ?
C592 N583 C584 C585 -179.0(5) . . . . ?
N583 C584 C585 C586 -168.4(5) . . . . ?
C584 C585 C586 C587 74.9(8) . . . . ?
C584 N583 C588 C589 54.4(5) . . . . ?
C596 N583 C588 C589 175.3(4) . . . . ?
C592 N583 C588 C589 -63.8(5) . . . . ?
N583 C588 C589 C590 174.7(4) . . . . ?
C588 C589 C590 C591 176.5(4) . . . . ?
C584 N583 C592 C593 -179.2(5) . . . . ?
C596 N583 C592 C593 59.0(6) . . . . ?
C588 N583 C592 C593 -59.2(6) . . . . ?
N583 C592 C593 C594 -170.6(7) . . . . ?
C592 C593 C594 C595 -75.6(12) . . . . ?
C584 N583 C596 C597 -59.6(5) . . . . ?
C588 N583 C596 C597 -179.8(4) . . . . ?
C592 N583 C596 C597 59.8(5) . . . . ?
N583 C596 C597 C598 -175.7(4) . . . . ?
C596 C597 C598 C599 179.8(5) . . . . ?
C605 N600 C601 C602 -176.2(5) . . . . ?
C613 N600 C601 C602 61.8(6) . . . . ?
C609 N600 C601 C602 -56.5(6) . . . . ?
N600 C601 C602 C603 -179.4(5) . . . . ?
C601 C602 C603 C604 -63.5(9) . . . . ?
C601 N600 C605 C606 -179.2(6) . . . . ?
C613 N600 C605 C606 -55.9(7) . . . . ?
C609 N600 C605 C606 62.5(7) . . . . ?
N600 C605 C606 C607 -169.9(6) . . . . ?
C605 C606 C607 C608 96.4(11) . . . . ?
C601 N600 C609 C610 -54.5(6) . . . . ?
C605 N600 C609 C610 60.6(6) . . . . ?
C613 N600 C609 C610 -177.5(5) . . . . ?
N600 C609 C610 C611 -175.0(5) . . . . ?
C609 C610 C611 C612 -179.6(5) . . . . ?
C601 N600 C613 C614 60.8(7) . . . . ?
C605 N600 C613 C614 -57.0(7) . . . . ?
C609 N600 C613 C614 -178.8(5) . . . . ?
N600 C613 C614 C615 -175.5(6) . . . . ?
C613 C614 C615 C616 177.4(6) . . . . ?
C626 N617 C618 C619 -56.8(5) . . . . ?
C630 N617 C618 C619 -175.3(4) . . . . ?
C622 N617 C618 C619 64.0(5) . . . . ?
N617 C618 C619 C620 -175.9(4) . . . . ?
C618 C619 C620 C621 178.5(5) . . . . ?
C626 N617 C622 C623 -73.0(7) . . . . ?
C630 N617 C622 C623 47.9(7) . . . . ?
C618 N617 C622 C623 166.2(6) . . . . ?
N617 C622 C623 C624 167.7(6) . . . . ?
C622 C623 C624 C625 -81.8(9) . . . . ?
C630 N617 C626 C627 65.3(6) . . . . ?
C622 N617 C626 C627 -172.3(5) . . . . ?
C618 N617 C626 C627 -52.5(5) . . . . ?
N617 C626 C627 C628 173.8(5) . . . . ?
C626 C627 C628 C62B 80.1(12) . . . . ?
C626 C627 C628 C629 -59.1(9) . . . . ?
C626 N617 C630 C631 178.9(5) . . . . ?
C622 N617 C630 C631 57.2(6) . . . . ?
C618 N617 C630 C631 -61.8(6) . . . . ?
N617 C630 C631 C632 -165.0(6) . . . . ?
C630 C631 C632 C633 -173.6(8) . . . . ?
C647 N634 C635 C636 60.2(7) . . . . ?
C643 N634 C635 C636 -179.2(6) . . . . ?
C639 N634 C635 C636 -58.5(7) . . . . ?
N634 C635 C636 C637 -172.6(5) . . . . ?
C635 C636 C637 C638 -177.3(6) . . . . ?
C647 N634 C639 C640 63.7(5) . . . . ?
C643 N634 C639 C640 -56.7(6) . . . . ?
C635 N634 C639 C640 -175.5(4) . . . . ?
N634 C639 C640 C641 -175.9(4) . . . . ?
C639 C640 C641 C642 178.0(5) . . . . ?
C647 N634 C643 C644 -174.6(6) . . . . ?
C635 N634 C643 C644 63.8(9) . . . . ?
C639 N634 C643 C644 -55.3(8) . . . . ?
N634 C643 C644 C64B -167.2(9) . . . . ?
N634 C643 C644 C645 -132.0(7) . . . . ?
C643 C644 C645 C646 179.5(8) . . . . ?
C643 C644 C64B C646 107.8(15) . . . . ?
C643 N634 C647 C648 -66.6(6) . . . . ?
C635 N634 C647 C648 53.1(6) . . . . ?
C639 N634 C647 C648 172.1(5) . . . . ?
N634 C647 C648 C649 170.5(5) . . . . ?
C647 C648 C649 C650 -166.8(6) . . . . ?
C664 N651 C652 C653 60.7(6) . . . . ?
C660 N651 C652 C653 -176.8(5) . . . . ?
C656 N651 C652 C653 -56.0(7) . . . . ?
N651 C652 C653 C654 176.9(5) . . . . ?
C652 C653 C654 C655 -64.4(7) . . . . ?
C652 N651 C656 C657 -56.2(7) . . . . ?
C664 N651 C656 C657 -175.7(6) . . . . ?
C660 N651 C656 C657 62.3(7) . . . . ?
N651 C656 C657 C658 167.2(6) . . . . ?
C656 C657 C658 C659 174.6(8) . . . . ?
C652 N651 C660 C661 176.3(5) . . . . ?
C664 N651 C660 C661 -62.2(6) . . . . ?
C656 N651 C660 C661 56.0(7) . . . . ?
N651 C660 C661 C662 167.7(5) . . . . ?
C660 C661 C662 C663 174.1(6) . . . . ?
C652 N651 C664 C665 66.0(6) . . . . ?
C660 N651 C664 C665 -53.6(6) . . . . ?
C656 N651 C664 C665 -174.8(5) . . . . ?
N651 C664 C665 C666 -161.4(5) . . . . ?
C664 C665 C666 C667 72.3(7) . . . . ?
C677 N668 C669 C670 -174.2(5) . . . . ?
C681 N668 C669 C670 -55.3(6) . . . . ?
C673 N668 C669 C670 63.3(6) . . . . ?
N668 C669 C670 C671 176.9(5) . . . . ?
C669 C670 C671 C672 -179.4(6) . . . . ?
C669 N668 C673 C674 179.9(5) . . . . ?
C677 N668 C673 C674 57.5(7) . . . . ?
C681 N668 C673 C674 -60.0(6) . . . . ?
N668 C673 C674 C675 -170.0(6) . . . . ?
C673 C674 C675 C676 -178.2(11) . . . . ?
C669 N668 C677 C678 -68.9(7) . . . . ?
C681 N668 C677 C678 170.1(6) . . . . ?
C673 N668 C677 C678 51.7(7) . . . . ?
N668 C677 C678 C679 176.6(6) . . . . ?
C677 C678 C679 C680 71.9(9) . . . . ?
C669 N668 C681 C682 -52.5(6) . . . . ?
C677 N668 C681 C682 68.9(6) . . . . ?
C673 N668 C681 C682 -170.8(5) . . . . ?
N668 C681 C682 C683 -162.9(5) . . . . ?
C681 C682 C683 C684 -177.6(6) . . . . ?
C694 N685 C686 C687 -178.0(13) . . . . ?
C690 N685 C686 C687 42.8(17) . . . . ?
C698 N685 C686 C687 -68.9(16) . . . . ?
N685 C686 C687 C688 -155.0(15) . . . . ?
C686 C687 C688 C689 62(3) . . . . ?
C694 N685 C690 C691 -74.9(15) . . . . ?
C686 N685 C690 C691 60.0(14) . . . . ?
C698 N685 C690 C691 174.7(12) . . . . ?
N685 C690 C691 C692 171.9(12) . . . . ?
C690 C691 C692 C693 73.1(19) . . . . ?
C690 N685 C694 C695 -30.8(18) . . . . ?
C686 N685 C694 C695 -169.7(12) . . . . ?
C698 N685 C694 C695 78.7(15) . . . . ?
N685 C694 C695 C696 169.9(12) . . . . ?
C694 C695 C696 C697 -176.3(12) . . . . ?
C694 N685 C698 C699 68.1(19) . . . . ?
C690 N685 C698 C699 -169.0(16) . . . . ?
C686 N685 C698 C699 -45.3(19) . . . . ?
N685 C698 C699 C700 166.1(13) . . . . ?
C698 C699 C700 C701 82(2) . . . . ?
C698 C699 C700 C70B 158.5(19) . . . . ?
O703 C703 C704 C705 80.1(9) . . . . ?
C702 C703 C704 C705 -98.3(9) . . . . ?
C703 C704 C705 O705 54.9(7) . . . . ?
C703 C704 C705 C706 -58.7(9) . . . . ?
C703 C704 C705 C707 178.0(6) . . . . ?
O709 C709 C710 C711 -10.3(9) . . . . ?
C708 C709 C710 C711 168.1(6) . . . . ?
C709 C710 C711 O711 -177.3(5) . . . . ?
C709 C710 C711 C713 -64.1(8) . . . . ?
C709 C710 C711 C712 63.6(7) . . . . ?
O715 C715 C716 C717 -69.4(14) . . . . ?
C714 C715 C716 C717 100.8(11) . . . . ?
C715 C716 C717 C719 170.7(9) . . . . ?
C715 C716 C717 O717 51.7(12) . . . . ?
C715 C716 C717 C718 -64.0(11) . . . . ?
O721 C721 C722 C723 114.2(7) . . . . ?
C720 C721 C722 C723 -66.7(8) . . . . ?
C721 C722 C723 O723 71.4(7) . . . . ?
C721 C722 C723 C724 -172.4(7) . . . . ?
C721 C722 C723 C725 -45.2(8) . . . . ?
O727 C727 C728 C729 110.5(8) . . . . ?
C726 C727 C728 C729 -69.5(11) . . . . ?
C727 C728 C729 O729 66.7(8) . . . . ?
C727 C728 C729 C730 -53.9(9) . . . . ?
C727 C728 C729 C731 -176.6(7) . . . . ?
O733 C733 C734 C735 14.3(12) . . . . ?
C732 C733 C734 C735 -169.4(8) . . . . ?
C733 C734 C735 C736 58.9(11) . . . . ?
C733 C734 C735 O735 176.6(7) . . . . ?
C733 C734 C735 C737 -69.4(11) . . . . ?
O739 C739 C740 C741 72.9(10) . . . . ?
C738 C739 C740 C741 -101.7(9) . . . . ?
C739 C740 C741 O741 49.8(8) . . . . ?
C739 C740 C741 C743 -66.4(9) . . . . ?
C739 C740 C741 C742 165.9(6) . . . . ?
O745 C745 C746 C747 5.9(18) . . . . ?
C744 C745 C746 C747 -176.9(12) . . . . ?
C745 C746 C747 O747 178.7(10) . . . . ?
C745 C746 C747 C748 64.8(15) . . . . ?
C745 C746 C747 C749 -64.8(13) . . . . ?
O751 C751 C752 C753 -74.7(13) . . . . ?
C750 C751 C752 C753 109.5(11) . . . . ?
C751 C752 C753 C755 60.8(12) . . . . ?
C751 C752 C753 O753 -55.5(11) . . . . ?
C751 C752 C753 C754 -171.7(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O15 0.844(19) 1.67(2) 2.512(3) 173(5) .
O7 H7 O9 0.864(19) 1.67(2) 2.528(3) 170(5) .
O8 H8 O6 0.838(19) 1.69(2) 2.525(3) 175(5) .
O12 H12O O3 0.840(19) 1.69(2) 2.519(3) 168(5) .
O18 H18 O30 0.831(19) 1.70(2) 2.528(3) 175(5) .
O22 H22 O23 0.820(19) 1.74(2) 2.554(3) 175(5) .
O24 H24O O21 0.838(19) 1.69(2) 2.530(3) 178(5) .
O29 H29O O17 0.838(19) 1.73(2) 2.546(3) 164(5) .
O33 H33 O45 0.868(19) 1.65(2) 2.516(3) 173(5) .
O37 H37 O40 0.853(19) 1.65(2) 2.493(4) 168(5) .
O39 H39O O36 0.88(2) 1.66(2) 2.534(4) 172(6) .
O44 H44O O32 0.864(19) 1.68(2) 2.540(3) 176(5) .
O46 H46 O57 0.835(19) 1.69(2) 2.518(3) 169(5) .
O51 H51 O55 0.834(19) 1.70(2) 2.528(3) 170(5) .
O53 H53 O52 0.840(19) 1.72(2) 2.541(3) 167(5) .
O59 H59O O47 0.825(19) 1.70(2) 2.515(3) 170(5) .
N12 H12 O14 0.896(19) 1.94(2) 2.799(4) 160(4) .
N27 H27 O10 0.893(19) 1.96(2) 2.839(4) 167(4) .
N42 H42 O5 0.908(19) 1.88(2) 2.780(4) 172(4) .
N57 H57 O2 0.915(19) 1.90(2) 2.803(3) 168(4) .
N72 H72 O14 0.921(19) 1.93(2) 2.830(4) 166(4) .
N87 H87 O2 0.904(19) 1.90(2) 2.777(3) 164(4) .
N102 H102 O5 0.897(19) 1.92(2) 2.814(4) 174(4) .
N117 H117 O10 0.899(19) 1.84(2) 2.739(4) 173(5) .
N132 H132 O20 0.899(19) 1.90(2) 2.798(4) 176(5) .
N147 H147 O25 0.912(19) 1.85(2) 2.758(4) 171(4) .
N162 H162 O27 0.901(19) 1.90(2) 2.794(5) 174(5) .
N177 H177 O16 0.893(19) 1.97(2) 2.834(4) 163(4) .
N192 H192 O20 0.921(19) 1.83(2) 2.726(4) 164(4) .
N207 H207 O16 0.886(19) 1.97(2) 2.847(3) 172(4) .
N222 H222 O27 0.917(17) 1.925(17) 2.797(5) 158(4) .
N237 H237 O25 0.92(2) 1.91(2) 2.819(5) 169(6) .
N252 H252 O35 0.91(2) 1.86(3) 2.711(4) 155(5) .
N267 H267 O31 0.902(19) 1.90(2) 2.805(3) 176(4) .
N282 H282 O42 0.89(2) 1.88(2) 2.761(5) 171(6) .
N297 H297 O38 0.92(2) 1.86(3) 2.748(6) 163(7) .
N312 H312 O35 0.93(2) 1.94(2) 2.857(4) 172(5) .
N327 H327 O38 0.92(2) 1.87(2) 2.779(5) 171(6) .
N342 H342 O42 0.893(19) 1.91(2) 2.792(5) 171(5) .
N357 H357 O31 0.899(19) 1.95(2) 2.798(4) 157(4) .
N372 H372 O60 0.91(2) 1.86(2) 2.745(5) 166(5) .
N387 H387 O54 0.903(19) 1.91(2) 2.810(4) 177(5) .
N402 H402 O50 0.882(19) 1.93(2) 2.799(4) 167(4) .
N417 H417 O48 0.908(19) 1.90(2) 2.799(3) 173(4) .
N432 H432 O60 0.90(2) 1.92(2) 2.820(5) 174(5) .
N447 H447 O48 0.910(19) 1.89(2) 2.778(4) 165(4) .
N462 H462 O50 0.904(19) 1.92(2) 2.809(4) 168(5) .
N477 H477 O54 0.897(19) 1.93(2) 2.784(3) 159(4) .
O705 H705 O759 0.858(10) 1.956(17) 2.791(7) 164(6) .
O711 H711 N63 0.860(19) 2.139(19) 2.968(6) 162(7) .
O717 H717 N33 0.889(19) 2.129(19) 2.950(6) 153(5) .
O723 H723 N198 0.87(2) 1.99(3) 2.849(5) 168(9) .
O729 H729 N258 0.861(16) 2.028(16) 2.877(5) 169(7) .
O735 H735 O729 0.8402(11) 2.135(17) 2.936(9) 159(5) .
O741 H741 N363 0.863(10) 2.181(19) 2.991(7) 156(5) .
O747 H747 O373 0.8401(18) 1.978(16) 2.808(10) 169(9) .
O753 H753 N272 0.8403(11) 2.57(3) 3.292(6) 144(5) .
O753 H753 N273 0.8403(11) 2.077(12) 2.907(6) 170(6) .
O759 H75V N78 0.866(19) 2.047(19) 2.865(6) 157(6) .

_refine_diff_density_max         0.873
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.061



# start Validation Reply Form
_vrf_PLAT015_2_DHPP              
;
PROBLEM: No _shelx_hkl_file record in SHELXL20xy CIF ....     Please Do ! 
RESPONSE: The CIF file with hkl record is too large for the checkcif to handle.
After several attempts to run checkcif for hkl included CIF with several
computers and we gave up. The checkcif was not working either, if we ran it
without hkl in the CIF and with separate FCF file. 
;
_vrf_PLAT410_2_DHPP              
;
PROBLEM: Short Intra H...H Contact   H51O   ..  H52Z    .       1.89 Ang.  
RESPONSE: It was hard to refine the H-atoms for disordered moieties in this
very large data such way that they do not end up too close to each other. We
were able to solve many such problems but unfortunately not all.
;
_vrf_PLAT420_2_DHPP              
;
PROBLEM: D-H Without Acceptor       O759   --  H75U   ...     Please Check 
RESPONSE: The reliable acceptor for the second hydrogen bond donated by water
molecule was not found due to high disorder in the structure. 
;
# end Validation Reply Form

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-rac-2_DHPP-2_2
_database_code_depnum_ccdc_archive 'CCDC 1555957'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'3(C40 H36 N20 O4), 6(C16 H36 N), 3(H2 O7 P2), 4(C2 H6 O S), 1.61O'
_chemical_formula_sum            'C224 H354 N66 O38.61 P6 S4'
_chemical_formula_weight         4903.61

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'
P P 0.2955 0.4335 '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'

_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                   28.2322(3)
_cell_length_b                   28.4659(3)
_cell_length_c                   39.1611(5)
_cell_angle_alpha                72.4310(10)
_cell_angle_beta                 82.4440(10)
_cell_angle_gamma                60.3890(10)
_cell_volume                     26079.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    117645
_cell_measurement_theta_min      3.5070
_cell_measurement_theta_max      68.9080

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             10492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.330
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3953
_diffrn_reflns_number            453951
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         3.365
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             94326
_reflns_number_gt                72636
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    SHELXL-2016/6
_computing_publication_material  SHELXL-2016/6
_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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         94326
_refine_ls_number_parameters     6486
_refine_ls_number_restraints     2100
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.1161
_refine_ls_wR_factor_ref         0.3926
_refine_ls_wR_factor_gt          0.3604
_refine_ls_goodness_of_fit_ref   1.671
_refine_ls_restrained_S_all      1.732
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 1.04049(4) 0.09611(4) 0.77433(3) 0.0344(2) Uani 1 1 d . . . . .
P2 P 0.99711(4) 0.03610(4) 0.83487(3) 0.0336(2) Uani 1 1 d . . . . .
O1 O 1.06896(13) 0.12747(13) 0.77664(9) 0.0439(7) Uani 1 1 d . . . . .
O2 O 1.07012(13) 0.04973(12) 0.75637(9) 0.0416(7) Uani 1 1 d . . . . .
O3 O 0.98357(13) 0.13997(12) 0.75580(8) 0.0400(7) Uani 1 1 d . . . . .
H3O H 0.972993 0.124332 0.745851 0.060 Uiso 1 1 calc R U . . .
O4 O 1.02858(14) 0.07079(12) 0.81495(8) 0.0423(7) Uani 1 1 d . . . . .
O5 O 1.00350(14) 0.02897(12) 0.87368(8) 0.0423(7) Uani 1 1 d . . . . .
O6 O 1.03076(12) -0.02264(11) 0.82718(8) 0.0375(6) Uani 1 1 d . . . . .
H6O H 1.012838 -0.025564 0.813183 0.056 Uiso 1 1 calc R U . . .
O7 O 0.94095(13) 0.06596(12) 0.81934(9) 0.0422(7) Uani 1 1 d . . . . .
P3 P 0.93346(4) -0.00738(4) 0.76487(3) 0.0316(2) Uani 1 1 d . . . . .
P4 P 0.97508(5) 0.05453(4) 0.70469(3) 0.0353(2) Uani 1 1 d . . . . .
O8 O 0.90137(12) -0.03473(12) 0.76156(9) 0.0410(7) Uani 1 1 d . . . . .
O9 O 0.89498(12) 0.04499(12) 0.77922(8) 0.0390(6) Uani 1 1 d . . . . .
H9O H 0.913422 0.050369 0.791296 0.058 Uiso 1 1 calc R U . . .
O10 O 0.98535(12) -0.04325(11) 0.78621(8) 0.0380(6) Uani 1 1 d . . . . .
O11 O 0.94572(13) 0.01726(13) 0.72398(8) 0.0403(7) Uani 1 1 d . . . . .
O12 O 0.97096(14) 0.06001(12) 0.66576(8) 0.0421(7) Uani 1 1 d . . . . .
O14 O 0.94942(13) 0.10727(12) 0.71574(9) 0.0440(7) Uani 1 1 d . . . . .
O15 O 1.03611(12) 0.01706(12) 0.71698(8) 0.0384(6) Uani 1 1 d . . . . .
H15O H 1.041843 0.026664 0.733641 0.058 Uiso 1 1 calc R U . . .
P5 P 0.65430(4) 0.63021(4) 0.76574(3) 0.0371(2) Uani 1 1 d . . . . .
P6 P 0.62534(6) 0.66965(7) 0.83257(5) 0.0361(5) Uani 0.773(4) 1 d D . P A 1
P6B P 0.60769(18) 0.70132(18) 0.81344(13) 0.0275(13) Uani 0.227(4) 1 d D . P A
2
O16 O 0.68545(12) 0.56978(12) 0.76636(8) 0.0368(6) Uani 1 1 d . . . . .
O17 O 0.69008(13) 0.65840(14) 0.74880(10) 0.0466(7) Uani 1 1 d . . . . .
H17O H 0.671393 0.689002 0.733639 0.070 Uiso 1 1 calc R U . . .
O18 O 0.59861(12) 0.66349(12) 0.74834(10) 0.0454(7) Uani 1 1 d . . . . .
O19 O 0.64993(15) 0.62787(17) 0.80755(10) 0.0561(9) Uani 1 1 d D . . . .
O20 O 0.56284(15) 0.70180(17) 0.82418(12) 0.0407(9) Uani 0.773(4) 1 d D . P A 1
H20O H 0.554431 0.733210 0.809370 0.061 Uiso 0.773(4) 1 calc R U P A 1
O21 O 0.64815(16) 0.70955(18) 0.82121(14) 0.0405(9) Uani 0.773(4) 1 d D . P A 1
O22 O 0.63582(17) 0.63335(18) 0.87049(10) 0.0424(10) Uani 0.773(4) 1 d D . P A
1
O20B O 0.5497(4) 0.7350(5) 0.7996(4) 0.037(3) Uani 0.227(4) 1 d D . P A 2
O21B O 0.6409(4) 0.7324(5) 0.7993(4) 0.029(3) Uani 0.227(4) 1 d D . P A 2
H21P H 0.619909 0.767272 0.794357 0.044 Uiso 0.227(4) 1 calc R U P A 2
O22B O 0.6148(5) 0.6777(5) 0.8542(3) 0.033(3) Uani 0.227(4) 1 d D . P A 2
P7 P 0.55072(9) 0.83868(9) 0.76541(5) 0.0368(4) Uani 0.773(4) 1 d D . P A 1
P7B P 0.5297(2) 0.8674(2) 0.75111(14) 0.0265(12) Uani 0.227(4) 1 d D . P A 2
P8 P 0.58155(5) 0.79768(5) 0.69980(3) 0.0381(2) Uani 1 1 d . . . . .
O23 O 0.52397(17) 0.89858(17) 0.76634(12) 0.0430(10) Uani 0.773(4) 1 d D . P A
1
O24 O 0.6109(2) 0.8092(2) 0.77933(12) 0.0403(9) Uani 0.773(4) 1 d D . P A 1
H24O H 0.623320 0.774154 0.785560 0.060 Uiso 0.773(4) 1 calc R U P A 1
O25 O 0.52363(17) 0.80437(19) 0.78402(12) 0.0421(10) Uani 0.773(4) 1 d D . P A
1
O23B O 0.4995(5) 0.9290(4) 0.7449(3) 0.032(3) Uani 0.227(4) 1 d D . P A 2
O24B O 0.5835(6) 0.8384(5) 0.7703(4) 0.032(3) Uani 0.227(4) 1 d D . P A 2
O25B O 0.4966(5) 0.8383(5) 0.7697(3) 0.037(3) Uani 0.227(4) 1 d D . P A 2
H25P H 0.516699 0.803324 0.774745 0.055 Uiso 0.227(4) 1 calc DR U P A 2
O26 O 0.55316(16) 0.84436(16) 0.72169(11) 0.0583(9) Uani 1 1 d D . . . .
O27 O 0.56942(13) 0.83119(12) 0.66122(9) 0.0438(7) Uani 1 1 d . . . . .
O29 O 0.63993(13) 0.76088(14) 0.71126(8) 0.0438(7) Uani 1 1 d . . . . .
O30 O 0.54993(12) 0.76365(12) 0.70946(8) 0.0364(6) Uani 1 1 d . . . . .
H30O H 0.570006 0.731089 0.722214 0.055 Uiso 1 1 calc R U . . .
P9 P 0.30812(5) 0.45408(4) 0.69715(3) 0.0347(2) Uani 1 1 d D . . . .
P10 P 0.39654(4) 0.38986(4) 0.75352(2) 0.0282(2) Uani 1 1 d D . . . .
O31 O 0.3295(6) 0.4595(6) 0.6601(3) 0.052(7) Uani 0.607(7) 1 d D . P B 1
O32 O 0.2608(3) 0.4367(3) 0.69770(17) 0.0339(13) Uani 0.607(7) 1 d D . P B 1
H32O H 0.239697 0.445200 0.714676 0.051 Uiso 0.607(7) 1 calc R U P B 1
O31B O 0.3292(7) 0.4586(8) 0.6602(3) 0.039(9) Uani 0.393(7) 1 d D . P B 2
O32B O 0.2826(5) 0.4202(3) 0.7107(3) 0.039(2) Uani 0.393(7) 1 d D . P B 2
H32P H 0.286310 0.408509 0.733122 0.058 Uiso 0.393(7) 1 calc R U P B 2
O33 O 0.28258(13) 0.50874(11) 0.70767(8) 0.0386(6) Uani 1 1 d D . . . .
O34 O 0.34728(19) 0.40268(17) 0.72776(11) 0.0301(12) Uani 0.607(7) 1 d D . P B
1
O34B O 0.3725(3) 0.4180(3) 0.71510(16) 0.035(2) Uani 0.393(7) 1 d D . P B 2
O35 O 0.44392(19) 0.3864(2) 0.73059(15) 0.0324(12) Uani 0.607(7) 1 d D . P B 1
O36 O 0.4023(3) 0.3401(2) 0.78243(14) 0.0327(12) Uani 0.607(7) 1 d D . P B 1
O35B O 0.4591(3) 0.3575(3) 0.7506(2) 0.0313(18) Uani 0.393(7) 1 d D . P B 2
O36B O 0.3801(4) 0.3426(3) 0.7716(2) 0.0297(18) Uani 0.393(7) 1 d D . P B 2
O37 O 0.37359(13) 0.43918(16) 0.76983(10) 0.0518(9) Uani 1 1 d . . . . .
H37O H 0.349915 0.437523 0.784839 0.078 Uiso 1 1 calc R U . . .
P11 P 0.27305(4) 0.41500(4) 0.82680(2) 0.0292(2) Uani 1 1 d D . . . .
P12 P 0.18537(4) 0.48883(4) 0.76991(2) 0.0282(2) Uani 1 1 d D . . . .
O38 O 0.25189(12) 0.40948(12) 0.86379(8) 0.0373(6) Uani 1 1 d . . . . .
O39 O 0.31311(18) 0.35694(15) 0.82124(10) 0.0621(11) Uani 1 1 d . . . . .
H39O H 0.338928 0.358734 0.808592 0.093 Uiso 1 1 calc R U . . .
O40 O 0.29979(12) 0.45237(11) 0.81710(7) 0.0341(6) Uani 1 1 d . . . . .
O41 O 0.23273(19) 0.43219(17) 0.79540(12) 0.0247(11) Uani 0.607(7) 1 d D . P B
1
O41B O 0.2097(3) 0.4547(4) 0.8092(2) 0.039(2) Uani 0.393(7) 1 d D . P B 2
O42 O 0.13758(18) 0.51539(18) 0.79269(13) 0.0282(11) Uani 0.607(7) 1 d . . P B
1
O44 O 0.1775(2) 0.4728(2) 0.73984(12) 0.0265(11) Uani 0.607(7) 1 d . . P B 1
O42B O 0.1251(3) 0.5149(3) 0.7716(3) 0.040(2) Uani 0.393(7) 1 d . . P B 2
O44B O 0.2011(4) 0.4407(5) 0.7498(2) 0.038(2) Uani 0.393(7) 1 d . . P B 2
O45 O 0.21057(12) 0.52833(12) 0.75495(9) 0.0422(7) Uani 1 1 d . . . . .
H45 H 0.239124 0.512336 0.743985 0.063 Uiso 1 1 calc R U . . .
O13 O 1.20632(16) 0.16669(17) 0.80017(11) 0.0589(9) Uani 1 1 d . . . . .
O28 O 1.1007(2) -0.17134(15) 0.93256(12) 0.0742(12) Uani 1 1 d . . . . .
O43 O 0.86389(15) -0.16973(13) 0.74044(9) 0.0491(8) Uani 1 1 d . . . . .
O58 O 1.1484(2) -0.0150(2) 0.61326(12) 0.0745(12) Uani 1 1 d . . . . .
N1 N 1.1267(2) 0.0740(2) 0.64211(12) 0.0661(14) Uani 1 1 d . . . . .
N2 N 1.1629(3) 0.0810(3) 0.61798(15) 0.086(2) Uani 1 1 d . . . . .
N3 N 1.1951(3) 0.0874(3) 0.63473(16) 0.087(2) Uani 1 1 d . . . . .
N7 N 1.17867(18) 0.10593(18) 0.72383(12) 0.0505(10) Uani 1 1 d . . . . .
N12 N 1.16532(17) 0.13182(16) 0.77562(11) 0.0449(9) Uani 1 1 d . . . . .
H12 H 1.138337 0.123930 0.778591 0.054 Uiso 1 1 calc R U . . .
N16 N 1.15394(16) 0.10281(17) 0.85796(11) 0.0441(8) Uani 1 1 d . . . . .
N17 N 1.19636(18) 0.08693(19) 0.87898(12) 0.0525(10) Uani 1 1 d . . . . .
N18 N 1.21024(19) 0.0351(2) 0.89919(13) 0.0569(11) Uani 1 1 d . . . . .
N22 N 1.13463(19) -0.03755(16) 0.90317(11) 0.0501(10) Uani 1 1 d . . . . .
N27 N 1.0833(2) -0.07998(16) 0.91160(11) 0.0523(11) Uani 1 1 d . . . . .
H27 H 1.057707 -0.045817 0.901359 0.063 Uiso 1 1 calc R U . . .
N31 N 0.9986(2) -0.13834(17) 0.90506(10) 0.0583(12) Uani 1 1 d . . . . .
N32 N 1.0008(3) -0.1845(2) 0.92926(11) 0.0759(17) Uani 1 1 d . . . . .
N33 N 0.9922(3) -0.2125(2) 0.91177(11) 0.0677(15) Uani 1 1 d . . . . .
N37 N 0.94540(17) -0.16353(15) 0.81970(9) 0.0400(8) Uani 1 1 d . . . . .
N42 N 0.90301(16) -0.13394(14) 0.76551(10) 0.0385(8) Uani 1 1 d . . . . .
H42 H 0.906373 -0.103781 0.762340 0.046 Uiso 1 1 calc R U . . .
N46 N 0.89639(15) -0.08996(14) 0.68158(10) 0.0371(8) Uani 1 1 d . . . . .
N47 N 0.90164(17) -0.12007(15) 0.65900(10) 0.0433(9) Uani 1 1 d . . . . .
N48 N 0.94606(17) -0.12787(15) 0.64107(10) 0.0430(9) Uani 1 1 d . . . . .
N52 N 1.02453(17) -0.06001(16) 0.64216(10) 0.0429(8) Uani 1 1 d . . . . .
N57 N 1.0673(2) -0.00899(19) 0.63678(11) 0.0519(10) Uani 1 1 d . . . . .
H57 H 1.038312 0.011198 0.647733 0.062 Uiso 1 1 calc R U . . .
C4 C 1.1808(3) 0.0845(3) 0.66972(16) 0.0620(15) Uani 1 1 d . . . . .
C5 C 1.1355(2) 0.0767(2) 0.67421(14) 0.0542(13) Uani 1 1 d . . . . .
H5 H 1.115038 0.073891 0.695319 0.065 Uiso 1 1 calc R U . . .
C6 C 1.2058(2) 0.0967(2) 0.69369(16) 0.0582(14) Uani 1 1 d . . . . .
C8 C 1.1978(2) 0.12127(19) 0.74549(14) 0.0460(11) Uani 1 1 d . . . . .
C9 C 1.2451(2) 0.1272(2) 0.73853(15) 0.0525(12) Uani 1 1 d . . . . .
H9 H 1.257631 0.138591 0.754335 0.063 Uiso 1 1 calc R U . . .
C10 C 1.2725(2) 0.1158(2) 0.70759(17) 0.0604(14) Uani 1 1 d . . . . .
H10 H 1.304908 0.118699 0.701991 0.072 Uiso 1 1 calc R U . . .
C11 C 1.2533(2) 0.1002(3) 0.68501(18) 0.0624(14) Uani 1 1 d . . . . .
H11 H 1.272067 0.092096 0.663827 0.075 Uiso 1 1 calc R U . . .
C13 C 1.1713(2) 0.15287(18) 0.80050(14) 0.0457(10) Uani 1 1 d . . . . .
C14 C 1.1310(2) 0.15727(18) 0.83086(14) 0.0440(10) Uani 1 1 d . . . . .
H14 H 1.095968 0.164953 0.821338 0.053 Uiso 1 1 calc R U . . .
C15 C 1.1199(2) 0.2041(2) 0.84669(17) 0.0577(13) Uani 1 1 d . . . . .
H15A H 1.104619 0.239995 0.828041 0.087 Uiso 1 1 calc R U . . .
H15B H 1.093878 0.205699 0.866093 0.087 Uiso 1 1 calc R U . . .
H15C H 1.154018 0.196883 0.856170 0.087 Uiso 1 1 calc R U . . .
C19 C 1.1767(2) 0.0189(2) 0.89047(13) 0.0477(11) Uani 1 1 d . . . . .
C20 C 1.1407(2) 0.06133(19) 0.86424(13) 0.0467(11) Uani 1 1 d . . . . .
H20 H 1.112750 0.061657 0.852929 0.056 Uiso 1 1 calc R U . . .
C21 C 1.1801(2) -0.0367(2) 0.90749(13) 0.0512(12) Uani 1 1 d . . . . .
C23 C 1.1336(2) -0.0856(2) 0.91723(13) 0.0501(12) Uani 1 1 d . . . . .
C24 C 1.1776(3) -0.1347(2) 0.93636(14) 0.0615(15) Uani 1 1 d . . . . .
H24 H 1.175536 -0.168398 0.946504 0.074 Uiso 1 1 calc R U . . .
C25 C 1.2239(3) -0.1323(2) 0.93993(16) 0.0655(15) Uani 1 1 d . . . . .
H25 H 1.254787 -0.165074 0.952398 0.079 Uiso 1 1 calc R U . . .
C26 C 1.2263(3) -0.0829(2) 0.92565(16) 0.0624(14) Uani 1 1 d . . . . .
H26 H 1.258051 -0.080694 0.928146 0.075 Uiso 1 1 calc R U . . .
C28 C 1.0689(3) -0.1213(2) 0.92012(14) 0.0546(13) Uani 1 1 d . . . . .
C29 C 1.0084(3) -0.0992(2) 0.91640(13) 0.0567(14) Uani 1 1 d . . . . .
H29 H 0.992651 -0.062148 0.897806 0.068 Uiso 1 1 calc R U . . .
C30 C 0.9804(3) -0.0910(2) 0.95232(14) 0.0576(13) Uani 1 1 d . . . . .
H30A H 0.987198 -0.064791 0.959697 0.086 Uiso 1 1 calc R U . . .
H30B H 0.941086 -0.075614 0.949412 0.086 Uiso 1 1 calc R U . . .
H30C H 0.995175 -0.127204 0.970657 0.086 Uiso 1 1 calc R U . . .
C34 C 0.9835(2) -0.1832(2) 0.87651(12) 0.0504(12) Uani 1 1 d . . . . .
C35 C 0.9874(2) -0.13559(19) 0.87192(12) 0.0471(11) Uani 1 1 d . . . . .
H35 H 0.983114 -0.107154 0.850318 0.057 Uiso 1 1 calc R U . . .
C36 C 0.9692(2) -0.20264(19) 0.85067(12) 0.0443(10) Uani 1 1 d . . . . .
C38 C 0.92837(19) -0.17822(17) 0.79645(11) 0.0385(9) Uani 1 1 d . . . . .
C39 C 0.9337(2) -0.23171(19) 0.80276(14) 0.0508(12) Uani 1 1 d . . . . .
H39 H 0.920542 -0.240631 0.785811 0.061 Uiso 1 1 calc R U . . .
C40 C 0.9587(3) -0.27102(19) 0.83443(14) 0.0556(13) Uani 1 1 d . . . . .
H40 H 0.963677 -0.307979 0.839374 0.067 Uiso 1 1 calc R U . . .
C41 C 0.9765(3) -0.2569(2) 0.85892(14) 0.0532(12) Uani 1 1 d . . . . .
H41 H 0.993355 -0.283511 0.880954 0.064 Uiso 1 1 calc R U . . .
C43 C 0.87418(18) -0.13297(17) 0.74029(12) 0.0373(9) Uani 1 1 d . . . . .
C44 C 0.85456(18) -0.07906(17) 0.70881(12) 0.0390(9) Uani 1 1 d . . . . .
H44 H 0.850253 -0.047416 0.717327 0.047 Uiso 1 1 calc R U . . .
C45 C 0.8004(2) -0.0637(2) 0.69333(17) 0.0561(13) Uani 1 1 d . . . . .
H45A H 0.772713 -0.056502 0.711814 0.084 Uiso 1 1 calc R U . . .
H45B H 0.789140 -0.029908 0.673046 0.084 Uiso 1 1 calc R U . . .
H45C H 0.804569 -0.094847 0.685155 0.084 Uiso 1 1 calc R U . . .
C49 C 0.96955(19) -0.10289(17) 0.65177(12) 0.0394(9) Uani 1 1 d . . . . .
C50 C 0.93818(18) -0.07855(17) 0.67792(12) 0.0378(9) Uani 1 1 d . . . . .
H50 H 0.944502 -0.058330 0.690524 0.045 Uiso 1 1 calc R U . . .
C51 C 1.0201(2) -0.10296(19) 0.63796(12) 0.0445(10) Uani 1 1 d . . . . .
C53 C 1.0703(2) -0.0573(2) 0.63151(12) 0.0460(10) Uani 1 1 d . . . . .
C54 C 1.1130(2) -0.0958(2) 0.61691(15) 0.0563(12) Uani 1 1 d . . . . .
H54 H 1.144863 -0.092371 0.609706 0.068 Uiso 1 1 calc R U . . .
C55 C 1.1080(3) -0.1402(2) 0.61301(17) 0.0636(14) Uani 1 1 d . . . . .
H55 H 1.136898 -0.168048 0.603236 0.076 Uiso 1 1 calc DR U . . .
C56 C 1.0610(2) -0.1436(2) 0.62335(15) 0.0546(12) Uani 1 1 d . . . . .
H56 H 1.056839 -0.173373 0.620492 0.065 Uiso 1 1 calc R U . . .
C58 C 1.1039(2) 0.0094(2) 0.62683(13) 0.0542(12) Uani 1 1 d . . . . .
C59 C 1.0827(3) 0.0682(3) 0.63150(15) 0.0633(15) Uani 1 1 d . . . . .
H59 H 1.054988 0.073730 0.650743 0.076 Uiso 1 1 calc R U . . .
C60 C 1.0555(4) 0.1115(3) 0.59711(18) 0.083(2) Uani 1 1 d . . . . .
H60A H 1.026152 0.106631 0.590615 0.124 Uiso 1 1 calc R U . . .
H60B H 1.040330 0.149145 0.600248 0.124 Uiso 1 1 calc R U . . .
H60C H 1.082327 0.106871 0.578038 0.124 Uiso 1 1 calc R U . . .
O73 O 0.9655(2) 0.0738(3) 0.98468(13) 0.0966(17) Uani 1 1 d . U . . .
O88 O 1.0160(2) 0.31832(17) 0.71453(14) 0.0778(13) Uani 1 1 d . . . . .
O103 O 0.9201(6) 0.1217(6) 0.5498(3) 0.079(3) Uani 0.5 1 d D U P C 1
O10B O 0.8913(6) 0.1357(6) 0.5514(3) 0.082(3) Uani 0.5 1 d D U P C 2
O118 O 0.7323(2) 0.0066(4) 0.82212(17) 0.124(2) Uani 1 1 d . U . . .
N61 N 0.8210(2) -0.0256(2) 0.86964(13) 0.0591(11) Uani 1 1 d . . . . .
N62 N 0.7861(2) -0.0306(2) 0.89608(14) 0.0683(13) Uani 1 1 d . . . . .
N63 N 0.7892(2) -0.0082(2) 0.91972(14) 0.0684(13) Uani 1 1 d . . . . .
N67 N 0.88319(18) 0.04265(17) 0.92241(10) 0.0489(9) Uani 1 1 d . . . . .
N72 N 0.94564(19) 0.06557(17) 0.93255(11) 0.0516(10) Uani 1 1 d . . . . .
H72 H 0.957330 0.063404 0.910827 0.062 Uiso 1 1 calc R U . . .
N76 N 1.01707(19) 0.1253(2) 0.91702(13) 0.0582(11) Uani 1 1 d . . . . .
N77 N 1.0053(2) 0.1650(3) 0.93429(16) 0.0736(15) Uani 1 1 d . . . . .
N78 N 0.9911(2) 0.2121(2) 0.90993(17) 0.0689(14) Uani 1 1 d . . . . .
N82 N 0.99720(17) 0.23100(18) 0.81429(13) 0.0523(10) Uani 1 1 d . . . . .
N87 N 1.00838(18) 0.24497(16) 0.75389(13) 0.0522(10) Uani 1 1 d . . . . .
H87 H 1.014709 0.210513 0.756592 0.063 Uiso 1 1 calc R U . . .
N91 N 1.0089(2) 0.25351(18) 0.66841(13) 0.0572(11) Uani 1 1 d . . . . .
N92 N 0.9942(3) 0.3038(2) 0.64342(16) 0.0736(15) Uani 1 1 d . . . . .
N93 N 0.9604(3) 0.3091(2) 0.62095(15) 0.0783(16) Uani 1 1 d . . . . .
N97 N 0.9294(3) 0.2022(2) 0.61595(12) 0.0684(13) Uani 1 1 d . U . . .
N102 N 0.9116(3) 0.1374(2) 0.60562(12) 0.0686(14) Uani 1 1 d . U . . .
H102 H 0.918581 0.118647 0.628393 0.082 Uiso 1 1 calc R U . . .
N106 N 0.8574(2) 0.06742(18) 0.61931(14) 0.0645(14) Uani 1 1 d . . . . .
N107 N 0.8095(3) 0.0929(2) 0.60005(18) 0.085(2) Uani 1 1 d . . . . .
N108 N 0.7696(3) 0.1018(2) 0.6224(2) 0.087(2) Uani 1 1 d . . . . .
N112 N 0.78522(18) 0.05408(19) 0.71829(16) 0.0636(12) Uani 1 1 d . U . . .
N117 N 0.79342(19) 0.0189(2) 0.77910(16) 0.0642(12) Uani 1 1 d . U . . .
H117 H 0.828531 0.006665 0.775645 0.077 Uiso 1 1 calc R U . . .
C64 C 0.8256(2) 0.0116(2) 0.90873(14) 0.0539(12) Uani 1 1 d . . . . .
C65 C 0.8466(2) -0.0004(2) 0.87678(14) 0.0523(12) Uani 1 1 d . . . . .
H65 H 0.873329 0.007512 0.862847 0.063 Uiso 1 1 calc R U . . .
C66 C 0.8383(2) 0.0381(2) 0.93024(13) 0.0528(12) Uani 1 1 d . . . . .
C68 C 0.8965(2) 0.0660(2) 0.94167(13) 0.0508(12) Uani 1 1 d . . . . .
C69 C 0.8628(3) 0.0894(3) 0.96803(16) 0.0664(15) Uani 1 1 d . . . . .
H69 H 0.871412 0.108723 0.980094 0.080 Uiso 1 1 calc R U . . .
C70 C 0.8173(3) 0.0838(3) 0.97587(18) 0.081(2) Uani 1 1 d . . . . .
H70 H 0.793889 0.098921 0.993918 0.097 Uiso 1 1 calc R U . . .
C71 C 0.8048(3) 0.0565(3) 0.95804(18) 0.0782(19) Uani 1 1 d . . . . .
H71 H 0.774287 0.050342 0.964448 0.094 Uiso 1 1 calc R U . . .
C73 C 0.9777(3) 0.0682(3) 0.95457(15) 0.0644(15) Uani 1 1 d . U . . .
C74 C 1.0296(2) 0.0671(3) 0.93765(15) 0.0603(14) Uani 1 1 d . . . . .
H74 H 1.041753 0.043812 0.920370 0.072 Uiso 1 1 calc R U . . .
C75 C 1.0751(3) 0.0410(3) 0.96505(17) 0.0744(18) Uani 1 1 d . . . . .
H75A H 1.082153 0.002753 0.978056 0.112 Uiso 1 1 calc R U . . .
H75B H 1.108202 0.039586 0.952845 0.112 Uiso 1 1 calc R U . . .
H75C H 1.064457 0.063628 0.981981 0.112 Uiso 1 1 calc R U . . .
C79 C 0.9930(2) 0.2042(2) 0.87700(16) 0.0562(13) Uani 1 1 d . . . . .
C80 C 1.0099(2) 0.1480(2) 0.88191(15) 0.0530(12) Uani 1 1 d . . . . .
H80 H 1.015164 0.129593 0.864041 0.064 Uiso 1 1 calc R U . . .
C81 C 0.9770(2) 0.2490(2) 0.84355(17) 0.0552(13) Uani 1 1 d . . . . .
C83 C 0.9840(2) 0.2687(2) 0.78267(17) 0.0538(13) Uani 1 1 d . . . . .
C84 C 0.9485(2) 0.3265(2) 0.77730(19) 0.0593(15) Uani 1 1 d . . . . .
H84 H 0.938976 0.352106 0.754061 0.071 Uiso 1 1 calc R U . . .
C85 C 0.9287(2) 0.3435(2) 0.8077(2) 0.0676(18) Uani 1 1 d . . . . .
H85 H 0.904420 0.382184 0.805615 0.081 Uiso 1 1 calc R U . . .
C86 C 0.9430(2) 0.3057(2) 0.8416(2) 0.0620(16) Uani 1 1 d . . . . .
H86 H 0.930184 0.318015 0.862618 0.074 Uiso 1 1 calc R U . . .
C88 C 1.0229(2) 0.2707(2) 0.72243(17) 0.0584(14) Uani 1 1 d . . . . .
C89 C 1.0492(2) 0.2345(2) 0.69630(17) 0.0593(13) Uani 1 1 d . . . . .
H89 H 1.060048 0.194511 0.709583 0.071 Uiso 1 1 calc R U . . .
C90 C 1.0997(3) 0.2382(3) 0.6800(2) 0.0729(17) Uani 1 1 d . . . . .
H90A H 1.126054 0.225274 0.699180 0.109 Uiso 1 1 calc R U . . .
H90B H 1.116128 0.214433 0.663615 0.109 Uiso 1 1 calc R U . . .
H90C H 1.089434 0.277238 0.666865 0.109 Uiso 1 1 calc R U . . .
C94 C 0.9536(3) 0.2623(2) 0.63111(16) 0.0680(16) Uani 1 1 d . . . . .
C95 C 0.9849(2) 0.2272(2) 0.66110(15) 0.0561(13) Uani 1 1 d . . . . .
H95 H 0.988843 0.191301 0.674146 0.067 Uiso 1 1 calc R U . . .
C96 C 0.9221(4) 0.2543(3) 0.60914(17) 0.0800(18) Uani 1 1 d . U . . .
C98 C 0.9030(4) 0.1923(3) 0.59597(17) 0.0793(17) Uani 1 1 d . U . . .
C99 C 0.8671(4) 0.2339(3) 0.5681(2) 0.097(2) Uani 1 1 d . U . . .
H99 H 0.847619 0.225868 0.554683 0.117 Uiso 1 1 calc R U . . .
C100 C 0.8612(4) 0.2868(3) 0.5607(2) 0.104(2) Uani 1 1 d . U . . .
H100 H 0.840257 0.315222 0.540345 0.125 Uiso 1 1 calc R U . . .
C101 C 0.8857(4) 0.2990(3) 0.5828(2) 0.101(2) Uani 1 1 d . U . . .
H101 H 0.877832 0.336495 0.580045 0.122 Uiso 1 1 calc R U . . .
C103 C 0.9102(4) 0.1106(3) 0.58289(16) 0.0791(17) Uani 1 1 d D U . . .
C104 C 0.9101(3) 0.0545(2) 0.60221(15) 0.0682(15) Uani 1 1 d . U . . .
H104 H 0.939257 0.032688 0.621339 0.082 Uiso 1 1 calc R U . . .
C105 C 0.9217(4) 0.0193(3) 0.57671(17) 0.0769(18) Uani 1 1 d . U . . .
H10A H 0.957162 0.011454 0.565755 0.115 Uiso 1 1 calc R U . . .
H10B H 0.922205 -0.016153 0.589967 0.115 Uiso 1 1 calc R U . . .
H10C H 0.893194 0.039925 0.557947 0.115 Uiso 1 1 calc R U . . .
C109 C 0.7896(3) 0.0825(2) 0.6563(2) 0.0687(19) Uani 1 1 d . . . . .
C110 C 0.8461(2) 0.06057(19) 0.65471(15) 0.0537(13) Uani 1 1 d . . . . .
H110 H 0.871143 0.044372 0.674179 0.064 Uiso 1 1 calc R U . . .
C111 C 0.7575(2) 0.0876(2) 0.6878(2) 0.0672(15) Uani 1 1 d . U . . .
C113 C 0.7590(2) 0.0576(2) 0.7495(2) 0.0647(14) Uani 1 1 d . U . . .
C114 C 0.7048(2) 0.0953(3) 0.7516(3) 0.0783(17) Uani 1 1 d . U . . .
H114 H 0.687792 0.097263 0.774072 0.094 Uiso 1 1 calc R U . . .
C115 C 0.6767(3) 0.1292(3) 0.7207(3) 0.086(2) Uani 1 1 d . U . . .
H115 H 0.639308 0.155755 0.721471 0.103 Uiso 1 1 calc R U . . .
C116 C 0.7014(3) 0.1262(2) 0.6876(3) 0.0834(19) Uani 1 1 d . U . . .
H116 H 0.681263 0.149176 0.665757 0.100 Uiso 1 1 calc R U . . .
C118 C 0.7791(3) -0.0026(4) 0.8131(2) 0.0835(17) Uani 1 1 d . U . . .
C119 C 0.8256(3) -0.0454(3) 0.8384(2) 0.0755(16) Uani 1 1 d . U . . .
H119 H 0.860727 -0.051092 0.826243 0.091 Uiso 1 1 calc R U . . .
C120 C 0.8241(3) -0.1016(4) 0.8505(3) 0.094(2) Uani 1 1 d . U . . .
H12A H 0.827208 -0.114894 0.829573 0.141 Uiso 1 1 calc R U . . .
H12B H 0.854557 -0.129517 0.867279 0.141 Uiso 1 1 calc R U . . .
H12C H 0.789629 -0.095886 0.862362 0.141 Uiso 1 1 calc R U . . .
O133 O 0.72557(13) 0.37885(12) 0.78401(9) 0.0430(7) Uani 1 1 d . . . . .
O148 O 0.45334(17) 0.6994(2) 0.91578(12) 0.0720(11) Uani 1 1 d . U . . .
O163 O 0.3821(2) 1.0986(2) 0.74726(16) 0.0898(16) Uani 1 1 d . . . . .
O178 O 0.45904(18) 0.78521(17) 0.60929(12) 0.0688(11) Uani 1 1 d . . . . .
N121 N 0.56096(18) 0.69091(16) 0.63448(10) 0.0453(9) Uani 1 1 d . . . . .
N122 N 0.5505(2) 0.67138(17) 0.61034(11) 0.0535(11) Uani 1 1 d . . . . .
N123 N 0.5621(2) 0.61908(17) 0.62649(10) 0.0524(10) Uani 1 1 d . . . . .
N127 N 0.63065(17) 0.53585(16) 0.71273(10) 0.0420(8) Uani 1 1 d . . . . .
N132 N 0.68412(16) 0.47468(15) 0.76232(10) 0.0409(8) Uani 1 1 d . . . . .
H132 H 0.681842 0.504878 0.765776 0.049 Uiso 1 1 calc R U . . .
N136 N 0.69845(14) 0.43678(14) 0.84517(9) 0.0357(7) Uani 1 1 d . . . . .
N137 N 0.69226(17) 0.39274(16) 0.86603(10) 0.0463(9) Uani 1 1 d . . . . .
N138 N 0.64914(18) 0.41302(18) 0.88500(10) 0.0501(10) Uani 1 1 d . . . . .
N142 N 0.57770(19) 0.5542(2) 0.89100(14) 0.0632(12) Uani 1 1 d . . . . .
N147 N 0.5380(2) 0.6400(3) 0.89959(18) 0.0792(15) Uani 1 1 d . U . . .
H147 H 0.570373 0.637051 0.893887 0.095 Uiso 1 1 calc R U . . .
N151 N 0.4743(3) 0.7873(3) 0.8959(2) 0.089(2) Uani 1 1 d . . . . .
N152 N 0.4407(3) 0.8061(3) 0.92168(19) 0.0911(19) Uani 1 1 d . . . . .
N153 N 0.4054(3) 0.8580(4) 0.90768(18) 0.095(2) Uani 1 1 d . . . . .
N157 N 0.4140(2) 0.9425(3) 0.82014(16) 0.0764(14) Uani 1 1 d . U . . .
N162 N 0.4243(2) 1.0019(3) 0.76949(16) 0.0699(14) Uani 1 1 d . . . . .
H162 H 0.451522 0.971309 0.765024 0.084 Uiso 1 1 calc R U . . .
N166 N 0.4324(2) 1.03897(18) 0.68608(14) 0.0565(11) Uani 1 1 d . . . . .
N167 N 0.3938(2) 1.0840(2) 0.66402(16) 0.0711(15) Uani 1 1 d . . . . .
N168 N 0.3741(2) 1.06660(18) 0.64324(14) 0.0631(13) Uani 1 1 d . . . . .
N172 N 0.43862(17) 0.92312(16) 0.63954(10) 0.0436(8) Uani 1 1 d . . . . .
N177 N 0.48321(17) 0.83680(15) 0.63133(10) 0.0439(8) Uani 1 1 d . . . . .
H177 H 0.510984 0.835127 0.640555 0.053 Uiso 1 1 calc R U . . .
C124 C 0.5802(2) 0.6050(2) 0.66082(13) 0.0471(11) Uani 1 1 d . . . . .
C125 C 0.5793(2) 0.65135(19) 0.66576(12) 0.0437(10) Uani 1 1 d . . . . .
H125 H 0.589487 0.654540 0.686783 0.052 Uiso 1 1 calc R U . . .
C126 C 0.6009(2) 0.5483(2) 0.68427(13) 0.0497(11) Uani 1 1 d . . . . .
C128 C 0.6542(2) 0.4826(2) 0.73337(12) 0.0443(10) Uani 1 1 d . . . . .
C129 C 0.6498(3) 0.4394(3) 0.72650(14) 0.0684(18) Uani 1 1 d . . . . .
H129 H 0.668210 0.401865 0.741213 0.082 Uiso 1 1 calc R U . . .
C130 C 0.6179(4) 0.4533(3) 0.69769(17) 0.088(3) Uani 1 1 d . . . . .
H130 H 0.613813 0.425192 0.692235 0.105 Uiso 1 1 calc R U . . .
C131 C 0.5913(4) 0.5092(3) 0.67625(16) 0.081(2) Uani 1 1 d . . . . .
H131 H 0.567555 0.519888 0.656987 0.098 Uiso 1 1 calc R U . . .
C133 C 0.71649(17) 0.42429(17) 0.78566(11) 0.0353(8) Uani 1 1 d . . . . .
C134 C 0.73967(17) 0.42932(16) 0.81718(12) 0.0356(9) Uani 1 1 d . . . . .
H134 H 0.745072 0.463171 0.809106 0.043 Uiso 1 1 calc R U . . .
C135 C 0.7931(2) 0.37783(19) 0.83087(16) 0.0507(12) Uani 1 1 d . . . . .
H13A H 0.819874 0.373772 0.811772 0.076 Uiso 1 1 calc R U . . .
H13B H 0.806306 0.381622 0.851299 0.076 Uiso 1 1 calc R U . . .
H13C H 0.787995 0.344559 0.838455 0.076 Uiso 1 1 calc R U . . .
C139 C 0.6277(2) 0.4691(2) 0.87658(13) 0.0481(11) Uani 1 1 d . . . . .
C140 C 0.65863(18) 0.48526(19) 0.85056(12) 0.0411(9) Uani 1 1 d . . . . .
H140 H 0.653040 0.522210 0.839100 0.049 Uiso 1 1 calc R U . . .
C141 C 0.5788(2) 0.5068(3) 0.89148(14) 0.0553(12) Uani 1 1 d . . . . .
C143 C 0.5322(3) 0.5939(3) 0.9013(2) 0.0719(18) Uani 1 1 d . . . . .
C144 C 0.4871(3) 0.5874(4) 0.9126(2) 0.084(2) Uani 1 1 d . . . . .
H144 H 0.455170 0.616492 0.919454 0.101 Uiso 1 1 calc R U . . .
C145 C 0.4895(3) 0.5373(3) 0.9137(2) 0.0805(19) Uani 1 1 d . . . . .
H145 H 0.459137 0.531336 0.921729 0.097 Uiso 1 1 calc R U . . .
C146 C 0.5355(3) 0.4963(3) 0.90328(17) 0.0671(15) Uani 1 1 d . . . . .
H146 H 0.537810 0.461558 0.904101 0.081 Uiso 1 1 calc R U . . .
C148 C 0.4991(3) 0.6892(3) 0.9058(2) 0.0809(17) Uani 1 1 d . U . . .
C149 C 0.5201(3) 0.7312(3) 0.9027(2) 0.090(2) Uani 1 1 d . U . . .
H149 H 0.545138 0.729413 0.881961 0.108 Uiso 1 1 calc R U . . .
C150 C 0.5504(3) 0.7169(4) 0.9357(3) 0.101(3) Uani 1 1 d . U . . .
H15D H 0.581228 0.678766 0.939835 0.151 Uiso 1 1 calc R U . . .
H15E H 0.563882 0.743622 0.932914 0.151 Uiso 1 1 calc R U . . .
H15F H 0.526064 0.718947 0.956149 0.151 Uiso 1 1 calc R U . . .
C154 C 0.4166(3) 0.8742(4) 0.8723(2) 0.084(2) Uani 1 1 d . . . . .
C155 C 0.4601(3) 0.8279(4) 0.8650(3) 0.092(3) Uani 1 1 d . . . . .
H155 H 0.476973 0.825051 0.842470 0.111 Uiso 1 1 calc R U . . .
C156 C 0.3885(3) 0.9305(4) 0.8502(2) 0.0800(17) Uani 1 1 d . U . . .
C158 C 0.3933(3) 0.9933(4) 0.80048(19) 0.0773(17) Uani 1 1 d . U . . .
C159 C 0.3436(3) 1.0425(4) 0.8064(2) 0.094(2) Uani 1 1 d . U . . .
H159 H 0.330266 1.079673 0.791111 0.113 Uiso 1 1 calc R U . . .
C160 C 0.3182(3) 1.0264(5) 0.8382(2) 0.103(2) Uani 1 1 d . U . . .
H160 H 0.284833 1.054375 0.844662 0.123 Uiso 1 1 calc R U . . .
C161 C 0.3391(3) 0.9738(5) 0.8593(2) 0.103(2) Uani 1 1 d . U . . .
H161 H 0.320977 0.965231 0.880577 0.123 Uiso 1 1 calc R U . . .
C163 C 0.4169(3) 1.0508(3) 0.7464(2) 0.0754(18) Uani 1 1 d . U . . .
C164 C 0.4576(3) 1.0439(3) 0.7150(2) 0.0741(16) Uani 1 1 d . U . . .
H164 H 0.492750 1.008623 0.723209 0.089 Uiso 1 1 calc R U . . .
C165 C 0.4684(3) 1.0938(3) 0.7021(3) 0.091(2) Uani 1 1 d . U . . .
H16A H 0.485018 1.095864 0.721659 0.137 Uiso 1 1 calc R U . . .
H16B H 0.493226 1.089058 0.681878 0.137 Uiso 1 1 calc R U . . .
H16C H 0.433961 1.128457 0.694428 0.137 Uiso 1 1 calc R U . . .
C169 C 0.4031(2) 1.00875(19) 0.65389(15) 0.0514(12) Uani 1 1 d . . . . .
C170 C 0.4398(2) 0.9919(2) 0.68070(14) 0.0499(11) Uani 1 1 d . . . . .
H170 H 0.465102 0.954467 0.692806 0.060 Uiso 1 1 calc R U . . .
C171 C 0.3936(2) 0.97326(19) 0.63862(12) 0.0446(10) Uani 1 1 d . . . . .
C173 C 0.4334(2) 0.88597(19) 0.62871(12) 0.0441(10) Uani 1 1 d . . . . .
C174 C 0.3838(2) 0.8960(2) 0.61618(13) 0.0515(11) Uani 1 1 d . . . . .
H174 H 0.381346 0.868711 0.608361 0.062 Uiso 1 1 calc R U . . .
C175 C 0.3389(2) 0.9473(2) 0.61583(14) 0.0582(13) Uani 1 1 d . . . . .
H175 H 0.304416 0.955368 0.608243 0.070 Uiso 1 1 calc R U . . .
C176 C 0.3435(2) 0.9866(2) 0.62626(13) 0.0546(12) Uani 1 1 d . . . . .
H176 H 0.312771 1.022402 0.625068 0.065 Uiso 1 1 calc R U . . .
C178 C 0.4931(2) 0.79115(19) 0.62104(13) 0.0452(10) Uani 1 1 d . . . . .
C179 C 0.5536(2) 0.74786(19) 0.62471(12) 0.0456(10) Uani 1 1 d . . . . .
H179 H 0.570248 0.751627 0.644051 0.055 Uiso 1 1 calc R U . . .
C180 C 0.5821(3) 0.7591(2) 0.58956(14) 0.0559(12) Uani 1 1 d . . . . .
H18A H 0.576820 0.797403 0.583307 0.084 Uiso 1 1 calc R U . . .
H18B H 0.621145 0.732192 0.592421 0.084 Uiso 1 1 calc R U . . .
H18C H 0.566603 0.754793 0.570442 0.084 Uiso 1 1 calc R U . . .
O193 O 0.7332(2) 0.4923(2) 0.98371(13) 0.0861(14) Uani 1 1 d . . . . .
O208 O 0.84228(17) 0.5092(2) 0.69236(11) 0.0751(12) Uani 1 1 d . . . . .
O223 O 0.6080(2) 0.9479(2) 0.55925(13) 0.0982(18) Uani 1 1 d . . . . .
O238 O 0.6556(2) 0.8947(2) 0.83896(14) 0.0817(13) Uani 1 1 d . . . . .
N181 N 0.6125(4) 0.8306(4) 0.87947(17) 0.103(2) Uani 1 1 d . . . . .
N182 N 0.6155(4) 0.8460(4) 0.90771(19) 0.123(3) Uani 1 1 d . . . . .
N183 N 0.6464(4) 0.7997(4) 0.9323(2) 0.118(3) Uani 1 1 d . . . . .
N187 N 0.6866(3) 0.6610(3) 0.93173(15) 0.0736(13) Uani 1 1 d . U . . .
N192 N 0.7037(2) 0.5717(2) 0.93713(13) 0.0648(12) Uani 1 1 d . . . . .
H192 H 0.687255 0.585522 0.916062 0.078 Uiso 1 1 calc R U . . .
N196 N 0.7641(2) 0.4738(2) 0.90533(12) 0.0633(13) Uani 1 1 d . . . . .
N197 N 0.8138(3) 0.4372(2) 0.91885(14) 0.0756(15) Uani 1 1 d . . . . .
N198 N 0.8510(3) 0.4351(2) 0.89319(13) 0.0724(15) Uani 1 1 d . . . . .
N202 N 0.81260(15) 0.50031(14) 0.79958(10) 0.0381(8) Uani 1 1 d . . . . .
N207 N 0.79028(16) 0.53198(15) 0.74036(10) 0.0412(8) Uani 1 1 d . . . . .
H207 H 0.756232 0.548420 0.747028 0.049 Uiso 1 1 calc R U . . .
N211 N 0.74459(18) 0.60351(18) 0.65388(11) 0.0526(10) Uani 1 1 d . . . . .
N212 N 0.7713(2) 0.5924(2) 0.62389(13) 0.0690(14) Uani 1 1 d . . . . .
N213 N 0.7683(2) 0.6406(2) 0.60334(14) 0.0689(14) Uani 1 1 d . . . . .
N217 N 0.68242(18) 0.77913(18) 0.61134(10) 0.0475(9) Uani 1 1 d . . . . .
N222 N 0.62056(19) 0.87213(17) 0.60546(10) 0.0490(10) Uani 1 1 d . . . . .
H222 H 0.604917 0.860177 0.624474 0.059 Uiso 1 1 calc R U . . .
N226 N 0.55613(18) 0.98482(17) 0.62773(12) 0.0538(11) Uani 1 1 d . . . . .
N227 N 0.5662(2) 1.0291(2) 0.61309(16) 0.0726(15) Uani 1 1 d . . . . .
N228 N 0.5872(2) 1.03491(19) 0.63826(16) 0.0651(13) Uani 1 1 d . . . . .
N232 N 0.6033(2) 0.9553(2) 0.73098(14) 0.0619(12) Uani 1 1 d . . . . .
N237 N 0.6066(3) 0.9136(3) 0.78915(15) 0.094(2) Uani 1 1 d . . . . .
H237 H 0.582635 0.906507 0.782722 0.113 Uiso 1 1 calc R U . . .
C184 C 0.6616(4) 0.7540(4) 0.9216(2) 0.087(2) Uani 1 1 d . . . . .
C185 C 0.6415(3) 0.7768(4) 0.88612(17) 0.080(2) Uani 1 1 d . . . . .
H185 H 0.648132 0.755842 0.869587 0.097 Uiso 1 1 calc R U . . .
C186 C 0.6897(3) 0.6981(4) 0.9435(2) 0.0793(17) Uani 1 1 d . U . . .
C188 C 0.7094(2) 0.6102(3) 0.95040(18) 0.0688(15) Uani 1 1 d . U . . .
C189 C 0.7368(3) 0.5859(4) 0.9874(2) 0.0822(18) Uani 1 1 d . U . . .
H189 H 0.751329 0.547834 1.001332 0.099 Uiso 1 1 calc R U . . .
C190 C 0.7367(3) 0.6298(4) 0.9972(2) 0.0891(19) Uani 1 1 d . U . . .
H190 H 0.752793 0.620631 1.019698 0.107 Uiso 1 1 calc R U . . .
C191 C 0.7150(3) 0.6847(4) 0.9767(2) 0.090(2) Uani 1 1 d . U . . .
H191 H 0.716904 0.712423 0.984322 0.109 Uiso 1 1 calc R U . . .
C193 C 0.7193(3) 0.5204(3) 0.95204(14) 0.0708(19) Uani 1 1 d . . . . .
C194 C 0.7140(3) 0.4878(3) 0.92697(16) 0.0658(15) Uani 1 1 d . . . . .
H194 H 0.681166 0.513655 0.910822 0.079 Uiso 1 1 calc R U . . .
C195 C 0.7116(3) 0.4343(3) 0.94711(18) 0.0733(17) Uani 1 1 d . . . . .
H19A H 0.678581 0.443642 0.961350 0.110 Uiso 1 1 calc R U . . .
H19B H 0.711072 0.415639 0.929954 0.110 Uiso 1 1 calc R U . . .
H19C H 0.743747 0.409104 0.963016 0.110 Uiso 1 1 calc R U . . .
C199 C 0.8222(2) 0.4710(2) 0.86266(13) 0.0508(12) Uani 1 1 d . . . . .
C200 C 0.7683(3) 0.4941(3) 0.87029(13) 0.0574(14) Uani 1 1 d . . . . .
H200 H 0.738972 0.519961 0.853665 0.069 Uiso 1 1 calc R U . . .
C201 C 0.84708(19) 0.48077(18) 0.82757(12) 0.0405(9) Uani 1 1 d . . . . .
C203 C 0.83091(17) 0.51023(17) 0.76656(12) 0.0369(9) Uani 1 1 d . . . . .
C204 C 0.88403(19) 0.50151(19) 0.75914(14) 0.0447(10) Uani 1 1 d . . . . .
H204 H 0.896420 0.507858 0.735278 0.054 Uiso 1 1 calc R U . . .
C205 C 0.91768(18) 0.48310(19) 0.78843(15) 0.0461(11) Uani 1 1 d . . . . .
H205 H 0.953523 0.478398 0.784613 0.055 Uiso 1 1 calc R U . . .
C206 C 0.9002(2) 0.47155(18) 0.82285(14) 0.0463(11) Uani 1 1 d . . . . .
H206 H 0.923772 0.457649 0.842821 0.056 Uiso 1 1 calc R U . . .
C208 C 0.7985(2) 0.5301(2) 0.70596(13) 0.0458(10) Uani 1 1 d . . . . .
C209 C 0.7454(2) 0.5563(2) 0.68404(13) 0.0494(11) Uani 1 1 d . . . . .
H209 H 0.713238 0.571038 0.699497 0.059 Uiso 1 1 calc R U . . .
C210 C 0.7444(3) 0.5132(3) 0.67003(15) 0.0622(14) Uani 1 1 d . . . . .
H21A H 0.744937 0.482477 0.690177 0.093 Uiso 1 1 calc R U . . .
H21B H 0.711150 0.530664 0.655471 0.093 Uiso 1 1 calc R U . . .
H21C H 0.776340 0.498303 0.655279 0.093 Uiso 1 1 calc DR U . . .
C214 C 0.7398(2) 0.6806(2) 0.62048(14) 0.0529(12) Uani 1 1 d . . . . .
C215 C 0.7243(2) 0.6570(2) 0.65298(13) 0.0487(11) Uani 1 1 d . . . . .
H215 H 0.703624 0.674933 0.670792 0.058 Uiso 1 1 calc R U . . .
C216 C 0.7301(2) 0.7388(2) 0.60451(13) 0.0510(12) Uani 1 1 d . . . . .
C218 C 0.6721(2) 0.8325(2) 0.59669(11) 0.0478(11) Uani 1 1 d . . . . .
C219 C 0.7095(2) 0.8467(2) 0.57529(12) 0.0526(13) Uani 1 1 d . . . . .
H219 H 0.701209 0.884895 0.565457 0.063 Uiso 1 1 calc R U . . .
C220 C 0.7583(2) 0.8041(3) 0.56900(13) 0.0545(13) Uani 1 1 d . . . . .
H220 H 0.784651 0.812518 0.554907 0.065 Uiso 1 1 calc R U . . .
C221 C 0.7694(2) 0.7491(3) 0.58298(13) 0.0554(12) Uani 1 1 d . . . . .
H221 H 0.802694 0.719180 0.578184 0.067 Uiso 1 1 calc R U . . .
C223 C 0.5935(3) 0.9263(3) 0.58728(15) 0.0626(14) Uani 1 1 d . . . . .
C224 C 0.5406(2) 0.9614(2) 0.60538(15) 0.0597(14) Uani 1 1 d . . . . .
H224 H 0.526801 0.935893 0.621029 0.072 Uiso 1 1 calc R U . . .
C225 C 0.4968(3) 1.0069(3) 0.57744(18) 0.0760(19) Uani 1 1 d . . . . .
H22A H 0.487701 0.989356 0.563162 0.114 Uiso 1 1 calc R U . . .
H22B H 0.464181 1.029057 0.589471 0.114 Uiso 1 1 calc R U . . .
H22C H 0.510428 1.031462 0.561716 0.114 Uiso 1 1 calc R U . . .
C229 C 0.5911(2) 0.99472(18) 0.66943(16) 0.0527(13) Uani 1 1 d . . . . .
C230 C 0.57128(19) 0.96269(18) 0.66239(14) 0.0471(11) Uani 1 1 d . . . . .
H230 H 0.568912 0.931586 0.678710 0.056 Uiso 1 1 calc R U . . .
C231 C 0.6150(2) 0.9869(2) 0.70225(18) 0.0548(13) Uani 1 1 d . . . . .
C233 C 0.6250(3) 0.9436(3) 0.76216(17) 0.0652(16) Uani 1 1 d . . . . .
C234 C 0.6618(2) 0.9608(3) 0.7673(2) 0.0652(16) Uani 1 1 d . . . . .
H234 H 0.679021 0.949297 0.789843 0.078 Uiso 1 1 calc R U . . .
C235 C 0.6711(2) 0.9958(2) 0.7371(2) 0.0708(19) Uani 1 1 d . . . . .
H235 H 0.693604 1.010911 0.739222 0.085 Uiso 1 1 calc R U . . .
C236 C 0.6487(2) 1.0090(2) 0.7046(2) 0.0620(15) Uani 1 1 d . . . . .
H236 H 0.655838 1.032573 0.683989 0.074 Uiso 1 1 calc R U . . .
C238 C 0.6202(4) 0.8934(4) 0.82441(19) 0.086(2) Uani 1 1 d . U . . .
C239 C 0.5769(4) 0.8733(4) 0.8478(2) 0.100(2) Uani 1 1 d . U . . .
H239 H 0.567366 0.854293 0.834253 0.120 Uiso 1 1 calc R U . . .
C240 C 0.5292(4) 0.9188(4) 0.8548(2) 0.100(2) Uani 1 1 d . U . . .
H24A H 0.509171 0.943970 0.832297 0.150 Uiso 1 1 calc R U . . .
H24B H 0.506382 0.904985 0.870853 0.150 Uiso 1 1 calc R U . . .
H24C H 0.538740 0.939399 0.866243 0.150 Uiso 1 1 calc R U . . .
O253 O 0.3724(2) 0.4331(2) 0.54487(9) 0.0761(13) Uani 1 1 d . U . . .
O268 O 0.5806(3) 0.1769(3) 0.80889(19) 0.130(2) Uani 1 1 d . U . . .
O283 O 0.18947(14) 0.32392(14) 0.97194(8) 0.0461(7) Uani 1 1 d . . . . .
O298 O -0.00073(14) 0.50486(17) 0.70642(10) 0.0564(9) Uani 1 1 d . . . . .
N241 N 0.09167(17) 0.51189(18) 0.65571(11) 0.0484(9) Uani 1 1 d . . . . .
N242 N 0.06658(19) 0.5040(2) 0.63238(12) 0.0553(11) Uani 1 1 d . . . . .
N243 N 0.10393(19) 0.4757(2) 0.61245(12) 0.0557(11) Uani 1 1 d . . . . .
N247 N 0.24475(17) 0.44322(18) 0.60955(10) 0.0494(9) Uani 1 1 d . . . . .
N252 N 0.33234(17) 0.42869(19) 0.59939(10) 0.0490(9) Uani 1 1 d . U . . .
H252 H 0.332978 0.432434 0.620799 0.059 Uiso 1 1 calc R U . . .
N256 N 0.45338(19) 0.3727(3) 0.61253(16) 0.0719(14) Uani 1 1 d . U . . .
N257 N 0.4869(2) 0.3325(4) 0.59434(19) 0.0921(18) Uani 1 1 d . U . . .
N258 N 0.5090(3) 0.2835(3) 0.6184(2) 0.0964(18) Uani 1 1 d D U . . .
C261 C 0.5090(5) 0.2393(3) 0.68269(18) 0.071(2) Uani 0.55 1 d DG U P D 1
N262 N 0.4976(5) 0.2593(2) 0.7127(2) 0.072(2) Uani 0.55 1 d G U P D 1
C263 C 0.5132(4) 0.2219(3) 0.74661(19) 0.066(2) Uani 0.55 1 d DG U P D 1
C264 C 0.5402(4) 0.1643(3) 0.75057(18) 0.062(2) Uani 0.55 1 d G U P D 1
H264 H 0.550898 0.138711 0.773763 0.075 Uiso 0.55 1 calc R U P D 1
C265 C 0.5517(4) 0.1443(2) 0.7206(2) 0.070(2) Uani 0.55 1 d G U P D 1
H265 H 0.570220 0.104925 0.723287 0.084 Uiso 0.55 1 calc R U P D 1
C266 C 0.5361(4) 0.1817(4) 0.68665(19) 0.067(2) Uani 0.55 1 d G U P D 1
H266 H 0.543954 0.168012 0.666153 0.080 Uiso 0.55 1 calc R U P D 1
C26A C 0.5099(5) 0.2505(3) 0.6791(2) 0.067(2) Uani 0.45 1 d DG U P D 2
N26B N 0.4981(7) 0.2595(3) 0.7129(3) 0.075(3) Uani 0.45 1 d G U P D 2
C26C C 0.5090(6) 0.2144(4) 0.7431(2) 0.070(2) Uani 0.45 1 d DG U P D 2
C26D C 0.5317(4) 0.1603(3) 0.7396(2) 0.062(2) Uani 0.45 1 d G U P D 2
H26D H 0.539168 0.129512 0.760244 0.075 Uiso 0.45 1 calc DR U P D 2
C26E C 0.5435(5) 0.1513(3) 0.7058(3) 0.069(3) Uani 0.45 1 d G U P D 2
H26E H 0.559039 0.114289 0.703378 0.083 Uiso 0.45 1 calc R U P D 2
C26F C 0.5326(5) 0.1963(4) 0.6755(2) 0.070(3) Uani 0.45 1 d G U P D 2
H26F H 0.540688 0.190159 0.652454 0.085 Uiso 0.45 1 calc R U P D 2
N267 N 0.5000(2) 0.2396(2) 0.77472(19) 0.0818(15) Uani 1 1 d D U . . .
H267 H 0.467090 0.267707 0.775058 0.098 Uiso 1 1 calc R U . D 1
N271 N 0.47899(19) 0.22436(16) 0.85929(12) 0.0547(11) Uani 1 1 d . . . . .
N272 N 0.50489(17) 0.17162(17) 0.87995(11) 0.0496(9) Uani 1 1 d . . . . .
N273 N 0.47092(17) 0.16289(18) 0.90301(12) 0.0534(10) Uani 1 1 d . . . . .
N277 N 0.33138(14) 0.26796(14) 0.91354(9) 0.0362(7) Uani 1 1 d . . . . .
N282 N 0.24514(14) 0.32998(14) 0.92507(9) 0.0359(7) Uani 1 1 d . . . . .
H282 H 0.248911 0.354000 0.906126 0.043 Uiso 1 1 calc R U . . .
N286 N 0.12088(14) 0.40701(14) 0.90402(9) 0.0343(7) Uani 1 1 d . . . . .
N287 N 0.08621(15) 0.38711(16) 0.91974(10) 0.0412(8) Uani 1 1 d . . . . .
N288 N 0.06475(15) 0.38182(16) 0.89429(10) 0.0417(8) Uani 1 1 d . . . . .
N292 N 0.07905(15) 0.43209(14) 0.79913(10) 0.0371(8) Uani 1 1 d . . . . .
N297 N 0.07647(17) 0.47075(17) 0.73846(11) 0.0489(10) Uani 1 1 d . . . . .
H297 H 0.106526 0.472754 0.738788 0.059 Uiso 1 1 calc R U . . .
C244 C 0.1540(2) 0.4645(2) 0.62264(14) 0.0531(12) Uani 1 1 d . . . . .
C245 C 0.1459(2) 0.4879(2) 0.65033(15) 0.0519(12) Uani 1 1 d . . . . .
H245 H 0.172769 0.487265 0.662999 0.062 Uiso 1 1 calc R U . . .
C246 C 0.2033(2) 0.4361(2) 0.60418(15) 0.0554(12) Uani 1 1 d . . . . .
C248 C 0.2910(2) 0.4198(2) 0.59176(13) 0.0522(12) Uani 1 1 d . . . . .
C249 C 0.2978(3) 0.3880(3) 0.56886(17) 0.0662(15) Uani 1 1 d . . . . .
H249 H 0.331292 0.371453 0.557147 0.079 Uiso 1 1 calc R U . . .
C250 C 0.2542(3) 0.3810(3) 0.5636(2) 0.0787(19) Uani 1 1 d . . . . .
H250 H 0.256910 0.360617 0.547581 0.094 Uiso 1 1 calc R U . . .
C251 C 0.2071(3) 0.4042(3) 0.5820(2) 0.0762(18) Uani 1 1 d . . . . .
H251 H 0.177348 0.398535 0.579623 0.091 Uiso 1 1 calc R U . . .
C253 C 0.3713(2) 0.4320(3) 0.57660(13) 0.0574(12) Uani 1 1 d . U . . .
C254 C 0.4172(3) 0.4319(3) 0.59370(14) 0.0626(14) Uani 1 1 d . U . . .
H254 H 0.401158 0.453919 0.611760 0.075 Uiso 1 1 calc R U . . .
C255 C 0.4479(4) 0.4569(4) 0.56694(18) 0.091(2) Uani 1 1 d . U . . .
H25A H 0.422768 0.496206 0.554940 0.137 Uiso 1 1 calc R U . . .
H25B H 0.476895 0.455190 0.579377 0.137 Uiso 1 1 calc R U . . .
H25C H 0.463923 0.435666 0.549108 0.137 Uiso 1 1 calc R U . . .
C259 C 0.4918(2) 0.2911(3) 0.6496(2) 0.0762(15) Uani 1 1 d D U . . .
C260 C 0.4565(2) 0.3471(3) 0.64696(19) 0.0631(14) Uani 1 1 d . U . . .
H260 H 0.438383 0.363610 0.665857 0.076 Uiso 1 1 calc R U . . .
C268 C 0.5362(3) 0.2162(3) 0.8071(2) 0.092(2) Uani 1 1 d . U . . .
C269 C 0.5132(3) 0.2452(3) 0.8337(2) 0.091(2) Uani 1 1 d . U . . .
H269 H 0.489894 0.286013 0.821635 0.109 Uiso 1 1 calc R U . . .
C270 C 0.5631(3) 0.2379(3) 0.8555(2) 0.095(2) Uani 1 1 d . U . . .
H27A H 0.548120 0.257649 0.874135 0.143 Uiso 1 1 calc R U . . .
H27B H 0.587052 0.197886 0.866565 0.143 Uiso 1 1 calc R U . . .
H27C H 0.583930 0.253756 0.838820 0.143 Uiso 1 1 calc R U . . .
C274 C 0.42152(18) 0.21123(18) 0.89687(12) 0.0394(9) Uani 1 1 d . . . . .
C275 C 0.4267(2) 0.25021(19) 0.86883(13) 0.0522(12) Uani 1 1 d . . . . .
H275 H 0.399450 0.287521 0.858272 0.063 Uiso 1 1 calc R U . . .
C276 C 0.37437(19) 0.2156(2) 0.91889(13) 0.0452(10) Uani 1 1 d . . . . .
C278 C 0.28791(18) 0.27459(19) 0.93294(12) 0.0413(9) Uani 1 1 d . . . . .
C279 C 0.2842(2) 0.2295(2) 0.95823(17) 0.0656(16) Uani 1 1 d . . . . .
H279 H 0.252352 0.235594 0.971962 0.079 Uiso 1 1 calc R U . . .
C280 C 0.3277(3) 0.1767(3) 0.96256(19) 0.079(2) Uani 1 1 d . . . . .
H280 H 0.325988 0.145425 0.979161 0.094 Uiso 1 1 calc R U . . .
C281 C 0.3738(3) 0.1688(2) 0.94296(18) 0.0719(18) Uani 1 1 d . . . . .
H281 H 0.404329 0.132425 0.945797 0.086 Uiso 1 1 calc R U . . .
C283 C 0.19849(18) 0.35060(18) 0.94353(11) 0.0376(9) Uani 1 1 d . . . . .
C284 C 0.15622(17) 0.41135(18) 0.92586(11) 0.0351(8) Uani 1 1 d . . . . .
H284 H 0.175026 0.431607 0.909990 0.042 Uiso 1 1 calc R U . . .
C285 C 0.1235(2) 0.44252(19) 0.95328(12) 0.0431(10) Uani 1 1 d . . . . .
H28A H 0.147879 0.444918 0.967528 0.065 Uiso 1 1 calc R U . . .
H28B H 0.095876 0.480489 0.940943 0.065 Uiso 1 1 calc R U . . .
H28C H 0.105570 0.422317 0.969081 0.065 Uiso 1 1 calc R U . . .
C289 C 0.08551(17) 0.39839(16) 0.86233(11) 0.0347(8) Uani 1 1 d . . . . .
C290 C 0.12118(17) 0.41478(16) 0.86828(11) 0.0342(8) Uani 1 1 d . . . . .
H290 H 0.141587 0.428571 0.851051 0.041 Uiso 1 1 calc R U . . .
C291 C 0.07148(17) 0.39688(17) 0.82825(12) 0.0369(9) Uani 1 1 d . . . . .
C293 C 0.06730(17) 0.43250(18) 0.76733(12) 0.0387(9) Uani 1 1 d . . . . .
C294 C 0.04949(18) 0.39741(19) 0.76227(13) 0.0406(9) Uani 1 1 d . . . . .
H294 H 0.042124 0.398551 0.738962 0.049 Uiso 1 1 calc R U . . .
C295 C 0.04292(18) 0.3608(2) 0.79247(13) 0.0433(10) Uani 1 1 d . . . . .
H295 H 0.031457 0.335661 0.790094 0.052 Uiso 1 1 calc R U . . .
C296 C 0.05290(17) 0.36062(18) 0.82596(13) 0.0395(9) Uani 1 1 d . . . . .
H296 H 0.047318 0.336526 0.846939 0.047 Uiso 1 1 calc R U . . .
C298 C 0.04135(19) 0.5045(2) 0.71030(13) 0.0446(10) Uani 1 1 d . . . . .
C299 C 0.0603(2) 0.5425(2) 0.68199(14) 0.0504(12) Uani 1 1 d . . . . .
H299 H 0.084208 0.550032 0.693768 0.060 Uiso 1 1 calc R U . . .
C300 C 0.0121(2) 0.5975(2) 0.66397(17) 0.0615(14) Uani 1 1 d . . . . .
H30D H -0.008482 0.617451 0.681879 0.092 Uiso 1 1 calc R U . . .
H30E H 0.025043 0.620566 0.645745 0.092 Uiso 1 1 calc R U . . .
H30F H -0.011492 0.590070 0.652591 0.092 Uiso 1 1 calc R U . . .
O313 O 0.64288(13) 0.31462(16) 0.72600(9) 0.0533(8) Uani 1 1 d . . . . .
O328 O 0.2430(9) 0.6581(5) 0.5967(4) 0.085(4) Uani 0.5 1 d D U P E 1
O32C O 0.2419(9) 0.6609(5) 0.6078(3) 0.082(4) Uani 0.5 1 d D U P E 2
O343 O -0.05730(12) 0.63877(13) 0.79740(9) 0.0433(7) Uani 1 1 d . . . . .
O358 O 0.34284(14) 0.47930(18) 0.91776(11) 0.0603(10) Uani 1 1 d . . . . .
N301 N 0.41722(15) 0.39147(19) 0.88925(11) 0.0484(10) Uani 1 1 d . . . . .
N302 N 0.45243(17) 0.3849(2) 0.91243(11) 0.0564(11) Uani 1 1 d . . . . .
N303 N 0.49684(17) 0.3797(2) 0.89486(11) 0.0519(10) Uani 1 1 d . . . . .
N307 N 0.52778(15) 0.36652(15) 0.80440(10) 0.0392(8) Uani 1 1 d . . . . .
N312 N 0.55839(15) 0.34722(14) 0.75080(10) 0.0389(8) Uani 1 1 d . . . . .
H312 H 0.524535 0.355712 0.747454 0.047 Uiso 1 1 calc R U . . .
N316 N 0.54622(14) 0.38873(14) 0.66782(9) 0.0325(7) Uani 1 1 d . . . . .
N317 N 0.57798(15) 0.40546(16) 0.64417(9) 0.0384(8) Uani 1 1 d . . . . .
N318 N 0.54684(15) 0.45927(15) 0.62802(9) 0.0378(8) Uani 1 1 d . . . . .
N322 N 0.40149(15) 0.53126(14) 0.63172(9) 0.0380(8) Uani 1 1 d . . . . .
N327 N 0.31056(16) 0.57079(18) 0.62589(11) 0.0544(11) Uani 1 1 d . U . . .
H327 H 0.316681 0.536300 0.636773 0.065 Uiso 1 1 calc R U . . .
N331 N 0.1651(3) 0.6145(5) 0.6293(3) 0.062(3) Uani 0.5 1 d DG U P F 1
N332 N 0.1305(4) 0.6690(6) 0.6074(2) 0.087(3) Uani 0.5 1 d G U P F 1
N333 N 0.0902(3) 0.6994(4) 0.6295(3) 0.065(3) Uani 0.5 1 d G U P F 1
C334 C 0.0998(4) 0.6637(5) 0.6650(3) 0.062(3) Uani 0.5 1 d DG U P F 1
C335 C 0.1462(4) 0.6112(4) 0.6649(3) 0.057(2) Uani 0.5 1 d G U P F 1
H335 H 0.161720 0.579439 0.685081 0.069 Uiso 0.5 1 calc R U P F 1
N33A N 0.1739(3) 0.6212(6) 0.6338(3) 0.070(3) Uani 0.5 1 d DG U P F 2
N33B N 0.1336(4) 0.6624(6) 0.6071(2) 0.089(3) Uani 0.5 1 d G U P F 2
N33C N 0.0831(3) 0.6861(4) 0.6244(3) 0.058(3) Uani 0.5 1 d G U P F 2
C33D C 0.0922(3) 0.6595(6) 0.6617(3) 0.049(2) Uani 0.5 1 d DG U P F 2
C33E C 0.1483(4) 0.6194(5) 0.6675(2) 0.066(3) Uani 0.5 1 d G U P F 2
H33E H 0.165728 0.595530 0.690061 0.079 Uiso 0.5 1 calc R U P F 2
N337 N 0.05886(16) 0.63705(18) 0.71890(10) 0.0474(9) Uani 1 1 d . . . . .
N342 N 0.02691(14) 0.60557(14) 0.77264(9) 0.0356(7) Uani 1 1 d . . . . .
H342 H 0.060144 0.576912 0.776024 0.043 Uiso 1 1 calc R U . . .
N346 N 0.03687(14) 0.56388(13) 0.85637(9) 0.0315(7) Uani 1 1 d . . . . .
N347 N 0.00442(14) 0.59268(14) 0.87992(9) 0.0360(7) Uani 1 1 d . . . . .
N348 N 0.03571(14) 0.59851(15) 0.89839(10) 0.0371(7) Uani 1 1 d . . . . .
N352 N 0.18202(14) 0.52585(15) 0.89638(9) 0.0363(7) Uani 1 1 d . . . . .
N357 N 0.27333(15) 0.46989(17) 0.90190(10) 0.0429(8) Uani 1 1 d . . . . .
H357 H 0.266852 0.449913 0.891722 0.051 Uiso 1 1 calc R U . . .
C304 C 0.48969(18) 0.3829(2) 0.86038(13) 0.0437(10) Uani 1 1 d . . . . .
C305 C 0.43857(19) 0.3910(2) 0.85647(13) 0.0439(10) Uani 1 1 d . . . . .
H305 H 0.421884 0.395311 0.835388 0.053 Uiso 1 1 calc R U . . .
C306 C 0.53446(18) 0.37389(18) 0.83529(12) 0.0403(9) Uani 1 1 d . . . . .
C308 C 0.56984(18) 0.35304(16) 0.78236(12) 0.0391(9) Uani 1 1 d . . . . .
C309 C 0.62060(19) 0.34467(18) 0.79079(13) 0.0434(10) Uani 1 1 d . . . . .
H309 H 0.650302 0.333323 0.775081 0.052 Uiso 1 1 calc R U . . .
C310 C 0.6264(2) 0.35328(19) 0.82235(13) 0.0455(10) Uani 1 1 d . . . . .
H310 H 0.660169 0.348815 0.828477 0.055 Uiso 1 1 calc R U . . .
C311 C 0.5829(2) 0.36848(19) 0.84511(13) 0.0450(10) Uani 1 1 d . . . . .
H311 H 0.585954 0.375062 0.866901 0.054 Uiso 1 1 calc R U . . .
C313 C 0.59412(17) 0.32972(17) 0.72446(12) 0.0386(9) Uani 1 1 d . . . . .
C314 C 0.56858(17) 0.33141(17) 0.69192(12) 0.0378(9) Uani 1 1 d . . . . .
H314 H 0.538040 0.322618 0.700030 0.045 Uiso 1 1 calc R U . . .
C315 C 0.6098(2) 0.2887(2) 0.67298(16) 0.0516(12) Uani 1 1 d . . . . .
H31A H 0.624050 0.250886 0.689603 0.077 Uiso 1 1 calc R U . . .
H31B H 0.592123 0.290481 0.652342 0.077 Uiso 1 1 calc R U . . .
H31C H 0.639842 0.297003 0.664780 0.077 Uiso 1 1 calc R U . . .
C319 C 0.49603(17) 0.47586(17) 0.64178(11) 0.0338(8) Uani 1 1 d . . . . .
C320 C 0.49550(17) 0.43051(17) 0.66706(11) 0.0339(8) Uani 1 1 d . . . . .
H320 H 0.465650 0.429272 0.680879 0.041 Uiso 1 1 calc R U . . .
C321 C 0.44912(19) 0.53208(18) 0.62902(11) 0.0377(9) Uani 1 1 d . . . . .
C323 C 0.3563(2) 0.57892(19) 0.62106(12) 0.0449(10) Uani 1 1 d . . . . .
C324 C 0.3552(2) 0.6309(2) 0.60677(15) 0.0577(13) Uani 1 1 d . . . . .
H324 H 0.322003 0.664590 0.598879 0.069 Uiso 1 1 calc R U . . .
C325 C 0.4035(3) 0.6310(2) 0.60467(18) 0.0652(15) Uani 1 1 d . . . . .
H325 H 0.404164 0.665587 0.595525 0.078 Uiso 1 1 calc R U . . .
C326 C 0.4524(2) 0.5810(2) 0.61575(14) 0.0520(12) Uani 1 1 d . . . . .
H326 H 0.486319 0.580815 0.614164 0.062 Uiso 1 1 calc R U . . .
C328 C 0.2584(2) 0.6090(3) 0.61599(18) 0.082(2) Uani 1 1 d D U . . .
C329 C 0.2204(2) 0.5838(3) 0.61891(19) 0.086(2) Uani 1 1 d D U . . .
H329 H 0.237382 0.545614 0.636370 0.103 Uiso 1 1 calc R U . F 1
C330 C 0.2151(3) 0.5769(3) 0.5833(2) 0.096(3) Uani 1 1 d . U . . .
H33A H 0.250672 0.549633 0.576647 0.144 Uiso 1 1 calc R U . . .
H33B H 0.188835 0.563298 0.584966 0.144 Uiso 1 1 calc R U . . .
H33C H 0.202482 0.613138 0.565117 0.144 Uiso 1 1 calc R U . . .
C336 C 0.0528(2) 0.6765(2) 0.68724(13) 0.0502(12) Uani 1 1 d D . . . .
C338 C 0.01701(18) 0.64882(18) 0.74108(11) 0.0379(9) Uani 1 1 d . . . . .
C339 C -0.0324(2) 0.69925(18) 0.73333(12) 0.0415(9) Uani 1 1 d . . . . .
H339 H -0.061927 0.705474 0.749327 0.050 Uiso 1 1 calc R U . . .
C340 C -0.0368(2) 0.7398(2) 0.70153(13) 0.0480(11) Uani 1 1 d . . . . .
H340 H -0.069156 0.774988 0.695823 0.058 Uiso 1 1 calc R U . . .
C341 C 0.0062(2) 0.7287(2) 0.67827(14) 0.0515(12) Uani 1 1 d . . . . .
H341 H 0.004067 0.756161 0.656568 0.062 Uiso 1 1 calc R U . . .
C343 C -0.00932(17) 0.60313(17) 0.79860(11) 0.0350(8) Uani 1 1 d . . . . .
C344 C 0.01429(16) 0.55134(16) 0.83071(11) 0.0321(8) Uani 1 1 d . . . . .
H344 H 0.044517 0.519445 0.822353 0.038 Uiso 1 1 calc R U . . .
C345 C -0.02807(18) 0.53442(19) 0.84809(12) 0.0408(9) Uani 1 1 d . . . . .
H34A H -0.042603 0.526243 0.830527 0.061 Uiso 1 1 calc R U . . .
H34B H -0.011348 0.500843 0.868341 0.061 Uiso 1 1 calc R U . . .
H34C H -0.057749 0.565192 0.856662 0.061 Uiso 1 1 calc R U . . .
C349 C 0.08771(16) 0.57314(16) 0.88694(11) 0.0327(8) Uani 1 1 d . . . . .
C350 C 0.08866(16) 0.55104(17) 0.86027(11) 0.0325(8) Uani 1 1 d . . . . .
H350 H 0.119291 0.530975 0.847327 0.039 Uiso 1 1 calc R U . . .
C351 C 0.13489(18) 0.56670(18) 0.90349(11) 0.0364(9) Uani 1 1 d . . . . .
C353 C 0.22796(18) 0.5153(2) 0.91064(12) 0.0408(9) Uani 1 1 d . . . . .
C354 C 0.2287(2) 0.5450(2) 0.93292(14) 0.0523(12) Uani 1 1 d . . . . .
H354 H 0.261848 0.536468 0.942830 0.063 Uiso 1 1 calc R U . . .
C355 C 0.1800(2) 0.5866(3) 0.93999(16) 0.0584(14) Uani 1 1 d . . . . .
H355 H 0.179243 0.607247 0.955311 0.070 Uiso 1 1 calc R U . . .
C356 C 0.1315(2) 0.5994(2) 0.92512(13) 0.0475(11) Uani 1 1 d . . . . .
H356 H 0.097564 0.628968 0.929468 0.057 Uiso 1 1 calc R U . . .
C358 C 0.32640(19) 0.4533(2) 0.90746(12) 0.0437(10) Uani 1 1 d . . . . .
C359 C 0.36461(19) 0.3957(2) 0.90142(14) 0.0483(11) Uani 1 1 d . . . . .
H359 H 0.348096 0.391062 0.882402 0.058 Uiso 1 1 calc R U . . .
C360 C 0.3706(2) 0.3499(3) 0.93583(16) 0.0592(13) Uani 1 1 d . . . . .
H36A H 0.334638 0.353857 0.943335 0.089 Uiso 1 1 calc R U . . .
H36B H 0.393893 0.312956 0.931607 0.089 Uiso 1 1 calc R U . . .
H36C H 0.387209 0.353603 0.954677 0.089 Uiso 1 1 calc R U . . .
N361 N 1.1569(2) -0.1358(2) 0.77910(14) 0.0691(13) Uani 1 1 d . U . . .
C362 C 1.1989(3) -0.1478(4) 0.7496(2) 0.089(2) Uani 1 1 d D U . . .
H36D H 1.234029 -0.157440 0.759463 0.107 Uiso 1 1 calc R U . . .
H36E H 1.203843 -0.181748 0.744098 0.107 Uiso 1 1 calc R U . . .
C363 C 1.1880(5) -0.1040(6) 0.7157(3) 0.142(4) Uani 1 1 d D U . . .
H36F H 1.183789 -0.069289 0.719466 0.171 Uiso 1 1 calc R U . . .
H36G H 1.154698 -0.094964 0.703511 0.171 Uiso 1 1 calc R U . . .
C364 C 1.2388(6) -0.1309(7) 0.6942(5) 0.177(5) Uani 1 1 d D U . . .
H36H H 1.268786 -0.165073 0.709203 0.212 Uiso 1 1 calc R U . . .
H36I H 1.231063 -0.138936 0.673344 0.212 Uiso 1 1 calc R U . . .
C365 C 1.2478(8) -0.0848(8) 0.6847(5) 0.199(6) Uani 1 1 d D U . . .
H36J H 1.280321 -0.092739 0.669901 0.298 Uiso 1 1 calc R U . . .
H36K H 1.216218 -0.051773 0.670984 0.298 Uiso 1 1 calc R U . . .
H36L H 1.253378 -0.077520 0.706308 0.298 Uiso 1 1 calc R U . . .
C366 C 1.1024(2) -0.1223(2) 0.76553(19) 0.0651(15) Uani 1 1 d . . . . .
H36M H 1.074814 -0.110568 0.783963 0.078 Uiso 1 1 calc R U . . .
H36N H 1.091265 -0.090042 0.743800 0.078 Uiso 1 1 calc R U . . .
C367 C 1.1023(3) -0.1691(3) 0.7569(2) 0.085(2) Uani 1 1 d . . . . .
H36O H 1.112667 -0.201446 0.778523 0.102 Uiso 1 1 calc R U . . .
H36P H 1.129583 -0.181123 0.738325 0.102 Uiso 1 1 calc R U . . .
C368 C 1.0455(3) -0.1517(2) 0.74304(19) 0.0664(15) Uani 1 1 d . . . . .
H36Q H 1.018230 -0.138413 0.761336 0.080 Uiso 1 1 calc R U . . .
H36R H 1.035748 -0.119878 0.721098 0.080 Uiso 1 1 calc R U . . .
C369 C 1.0426(3) -0.1989(3) 0.7347(2) 0.083(2) Uani 1 1 d . . . . .
H36S H 1.005758 -0.185268 0.726065 0.124 Uiso 1 1 calc R U . . .
H36T H 1.068857 -0.211696 0.716124 0.124 Uiso 1 1 calc R U . . .
H36U H 1.051325 -0.230246 0.756394 0.124 Uiso 1 1 calc R U . . .
C370 C 1.1775(3) -0.1883(3) 0.81117(19) 0.088(2) Uani 1 1 d D U . . .
H37A H 1.209211 -0.192449 0.822475 0.106 Uiso 0.520(17) 1 calc R U P G 1
H37B H 1.189893 -0.221851 0.802584 0.106 Uiso 0.520(17) 1 calc R U P G 1
H37V H 1.175365 -0.218041 0.804410 0.106 Uiso 0.480(17) 1 calc R U P G 2
H37W H 1.216487 -0.201565 0.815314 0.106 Uiso 0.480(17) 1 calc R U P G 2
C371 C 1.1330(7) -0.1856(8) 0.8396(4) 0.102(4) Uani 0.520(17) 1 d D U P G 1
H37C H 1.123830 -0.154438 0.849965 0.123 Uiso 0.520(17) 1 calc R U P G 1
H37D H 1.099755 -0.176502 0.827435 0.123 Uiso 0.520(17) 1 calc R U P G 1
C372 C 1.1486(11) -0.2395(7) 0.8704(5) 0.115(4) Uani 0.520(17) 1 d D U P G 1
H37E H 1.187553 -0.257907 0.877288 0.137 Uiso 0.520(17) 1 calc R U P G 1
H37F H 1.126236 -0.231089 0.891669 0.137 Uiso 0.520(17) 1 calc R U P G 1
C373 C 1.1374(10) -0.2762(8) 0.8558(6) 0.131(6) Uani 0.520(17) 1 d D U P G 1
H37G H 1.146442 -0.311779 0.874180 0.197 Uiso 0.520(17) 1 calc R U P G 1
H37H H 1.098703 -0.257085 0.849015 0.197 Uiso 0.520(17) 1 calc R U P G 1
H37I H 1.159631 -0.283733 0.834726 0.197 Uiso 0.520(17) 1 calc R U P G 1
C37A C 1.1488(10) -0.1828(9) 0.8462(4) 0.109(5) Uani 0.480(17) 1 d D U P G 2
H37X H 1.111041 -0.175558 0.844366 0.131 Uiso 0.480(17) 1 calc R U P G 2
H37Y H 1.147913 -0.151826 0.853297 0.131 Uiso 0.480(17) 1 calc R U P G 2
C37B C 1.1831(11) -0.2399(7) 0.8732(6) 0.117(5) Uani 0.480(17) 1 d D U P G 2
H37Z H 1.221680 -0.255555 0.865897 0.141 Uiso 0.480(17) 1 calc R U P G 2
H37 H 1.181276 -0.234221 0.897133 0.141 Uiso 0.480(17) 1 calc R U P G 2
C37C C 1.1635(11) -0.2812(9) 0.8754(7) 0.127(5) Uani 0.480(17) 1 d D U P G 2
H371 H 1.186247 -0.316894 0.892774 0.190 Uiso 0.480(17) 1 calc R U P G 2
H372 H 1.125552 -0.266173 0.883021 0.190 Uiso 0.480(17) 1 calc R U P G 2
H373 H 1.165939 -0.287498 0.851798 0.190 Uiso 0.480(17) 1 calc R U P G 2
C374 C 1.1489(2) -0.0849(3) 0.7897(2) 0.0728(16) Uani 1 1 d . U . . .
H37J H 1.132235 -0.051316 0.769063 0.087 Uiso 1 1 calc R U . . .
H37K H 1.122570 -0.079075 0.809470 0.087 Uiso 1 1 calc R U . . .
C375 C 1.1994(3) -0.0888(3) 0.8015(2) 0.092(2) Uani 1 1 d . U . . .
H37L H 1.227814 -0.099512 0.783315 0.110 Uiso 1 1 calc R U . . .
H37M H 1.213306 -0.118593 0.824337 0.110 Uiso 1 1 calc R U . . .
C376 C 1.1889(3) -0.0338(4) 0.8064(2) 0.092(2) Uani 1 1 d . U . . .
H37N H 1.173299 -0.003820 0.783828 0.110 Uiso 1 1 calc R U . . .
H37P H 1.161465 -0.024023 0.825226 0.110 Uiso 1 1 calc R U . . .
C377 C 1.2389(3) -0.0348(4) 0.8167(2) 0.099(2) Uani 1 1 d . U . . .
H37Q H 1.229186 0.002002 0.819454 0.149 Uiso 1 1 calc R U . . .
H37R H 1.254181 -0.063651 0.839396 0.149 Uiso 1 1 calc R U . . .
H37S H 1.266029 -0.043424 0.797950 0.149 Uiso 1 1 calc R U . . .
N378 N 0.81169(16) 0.22130(14) 0.76488(11) 0.0460(9) Uani 1 1 d . . . . .
C379 C 0.7587(2) 0.2247(2) 0.78078(17) 0.0594(14) Uani 1 1 d . . . . .
H37T H 0.732470 0.239388 0.760893 0.071 Uiso 1 1 calc R U . . .
H37U H 0.743850 0.252447 0.794908 0.071 Uiso 1 1 calc R U . . .
C380 C 0.7618(3) 0.1696(3) 0.8049(2) 0.0783(19) Uani 1 1 d . . . . .
H38A H 0.778204 0.140658 0.791649 0.094 Uiso 1 1 calc R U . . .
H38B H 0.785326 0.155911 0.826176 0.094 Uiso 1 1 calc R U . . .
C381 C 0.7053(3) 0.1784(3) 0.8169(3) 0.090(2) Uani 1 1 d . . . . .
H38C H 0.683638 0.186166 0.796052 0.108 Uiso 1 1 calc R U . . .
H38D H 0.686643 0.211417 0.826658 0.108 Uiso 1 1 calc R U . . .
C382 C 0.7087(4) 0.1256(4) 0.8461(3) 0.102(3) Uani 1 1 d . . . . .
H38E H 0.671826 0.132251 0.853431 0.153 Uiso 1 1 calc R U . . .
H38F H 0.726664 0.093053 0.836340 0.153 Uiso 1 1 calc R U . . .
H38G H 0.729665 0.118272 0.866908 0.153 Uiso 1 1 calc R U . . .
C383 C 0.8556(2) 0.19118(18) 0.79446(13) 0.0459(10) Uani 1 1 d . . . . .
H38H H 0.859297 0.153466 0.806324 0.055 Uiso 1 1 calc R U . . .
H38I H 0.890843 0.185784 0.783279 0.055 Uiso 1 1 calc R U . . .
C384 C 0.8448(2) 0.2215(2) 0.82282(14) 0.0525(12) Uani 1 1 d . . . . .
H38J H 0.851920 0.253727 0.812910 0.063 Uiso 1 1 calc R U . . .
H38K H 0.805965 0.236385 0.829469 0.063 Uiso 1 1 calc R U . . .
C385 C 0.8799(2) 0.1832(2) 0.85543(14) 0.0533(12) Uani 1 1 d . . . . .
H38L H 0.918656 0.169070 0.848783 0.064 Uiso 1 1 calc R U . . .
H38M H 0.873448 0.150444 0.864845 0.064 Uiso 1 1 calc R U . . .
C386 C 0.8687(2) 0.2123(2) 0.88461(14) 0.0540(12) Uani 1 1 d . . . . .
H38N H 0.892557 0.185704 0.905451 0.081 Uiso 1 1 calc R U . . .
H38O H 0.875748 0.244287 0.875574 0.081 Uiso 1 1 calc R U . . .
H38P H 0.830549 0.225664 0.891633 0.081 Uiso 1 1 calc R U . . .
C387 C 0.8019(2) 0.28088(18) 0.74767(15) 0.0557(13) Uani 1 1 d . . . . .
H38Q H 0.770058 0.300591 0.731057 0.067 Uiso 1 1 calc R U . . .
H38R H 0.791838 0.300241 0.766739 0.067 Uiso 1 1 calc R U . . .
C388 C 0.8476(3) 0.2875(2) 0.72758(16) 0.0637(15) Uani 1 1 d . . . . .
H38S H 0.853106 0.276040 0.705284 0.076 Uiso 1 1 calc R U . . .
H38T H 0.881598 0.262956 0.742294 0.076 Uiso 1 1 calc R U . . .
C389 C 0.8353(3) 0.3480(3) 0.7185(2) 0.0756(18) Uani 1 1 d . . . . .
H38U H 0.798551 0.372582 0.707149 0.091 Uiso 1 1 calc R U . . .
H38V H 0.834739 0.357442 0.740928 0.091 Uiso 1 1 calc R U . . .
C390 C 0.8748(3) 0.3601(3) 0.6942(2) 0.084(2) Uani 1 1 d . . . . .
H39A H 0.864487 0.399876 0.689463 0.126 Uiso 1 1 calc R U . . .
H39B H 0.911275 0.336709 0.705471 0.126 Uiso 1 1 calc R U . . .
H39C H 0.875047 0.351865 0.671655 0.126 Uiso 1 1 calc R U . . .
C391 C 0.8322(2) 0.18732(19) 0.73761(15) 0.0507(12) Uani 1 1 d . . . . .
H39D H 0.841468 0.147876 0.750065 0.061 Uiso 1 1 calc R U . . .
H39E H 0.866028 0.187474 0.727050 0.061 Uiso 1 1 calc R U . . .
C392 C 0.7903(3) 0.2102(3) 0.70715(18) 0.0749(19) Uani 1 1 d . . . . .
H39F H 0.760654 0.200940 0.716333 0.090 Uiso 1 1 calc R U . . .
H39G H 0.774005 0.251616 0.698418 0.090 Uiso 1 1 calc R U . . .
C393 C 0.8183(3) 0.1841(2) 0.67625(16) 0.0596(14) Uani 1 1 d . . . . .
H39H H 0.849814 0.190813 0.668490 0.072 Uiso 1 1 calc R U . . .
H39I H 0.832179 0.143017 0.684660 0.072 Uiso 1 1 calc R U . . .
C394 C 0.7797(3) 0.2088(2) 0.64511(19) 0.0768(19) Uani 1 1 d . . . . .
H39J H 0.798624 0.191432 0.625787 0.115 Uiso 1 1 calc R U . . .
H39K H 0.748812 0.201655 0.652659 0.115 Uiso 1 1 calc R U . . .
H39L H 0.766429 0.249402 0.636506 0.115 Uiso 1 1 calc R U . . .
N395 N 0.42482(19) 0.7323(2) 0.76847(13) 0.0585(11) Uani 1 1 d . . . . .
C396 C 0.4058(2) 0.7266(3) 0.73642(17) 0.0655(14) Uani 1 1 d . U . . .
H39M H 0.371007 0.760981 0.727369 0.079 Uiso 1 1 calc R U . . .
H39N H 0.398162 0.694617 0.744509 0.079 Uiso 1 1 calc R U . . .
C397 C 0.4450(3) 0.7177(4) 0.70537(19) 0.0782(17) Uani 1 1 d . U . . .
H39P H 0.482195 0.689029 0.714855 0.094 Uiso 1 1 calc R U . . .
H39Q H 0.445677 0.753257 0.692988 0.094 Uiso 1 1 calc R U . . .
C398 C 0.4286(3) 0.6987(4) 0.6785(2) 0.097(2) Uani 1 1 d . U . . .
H39R H 0.451680 0.699676 0.657208 0.116 Uiso 1 1 calc R U . . .
H39S H 0.437280 0.659047 0.689412 0.116 Uiso 1 1 calc R U . . .
C399 C 0.3735(3) 0.7299(5) 0.6667(3) 0.117(3) Uani 1 1 d . U . . .
H39T H 0.367905 0.713870 0.649624 0.175 Uiso 1 1 calc R U . . .
H39U H 0.349948 0.728300 0.687259 0.175 Uiso 1 1 calc R U . . .
H39V H 0.364400 0.769076 0.654939 0.175 Uiso 1 1 calc R U . . .
C400 C 0.4345(3) 0.7827(3) 0.75846(18) 0.0643(14) Uani 1 1 d . . . . .
H40A H 0.453019 0.780774 0.778973 0.077 Uiso 1 1 calc R U . . .
H40B H 0.459667 0.779507 0.738116 0.077 Uiso 1 1 calc R U . . .
C401 C 0.3844(3) 0.8396(3) 0.7482(3) 0.091(3) Uani 1 1 d . . . . .
H40C H 0.367777 0.843575 0.726115 0.109 Uiso 1 1 calc R U . . .
H40D H 0.357485 0.841939 0.767504 0.109 Uiso 1 1 calc R U . . .
C402 C 0.3962(3) 0.8875(3) 0.7422(2) 0.087(2) Uani 1 1 d . . . . .
H40E H 0.423104 0.885243 0.722910 0.104 Uiso 1 1 calc R U . . .
H40F H 0.412684 0.883691 0.764298 0.104 Uiso 1 1 calc R U . . .
C403 C 0.3461(4) 0.9439(4) 0.7320(3) 0.099(3) Uani 1 1 d . . . . .
H40G H 0.355998 0.973557 0.728305 0.148 Uiso 1 1 calc R U . . .
H40H H 0.330028 0.948270 0.709752 0.148 Uiso 1 1 calc R U . . .
H40I H 0.319606 0.946718 0.751151 0.148 Uiso 1 1 calc R U . . .
C404 C 0.3808(2) 0.7371(3) 0.79647(17) 0.0624(14) Uani 1 1 d . U . . .
H40J H 0.344941 0.764882 0.784502 0.075 Uiso 1 1 calc R U . . .
H40K H 0.381358 0.700319 0.805190 0.075 Uiso 1 1 calc R U . . .
C405 C 0.3850(3) 0.7538(3) 0.82855(19) 0.0700(15) Uani 1 1 d . U . . .
H40L H 0.389576 0.787812 0.820458 0.084 Uiso 1 1 calc R U . . .
H40M H 0.417308 0.723169 0.843485 0.084 Uiso 1 1 calc R U . . .
C406 C 0.3338(3) 0.7657(3) 0.8505(2) 0.0828(18) Uani 1 1 d D U . . .
H40N H 0.301398 0.790816 0.834414 0.099 Uiso 0.5 1 calc R U P H 1
H40O H 0.332973 0.729965 0.862040 0.099 Uiso 0.5 1 calc R U P H 1
H40W H 0.304799 0.786768 0.831718 0.099 Uiso 0.5 1 calc R U P I 2
H40X H 0.336338 0.728021 0.859537 0.099 Uiso 0.5 1 calc R U P I 2
C407 C 0.3310(5) 0.7922(6) 0.8786(3) 0.067(3) Uani 0.5 1 d D U P J 1
H40P H 0.297440 0.799021 0.892048 0.101 Uiso 0.5 1 calc R U P J 1
H40Q H 0.362572 0.767070 0.894916 0.101 Uiso 0.5 1 calc R U P J 1
H40R H 0.331002 0.827911 0.867294 0.101 Uiso 0.5 1 calc R U P J 1
C40B C 0.3069(7) 0.7903(7) 0.8793(4) 0.085(4) Uani 0.5 1 d D U P J 2
H40Y H 0.272984 0.788184 0.884582 0.128 Uiso 0.5 1 calc R U P J 2
H40Z H 0.330785 0.769756 0.900691 0.128 Uiso 0.5 1 calc R U P J 2
H401 H 0.298605 0.829698 0.872306 0.128 Uiso 0.5 1 calc R U P J 2
C408 C 0.4790(2) 0.6822(2) 0.78353(17) 0.0569(13) Uani 1 1 d . . . . .
H40S H 0.487253 0.685217 0.806332 0.068 Uiso 1 1 calc R U . . .
H40T H 0.508035 0.682946 0.766541 0.068 Uiso 1 1 calc R U . . .
C409 C 0.4796(2) 0.6261(3) 0.79030(18) 0.0641(15) Uani 1 1 d . . . . .
H40U H 0.463248 0.626077 0.769442 0.077 Uiso 1 1 calc R U . . .
H40V H 0.457979 0.620364 0.811636 0.077 Uiso 1 1 calc R U . . .
C410 C 0.5387(3) 0.5786(3) 0.7963(2) 0.0774(18) Uani 1 1 d . . . . .
H41A H 0.560781 0.587012 0.776069 0.093 Uiso 1 1 calc R U . . .
H41B H 0.553553 0.576944 0.818449 0.093 Uiso 1 1 calc R U . . .
C411 C 0.5439(3) 0.5214(3) 0.7997(2) 0.0780(18) Uani 1 1 d . . . . .
H41C H 0.582331 0.492562 0.803527 0.117 Uiso 1 1 calc R U . . .
H41D H 0.522789 0.512361 0.820074 0.117 Uiso 1 1 calc R U . . .
H41E H 0.530019 0.522431 0.777684 0.117 Uiso 1 1 calc R U . . .
N412 N 0.78366(14) 0.72884(15) 0.76502(10) 0.0395(8) Uani 1 1 d . . . . .
C413 C 0.8031(2) 0.7573(2) 0.78275(13) 0.0486(12) Uani 1 1 d . . . . .
H41F H 0.833971 0.727707 0.799239 0.058 Uiso 1 1 calc R U . . .
H41G H 0.817093 0.779249 0.763953 0.058 Uiso 1 1 calc R U . . .
C414 C 0.7609(2) 0.7958(3) 0.80348(16) 0.0610(14) Uani 1 1 d . . . . .
H41H H 0.741622 0.776562 0.819388 0.073 Uiso 1 1 calc R U . . .
H41I H 0.733663 0.829964 0.786619 0.073 Uiso 1 1 calc R U . . .
C415 C 0.7875(3) 0.8123(3) 0.82595(18) 0.0770(18) Uani 1 1 d . . . . .
H41J H 0.814821 0.821355 0.811261 0.092 Uiso 1 1 calc R U . . .
H41K H 0.759345 0.846752 0.832302 0.092 Uiso 1 1 calc R U . . .
C416 C 0.8153(4) 0.7671(4) 0.86003(19) 0.094(2) Uani 1 1 d . . . . .
H41L H 0.831421 0.780307 0.873091 0.141 Uiso 1 1 calc R U . . .
H41M H 0.788368 0.758499 0.875051 0.141 Uiso 1 1 calc R U . . .
H41N H 0.843899 0.733077 0.853989 0.141 Uiso 1 1 calc R U . . .
C417 C 0.73603(18) 0.77283(18) 0.73940(12) 0.0388(9) Uani 1 1 d . . . . .
H41O H 0.705450 0.794701 0.753318 0.047 Uiso 1 1 calc R U . . .
H41P H 0.723745 0.753346 0.728531 0.047 Uiso 1 1 calc R U . . .
C418 C 0.74874(19) 0.81386(19) 0.70919(12) 0.0428(10) Uani 1 1 d . . . . .
H41Q H 0.753607 0.839163 0.719329 0.051 Uiso 1 1 calc R U . . .
H41R H 0.783191 0.792503 0.697787 0.051 Uiso 1 1 calc R U . . .
C419 C 0.70308(19) 0.84847(18) 0.68127(12) 0.0406(9) Uani 1 1 d . . . . .
H41S H 0.668565 0.869078 0.692887 0.049 Uiso 1 1 calc R U . . .
H41T H 0.698687 0.823038 0.670973 0.049 Uiso 1 1 calc R U . . .
C420 C 0.7140(2) 0.89032(19) 0.65127(12) 0.0437(10) Uani 1 1 d . . . . .
H42A H 0.683647 0.911823 0.633814 0.065 Uiso 1 1 calc R U . . .
H42B H 0.717687 0.916055 0.661297 0.065 Uiso 1 1 calc R U . . .
H42C H 0.747798 0.870032 0.639391 0.065 Uiso 1 1 calc R U . . .
C421 C 0.83148(18) 0.6937(2) 0.74514(13) 0.0459(11) Uani 1 1 d . . . . .
H42D H 0.845713 0.718061 0.729249 0.055 Uiso 1 1 calc R U . . .
H42E H 0.860679 0.664287 0.762872 0.055 Uiso 1 1 calc R U . . .
C422 C 0.8201(2) 0.6655(3) 0.7229(2) 0.0722(17) Uani 1 1 d . . . . .
H42F H 0.808955 0.638314 0.738660 0.087 Uiso 1 1 calc R U . . .
H42G H 0.789674 0.694043 0.705775 0.087 Uiso 1 1 calc R U . . .
C423 C 0.8697(3) 0.6355(3) 0.7027(2) 0.086(2) Uani 1 1 d . . . . .
H42H H 0.886443 0.660324 0.694060 0.103 Uiso 0.560(16) 1 calc R U P K 1
H42I H 0.895689 0.601792 0.720556 0.103 Uiso 0.560(16) 1 calc R U P K 1
H42V H 0.903492 0.626705 0.714159 0.103 Uiso 0.440(16) 1 calc R U P K 2
H42W H 0.872616 0.600497 0.700433 0.103 Uiso 0.440(16) 1 calc R U P K 2
C424 C 0.8678(4) 0.6169(5) 0.6727(3) 0.063(3) Uani 0.560(16) 1 d . . P K 1
H42J H 0.904557 0.598400 0.663520 0.095 Uiso 0.560(16) 1 calc R U P K 1
H42K H 0.853352 0.590411 0.680393 0.095 Uiso 0.560(16) 1 calc R U P K 1
H42L H 0.844029 0.649434 0.653675 0.095 Uiso 0.560(16) 1 calc R U P K 1
C42B C 0.8585(6) 0.6762(6) 0.6696(4) 0.072(5) Uani 0.440(16) 1 d . . P K 2
H42X H 0.888331 0.662022 0.653281 0.108 Uiso 0.440(16) 1 calc R U P K 2
H42Y H 0.824404 0.684617 0.659432 0.108 Uiso 0.440(16) 1 calc R U P K 2
H42Z H 0.854970 0.710561 0.673021 0.108 Uiso 0.440(16) 1 calc R U P K 2
C425 C 0.76268(19) 0.6934(2) 0.79269(13) 0.0462(11) Uani 1 1 d . . . . .
H42M H 0.752108 0.674093 0.780457 0.055 Uiso 1 1 calc R U . . .
H42N H 0.729511 0.718608 0.803359 0.055 Uiso 1 1 calc R U . . .
C426 C 0.8036(2) 0.6495(3) 0.82272(16) 0.0643(16) Uani 1 1 d . . . . .
H42O H 0.834506 0.620718 0.812792 0.077 Uiso 1 1 calc R U . . .
H42P H 0.818117 0.667716 0.833048 0.077 Uiso 1 1 calc R U . . .
C427 C 0.7779(2) 0.6216(2) 0.85169(15) 0.0581(14) Uani 1 1 d . . . . .
H42Q H 0.766687 0.600251 0.841928 0.070 Uiso 1 1 calc R U . . .
H42R H 0.744853 0.650715 0.859979 0.070 Uiso 1 1 calc R U . . .
C428 C 0.8173(2) 0.5821(2) 0.88321(14) 0.0546(12) Uani 1 1 d . . . . .
H42S H 0.799528 0.564481 0.901712 0.082 Uiso 1 1 calc R U . . .
H42T H 0.849742 0.552933 0.875107 0.082 Uiso 1 1 calc R U . . .
H42U H 0.827931 0.603342 0.893139 0.082 Uiso 1 1 calc R U . . .
N429 N 0.28356(18) 0.2660(2) 0.76836(13) 0.0596(11) Uani 1 1 d . U . . .
C430 C 0.2415(2) 0.2621(2) 0.75082(14) 0.0454(10) Uani 1 1 d . . . . .
H43A H 0.260750 0.233741 0.737201 0.054 Uiso 1 1 calc R U . . .
H43B H 0.221037 0.248196 0.769878 0.054 Uiso 1 1 calc R U . . .
C431 C 0.2011(2) 0.3162(2) 0.72584(14) 0.0516(12) Uani 1 1 d . . . . .
H43C H 0.219917 0.327001 0.704194 0.062 Uiso 1 1 calc R U . . .
H43D H 0.185308 0.346570 0.737884 0.062 Uiso 1 1 calc R U . . .
C432 C 0.1563(2) 0.3086(2) 0.71519(15) 0.0532(12) Uani 1 1 d . . . . .
H43E H 0.133958 0.303968 0.736333 0.064 Uiso 1 1 calc R U . . .
H43F H 0.172818 0.273889 0.707290 0.064 Uiso 1 1 calc R U . . .
C433 C 0.1193(3) 0.3588(2) 0.68484(16) 0.0656(15) Uani 1 1 d . . . . .
H43G H 0.090910 0.352097 0.678816 0.098 Uiso 1 1 calc R U . . .
H43H H 0.102254 0.393115 0.692711 0.098 Uiso 1 1 calc R U . . .
H43I H 0.141109 0.363041 0.663672 0.098 Uiso 1 1 calc R U . . .
C434 C 0.2545(3) 0.3034(4) 0.7941(2) 0.0797(17) Uani 1 1 d . U . . .
H43J H 0.282145 0.305387 0.805902 0.096 Uiso 1 1 calc R U . . .
H43K H 0.229544 0.341943 0.779927 0.096 Uiso 1 1 calc R U . . .
C435 C 0.2215(3) 0.2824(5) 0.8233(2) 0.100(2) Uani 1 1 d . U . . .
H43L H 0.182634 0.305266 0.815771 0.120 Uiso 1 1 calc R U . . .
H43M H 0.232961 0.243221 0.824016 0.120 Uiso 1 1 calc R U . . .
C436 C 0.2256(3) 0.2837(4) 0.8595(2) 0.095(2) Uani 1 1 d . U . . .
H43N H 0.213188 0.322949 0.859328 0.114 Uiso 1 1 calc R U . . .
H43O H 0.264362 0.261161 0.867370 0.114 Uiso 1 1 calc R U . . .
C437 C 0.1932(2) 0.2618(3) 0.88602(18) 0.0635(14) Uani 1 1 d . U . . .
H43P H 0.197888 0.263961 0.909756 0.095 Uiso 1 1 calc R U . . .
H43Q H 0.154543 0.284490 0.878836 0.095 Uiso 1 1 calc R U . . .
H43R H 0.205787 0.222619 0.886888 0.095 Uiso 1 1 calc R U . . .
C438 C 0.3245(3) 0.2079(4) 0.78730(19) 0.0792(18) Uani 1 1 d . U . . .
H43S H 0.342337 0.185920 0.769677 0.095 Uiso 1 1 calc R U . . .
H43T H 0.305700 0.189579 0.804645 0.095 Uiso 1 1 calc R U . . .
C439 C 0.3683(3) 0.2075(5) 0.8073(3) 0.109(3) Uani 1 1 d . U . . .
H43U H 0.382703 0.231059 0.790589 0.131 Uiso 1 1 calc R U . . .
H43V H 0.350684 0.225096 0.827048 0.131 Uiso 1 1 calc R U . . .
C440 C 0.4112(4) 0.1553(5) 0.8214(3) 0.115(3) Uani 1 1 d D U . . .
H44A H 0.436983 0.159641 0.833398 0.138 Uiso 1 1 calc R U . . .
H44B H 0.430542 0.138823 0.801542 0.138 Uiso 1 1 calc R U . . .
C441 C 0.3957(5) 0.1163(5) 0.8470(4) 0.138(4) Uani 1 1 d . U . . .
H44C H 0.428437 0.080208 0.855798 0.207 Uiso 1 1 calc R U . . .
H44D H 0.377420 0.131716 0.867167 0.207 Uiso 1 1 calc R U . . .
H44E H 0.370969 0.110865 0.835261 0.207 Uiso 1 1 calc R U . . .
C442 C 0.3107(3) 0.2946(3) 0.7405(2) 0.076(2) Uani 1 1 d . . . . .
H44F H 0.282385 0.333003 0.728559 0.091 Uiso 1 1 calc R U . . .
H44G H 0.336541 0.298194 0.752973 0.091 Uiso 1 1 calc R U . . .
C443 C 0.3410(3) 0.2650(3) 0.71219(17) 0.0612(14) Uani 1 1 d . . . . .
H44H H 0.375308 0.231225 0.722767 0.073 Uiso 1 1 calc R U . . .
H44I H 0.318593 0.252554 0.703814 0.073 Uiso 1 1 calc R U . . .
C444 C 0.3540(3) 0.3025(3) 0.68070(19) 0.0697(17) Uani 1 1 d . . . . .
H44J H 0.319827 0.337399 0.671180 0.084 Uiso 1 1 calc R U . . .
H44K H 0.378168 0.313088 0.688927 0.084 Uiso 1 1 calc R U . . .
C445 C 0.3812(3) 0.2751(3) 0.65108(17) 0.0630(14) Uani 1 1 d . . . . .
H44L H 0.388726 0.301253 0.631360 0.095 Uiso 1 1 calc R U . . .
H44M H 0.415505 0.241002 0.660175 0.095 Uiso 1 1 calc R U . . .
H44N H 0.357141 0.265323 0.642421 0.095 Uiso 1 1 calc R U . . .
N446 N 1.00413(16) -0.32171(15) 1.01085(9) 0.0407(8) Uani 1 1 d . . . . .
C447 C 1.0483(2) -0.3042(2) 0.99873(13) 0.0469(10) Uani 1 1 d . U . . .
H44O H 1.076781 -0.331503 0.986630 0.056 Uiso 1 1 calc R U . . .
H44P H 1.031796 -0.267151 0.980666 0.056 Uiso 1 1 calc R U . . .
C448 C 1.0756(3) -0.3001(3) 1.02764(15) 0.0610(13) Uani 1 1 d . U . . .
H44Q H 1.090440 -0.335932 1.046851 0.073 Uiso 1 1 calc R U . . .
H44R H 1.048626 -0.269864 1.038297 0.073 Uiso 1 1 calc R U . . .
C449 C 1.1214(3) -0.2875(4) 1.01170(19) 0.0757(16) Uani 1 1 d . U . . .
H44S H 1.107072 -0.253972 0.990734 0.091 Uiso 1 1 calc R U . . .
H44T H 1.149985 -0.319575 1.003257 0.091 Uiso 1 1 calc R U . . .
C450 C 1.1464(4) -0.2768(5) 1.0387(3) 0.104(3) Uani 1 1 d . U . . .
H45D H 1.175745 -0.268797 1.027435 0.156 Uiso 1 1 calc R U . . .
H45E H 1.118392 -0.244531 1.046783 0.156 Uiso 1 1 calc R U . . .
H45F H 1.161287 -0.310106 1.059301 0.156 Uiso 1 1 calc R U . . .
C451 C 1.02778(19) -0.38071(18) 1.03578(11) 0.0415(10) Uani 1 1 d . . . . .
H45G H 0.997899 -0.390180 1.043008 0.050 Uiso 1 1 calc R U . . .
H45H H 1.041908 -0.380921 1.057687 0.050 Uiso 1 1 calc R U . . .
C452 C 1.0733(2) -0.4267(2) 1.02068(15) 0.0556(13) Uani 1 1 d . . . . .
H45I H 1.106571 -0.422771 1.018175 0.067 Uiso 1 1 calc R U . . .
H45J H 1.062262 -0.423226 0.996671 0.067 Uiso 1 1 calc R U . . .
C453 C 1.0850(2) -0.4846(2) 1.04607(16) 0.0598(14) Uani 1 1 d . . . . .
H45K H 1.119851 -0.513669 1.039338 0.072 Uiso 1 1 calc R U . . .
H45L H 1.089603 -0.485004 1.070803 0.072 Uiso 1 1 calc R U . . .
C454 C 1.0413(3) -0.4998(2) 1.04558(19) 0.0701(16) Uani 1 1 d . . . . .
H45M H 1.051385 -0.536935 1.062266 0.105 Uiso 1 1 calc R U . . .
H45N H 1.006781 -0.471807 1.052834 0.105 Uiso 1 1 calc R U . . .
H45O H 1.037064 -0.500506 1.021332 0.105 Uiso 1 1 calc R U . . .
C455 C 0.97934(19) -0.31740(19) 0.97718(12) 0.0421(10) Uani 1 1 d . . . . .
H45P H 0.963922 -0.278002 0.962145 0.050 Uiso 1 1 calc R U . . .
H45Q H 1.009076 -0.340990 0.963588 0.050 Uiso 1 1 calc R U . . .
C456 C 0.93547(19) -0.3343(2) 0.98214(12) 0.0436(10) Uani 1 1 d . . . . .
H45R H 0.905315 -0.311715 0.995970 0.052 Uiso 1 1 calc R U . . .
H45S H 0.950487 -0.374463 0.995652 0.052 Uiso 1 1 calc R U . . .
C457 C 0.9142(2) -0.3248(2) 0.94546(13) 0.0500(11) Uani 1 1 d . . . . .
H45T H 0.944835 -0.347031 0.931762 0.060 Uiso 1 1 calc R U . . .
H45U H 0.899612 -0.284578 0.932165 0.060 Uiso 1 1 calc R U . . .
C458 C 0.8695(2) -0.3411(3) 0.94787(14) 0.0557(12) Uani 1 1 d . . . . .
H45V H 0.857338 -0.334141 0.923680 0.084 Uiso 1 1 calc R U . . .
H45W H 0.883917 -0.381051 0.960543 0.084 Uiso 1 1 calc R U . . .
H45X H 0.838680 -0.318578 0.960946 0.084 Uiso 1 1 calc R U . . .
C459 C 0.9615(2) -0.2839(2) 1.03199(13) 0.0468(10) Uani 1 1 d . . . . .
H45Y H 0.979225 -0.288967 1.053969 0.056 Uiso 1 1 calc R U . . .
H45Z H 0.933910 -0.296691 1.039577 0.056 Uiso 1 1 calc R U . . .
C460 C 0.9321(2) -0.2216(2) 1.01281(17) 0.0606(14) Uani 1 1 d . . . . .
H46A H 0.913502 -0.215520 0.990901 0.073 Uiso 1 1 calc R U . . .
H46B H 0.958853 -0.207694 1.005548 0.073 Uiso 1 1 calc R U . . .
C461 C 0.8904(3) -0.1891(3) 1.0373(2) 0.0731(17) Uani 1 1 d . . . . .
H46C H 0.863117 -0.202480 1.043679 0.088 Uiso 1 1 calc R U . . .
H46D H 0.909071 -0.197267 1.059675 0.088 Uiso 1 1 calc R U . . .
C462 C 0.8614(3) -0.1268(3) 1.0206(3) 0.100(3) Uani 1 1 d . . . . .
H46E H 0.835253 -0.108252 1.037528 0.150 Uiso 1 1 calc R U . . .
H46F H 0.888060 -0.113082 1.014714 0.150 Uiso 1 1 calc R U . . .
H46G H 0.842076 -0.118298 0.998708 0.150 Uiso 1 1 calc R U . . .
N463 N 1.0008(3) 0.1894(2) 0.46480(13) 0.0709(13) Uani 1 1 d . U . . .
C464 C 1.0406(3) 0.1829(4) 0.4335(2) 0.088(2) Uani 1 1 d . U . . .
H46H H 1.042668 0.153477 0.423986 0.106 Uiso 1 1 calc R U . . .
H46I H 1.025106 0.218617 0.414232 0.106 Uiso 1 1 calc R U . . .
C465 C 1.0978(4) 0.1680(5) 0.4418(2) 0.105(2) Uani 1 1 d . U . . .
H46J H 1.116806 0.128959 0.457310 0.126 Uiso 1 1 calc R U . . .
H46K H 1.096612 0.193358 0.454895 0.126 Uiso 1 1 calc R U . . .
C466 C 1.1309(4) 0.1738(5) 0.4048(3) 0.120(3) Uani 1 1 d D U . . .
H46L H 1.170257 0.155845 0.410512 0.144 Uiso 1 1 calc R U . . .
H46M H 1.126188 0.154069 0.389721 0.144 Uiso 1 1 calc R U . . .
C467 C 1.1119(5) 0.2311(6) 0.3856(3) 0.147(4) Uani 1 1 d D U . . .
H46N H 1.132470 0.233476 0.363491 0.221 Uiso 1 1 calc DR U . . .
H46O H 1.073132 0.248781 0.379603 0.221 Uiso 1 1 calc R U . . .
H46P H 1.117151 0.250555 0.400371 0.221 Uiso 1 1 calc R U . . .
C468 C 1.0232(3) 0.1365(2) 0.49638(16) 0.0751(17) Uani 1 1 d D U . . .
H46Q H 1.051232 0.136008 0.509464 0.090 Uiso 0.5 1 calc R U P L 1
H46R H 0.993284 0.137796 0.513074 0.090 Uiso 0.5 1 calc R U P L 1
H46U H 1.058767 0.129949 0.503571 0.090 Uiso 0.5 1 calc R U P M 2
H46V H 0.998385 0.145266 0.516606 0.090 Uiso 0.5 1 calc R U P M 2
C469 C 1.0479(9) 0.0832(5) 0.4848(4) 0.077(4) Uani 0.5 1 d D U P N 1
H46S H 1.075823 0.082510 0.466476 0.093 Uiso 0.5 1 calc R U P N 1
H46T H 1.019492 0.080263 0.474611 0.093 Uiso 0.5 1 calc R U P N 1
C470 C 1.0736(8) 0.0353(5) 0.5185(4) 0.082(3) Uani 0.5 1 d D U P N 1
H47A H 1.102941 0.038693 0.527047 0.099 Uiso 0.5 1 calc R U P N 1
H47B H 1.045591 0.040509 0.537134 0.099 Uiso 0.5 1 calc R U P N 1
C471 C 1.0969(8) -0.0227(6) 0.5153(4) 0.090(4) Uani 0.5 1 d D U P N 1
H47C H 1.112174 -0.049705 0.538630 0.135 Uiso 0.5 1 calc R U P N 1
H47D H 1.068233 -0.027503 0.507730 0.135 Uiso 0.5 1 calc R U P N 1
H47E H 1.125801 -0.029326 0.497604 0.135 Uiso 0.5 1 calc R U P N 1
C47A C 1.0316(9) 0.0811(5) 0.4928(4) 0.080(4) Uani 0.5 1 d D U P N 2
H47X H 0.997509 0.087722 0.483137 0.096 Uiso 0.5 1 calc R U P N 2
H47Y H 1.060367 0.068822 0.475079 0.096 Uiso 0.5 1 calc R U P N 2
C47B C 1.0475(8) 0.0338(6) 0.5273(4) 0.087(4) Uani 0.5 1 d D U P N 2
H47Z H 1.081634 0.027303 0.536957 0.104 Uiso 0.5 1 calc R U P N 2
H471 H 1.018809 0.046246 0.545038 0.104 Uiso 0.5 1 calc R U P N 2
C47C C 1.0559(9) -0.0209(6) 0.5243(4) 0.102(4) Uani 0.5 1 d D U P N 2
H472 H 1.066003 -0.048533 0.547867 0.153 Uiso 0.5 1 calc R U P N 2
H473 H 1.022140 -0.015569 0.515567 0.153 Uiso 0.5 1 calc R U P N 2
H474 H 1.085136 -0.034563 0.507463 0.153 Uiso 0.5 1 calc R U P N 2
C472 C 0.9481(3) 0.2015(3) 0.45002(16) 0.0676(16) Uani 1 1 d . . . . .
H47F H 0.953595 0.167157 0.444919 0.081 Uiso 1 1 calc R U . . .
H47G H 0.939385 0.231101 0.426960 0.081 Uiso 1 1 calc R U . . .
C473 C 0.8996(3) 0.2202(3) 0.47402(15) 0.0710(17) Uani 1 1 d . . . . .
H47H H 0.888986 0.258163 0.475693 0.085 Uiso 1 1 calc R U . . .
H47I H 0.909343 0.194009 0.498407 0.085 Uiso 1 1 calc R U . . .
C474 C 0.8516(3) 0.2212(3) 0.45859(19) 0.084(2) Uani 1 1 d . . . . .
H47J H 0.843142 0.245950 0.433770 0.100 Uiso 1 1 calc R U . . .
H47K H 0.861843 0.182822 0.457883 0.100 Uiso 1 1 calc R U . . .
C475 C 0.8023(4) 0.2420(6) 0.4810(3) 0.123(4) Uani 1 1 d . . . . .
H47L H 0.772208 0.242338 0.470808 0.184 Uiso 1 1 calc R U . . .
H47M H 0.810550 0.217129 0.505480 0.184 Uiso 1 1 calc R U . . .
H47N H 0.791878 0.280163 0.481404 0.184 Uiso 1 1 calc R U . . .
C476 C 0.9936(4) 0.2363(3) 0.47885(17) 0.0794(18) Uani 1 1 d . U . . .
H47O H 1.029086 0.226067 0.488596 0.095 Uiso 1 1 calc R U . . .
H47P H 0.967916 0.239479 0.498939 0.095 Uiso 1 1 calc R U . . .
C477 C 0.9723(5) 0.2941(3) 0.4512(2) 0.104(2) Uani 1 1 d . U . . .
H47Q H 1.001515 0.294558 0.434268 0.125 Uiso 1 1 calc R U . . .
H47R H 0.941400 0.301279 0.437251 0.125 Uiso 1 1 calc R U . . .
C478 C 0.9536(6) 0.3401(4) 0.4701(3) 0.132(3) Uani 1 1 d . U . . .
H47S H 0.986015 0.335701 0.480640 0.159 Uiso 1 1 calc R U . . .
H47T H 0.929792 0.334434 0.489982 0.159 Uiso 1 1 calc R U . . .
C479 C 0.9226(6) 0.4007(4) 0.4459(3) 0.152(4) Uani 1 1 d . U . . .
H47U H 0.912206 0.427317 0.460081 0.228 Uiso 1 1 calc R U . . .
H47V H 0.946071 0.407345 0.426399 0.228 Uiso 1 1 calc DR U . . .
H47W H 0.889733 0.406075 0.435760 0.228 Uiso 1 1 calc R U . . .
N480 N 0.6277(3) -0.0146(2) 0.91828(16) 0.0935(17) Uani 1 1 d D U . . .
C481 C 0.6830(4) -0.0648(4) 0.9380(3) 0.099(2) Uani 1 1 d D U . . .
H48A H 0.709536 -0.050817 0.935403 0.119 Uiso 1 1 calc R U . . .
H48B H 0.675917 -0.075470 0.963915 0.119 Uiso 1 1 calc R U . . .
C482 C 0.7069(4) -0.1129(4) 0.9260(3) 0.139(4) Uani 1 1 d D U . . .
H48C H 0.676670 -0.118352 0.921153 0.166 Uiso 1 1 calc R U . . .
H48D H 0.722913 -0.103615 0.902596 0.166 Uiso 1 1 calc R U . . .
C483 C 0.7461(4) -0.1646(5) 0.9453(3) 0.151(4) Uani 1 1 d D U . . .
H48E H 0.726186 -0.179358 0.964359 0.181 Uiso 1 1 calc R U . . .
H48F H 0.759162 -0.188860 0.928935 0.181 Uiso 1 1 calc R U . . .
C484 C 0.7922(4) -0.1762(6) 0.9620(3) 0.141(4) Uani 1 1 d D U . . .
H48G H 0.812633 -0.216551 0.973695 0.211 Uiso 1 1 calc R U . . .
H48H H 0.815120 -0.164897 0.944116 0.211 Uiso 1 1 calc R U . . .
H48I H 0.781760 -0.155285 0.979954 0.211 Uiso 1 1 calc R U . . .
C485 C 0.5864(4) -0.0320(5) 0.9227(3) 0.116(3) Uani 1 1 d D U . . .
H48J H 0.551970 0.002001 0.912512 0.140 Uiso 1 1 calc R U . . .
H48K H 0.596626 -0.057345 0.907268 0.140 Uiso 1 1 calc R U . . .
C486 C 0.5745(4) -0.0584(5) 0.9558(3) 0.124(3) Uani 1 1 d D U . . .
H48L H 0.580097 -0.043831 0.974111 0.149 Uiso 1 1 calc R U . . .
H48M H 0.600796 -0.099063 0.961391 0.149 Uiso 1 1 calc R U . . .
C487 C 0.5177(6) -0.0511(7) 0.9591(4) 0.163(4) Uani 1 1 d D U . . .
H48N H 0.492452 -0.014181 0.963631 0.196 Uiso 1 1 calc R U . . .
H48O H 0.506479 -0.050689 0.936103 0.196 Uiso 1 1 calc R U . . .
C488 C 0.5126(7) -0.0939(7) 0.9870(5) 0.176(5) Uani 1 1 d D U . . .
H48P H 0.474849 -0.086683 0.987709 0.263 Uiso 1 1 calc R U . . .
H48Q H 0.536802 -0.130483 0.982461 0.263 Uiso 1 1 calc R U . . .
H48R H 0.522762 -0.093942 1.010015 0.263 Uiso 1 1 calc R U . . .
C489 C 0.6108(4) 0.0286(3) 0.9354(2) 0.088(2) Uani 1 1 d D U . . .
H48S H 0.609785 0.013034 0.961636 0.106 Uiso 1 1 calc R U . . .
H48T H 0.573550 0.058737 0.926930 0.106 Uiso 1 1 calc R U . . .
C490 C 0.6485(5) 0.0521(4) 0.9276(3) 0.128(3) Uani 1 1 d . U . . .
H49A H 0.685556 0.022219 0.936695 0.154 Uiso 1 1 calc DR U . . .
H49B H 0.650220 0.066854 0.901378 0.154 Uiso 1 1 calc R U . . .
C491 C 0.6289(6) 0.0998(5) 0.9455(4) 0.132(3) Uani 1 1 d . U . . .
H49C H 0.592170 0.128930 0.935432 0.158 Uiso 1 1 calc R U . . .
H49D H 0.624294 0.084252 0.971254 0.158 Uiso 1 1 calc R U . . .
C492 C 0.6597(5) 0.1276(6) 0.9436(4) 0.144(4) Uani 1 1 d . U . . .
H49E H 0.640907 0.156482 0.956513 0.216 Uiso 1 1 calc R U . . .
H49F H 0.695846 0.100286 0.954568 0.216 Uiso 1 1 calc R U . . .
H49G H 0.663497 0.145277 0.918495 0.216 Uiso 1 1 calc R U . . .
C493 C 0.6423(5) -0.0015(4) 0.8798(2) 0.124(3) Uani 1 1 d D U . . .
H49H H 0.639783 -0.027225 0.868809 0.149 Uiso 1 1 calc R U . . .
H49I H 0.680930 -0.010031 0.878848 0.149 Uiso 1 1 calc R U . . .
C494 C 0.6080(6) 0.0593(4) 0.8564(3) 0.135(3) Uani 1 1 d D U . . .
H49J H 0.624510 0.082525 0.857486 0.161 Uiso 1 1 calc DR U . . .
H49K H 0.570693 0.075831 0.865843 0.161 Uiso 1 1 calc R U . . .
C495 C 0.6052(6) 0.0599(5) 0.8162(3) 0.160(4) Uani 1 1 d D U . . .
H49L H 0.640550 0.032312 0.808835 0.191 Uiso 1 1 calc R U . . .
H49M H 0.594688 0.097673 0.799648 0.191 Uiso 1 1 calc DR U . . .
C496 C 0.5572(5) 0.0417(4) 0.8175(3) 0.138(4) Uani 1 1 d D U . . .
H49N H 0.551860 0.040618 0.793568 0.207 Uiso 1 1 calc R U . . .
H49O H 0.568452 0.004484 0.834389 0.207 Uiso 1 1 calc R U . . .
H49P H 0.522981 0.069287 0.825280 0.207 Uiso 1 1 calc R U . . .
N497 N 0.6129(2) 1.1427(2) 0.54863(12) 0.0576(11) Uani 1 1 d . . . . .
C498 C 0.6563(3) 1.0884(3) 0.57376(17) 0.0647(14) Uani 1 1 d . U . . .
H49Q H 0.656015 1.095945 0.596875 0.078 Uiso 1 1 calc R U . . .
H49R H 0.644782 1.059328 0.578567 0.078 Uiso 1 1 calc R U . . .
C499 C 0.7118(3) 1.0647(3) 0.56186(19) 0.0729(16) Uani 1 1 d . U . . .
H49S H 0.726363 1.090602 0.560350 0.087 Uiso 1 1 calc R U . . .
H49T H 0.712952 1.059971 0.537700 0.087 Uiso 1 1 calc R U . . .
C500 C 0.7480(3) 1.0060(3) 0.5889(2) 0.094(2) Uani 1 1 d . U . . .
H50A H 0.744963 1.010941 0.613220 0.112 Uiso 1 1 calc R U . . .
H50B H 0.733821 0.980150 0.589631 0.112 Uiso 1 1 calc R U . . .
C501 C 0.8061(4) 0.9802(4) 0.5793(3) 0.113(3) Uani 1 1 d . U . . .
H50C H 0.826496 0.943979 0.596998 0.170 Uiso 1 1 calc R U . . .
H50D H 0.809562 0.974335 0.555531 0.170 Uiso 1 1 calc R U . . .
H50E H 0.820709 1.005143 0.579134 0.170 Uiso 1 1 calc R U . . .
C502 C 0.6288(3) 1.1892(3) 0.53944(19) 0.0704(15) Uani 1 1 d . U . . .
H50F H 0.662892 1.177098 0.525807 0.084 Uiso 1 1 calc DR U . . .
H50G H 0.600084 1.223063 0.523266 0.084 Uiso 1 1 calc R U . . .
C503 C 0.6370(3) 1.2059(3) 0.5698(2) 0.0825(18) Uani 1 1 d . U . . .
H50H H 0.664249 1.172412 0.587081 0.099 Uiso 1 1 calc R U . . .
H50I H 0.602281 1.221954 0.582457 0.099 Uiso 1 1 calc R U . . .
C504 C 0.6570(5) 1.2499(4) 0.5554(3) 0.119(3) Uani 1 1 d . U . . .
H50J H 0.691586 1.232949 0.542895 0.142 Uiso 1 1 calc R U . . .
H50K H 0.629898 1.282176 0.537479 0.142 Uiso 1 1 calc R U . . .
C505 C 0.6655(6) 1.2704(6) 0.5815(3) 0.142(4) Uani 1 1 d . U . . .
H50L H 0.678034 1.297862 0.569861 0.212 Uiso 1 1 calc R U . . .
H50M H 0.631270 1.288436 0.593696 0.212 Uiso 1 1 calc R U . . .
H50N H 0.693119 1.239080 0.599127 0.212 Uiso 1 1 calc R U . . .
C506 C 0.6088(3) 1.1337(3) 0.51319(14) 0.0667(15) Uani 1 1 d . U . . .
H50O H 0.644179 1.124313 0.501116 0.080 Uiso 1 1 calc DR U . . .
H50P H 0.581004 1.169582 0.497898 0.080 Uiso 1 1 calc DR U . . .
C507 C 0.5943(4) 1.0880(3) 0.51540(16) 0.0797(17) Uani 1 1 d . U . . .
H50Q H 0.621102 1.051607 0.530876 0.096 Uiso 1 1 calc R U . . .
H50R H 0.557676 1.097719 0.525665 0.096 Uiso 1 1 calc R U . . .
C508 C 0.5949(4) 1.0838(4) 0.47746(16) 0.0867(19) Uani 1 1 d . U . . .
H50S H 0.629856 1.079581 0.466327 0.104 Uiso 1 1 calc R U . . .
H50T H 0.565137 1.119023 0.463043 0.104 Uiso 1 1 calc R U . . .
C509 C 0.5878(5) 1.0336(4) 0.4769(2) 0.105(2) Uani 1 1 d . U . . .
H50U H 0.588428 1.032394 0.452062 0.157 Uiso 1 1 calc R U . . .
H50V H 0.617587 0.998600 0.490721 0.157 Uiso 1 1 calc R U . . .
H50W H 0.552892 1.038027 0.487438 0.157 Uiso 1 1 calc R U . . .
C510 C 0.5598(2) 1.1589(3) 0.56844(16) 0.0620(14) Uani 1 1 d . . . . .
H51A H 0.550417 1.128414 0.572676 0.074 Uiso 1 1 calc R U . . .
H51B H 0.565668 1.161144 0.592152 0.074 Uiso 1 1 calc R U . . .
C511 C 0.5129(3) 1.2123(3) 0.5504(2) 0.0753(17) Uani 1 1 d . . . . .
H51C H 0.507478 1.211820 0.526084 0.090 Uiso 1 1 calc R U . . .
H51D H 0.519896 1.243938 0.548102 0.090 Uiso 1 1 calc R U . . .
C512 C 0.4616(3) 1.2202(4) 0.5725(2) 0.091(2) Uani 1 1 d . . . . .
H51E H 0.468959 1.218898 0.596889 0.109 Uiso 1 1 calc R U . . .
H51F H 0.431913 1.258479 0.561746 0.109 Uiso 1 1 calc R U . . .
C513 C 0.4411(5) 1.1812(6) 0.5762(4) 0.138(4) Uani 1 1 d . . . . .
H51G H 0.408467 1.191431 0.590900 0.206 Uiso 1 1 calc R U . . .
H51H H 0.431890 1.182775 0.552495 0.206 Uiso 1 1 calc R U . . .
H51I H 0.469124 1.142993 0.587817 0.206 Uiso 1 1 calc R U . . .
N514 N 0.4007(2) 0.68701(19) 1.01441(12) 0.0679(13) Uani 1 1 d . U . . .
C515 C 0.3618(4) 0.6942(3) 1.04594(17) 0.086(2) Uani 1 1 d . U . . .
H51J H 0.378141 0.698538 1.064883 0.103 Uiso 1 1 calc R U . . .
H51K H 0.359212 0.659194 1.055858 0.103 Uiso 1 1 calc R U . . .
C516 C 0.3038(4) 0.7438(3) 1.0377(2) 0.107(3) Uani 1 1 d . U . . .
H51L H 0.305932 0.778949 1.027118 0.128 Uiso 1 1 calc R U . . .
H51M H 0.286397 0.738898 1.019601 0.128 Uiso 1 1 calc R U . . .
C517 C 0.2685(4) 0.7494(4) 1.0702(2) 0.115(3) Uani 1 1 d . U . . .
H51N H 0.271290 0.712359 1.082917 0.138 Uiso 1 1 calc R U . . .
H51O H 0.230133 0.775694 1.062207 0.138 Uiso 1 1 calc R U . . .
C518 C 0.2832(5) 0.7703(5) 1.0962(3) 0.118(3) Uani 1 1 d . U . . .
H51P H 0.258616 0.772836 1.116535 0.177 Uiso 1 1 calc R U . . .
H51Q H 0.320870 0.744045 1.104863 0.177 Uiso 1 1 calc R U . . .
H51R H 0.279649 0.807477 1.084120 0.177 Uiso 1 1 calc R U . . .
C519 C 0.4146(3) 0.7354(3) 1.00201(19) 0.0749(16) Uani 1 1 d . U . . .
H51S H 0.437173 0.731095 0.980408 0.090 Uiso 1 1 calc R U . . .
H51T H 0.380328 0.771301 0.995014 0.090 Uiso 1 1 calc R U . . .
C520 C 0.4445(5) 0.7388(4) 1.0296(3) 0.111(2) Uani 1 1 d . U . . .
H52A H 0.477187 0.701967 1.038391 0.134 Uiso 1 1 calc R U . . .
H52B H 0.420596 0.747522 1.050161 0.134 Uiso 1 1 calc R U . . .
C521 C 0.4619(5) 0.7845(4) 1.0136(3) 0.116(3) Uani 1 1 d . U . . .
H52C H 0.487011 0.775425 0.993576 0.139 Uiso 1 1 calc R U . . .
H52D H 0.429528 0.821492 1.004311 0.139 Uiso 1 1 calc R U . . .
C522 C 0.4907(6) 0.7865(5) 1.0437(4) 0.157(5) Uani 1 1 d . U . . .
H52E H 0.502114 0.815298 1.034243 0.236 Uiso 1 1 calc R U . . .
H52F H 0.465402 0.795706 1.063347 0.236 Uiso 1 1 calc R U . . .
H52G H 0.522670 0.749812 1.052652 0.236 Uiso 1 1 calc R U . . .
C523 C 0.4510(3) 0.6305(2) 1.02784(17) 0.0723(18) Uani 1 1 d . . . . .
H52H H 0.463292 0.629181 1.050820 0.087 Uiso 1 1 calc R U . . .
H52I H 0.440526 0.600675 1.032821 0.087 Uiso 1 1 calc R U . . .
C524 C 0.4981(3) 0.6174(3) 1.0029(3) 0.092(3) Uani 1 1 d . . . . .
H52J H 0.511205 0.644947 0.999418 0.110 Uiso 1 1 calc R U . . .
H52K H 0.485867 0.620783 0.979317 0.110 Uiso 1 1 calc R U . . .
C525 C 0.5446(3) 0.5584(3) 1.0176(2) 0.088(2) Uani 1 1 d . . . . .
H52L H 0.552454 0.553488 1.042741 0.106 Uiso 1 1 calc R U . . .
H52M H 0.532570 0.530988 1.017843 0.106 Uiso 1 1 calc R U . . .
C526 C 0.5945(4) 0.5454(4) 0.9977(3) 0.127(4) Uani 1 1 d . . . . .
H52N H 0.622268 0.506831 1.008838 0.191 Uiso 1 1 calc R U . . .
H52O H 0.587507 0.549015 0.972933 0.191 Uiso 1 1 calc R U . . .
H52P H 0.607426 0.571553 0.997874 0.191 Uiso 1 1 calc R U . . .
C527 C 0.3754(2) 0.6878(2) 0.98306(15) 0.0592(13) Uani 1 1 d . . . . .
H52Q H 0.400985 0.685096 0.962950 0.071 Uiso 1 1 calc R U . . .
H52R H 0.342036 0.724470 0.975622 0.071 Uiso 1 1 calc R U . . .
C528 C 0.3603(3) 0.6413(3) 0.9891(2) 0.082(2) Uani 1 1 d . . . . .
H52S H 0.393795 0.604571 0.992021 0.099 Uiso 1 1 calc R U . . .
H52T H 0.339135 0.639535 1.011321 0.099 Uiso 1 1 calc R U . . .
C529 C 0.3269(3) 0.6529(4) 0.9577(3) 0.097(2) Uani 1 1 d . . . . .
H52U H 0.344018 0.663979 0.935232 0.116 Uiso 1 1 calc R U . . .
H52V H 0.326435 0.618216 0.958148 0.116 Uiso 1 1 calc R U . . .
C530 C 0.2727(6) 0.6963(6) 0.9584(4) 0.163(5) Uani 1 1 d . . . . .
H53A H 0.252066 0.702830 0.937646 0.244 Uiso 1 1 calc R U . . .
H53B H 0.255426 0.685166 0.980480 0.244 Uiso 1 1 calc R U . . .
H53C H 0.272995 0.730894 0.957580 0.244 Uiso 1 1 calc R U . . .
N531 N 0.7475(3) 0.8230(2) 0.45068(15) 0.0816(15) Uani 1 1 d . U . . .
C532 C 0.7136(4) 0.8102(3) 0.48248(18) 0.093(2) Uani 1 1 d . U . . .
H53D H 0.717037 0.773067 0.484825 0.112 Uiso 1 1 calc R U . . .
H53E H 0.729109 0.807682 0.504644 0.112 Uiso 1 1 calc R U . . .
C533 C 0.6539(5) 0.8532(4) 0.47952(18) 0.103(2) Uani 1 1 d . U . . .
H53F H 0.638626 0.859141 0.456283 0.124 Uiso 1 1 calc R U . . .
H53G H 0.649490 0.889515 0.480469 0.124 Uiso 1 1 calc DR U . . .
C534 C 0.6226(5) 0.8326(4) 0.5107(2) 0.109(2) Uani 1 1 d . U . . .
H53H H 0.624695 0.797754 0.508660 0.131 Uiso 1 1 calc R U . . .
H53I H 0.639591 0.823948 0.533874 0.131 Uiso 1 1 calc R U . . .
C535 C 0.5651(6) 0.8763(4) 0.5094(2) 0.131(3) Uani 1 1 d . U . . .
H53J H 0.545650 0.862906 0.529106 0.197 Uiso 1 1 calc R U . . .
H53K H 0.563130 0.910523 0.511650 0.197 Uiso 1 1 calc R U . . .
H53L H 0.548264 0.884382 0.486486 0.197 Uiso 1 1 calc R U . . .
C536 C 0.7447(7) 0.8819(9) 0.4435(6) 0.068(3) Uani 0.673(9) 1 d . U P O 1
H53M H 0.764369 0.888130 0.421177 0.082 Uiso 0.673(9) 1 calc R U P O 1
H53N H 0.706090 0.911232 0.439167 0.082 Uiso 0.673(9) 1 calc R U P O 1
C537 C 0.7671(6) 0.8903(4) 0.4719(3) 0.072(2) Uani 0.673(9) 1 d . U P O 1
H53O H 0.806676 0.863606 0.475045 0.087 Uiso 0.673(9) 1 calc R U P O 1
H53P H 0.749438 0.882202 0.494801 0.087 Uiso 0.673(9) 1 calc R U P O 1
C538 C 0.7584(5) 0.9494(4) 0.4630(2) 0.0645(19) Uani 0.673(9) 1 d . U P O 1
H53Q H 0.780408 0.955500 0.441979 0.077 Uiso 0.673(9) 1 calc R U P O 1
H53R H 0.719555 0.976089 0.456189 0.077 Uiso 0.673(9) 1 calc R U P O 1
C539 C 0.7731(5) 0.9624(4) 0.4930(3) 0.080(2) Uani 0.673(9) 1 d . U P O 1
H53S H 0.766359 1.001361 0.485450 0.120 Uiso 0.673(9) 1 calc DR U P O 1
H53T H 0.750750 0.957550 0.513807 0.120 Uiso 0.673(9) 1 calc R U P O 1
H53U H 0.811673 0.936937 0.499581 0.120 Uiso 0.673(9) 1 calc R U P O 1
C53A C 0.7327(16) 0.8797(18) 0.4438(13) 0.066(4) Uani 0.327(9) 1 d . U P O 2
H53V H 0.695833 0.902764 0.432487 0.080 Uiso 0.327(9) 1 calc R U P O 2
H53W H 0.758253 0.887774 0.426361 0.080 Uiso 0.327(9) 1 calc R U P O 2
C53B C 0.7324(11) 0.8990(8) 0.4795(5) 0.065(3) Uani 0.327(9) 1 d . U P O 2
H53X H 0.705378 0.893172 0.496588 0.078 Uiso 0.327(9) 1 calc R U P O 2
H53Y H 0.768745 0.875440 0.491499 0.078 Uiso 0.327(9) 1 calc DR U P O 2
C53C C 0.7184(10) 0.9597(8) 0.4692(5) 0.067(3) Uani 0.327(9) 1 d . U P O 2
H53Z H 0.681457 0.983500 0.457989 0.080 Uiso 0.327(9) 1 calc R U P O 2
H531 H 0.744674 0.965898 0.451525 0.080 Uiso 0.327(9) 1 calc R U P O 2
C53D C 0.7203(10) 0.9758(8) 0.5025(5) 0.067(3) Uani 0.327(9) 1 d . U P O 2
H532 H 0.711181 1.015486 0.495889 0.101 Uiso 0.327(9) 1 calc R U P O 2
H533 H 0.693973 0.969981 0.519807 0.101 Uiso 0.327(9) 1 calc R U P O 2
H534 H 0.757024 0.952424 0.513360 0.101 Uiso 0.327(9) 1 calc R U P O 2
C540 C 0.8031(4) 0.7780(3) 0.4621(3) 0.105(2) Uani 1 1 d D U . . .
H54A H 0.812698 0.781071 0.484484 0.126 Uiso 1 1 calc R U . . .
H54B H 0.804107 0.741210 0.467516 0.126 Uiso 1 1 calc R U . . .
C541 C 0.8421(4) 0.7795(4) 0.4365(3) 0.116(3) Uani 1 1 d D U . . .
H54C H 0.833364 0.818931 0.424576 0.140 Uiso 1 1 calc R U . . .
H54D H 0.842028 0.762200 0.418051 0.140 Uiso 1 1 calc R U . . .
C542 C 0.8961(5) 0.7484(6) 0.4542(4) 0.158(4) Uani 1 1 d D U . . .
H54E H 0.893663 0.764691 0.473880 0.189 Uiso 1 1 calc R U . . .
H54F H 0.903622 0.709194 0.465489 0.189 Uiso 1 1 calc R U . . .
C543 C 0.9401(6) 0.7465(6) 0.4346(5) 0.170(5) Uani 1 1 d D U . . .
H54G H 0.972769 0.724452 0.450144 0.255 Uiso 1 1 calc R U . . .
H54H H 0.944617 0.729000 0.415535 0.255 Uiso 1 1 calc R U . . .
H54I H 0.934604 0.784805 0.423973 0.255 Uiso 1 1 calc R U . . .
C544 C 0.7291(3) 0.8204(3) 0.41672(17) 0.0724(18) Uani 1 1 d . . . . .
H54J H 0.692114 0.852524 0.409805 0.087 Uiso 1 1 calc R U . . .
H54K H 0.753812 0.825056 0.397178 0.087 Uiso 1 1 calc R U . . .
C545 C 0.7278(3) 0.7668(3) 0.4199(2) 0.0777(19) Uani 1 1 d . . . . .
H54L H 0.698631 0.764636 0.436203 0.093 Uiso 1 1 calc R U . . .
H54M H 0.763051 0.733837 0.429788 0.093 Uiso 1 1 calc R U . . .
C546 C 0.7171(4) 0.7665(4) 0.3821(2) 0.091(2) Uani 1 1 d . . . . .
H54N H 0.702614 0.740229 0.384770 0.110 Uiso 1 1 calc R U . . .
H54O H 0.688943 0.804523 0.369436 0.110 Uiso 1 1 calc R U . . .
C547 C 0.7670(5) 0.7495(4) 0.3600(3) 0.110(3) Uani 1 1 d . . . . .
H54P H 0.757875 0.750034 0.336507 0.165 Uiso 1 1 calc R U . . .
H54Q H 0.781113 0.775811 0.356751 0.165 Uiso 1 1 calc R U . . .
H54R H 0.794790 0.711485 0.372093 0.165 Uiso 1 1 calc R U . . .
N548 N 0.3536(3) 0.4841(3) 0.44327(13) 0.0773(13) Uani 1 1 d . U . . .
C549 C 0.4167(3) 0.4456(4) 0.44120(19) 0.0889(18) Uani 1 1 d D U . . .
H54S H 0.422884 0.424006 0.423956 0.107 Uiso 1 1 calc R U . . .
H54T H 0.433408 0.470302 0.431220 0.107 Uiso 1 1 calc R U . . .
C550 C 0.4462(4) 0.4053(4) 0.4751(3) 0.112(3) Uani 1 1 d D U . . .
H55A H 0.434171 0.376511 0.482419 0.134 Uiso 1 1 calc R U . . .
H55B H 0.433718 0.426012 0.493596 0.134 Uiso 1 1 calc R U . . .
C551 C 0.5080(4) 0.3747(5) 0.4765(4) 0.131(3) Uani 1 1 d D U . . .
H55C H 0.520905 0.339892 0.496616 0.158 Uiso 1 1 calc R U . . .
H55D H 0.521787 0.363709 0.454049 0.158 Uiso 1 1 calc R U . . .
C552 C 0.5295(5) 0.4084(6) 0.4812(4) 0.153(5) Uani 1 1 d D U . . .
H55E H 0.569446 0.387056 0.481963 0.229 Uiso 1 1 calc R U . . .
H55F H 0.517445 0.442499 0.461098 0.229 Uiso 1 1 calc R U . . .
H55G H 0.516562 0.418689 0.503653 0.229 Uiso 1 1 calc R U . . .
C553 C 0.3273(3) 0.4476(3) 0.46183(17) 0.0774(17) Uani 1 1 d D U . . .
H55H H 0.287892 0.472254 0.464138 0.093 Uiso 1 1 calc R U . . .
H55I H 0.343303 0.426649 0.486303 0.093 Uiso 1 1 calc R U . . .
C554 C 0.3346(4) 0.4057(3) 0.4421(2) 0.0877(19) Uani 1 1 d D U . . .
H55J H 0.311394 0.426062 0.420099 0.105 Uiso 1 1 calc R U . . .
H55K H 0.373010 0.386584 0.434961 0.105 Uiso 1 1 calc R U . . .
C555 C 0.3192(4) 0.3621(4) 0.4658(2) 0.103(2) Uani 1 1 d D U . . .
H55L H 0.311181 0.344398 0.450693 0.124 Uiso 1 1 calc R U . . .
H55M H 0.286169 0.380416 0.479290 0.124 Uiso 1 1 calc R U . . .
C556 C 0.3670(6) 0.3166(5) 0.4922(3) 0.147(4) Uani 1 1 d D U . . .
H55N H 0.357200 0.288522 0.507404 0.221 Uiso 1 1 calc R U . . .
H55O H 0.399559 0.298325 0.478664 0.221 Uiso 1 1 calc R U . . .
H55P H 0.374610 0.334254 0.507190 0.221 Uiso 1 1 calc R U . . .
C557 C 0.3394(4) 0.5092(4) 0.4046(2) 0.095(2) Uani 1 1 d D U . . .
H55Q H 0.358982 0.530731 0.393433 0.114 Uiso 1 1 calc R U . . .
H55R H 0.350753 0.479127 0.392831 0.114 Uiso 1 1 calc R U . . .
C558 C 0.2808(4) 0.5465(4) 0.3997(3) 0.119(3) Uani 1 1 d D U . . .
H55S H 0.268298 0.571072 0.415874 0.143 Uiso 1 1 calc R U . . .
H55T H 0.261756 0.523771 0.406156 0.143 Uiso 1 1 calc R U . . .
C559 C 0.2658(5) 0.5833(4) 0.3605(3) 0.125(3) Uani 1 1 d D U . . .
H55U H 0.289130 0.561112 0.343901 0.150 Uiso 1 1 calc R U . . .
H55V H 0.227313 0.596160 0.355144 0.150 Uiso 1 1 calc R U . . .
C560 C 0.2737(4) 0.6299(4) 0.3561(3) 0.100(3) Uani 1 1 d D U . . .
H56A H 0.264407 0.653608 0.331371 0.151 Uiso 1 1 calc R U . . .
H56B H 0.250366 0.651718 0.372549 0.151 Uiso 1 1 calc R U . . .
H56C H 0.311985 0.616782 0.361342 0.151 Uiso 1 1 calc R U . . .
C561 C 0.3422(3) 0.5230(3) 0.46625(17) 0.0727(16) Uani 1 1 d D U . . .
H56D H 0.302315 0.544727 0.468983 0.087 Uiso 1 1 calc R U . . .
H56E H 0.358808 0.500209 0.490388 0.087 Uiso 1 1 calc R U . . .
C562 C 0.3641(5) 0.5620(4) 0.4502(3) 0.108(2) Uani 1 1 d D U . . .
H56F H 0.344075 0.588795 0.427682 0.130 Uiso 1 1 calc R U . . .
H56G H 0.403154 0.541015 0.444871 0.130 Uiso 1 1 calc R U . . .
C563 C 0.3571(6) 0.5924(6) 0.4769(3) 0.154(4) Uani 1 1 d D U . . .
H56H H 0.358298 0.627325 0.463568 0.185 Uiso 1 1 calc R U . . .
H56I H 0.389777 0.569075 0.492876 0.185 Uiso 1 1 calc R U . . .
C564 C 0.3081(8) 0.6091(6) 0.5010(5) 0.229(8) Uani 1 1 d D U . . .
H56J H 0.311480 0.628634 0.516489 0.344 Uiso 1 1 calc R U . . .
H56K H 0.274756 0.634070 0.486189 0.344 Uiso 1 1 calc R U . . .
H56L H 0.306492 0.575343 0.515737 0.344 Uiso 1 1 calc R U . . .
S1 S 0.20033(8) 0.63876(7) 0.77326(6) 0.0854(5) Uani 1 1 d D U . . .
O565 O 0.1974(2) 0.6907(2) 0.77611(19) 0.1033(17) Uani 1 1 d . U . . .
C566 C 0.2383(4) 0.5843(3) 0.8092(3) 0.100(2) Uani 1 1 d D U . . .
H56M H 0.275969 0.577736 0.807458 0.150 Uiso 1 1 calc R U . . .
H56N H 0.237906 0.550200 0.808939 0.150 Uiso 1 1 calc R U . . .
H56O H 0.222765 0.594055 0.831501 0.150 Uiso 1 1 calc R U . . .
C567 C 0.1378(4) 0.6402(3) 0.7879(3) 0.097(2) Uani 1 1 d D U . . .
H56P H 0.123944 0.658667 0.807224 0.146 Uiso 1 1 calc R U . . .
H56Q H 0.143477 0.601706 0.796731 0.146 Uiso 1 1 calc R U . . .
H56R H 0.111391 0.661133 0.767857 0.146 Uiso 1 1 calc R U . . .
S2 S 0.37761(9) 0.55843(8) 0.75456(5) 0.0826(5) Uani 1 1 d D U . . .
O568 O 0.3794(3) 0.6103(2) 0.75298(17) 0.0988(16) Uani 1 1 d . U . . .
C569 C 0.4418(4) 0.5106(4) 0.7408(3) 0.118(3) Uani 1 1 d D U . . .
H56S H 0.453581 0.530882 0.719667 0.177 Uiso 1 1 calc R U . . .
H56T H 0.438285 0.481304 0.734982 0.177 Uiso 1 1 calc R U . . .
H56U H 0.468768 0.493293 0.760321 0.177 Uiso 1 1 calc R U . . .
C570 C 0.3403(6) 0.5746(5) 0.7177(4) 0.141(3) Uani 1 1 d D U . . .
H57A H 0.306997 0.610593 0.715708 0.212 Uiso 1 1 calc R U . . .
H57B H 0.330752 0.545063 0.720028 0.212 Uiso 1 1 calc R U . . .
H57C H 0.361943 0.577393 0.696162 0.212 Uiso 1 1 calc R U . . .
S3 S 0.91476(8) 0.49664(8) 0.61684(7) 0.0897(5) Uani 1 1 d D U . . .
O571 O 0.9463(2) 0.4880(3) 0.58260(18) 0.1022(16) Uani 1 1 d . U . . .
C572 C 0.9623(3) 0.4487(4) 0.6530(3) 0.092(2) Uani 1 1 d D U . . .
H57D H 0.975360 0.410065 0.652293 0.138 Uiso 1 1 calc R U . . .
H57E H 0.944335 0.453679 0.675820 0.138 Uiso 1 1 calc R U . . .
H57F H 0.993166 0.455997 0.650791 0.138 Uiso 1 1 calc R U . . .
C573 C 0.8755(6) 0.4639(6) 0.6187(4) 0.078(4) Uani 0.487(15) 1 d D U P P 1
H57G H 0.886524 0.444765 0.599701 0.117 Uiso 0.487(15) 1 calc R U P P 1
H57H H 0.836883 0.492202 0.615264 0.117 Uiso 0.487(15) 1 calc DR U P P 1
H57I H 0.881060 0.436355 0.642050 0.117 Uiso 0.487(15) 1 calc R U P P 1
C57B C 0.9081(8) 0.5457(7) 0.6372(4) 0.130(5) Uani 0.513(15) 1 d D U P P 2
H57J H 0.943754 0.543154 0.638636 0.195 Uiso 0.513(15) 1 calc DR U P P 2
H57K H 0.894168 0.538307 0.661383 0.195 Uiso 0.513(15) 1 calc R U P P 2
H57L H 0.882667 0.583515 0.623082 0.195 Uiso 0.513(15) 1 calc DR U P P 2
S4 S 0.08184(11) 0.39092(12) 0.54509(10) 0.1221(9) Uani 1 1 d D U . . .
O574 O 0.1433(3) 0.3632(4) 0.5410(3) 0.142(2) Uani 1 1 d . U . . .
C575 C 0.0549(4) 0.4657(5) 0.5356(4) 0.127(3) Uani 1 1 d D U . . .
H57M H 0.077846 0.473266 0.547383 0.190 Uiso 1 1 calc R U . . .
H57N H 0.017682 0.482432 0.544481 0.190 Uiso 1 1 calc R U . . .
H57O H 0.054339 0.482040 0.509620 0.190 Uiso 1 1 calc R U . . .
C576 C 0.0685(5) 0.3784(5) 0.5913(3) 0.123(3) Uani 1 1 d D U . . .
H57P H 0.087198 0.337849 0.602825 0.184 Uiso 1 1 calc R U . . .
H57Q H 0.029175 0.393469 0.594770 0.184 Uiso 1 1 calc R U . . .
H57R H 0.081739 0.396886 0.601983 0.184 Uiso 1 1 calc R U . . .
S5 S 0.75009(9) 1.14248(9) 0.44634(6) 0.0923(6) Uani 1 1 d D U . . .
O577 O 0.7305(3) 1.1345(3) 0.4187(2) 0.131(2) Uani 1 1 d . U . . .
C578 C 0.7345(4) 1.1084(3) 0.4787(2) 0.102(3) Uani 1 1 d D U . . .
H57S H 0.708582 1.133096 0.492842 0.153 Uiso 1 1 calc DR U . . .
H57T H 0.767197 1.079538 0.493308 0.153 Uiso 1 1 calc DR U . . .
H57U H 0.717686 1.090286 0.470824 0.153 Uiso 1 1 calc DR U . . .
C579 C 0.6981(5) 1.2103(4) 0.4397(3) 0.123(3) Uani 1 1 d D U . . .
H57V H 0.713141 1.235293 0.438318 0.185 Uiso 1 1 calc DR U . . .
H57W H 0.672906 1.212494 0.459652 0.185 Uiso 1 1 calc R U . . .
H57X H 0.678462 1.221843 0.417230 0.185 Uiso 1 1 calc R U . . .
S6 S 0.91089(17) 0.65845(16) 0.53786(9) 0.1458(11) Uani 1 1 d D U . . .
O580 O 0.8764(4) 0.7192(4) 0.5356(2) 0.154(3) Uani 1 1 d . U . . .
C581 C 0.8633(6) 0.6358(6) 0.5373(4) 0.150(4) Uani 1 1 d D U . . .
H58A H 0.836837 0.645933 0.556155 0.225 Uiso 1 1 calc R U . . .
H58B H 0.882312 0.594954 0.541354 0.225 Uiso 1 1 calc R U . . .
H58C H 0.844320 0.653988 0.513910 0.225 Uiso 1 1 calc R U . . .
C582 C 0.9361(6) 0.6229(6) 0.5801(3) 0.165(4) Uani 1 1 d D U . . .
H58D H 0.970812 0.621916 0.582305 0.247 Uiso 1 1 calc R U . . .
H58E H 0.942022 0.584478 0.585488 0.247 Uiso 1 1 calc DR U . . .
H58F H 0.910165 0.641827 0.596956 0.247 Uiso 1 1 calc DR U . . .
S7 S 0.36775(13) 0.59013(12) 0.87962(8) 0.1155(8) Uani 1 1 d D U . . .
O583 O 0.3837(4) 0.6319(3) 0.8666(2) 0.133(2) Uani 1 1 d . U . . .
C584 C 0.3906(5) 0.5508(5) 0.8510(3) 0.131(3) Uani 1 1 d D U . . .
H58G H 0.400069 0.570875 0.828442 0.197 Uiso 1 1 calc R U . . .
H58H H 0.362219 0.543088 0.846284 0.197 Uiso 1 1 calc R U . . .
H58I H 0.423030 0.515210 0.861313 0.197 Uiso 1 1 calc R U . . .
C585 C 0.3019(4) 0.6219(5) 0.8682(4) 0.141(3) Uani 1 1 d D U . . .
H58J H 0.281614 0.654138 0.878216 0.212 Uiso 1 1 calc R U . . .
H58K H 0.287762 0.595350 0.877760 0.212 Uiso 1 1 calc R U . . .
H58L H 0.297778 0.634910 0.842083 0.212 Uiso 1 1 calc R U . . .
S8 S 0.23960(13) 0.71858(12) 0.65808(8) 0.1191(8) Uani 1 1 d D U . . .
O586 O 0.2195(3) 0.7549(3) 0.6833(2) 0.1123(18) Uani 1 1 d . U . . .
C587 C 0.2380(3) 0.7622(3) 0.6256(2) 0.097(2) Uani 1 1 d D U . . .
H58M H 0.218174 0.763154 0.606367 0.145 Uiso 1 1 calc R U . . .
H58N H 0.275233 0.753506 0.618061 0.145 Uiso 1 1 calc R U . . .
H58O H 0.219400 0.798822 0.630634 0.145 Uiso 1 1 calc R U . . .
C588 C 0.1803(4) 0.7177(5) 0.6639(3) 0.140(4) Uani 1 1 d D U . . .
H58P H 0.155860 0.744407 0.677293 0.210 Uiso 1 1 calc R U . . .
H58Q H 0.186726 0.679791 0.677223 0.210 Uiso 1 1 calc R U . . .
H58R H 0.163642 0.728234 0.640438 0.210 Uiso 1 1 calc R U . . .
O589 O 0.2896(3) 0.7053(3) 0.7714(2) 0.116(2) Uani 1 1 d . . . . .
O590 O 0.4578(3) 0.7420(3) 0.55285(18) 0.132(3) Uani 1 1 d . U . . .
O591 O 0.2219(5) 0.3295(5) 0.4830(3) 0.106(4) Uani 0.5 1 d . U P . .
O592 O 0.4923(4) 0.1695(4) 0.8059(3) 0.085(3) Uani 0.5 1 d D . P . .
O593 O 0.6718(5) 0.5730(6) 0.8832(4) 0.043(3) Uani 0.227(4) 1 d . . P . .


_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
P1 O1 1.492(3) . ?
P1 O2 1.501(3) . ?
P1 O3 1.564(3) . ?
P1 O4 1.603(3) . ?
P2 O7 1.489(3) . ?
P2 O5 1.495(3) . ?
P2 O6 1.565(3) . ?
P2 O4 1.610(3) . ?
O3 H3O 0.8400 . ?
O6 H6O 0.8400 . ?
P3 O10 1.488(3) . ?
P3 O8 1.494(3) . ?
P3 O9 1.569(3) . ?
P3 O11 1.610(3) . ?
P4 O14 1.483(3) . ?
P4 O12 1.499(3) . ?
P4 O15 1.559(3) . ?
P4 O11 1.614(3) . ?
O9 H9O 0.8400 . ?
O15 H15O 0.8400 . ?
P5 O16 1.490(3) . ?
P5 O18 1.501(3) . ?
P5 O17 1.552(3) . ?
P5 O19 1.609(4) . ?
P6 O21 1.498(4) . ?
P6 O22 1.499(4) . ?
P6 O20 1.560(4) . ?
P6 O19 1.602(4) . ?
P6B O20B 1.505(10) . ?
P6B O22B 1.531(11) . ?
P6B O21B 1.537(11) . ?
P6B O19 1.898(6) . ?
O17 H17O 0.8400 . ?
O20 H20O 0.8400 . ?
O22 O593 1.456(14) . ?
O21B H21P 0.8400 . ?
P7 O25 1.494(4) . ?
P7 O23 1.496(4) . ?
P7 O24 1.564(5) . ?
P7 O26 1.666(4) . ?
P7B O26 1.422(6) . ?
P7B O23B 1.475(10) . ?
P7B O24B 1.496(12) . ?
P7B O25B 1.522(10) . ?
P8 O29 1.490(3) . ?
P8 O27 1.501(3) . ?
P8 O30 1.557(3) . ?
P8 O26 1.612(3) . ?
O24 H24O 0.8400 . ?
O25B H25P 0.8400 . ?
O30 H30O 0.8400 . ?
P9 O32B 1.416(7) . ?
P9 O31B 1.484(9) . ?
P9 O31 1.492(6) . ?
P9 O33 1.520(3) . ?
P9 O34 1.578(4) . ?
P9 O32 1.635(5) . ?
P9 O34B 1.706(6) . ?
P10 O36 1.473(5) . ?
P10 O35 1.488(4) . ?
P10 O37 1.527(3) . ?
P10 O34B 1.539(6) . ?
P10 O35B 1.544(7) . ?
P10 O36B 1.577(7) . ?
P10 O34 1.652(4) . ?
O32 H32O 0.8400 . ?
O32B H32P 0.8400 . ?
O37 H37O 0.8400 . ?
P11 O38 1.486(3) . ?
P11 O40 1.523(3) . ?
P11 O39 1.537(4) . ?
P11 O41 1.582(4) . ?
P11 O41B 1.675(7) . ?
P12 O44 1.463(4) . ?
P12 O42B 1.485(8) . ?
P12 O42 1.507(4) . ?
P12 O45 1.548(3) . ?
P12 O41B 1.581(6) . ?
P12 O41 1.623(4) . ?
P12 O44B 1.630(8) . ?
O39 H39O 0.8400 . ?
O45 H45 0.8400 . ?
O13 C13 1.228(6) . ?
O28 C28 1.226(6) . ?
O43 C43 1.215(5) . ?
O58 C58 1.236(7) . ?
N1 C5 1.344(7) . ?
N1 N2 1.346(6) . ?
N1 C59 1.457(7) . ?
N2 N3 1.298(8) . ?
N3 C4 1.366(7) . ?
N7 C8 1.334(7) . ?
N7 C6 1.342(7) . ?
N12 C13 1.354(6) . ?
N12 C8 1.408(6) . ?
N12 H12 0.8800 . ?
N16 N17 1.347(6) . ?
N16 C20 1.353(6) . ?
N16 C14 1.464(6) . ?
N17 N18 1.328(7) . ?
N18 C19 1.353(7) . ?
N22 C23 1.327(6) . ?
N22 C21 1.328(7) . ?
N27 C28 1.362(7) . ?
N27 C23 1.388(8) . ?
N27 H27 0.8800 . ?
N31 N32 1.345(6) . ?
N31 C35 1.346(6) . ?
N31 C29 1.466(6) . ?
N32 N33 1.316(6) . ?
N33 C34 1.362(6) . ?
N37 C38 1.334(6) . ?
N37 C36 1.350(6) . ?
N42 C43 1.346(6) . ?
N42 C38 1.408(6) . ?
N42 H42 0.8800 . ?
N46 C50 1.351(6) . ?
N46 N47 1.355(5) . ?
N46 C44 1.461(6) . ?
N47 N48 1.305(6) . ?
N48 C49 1.356(6) . ?
N52 C53 1.337(6) . ?
N52 C51 1.347(6) . ?
N57 C58 1.342(7) . ?
N57 C53 1.410(6) . ?
N57 H57 0.8800 . ?
C4 C5 1.384(7) . ?
C4 C6 1.454(8) . ?
C5 H5 0.9500 . ?
C6 C11 1.383(8) . ?
C8 C9 1.410(7) . ?
C9 C10 1.384(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.369(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C13 C14 1.522(7) . ?
C14 C15 1.514(6) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 C20 1.363(7) . ?
C19 C21 1.482(7) . ?
C20 H20 0.9500 . ?
C21 C26 1.386(8) . ?
C23 C24 1.398(8) . ?
C24 C25 1.368(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C29 1.512(9) . ?
C29 C30 1.544(8) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 C35 1.368(6) . ?
C34 C36 1.471(6) . ?
C35 H35 0.9500 . ?
C36 C41 1.390(6) . ?
C38 C39 1.399(6) . ?
C39 C40 1.379(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.377(7) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C43 C44 1.543(6) . ?
C44 C45 1.523(6) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C49 C50 1.377(6) . ?
C49 C51 1.457(7) . ?
C50 H50 0.9500 . ?
C51 C56 1.381(7) . ?
C53 C54 1.369(8) . ?
C54 C55 1.393(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.376(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C58 C59 1.536(8) . ?
C59 C60 1.502(10) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O73 C73 1.219(7) . ?
O88 C88 1.213(6) . ?
O103 C103 1.265(12) . ?
O10B C103 1.258(11) . ?
O118 C118 1.236(9) . ?
N61 C65 1.343(7) . ?
N61 N62 1.359(6) . ?
N61 C119 1.461(7) . ?
N62 N63 1.307(7) . ?
N63 C64 1.366(7) . ?
N67 C66 1.323(7) . ?
N67 C68 1.333(7) . ?
N72 C73 1.372(7) . ?
N72 C68 1.381(7) . ?
N72 H72 0.8800 . ?
N76 C80 1.325(8) . ?
N76 N77 1.369(6) . ?
N76 C74 1.488(8) . ?
N77 N78 1.289(8) . ?
N78 C79 1.363(7) . ?
N82 C83 1.322(8) . ?
N82 C81 1.340(7) . ?
N87 C88 1.358(8) . ?
N87 C83 1.413(7) . ?
N87 H87 0.8800 . ?
N91 C95 1.337(7) . ?
N91 N92 1.361(6) . ?
N91 C89 1.463(8) . ?
N92 N93 1.307(8) . ?
N93 C94 1.370(7) . ?
N97 C98 1.320(8) . ?
N97 C96 1.339(7) . ?
N102 C103 1.353(8) . ?
N102 C98 1.389(7) . ?
N102 H102 0.8800 . ?
N106 C110 1.358(8) . ?
N106 N107 1.374(7) . ?
N106 C104 1.465(10) . ?
N107 N108 1.302(10) . ?
N108 C109 1.353(9) . ?
N112 C111 1.329(9) . ?
N112 C113 1.345(9) . ?
N117 C118 1.386(10) . ?
N117 C113 1.404(9) . ?
N117 H117 0.8800 . ?
C64 C65 1.376(7) . ?
C64 C66 1.463(8) . ?
C65 H65 0.9500 . ?
C66 C71 1.392(8) . ?
C68 C69 1.395(8) . ?
C69 C70 1.355(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.371(10) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C73 C74 1.515(9) . ?
C74 C75 1.515(8) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C79 C80 1.383(8) . ?
C79 C81 1.457(9) . ?
C80 H80 0.9500 . ?
C81 C86 1.395(7) . ?
C83 C84 1.405(7) . ?
C84 C85 1.368(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.390(10) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C88 C89 1.530(8) . ?
C89 C90 1.523(9) . ?
C89 H89 1.0000 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C94 C95 1.360(8) . ?
C94 C96 1.451(9) . ?
C95 H95 0.9500 . ?
C96 C101 1.390(10) . ?
C98 C99 1.395(10) . ?
C99 C100 1.372(10) . ?
C99 H99 0.9500 . ?
C100 C101 1.386(11) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C103 C104 1.547(8) . ?
C104 C105 1.518(8) . ?
C104 H104 1.0000 . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C109 C110 1.395(9) . ?
C109 C111 1.431(10) . ?
C110 H110 0.9500 . ?
C111 C116 1.414(9) . ?
C113 C114 1.378(8) . ?
C114 C115 1.348(12) . ?
C114 H114 0.9500 . ?
C115 C116 1.394(12) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C118 C119 1.491(11) . ?
C119 C120 1.544(11) . ?
C119 H119 1.0000 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
O133 C133 1.209(5) . ?
O148 C148 1.215(8) . ?
O163 C163 1.231(8) . ?
O178 C178 1.219(6) . ?
N121 C125 1.340(6) . ?
N121 N122 1.357(5) . ?
N121 C179 1.459(6) . ?
N122 N123 1.315(6) . ?
N123 C124 1.372(6) . ?
N127 C126 1.336(6) . ?
N127 C128 1.342(6) . ?
N132 C133 1.364(6) . ?
N132 C128 1.400(6) . ?
N132 H132 0.8800 . ?
N136 C140 1.339(6) . ?
N136 N137 1.353(5) . ?
N136 C134 1.471(6) . ?
N137 N138 1.301(6) . ?
N138 C139 1.342(7) . ?
N142 C141 1.332(8) . ?
N142 C143 1.339(8) . ?
N147 C148 1.358(9) . ?
N147 C143 1.382(8) . ?
N147 H147 0.8800 . ?
N151 N152 1.333(8) . ?
N151 C155 1.338(12) . ?
N151 C149 1.444(11) . ?
N152 N153 1.295(10) . ?
N153 C154 1.370(10) . ?
N157 C158 1.280(10) . ?
N157 C156 1.341(9) . ?
N162 C163 1.343(10) . ?
N162 C158 1.432(9) . ?
N162 H162 0.8800 . ?
N166 C170 1.328(6) . ?
N166 N167 1.332(8) . ?
N166 C164 1.489(9) . ?
N167 N168 1.360(8) . ?
N168 C169 1.378(6) . ?
N172 C173 1.326(6) . ?
N172 C171 1.357(6) . ?
N177 C178 1.363(6) . ?
N177 C173 1.397(6) . ?
N177 H177 0.8800 . ?
C124 C125 1.378(6) . ?
C124 C126 1.451(7) . ?
C125 H125 0.9500 . ?
C126 C131 1.396(7) . ?
C128 C129 1.399(7) . ?
C129 C130 1.373(8) . ?
C129 H129 0.9500 . ?
C130 C131 1.405(9) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C133 C134 1.544(6) . ?
C134 C135 1.505(6) . ?
C134 H134 1.0000 . ?
C135 H13A 0.9800 . ?
C135 H13B 0.9800 . ?
C135 H13C 0.9800 . ?
C139 C140 1.376(7) . ?
C139 C141 1.450(8) . ?
C140 H140 0.9500 . ?
C141 C146 1.386(8) . ?
C143 C144 1.373(9) . ?
C144 C145 1.381(11) . ?
C144 H144 0.9500 . ?
C145 C146 1.366(10) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C148 C149 1.542(10) . ?
C149 C150 1.484(13) . ?
C149 H149 1.0000 . ?
C150 H15D 0.9800 . ?
C150 H15E 0.9800 . ?
C150 H15F 0.9800 . ?
C154 C155 1.365(11) . ?
C154 C156 1.426(12) . ?
C155 H155 0.9500 . ?
C156 C161 1.424(11) . ?
C158 C159 1.466(11) . ?
C159 C160 1.421(12) . ?
C159 H159 0.9500 . ?
C160 C161 1.336(14) . ?
C160 H160 0.9500 . ?
C161 H161 0.9500 . ?
C163 C164 1.558(10) . ?
C164 C165 1.521(9) . ?
C164 H164 1.0000 . ?
C165 H16A 0.9800 . ?
C165 H16B 0.9800 . ?
C165 H16C 0.9800 . ?
C169 C170 1.376(8) . ?
C169 C171 1.458(7) . ?
C170 H170 0.9500 . ?
C171 C176 1.386(8) . ?
C173 C174 1.411(7) . ?
C174 C175 1.378(8) . ?
C174 H174 0.9500 . ?
C175 C176 1.366(8) . ?
C175 H175 0.9500 . ?
C176 H176 0.9500 . ?
C178 C179 1.528(7) . ?
C179 C180 1.531(7) . ?
C179 H179 1.0000 . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
O193 C193 1.245(7) . ?
O208 C208 1.206(6) . ?
O223 C223 1.213(7) . ?
O238 C238 1.233(8) . ?
N181 C185 1.287(11) . ?
N181 N182 1.334(9) . ?
N181 C239 1.497(11) . ?
N182 N183 1.322(12) . ?
N183 C184 1.335(11) . ?
N187 C188 1.267(9) . ?
N187 C186 1.319(8) . ?
N192 C193 1.261(8) . ?
N192 C188 1.426(8) . ?
N192 H192 0.8800 . ?
N196 N197 1.323(8) . ?
N196 C200 1.333(7) . ?
N196 C194 1.486(8) . ?
N197 N198 1.348(8) . ?
N198 C199 1.353(7) . ?
N202 C203 1.329(6) . ?
N202 C201 1.355(6) . ?
N207 C208 1.350(6) . ?
N207 C203 1.405(6) . ?
N207 H207 0.8800 . ?
N211 C215 1.325(7) . ?
N211 N212 1.343(7) . ?
N211 C209 1.490(6) . ?
N212 N213 1.331(7) . ?
N213 C214 1.343(8) . ?
N217 C216 1.330(7) . ?
N217 C218 1.343(6) . ?
N222 C223 1.337(7) . ?
N222 C218 1.410(7) . ?
N222 H222 0.8800 . ?
N226 C230 1.339(7) . ?
N226 N227 1.368(6) . ?
N226 C224 1.466(8) . ?
N227 N228 1.303(8) . ?
N228 C229 1.370(7) . ?
N232 C233 1.313(8) . ?
N232 C231 1.328(8) . ?
N237 C238 1.352(9) . ?
N237 C233 1.365(8) . ?
N237 H237 0.8800 . ?
C184 C185 1.405(10) . ?
C184 C186 1.415(12) . ?
C185 H185 0.9500 . ?
C186 C191 1.420(10) . ?
C188 C189 1.527(10) . ?
C189 C190 1.413(11) . ?
C189 H189 0.9500 . ?
C190 C191 1.375(13) . ?
C190 H190 0.9500 . ?
C191 H191 0.9500 . ?
C193 C194 1.604(9) . ?
C194 C195 1.519(9) . ?
C194 H194 1.0000 . ?
C195 H19A 0.9800 . ?
C195 H19B 0.9800 . ?
C195 H19C 0.9800 . ?
C199 C200 1.360(8) . ?
C199 C201 1.472(7) . ?
C200 H200 0.9500 . ?
C201 C206 1.384(7) . ?
C203 C204 1.399(6) . ?
C204 C205 1.387(7) . ?
C204 H204 0.9500 . ?
C205 C206 1.374(8) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C208 C209 1.545(7) . ?
C209 C210 1.501(8) . ?
C209 H209 1.0000 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C214 C215 1.375(7) . ?
C214 C216 1.478(7) . ?
C215 H215 0.9500 . ?
C216 C221 1.399(7) . ?
C218 C219 1.403(7) . ?
C219 C220 1.368(9) . ?
C219 H219 0.9500 . ?
C220 C221 1.375(8) . ?
C220 H220 0.9500 . ?
C221 H221 0.9500 . ?
C223 C224 1.551(9) . ?
C224 C225 1.523(7) . ?
C224 H224 1.0000 . ?
C225 H22A 0.9800 . ?
C225 H22B 0.9800 . ?
C225 H22C 0.9800 . ?
C229 C230 1.386(7) . ?
C229 C231 1.436(9) . ?
C230 H230 0.9500 . ?
C231 C236 1.402(7) . ?
C233 C234 1.406(7) . ?
C234 C235 1.388(10) . ?
C234 H234 0.9500 . ?
C235 C236 1.361(10) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C238 C239 1.657(13) . ?
C239 C240 1.400(13) . ?
C239 H239 1.0000 . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
O253 C253 1.230(6) . ?
O268 C268 1.190(9) . ?
O283 C283 1.219(5) . ?
O298 C298 1.212(6) . ?
N241 C245 1.350(7) . ?
N241 N242 1.356(6) . ?
N241 C299 1.463(7) . ?
N242 N243 1.302(7) . ?
N243 C244 1.374(7) . ?
N247 C246 1.334(7) . ?
N247 C248 1.347(7) . ?
N252 C253 1.345(7) . ?
N252 C248 1.394(6) . ?
N252 H252 0.8800 . ?
N256 C260 1.316(9) . ?
N256 N257 1.398(7) . ?
N256 C254 1.475(9) . ?
N257 N258 1.313(11) . ?
N258 C259 1.297(10) . ?
C261 N262 1.3900 . ?
C261 C266 1.3900 . ?
C261 C259 1.547(10) . ?
N262 C263 1.3900 . ?
C263 N267 1.283(8) . ?
C263 C264 1.3900 . ?
C264 C265 1.3900 . ?
C264 H264 0.9500 . ?
C265 C266 1.3900 . ?
C265 H265 0.9500 . ?
C266 H266 0.9500 . ?
C26A C259 1.302(10) . ?
C26A N26B 1.3900 . ?
C26A C26F 1.3900 . ?
N26B C26C 1.3900 . ?
C26C C26D 1.3900 . ?
C26C N267 1.544(10) . ?
C26D C26E 1.3900 . ?
C26D H26D 0.9500 . ?
C26E C26F 1.3900 . ?
C26E H26E 0.9500 . ?
C26F H26F 0.9500 . ?
N267 C268 1.502(11) . ?
N267 H267 0.8800 . ?
N271 N272 1.334(6) . ?
N271 C275 1.344(7) . ?
N271 C269 1.497(8) . ?
N272 N273 1.292(6) . ?
N273 C274 1.374(6) . ?
N277 C278 1.316(6) . ?
N277 C276 1.352(6) . ?
N282 C283 1.357(6) . ?
N282 C278 1.401(6) . ?
N282 H282 0.8800 . ?
N286 C290 1.349(5) . ?
N286 N287 1.355(5) . ?
N286 C284 1.467(5) . ?
N287 N288 1.312(5) . ?
N288 C289 1.363(6) . ?
N292 C293 1.326(6) . ?
N292 C291 1.345(6) . ?
N297 C298 1.352(6) . ?
N297 C293 1.410(6) . ?
N297 H297 0.8800 . ?
C244 C245 1.374(8) . ?
C244 C246 1.445(8) . ?
C245 H245 0.9500 . ?
C246 C251 1.395(9) . ?
C248 C249 1.392(8) . ?
C249 C250 1.387(9) . ?
C249 H249 0.9500 . ?
C250 C251 1.376(10) . ?
C250 H250 0.9500 . ?
C251 H251 0.9500 . ?
C253 C254 1.534(8) . ?
C254 C255 1.508(8) . ?
C254 H254 1.0000 . ?
C255 H25A 0.9800 . ?
C255 H25B 0.9800 . ?
C255 H25C 0.9800 . ?
C259 C260 1.379(8) . ?
C260 H260 0.9500 . ?
C268 C269 1.412(12) . ?
C269 C270 1.637(13) . ?
C269 H269 1.0000 . ?
C270 H27A 0.9800 . ?
C270 H27B 0.9800 . ?
C270 H27C 0.9800 . ?
C274 C275 1.357(7) . ?
C274 C276 1.460(7) . ?
C275 H275 0.9500 . ?
C276 C281 1.387(7) . ?
C278 C279 1.405(7) . ?
C279 C280 1.369(8) . ?
C279 H279 0.9500 . ?
C280 C281 1.373(9) . ?
C280 H280 0.9500 . ?
C281 H281 0.9500 . ?
C283 C284 1.533(6) . ?
C284 C285 1.516(6) . ?
C284 H284 1.0000 . ?
C285 H28A 0.9800 . ?
C285 H28B 0.9800 . ?
C285 H28C 0.9800 . ?
C289 C290 1.370(6) . ?
C289 C291 1.460(6) . ?
C290 H290 0.9500 . ?
C291 C296 1.397(6) . ?
C293 C294 1.390(6) . ?
C294 C295 1.381(7) . ?
C294 H294 0.9500 . ?
C295 C296 1.375(7) . ?
C295 H295 0.9500 . ?
C296 H296 0.9500 . ?
C298 C299 1.541(7) . ?
C299 C300 1.510(7) . ?
C299 H299 1.0000 . ?
C300 H30D 0.9800 . ?
C300 H30E 0.9800 . ?
C300 H30F 0.9800 . ?
O313 C313 1.227(6) . ?
O328 C328 1.250(12) . ?
O32C C328 1.255(12) . ?
O343 C343 1.223(5) . ?
O358 C358 1.223(6) . ?
N301 N302 1.341(5) . ?
N301 C305 1.345(6) . ?
N301 C359 1.456(6) . ?
N302 N303 1.311(6) . ?
N303 C304 1.361(6) . ?
N307 C308 1.335(6) . ?
N307 C306 1.340(6) . ?
N312 C313 1.367(6) . ?
N312 C308 1.393(6) . ?
N312 H312 0.8800 . ?
N316 C320 1.331(5) . ?
N316 N317 1.351(5) . ?
N316 C314 1.470(5) . ?
N317 N318 1.323(5) . ?
N318 C319 1.361(6) . ?
N322 C323 1.315(6) . ?
N322 C321 1.346(6) . ?
N327 C328 1.347(7) . ?
N327 C323 1.402(7) . ?
N327 H327 0.8800 . ?
N331 N332 1.4200 . ?
N331 C335 1.4200 . ?
N331 C329 1.436(9) . ?
N332 N333 1.4200 . ?
N333 C334 1.4200 . ?
C334 C335 1.4200 . ?
C334 C336 1.436(9) . ?
C335 H335 0.9500 . ?
N33A C329 1.410(11) . ?
N33A C33E 1.4200 . ?
N33A N33B 1.4200 . ?
N33B N33C 1.4200 . ?
N33C C33D 1.4200 . ?
C33D C336 1.392(9) . ?
C33D C33E 1.4200 . ?
C33E H33E 0.9500 . ?
N337 C338 1.333(6) . ?
N337 C336 1.361(6) . ?
N342 C343 1.356(6) . ?
N342 C338 1.398(5) . ?
N342 H342 0.8800 . ?
N346 C350 1.339(5) . ?
N346 N347 1.362(5) . ?
N346 C344 1.467(5) . ?
N347 N348 1.310(5) . ?
N348 C349 1.361(5) . ?
N352 C351 1.330(6) . ?
N352 C353 1.337(6) . ?
N357 C358 1.356(6) . ?
N357 C353 1.394(6) . ?
N357 H357 0.8800 . ?
C304 C305 1.367(7) . ?
C304 C306 1.461(7) . ?
C305 H305 0.9500 . ?
C306 C311 1.391(7) . ?
C308 C309 1.400(7) . ?
C309 C310 1.375(7) . ?
C309 H309 0.9500 . ?
C310 C311 1.383(7) . ?
C310 H310 0.9500 . ?
C311 H311 0.9500 . ?
C313 C314 1.522(7) . ?
C314 C315 1.518(6) . ?
C314 H314 1.0000 . ?
C315 H31A 0.9800 . ?
C315 H31B 0.9800 . ?
C315 H31C 0.9800 . ?
C319 C320 1.375(6) . ?
C319 C321 1.470(6) . ?
C320 H320 0.9500 . ?
C321 C326 1.375(6) . ?
C323 C324 1.399(7) . ?
C324 C325 1.357(9) . ?
C324 H324 0.9500 . ?
C325 C326 1.401(8) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C328 C329 1.537(11) . ?
C329 C330 1.500(13) . ?
C329 H329 1.0000 . ?
C330 H33A 0.9800 . ?
C330 H33B 0.9800 . ?
C330 H33C 0.9800 . ?
C336 C341 1.391(8) . ?
C338 C339 1.403(6) . ?
C339 C340 1.390(7) . ?
C339 H339 0.9500 . ?
C340 C341 1.381(8) . ?
C340 H340 0.9500 . ?
C341 H341 0.9500 . ?
C343 C344 1.526(6) . ?
C344 C345 1.511(6) . ?
C344 H344 1.0000 . ?
C345 H34A 0.9800 . ?
C345 H34B 0.9800 . ?
C345 H34C 0.9800 . ?
C349 C350 1.364(6) . ?
C349 C351 1.464(6) . ?
C350 H350 0.9500 . ?
C351 C356 1.399(6) . ?
C353 C354 1.393(6) . ?
C354 C355 1.362(8) . ?
C354 H354 0.9500 . ?
C355 C356 1.393(7) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
C358 C359 1.526(7) . ?
C359 C360 1.524(8) . ?
C359 H359 1.0000 . ?
C360 H36A 0.9800 . ?
C360 H36B 0.9800 . ?
C360 H36C 0.9800 . ?
N361 C366 1.516(8) . ?
N361 C374 1.529(8) . ?
N361 C362 1.529(9) . ?
N361 C370 1.532(9) . ?
C362 C363 1.464(12) . ?
C362 H36D 0.9900 . ?
C362 H36E 0.9900 . ?
C363 C364 1.528(14) . ?
C363 H36F 0.9900 . ?
C363 H36G 0.9900 . ?
C364 C365 1.390(15) . ?
C364 H36H 0.9900 . ?
C364 H36I 0.9900 . ?
C365 H36J 0.9800 . ?
C365 H36K 0.9800 . ?
C365 H36L 0.9800 . ?
C366 C367 1.473(10) . ?
C366 H36M 0.9900 . ?
C366 H36N 0.9900 . ?
C367 C368 1.545(10) . ?
C367 H36O 0.9900 . ?
C367 H36P 0.9900 . ?
C368 C369 1.517(9) . ?
C368 H36Q 0.9900 . ?
C368 H36R 0.9900 . ?
C369 H36S 0.9800 . ?
C369 H36T 0.9800 . ?
C369 H36U 0.9800 . ?
C370 C37A 1.506(15) . ?
C370 C371 1.554(14) . ?
C370 H37A 0.9900 . ?
C370 H37B 0.9900 . ?
C370 H37V 0.9900 . ?
C370 H37W 0.9900 . ?
C371 C372 1.534(14) . ?
C371 H37C 0.9900 . ?
C371 H37D 0.9900 . ?
C372 C373 1.502(16) . ?
C372 H37E 0.9900 . ?
C372 H37F 0.9900 . ?
C373 H37G 0.9800 . ?
C373 H37H 0.9800 . ?
C373 H37I 0.9800 . ?
C37A C37B 1.541(15) . ?
C37A H37X 0.9900 . ?
C37A H37Y 0.9900 . ?
C37B C37C 1.506(17) . ?
C37B H37Z 0.9900 . ?
C37B H37 0.9900 . ?
C37C H371 0.9800 . ?
C37C H372 0.9800 . ?
C37C H373 0.9800 . ?
C374 C375 1.499(10) . ?
C374 H37J 0.9900 . ?
C374 H37K 0.9900 . ?
C375 C376 1.513(11) . ?
C375 H37L 0.9900 . ?
C375 H37M 0.9900 . ?
C376 C377 1.502(11) . ?
C376 H37N 0.9900 . ?
C376 H37P 0.9900 . ?
C377 H37Q 0.9800 . ?
C377 H37R 0.9800 . ?
C377 H37S 0.9800 . ?
N378 C379 1.510(7) . ?
N378 C387 1.517(6) . ?
N378 C391 1.523(6) . ?
N378 C383 1.530(6) . ?
C379 C380 1.536(9) . ?
C379 H37T 0.9900 . ?
C379 H37U 0.9900 . ?
C380 C381 1.518(9) . ?
C380 H38A 0.9900 . ?
C380 H38B 0.9900 . ?
C381 C382 1.558(12) . ?
C381 H38C 0.9900 . ?
C381 H38D 0.9900 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C382 H38G 0.9800 . ?
C383 C384 1.517(7) . ?
C383 H38H 0.9900 . ?
C383 H38I 0.9900 . ?
C384 C385 1.493(7) . ?
C384 H38J 0.9900 . ?
C384 H38K 0.9900 . ?
C385 C386 1.520(7) . ?
C385 H38L 0.9900 . ?
C385 H38M 0.9900 . ?
C386 H38N 0.9800 . ?
C386 H38O 0.9800 . ?
C386 H38P 0.9800 . ?
C387 C388 1.486(9) . ?
C387 H38Q 0.9900 . ?
C387 H38R 0.9900 . ?
C388 C389 1.511(8) . ?
C388 H38S 0.9900 . ?
C388 H38T 0.9900 . ?
C389 C390 1.472(11) . ?
C389 H38U 0.9900 . ?
C389 H38V 0.9900 . ?
C390 H39A 0.9800 . ?
C390 H39B 0.9800 . ?
C390 H39C 0.9800 . ?
C391 C392 1.546(8) . ?
C391 H39D 0.9900 . ?
C391 H39E 0.9900 . ?
C392 C393 1.534(8) . ?
C392 H39F 0.9900 . ?
C392 H39G 0.9900 . ?
C393 C394 1.498(8) . ?
C393 H39H 0.9900 . ?
C393 H39I 0.9900 . ?
C394 H39J 0.9800 . ?
C394 H39K 0.9800 . ?
C394 H39L 0.9800 . ?
N395 C396 1.508(8) . ?
N395 C408 1.516(7) . ?
N395 C400 1.517(7) . ?
N395 C404 1.526(7) . ?
C396 C397 1.524(9) . ?
C396 H39M 0.9900 . ?
C396 H39N 0.9900 . ?
C397 C398 1.527(11) . ?
C397 H39P 0.9900 . ?
C397 H39Q 0.9900 . ?
C398 C399 1.415(11) . ?
C398 H39R 0.9900 . ?
C398 H39S 0.9900 . ?
C399 H39T 0.9800 . ?
C399 H39U 0.9800 . ?
C399 H39V 0.9800 . ?
C400 C401 1.510(9) . ?
C400 H40A 0.9900 . ?
C400 H40B 0.9900 . ?
C401 C402 1.501(10) . ?
C401 H40C 0.9900 . ?
C401 H40D 0.9900 . ?
C402 C403 1.502(12) . ?
C402 H40E 0.9900 . ?
C402 H40F 0.9900 . ?
C403 H40G 0.9800 . ?
C403 H40H 0.9800 . ?
C403 H40I 0.9800 . ?
C404 C405 1.509(9) . ?
C404 H40J 0.9900 . ?
C404 H40K 0.9900 . ?
C405 C406 1.521(10) . ?
C405 H40L 0.9900 . ?
C405 H40M 0.9900 . ?
C406 C40B 1.436(15) . ?
C406 C407 1.482(14) . ?
C406 H40N 0.9900 . ?
C406 H40O 0.9900 . ?
C406 H40W 0.9900 . ?
C406 H40X 0.9900 . ?
C407 H40P 0.9800 . ?
C407 H40Q 0.9800 . ?
C407 H40R 0.9800 . ?
C40B H40Y 0.9800 . ?
C40B H40Z 0.9800 . ?
C40B H401 0.9800 . ?
C408 C409 1.530(8) . ?
C408 H40S 0.9900 . ?
C408 H40T 0.9900 . ?
C409 C410 1.532(9) . ?
C409 H40U 0.9900 . ?
C409 H40V 0.9900 . ?
C410 C411 1.526(9) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 H41C 0.9800 . ?
C411 H41D 0.9800 . ?
C411 H41E 0.9800 . ?
N412 C421 1.513(7) . ?
N412 C425 1.518(5) . ?
N412 C417 1.522(5) . ?
N412 C413 1.522(6) . ?
C413 C414 1.508(9) . ?
C413 H41F 0.9900 . ?
C413 H41G 0.9900 . ?
C414 C415 1.530(8) . ?
C414 H41H 0.9900 . ?
C414 H41I 0.9900 . ?
C415 C416 1.514(10) . ?
C415 H41J 0.9900 . ?
C415 H41K 0.9900 . ?
C416 H41L 0.9800 . ?
C416 H41M 0.9800 . ?
C416 H41N 0.9800 . ?
C417 C418 1.537(6) . ?
C417 H41O 0.9900 . ?
C417 H41P 0.9900 . ?
C418 C419 1.514(6) . ?
C418 H41Q 0.9900 . ?
C418 H41R 0.9900 . ?
C419 C420 1.523(6) . ?
C419 H41S 0.9900 . ?
C419 H41T 0.9900 . ?
C420 H42A 0.9800 . ?
C420 H42B 0.9800 . ?
C420 H42C 0.9800 . ?
C421 C422 1.500(8) . ?
C421 H42D 0.9900 . ?
C421 H42E 0.9900 . ?
C422 C423 1.500(10) . ?
C422 H42F 0.9900 . ?
C422 H42G 0.9900 . ?
C423 C42B 1.401(15) . ?
C423 C424 1.447(14) . ?
C423 H42H 0.9900 . ?
C423 H42I 0.9900 . ?
C423 H42V 0.9900 . ?
C423 H42W 0.9900 . ?
C424 H42J 0.9800 . ?
C424 H42K 0.9800 . ?
C424 H42L 0.9800 . ?
C42B H42X 0.9800 . ?
C42B H42Y 0.9800 . ?
C42B H42Z 0.9800 . ?
C425 C426 1.524(6) . ?
C425 H42M 0.9900 . ?
C425 H42N 0.9900 . ?
C426 C427 1.501(7) . ?
C426 H42O 0.9900 . ?
C426 H42P 0.9900 . ?
C427 C428 1.521(7) . ?
C427 H42Q 0.9900 . ?
C427 H42R 0.9900 . ?
C428 H42S 0.9800 . ?
C428 H42T 0.9800 . ?
C428 H42U 0.9800 . ?
N429 C438 1.489(9) . ?
N429 C430 1.513(6) . ?
N429 C442 1.514(8) . ?
N429 C434 1.546(7) . ?
C430 C431 1.509(7) . ?
C430 H43A 0.9900 . ?
C430 H43B 0.9900 . ?
C431 C432 1.512(8) . ?
C431 H43C 0.9900 . ?
C431 H43D 0.9900 . ?
C432 C433 1.540(8) . ?
C432 H43E 0.9900 . ?
C432 H43F 0.9900 . ?
C433 H43G 0.9800 . ?
C433 H43H 0.9800 . ?
C433 H43I 0.9800 . ?
C434 C435 1.545(11) . ?
C434 H43J 0.9900 . ?
C434 H43K 0.9900 . ?
C435 C436 1.448(11) . ?
C435 H43L 0.9900 . ?
C435 H43M 0.9900 . ?
C436 C437 1.493(10) . ?
C436 H43N 0.9900 . ?
C436 H43O 0.9900 . ?
C437 H43P 0.9800 . ?
C437 H43Q 0.9800 . ?
C437 H43R 0.9800 . ?
C438 C439 1.542(10) . ?
C438 H43S 0.9900 . ?
C438 H43T 0.9900 . ?
C439 C440 1.372(13) . ?
C439 H43U 0.9900 . ?
C439 H43V 0.9900 . ?
C440 C441 1.454(15) . ?
C440 H44A 0.9900 . ?
C440 H44B 0.9900 . ?
C441 H44C 0.9800 . ?
C441 H44D 0.9800 . ?
C441 H44E 0.9800 . ?
C442 C443 1.508(8) . ?
C442 H44F 0.9900 . ?
C442 H44G 0.9900 . ?
C443 C444 1.506(9) . ?
C443 H44H 0.9900 . ?
C443 H44I 0.9900 . ?
C444 C445 1.504(8) . ?
C444 H44J 0.9900 . ?
C444 H44K 0.9900 . ?
C445 H44L 0.9800 . ?
C445 H44M 0.9800 . ?
C445 H44N 0.9800 . ?
N446 C459 1.513(6) . ?
N446 C451 1.514(5) . ?
N446 C455 1.518(6) . ?
N446 C447 1.531(6) . ?
C447 C448 1.514(8) . ?
C447 H44O 0.9900 . ?
C447 H44P 0.9900 . ?
C448 C449 1.516(8) . ?
C448 H44Q 0.9900 . ?
C448 H44R 0.9900 . ?
C449 C450 1.521(10) . ?
C449 H44S 0.9900 . ?
C449 H44T 0.9900 . ?
C450 H45D 0.9800 . ?
C450 H45E 0.9800 . ?
C450 H45F 0.9800 . ?
C451 C452 1.523(7) . ?
C451 H45G 0.9900 . ?
C451 H45H 0.9900 . ?
C452 C453 1.540(7) . ?
C452 H45I 0.9900 . ?
C452 H45J 0.9900 . ?
C453 C454 1.500(9) . ?
C453 H45K 0.9900 . ?
C453 H45L 0.9900 . ?
C454 H45M 0.9800 . ?
C454 H45N 0.9800 . ?
C454 H45O 0.9800 . ?
C455 C456 1.508(7) . ?
C455 H45P 0.9900 . ?
C455 H45Q 0.9900 . ?
C456 C457 1.525(7) . ?
C456 H45R 0.9900 . ?
C456 H45S 0.9900 . ?
C457 C458 1.529(8) . ?
C457 H45T 0.9900 . ?
C457 H45U 0.9900 . ?
C458 H45V 0.9800 . ?
C458 H45W 0.9800 . ?
C458 H45X 0.9800 . ?
C459 C460 1.517(7) . ?
C459 H45Y 0.9900 . ?
C459 H45Z 0.9900 . ?
C460 C461 1.524(8) . ?
C460 H46A 0.9900 . ?
C460 H46B 0.9900 . ?
C461 C462 1.501(11) . ?
C461 H46C 0.9900 . ?
C461 H46D 0.9900 . ?
C462 H46E 0.9800 . ?
C462 H46F 0.9800 . ?
C462 H46G 0.9800 . ?
N463 C476 1.506(8) . ?
N463 C472 1.507(9) . ?
N463 C468 1.529(8) . ?
N463 C464 1.538(10) . ?
C464 C465 1.506(12) . ?
C464 H46H 0.9900 . ?
C464 H46I 0.9900 . ?
C465 C466 1.629(14) . ?
C465 H46J 0.9900 . ?
C465 H46K 0.9900 . ?
C466 C467 1.419(13) . ?
C466 H46L 0.9900 . ?
C466 H46M 0.9900 . ?
C467 H46N 0.9800 . ?
C467 H46O 0.9800 . ?
C467 H46P 0.9800 . ?
C468 C469 1.511(12) . ?
C468 C47A 1.522(12) . ?
C468 H46Q 0.9900 . ?
C468 H46R 0.9900 . ?
C468 H46U 0.9900 . ?
C468 H46V 0.9900 . ?
C469 C470 1.520(12) . ?
C469 H46S 0.9900 . ?
C469 H46T 0.9900 . ?
C470 C471 1.485(13) . ?
C470 H47A 0.9900 . ?
C470 H47B 0.9900 . ?
C471 H47C 0.9800 . ?
C471 H47D 0.9800 . ?
C471 H47E 0.9800 . ?
C47A C47B 1.520(12) . ?
C47A H47X 0.9900 . ?
C47A H47Y 0.9900 . ?
C47B C47C 1.496(14) . ?
C47B H47Z 0.9900 . ?
C47B H471 0.9900 . ?
C47C H472 0.9800 . ?
C47C H473 0.9800 . ?
C47C H474 0.9800 . ?
C472 C473 1.511(10) . ?
C472 H47F 0.9900 . ?
C472 H47G 0.9900 . ?
C473 C474 1.540(10) . ?
C473 H47H 0.9900 . ?
C473 H47I 0.9900 . ?
C474 C475 1.495(13) . ?
C474 H47J 0.9900 . ?
C474 H47K 0.9900 . ?
C475 H47L 0.9800 . ?
C475 H47M 0.9800 . ?
C475 H47N 0.9800 . ?
C476 C477 1.537(10) . ?
C476 H47O 0.9900 . ?
C476 H47P 0.9900 . ?
C477 C478 1.530(13) . ?
C477 H47Q 0.9900 . ?
C477 H47R 0.9900 . ?
C478 C479 1.543(14) . ?
C478 H47S 0.9900 . ?
C478 H47T 0.9900 . ?
C479 H47U 0.9800 . ?
C479 H47V 0.9800 . ?
C479 H47W 0.9800 . ?
N480 C489 1.422(8) . ?
N480 C485 1.448(10) . ?
N480 C493 1.493(10) . ?
N480 C481 1.589(9) . ?
C481 C482 1.394(10) . ?
C481 H48A 0.9900 . ?
C481 H48B 0.9900 . ?
C482 C483 1.379(10) . ?
C482 H48C 0.9900 . ?
C482 H48D 0.9900 . ?
C483 C484 1.379(11) . ?
C483 H48E 0.9900 . ?
C483 H48F 0.9900 . ?
C484 H48G 0.9800 . ?
C484 H48H 0.9800 . ?
C484 H48I 0.9800 . ?
C485 C486 1.382(12) . ?
C485 H48J 0.9900 . ?
C485 H48K 0.9900 . ?
C486 C487 1.506(13) . ?
C486 H48L 0.9900 . ?
C486 H48M 0.9900 . ?
C487 C488 1.423(14) . ?
C487 H48N 0.9900 . ?
C487 H48O 0.9900 . ?
C488 H48P 0.9800 . ?
C488 H48Q 0.9800 . ?
C488 H48R 0.9800 . ?
C489 C490 1.475(15) . ?
C489 H48S 0.9900 . ?
C489 H48T 0.9900 . ?
C490 C491 1.540(16) . ?
C490 H49A 0.9900 . ?
C490 H49B 0.9900 . ?
C491 C492 1.420(16) . ?
C491 H49C 0.9900 . ?
C491 H49D 0.9900 . ?
C492 H49E 0.9800 . ?
C492 H49F 0.9800 . ?
C492 H49G 0.9800 . ?
C493 C494 1.547(11) . ?
C493 H49H 0.9900 . ?
C493 H49I 0.9900 . ?
C494 C495 1.583(13) . ?
C494 H49J 0.9900 . ?
C494 H49K 0.9900 . ?
C495 C496 1.664(14) . ?
C495 H49L 0.9900 . ?
C495 H49M 0.9900 . ?
C496 H49N 0.9800 . ?
C496 H49O 0.9800 . ?
C496 H49P 0.9800 . ?
N497 C510 1.512(8) . ?
N497 C506 1.514(7) . ?
N497 C502 1.528(7) . ?
N497 C498 1.546(8) . ?
C498 C499 1.442(10) . ?
C498 H49Q 0.9900 . ?
C498 H49R 0.9900 . ?
C499 C500 1.578(10) . ?
C499 H49S 0.9900 . ?
C499 H49T 0.9900 . ?
C500 C501 1.477(13) . ?
C500 H50A 0.9900 . ?
C500 H50B 0.9900 . ?
C501 H50C 0.9800 . ?
C501 H50D 0.9800 . ?
C501 H50E 0.9800 . ?
C502 C503 1.488(10) . ?
C502 H50F 0.9900 . ?
C502 H50G 0.9900 . ?
C503 C504 1.547(12) . ?
C503 H50H 0.9900 . ?
C503 H50I 0.9900 . ?
C504 C505 1.418(14) . ?
C504 H50J 0.9900 . ?
C504 H50K 0.9900 . ?
C505 H50L 0.9800 . ?
C505 H50M 0.9800 . ?
C505 H50N 0.9800 . ?
C506 C507 1.524(8) . ?
C506 H50O 0.9900 . ?
C506 H50P 0.9900 . ?
C507 C508 1.523(8) . ?
C507 H50Q 0.9900 . ?
C507 H50R 0.9900 . ?
C508 C509 1.544(10) . ?
C508 H50S 0.9900 . ?
C508 H50T 0.9900 . ?
C509 H50U 0.9800 . ?
C509 H50V 0.9800 . ?
C509 H50W 0.9800 . ?
C510 C511 1.474(9) . ?
C510 H51A 0.9900 . ?
C510 H51B 0.9900 . ?
C511 C512 1.538(11) . ?
C511 H51C 0.9900 . ?
C511 H51D 0.9900 . ?
C512 C513 1.450(14) . ?
C512 H51E 0.9900 . ?
C512 H51F 0.9900 . ?
C513 H51G 0.9800 . ?
C513 H51H 0.9800 . ?
C513 H51I 0.9800 . ?
N514 C527 1.489(8) . ?
N514 C523 1.519(8) . ?
N514 C515 1.532(9) . ?
N514 C519 1.538(8) . ?
C515 C516 1.535(11) . ?
C515 H51J 0.9900 . ?
C515 H51K 0.9900 . ?
C516 C517 1.507(11) . ?
C516 H51L 0.9900 . ?
C516 H51M 0.9900 . ?
C517 C518 1.509(16) . ?
C517 H51N 0.9900 . ?
C517 H51O 0.9900 . ?
C518 H51P 0.9800 . ?
C518 H51Q 0.9800 . ?
C518 H51R 0.9800 . ?
C519 C520 1.506(11) . ?
C519 H51S 0.9900 . ?
C519 H51T 0.9900 . ?
C520 C521 1.545(14) . ?
C520 H52A 0.9900 . ?
C520 H52B 0.9900 . ?
C521 C522 1.547(14) . ?
C521 H52C 0.9900 . ?
C521 H52D 0.9900 . ?
C522 H52E 0.9800 . ?
C522 H52F 0.9800 . ?
C522 H52G 0.9800 . ?
C523 C524 1.500(12) . ?
C523 H52H 0.9900 . ?
C523 H52I 0.9900 . ?
C524 C525 1.520(8) . ?
C524 H52J 0.9900 . ?
C524 H52K 0.9900 . ?
C525 C526 1.449(15) . ?
C525 H52L 0.9900 . ?
C525 H52M 0.9900 . ?
C526 H52N 0.9800 . ?
C526 H52O 0.9800 . ?
C526 H52P 0.9800 . ?
C527 C528 1.526(9) . ?
C527 H52Q 0.9900 . ?
C527 H52R 0.9900 . ?
C528 C529 1.503(12) . ?
C528 H52S 0.9900 . ?
C528 H52T 0.9900 . ?
C529 C530 1.418(16) . ?
C529 H52U 0.9900 . ?
C529 H52V 0.9900 . ?
C530 H53A 0.9800 . ?
C530 H53B 0.9800 . ?
C530 H53C 0.9800 . ?
N531 C53A 1.40(4) . ?
N531 C540 1.469(10) . ?
N531 C544 1.524(7) . ?
N531 C532 1.534(11) . ?
N531 C536 1.58(2) . ?
C532 C533 1.511(14) . ?
C532 H53D 0.9900 . ?
C532 H53E 0.9900 . ?
C533 C534 1.552(12) . ?
C533 H53F 0.9900 . ?
C533 H53G 0.9900 . ?
C534 C535 1.474(16) . ?
C534 H53H 0.9900 . ?
C534 H53I 0.9900 . ?
C535 H53J 0.9800 . ?
C535 H53K 0.9800 . ?
C535 H53L 0.9800 . ?
C536 C537 1.48(2) . ?
C536 H53M 0.9900 . ?
C536 H53N 0.9900 . ?
C537 C538 1.507(13) . ?
C537 H53O 0.9900 . ?
C537 H53P 0.9900 . ?
C538 C539 1.496(13) . ?
C538 H53Q 0.9900 . ?
C538 H53R 0.9900 . ?
C539 H53S 0.9800 . ?
C539 H53T 0.9800 . ?
C539 H53U 0.9800 . ?
C53A C53B 1.65(5) . ?
C53A H53V 0.9900 . ?
C53A H53W 0.9900 . ?
C53B C53C 1.50(3) . ?
C53B H53X 0.9900 . ?
C53B H53Y 0.9900 . ?
C53C C53D 1.53(3) . ?
C53C H53Z 0.9900 . ?
C53C H531 0.9900 . ?
C53D H532 0.9800 . ?
C53D H533 0.9800 . ?
C53D H534 0.9800 . ?
C540 C541 1.396(12) . ?
C540 H54A 0.9900 . ?
C540 H54B 0.9900 . ?
C541 C542 1.472(12) . ?
C541 H54C 0.9900 . ?
C541 H54D 0.9900 . ?
C542 C543 1.357(13) . ?
C542 H54E 0.9900 . ?
C542 H54F 0.9900 . ?
C543 H54G 0.9800 . ?
C543 H54H 0.9800 . ?
C543 H54I 0.9800 . ?
C544 C545 1.513(10) . ?
C544 H54J 0.9900 . ?
C544 H54K 0.9900 . ?
C545 C546 1.550(9) . ?
C545 H54L 0.9900 . ?
C545 H54M 0.9900 . ?
C546 C547 1.494(13) . ?
C546 H54N 0.9900 . ?
C546 H54O 0.9900 . ?
C547 H54P 0.9800 . ?
C547 H54Q 0.9800 . ?
C547 H54R 0.9800 . ?
N548 C557 1.478(9) . ?
N548 C561 1.519(9) . ?
N548 C553 1.524(8) . ?
N548 C549 1.571(11) . ?
C549 C550 1.483(11) . ?
C549 H54S 0.9900 . ?
C549 H54T 0.9900 . ?
C550 C551 1.516(11) . ?
C550 H55A 0.9900 . ?
C550 H55B 0.9900 . ?
C551 C552 1.427(13) . ?
C551 H55C 0.9900 . ?
C551 H55D 0.9900 . ?
C552 H55E 0.9800 . ?
C552 H55F 0.9800 . ?
C552 H55G 0.9800 . ?
C553 C554 1.528(9) . ?
C553 H55H 0.9900 . ?
C553 H55I 0.9900 . ?
C554 C555 1.523(9) . ?
C554 H55J 0.9900 . ?
C554 H55K 0.9900 . ?
C555 C556 1.549(12) . ?
C555 H55L 0.9900 . ?
C555 H55M 0.9900 . ?
C556 H55N 0.9800 . ?
C556 H55O 0.9800 . ?
C556 H55P 0.9800 . ?
C557 C558 1.459(11) . ?
C557 H55Q 0.9900 . ?
C557 H55R 0.9900 . ?
C558 C559 1.546(12) . ?
C558 H55S 0.9900 . ?
C558 H55T 0.9900 . ?
C559 C560 1.410(11) . ?
C559 H55U 0.9900 . ?
C559 H55V 0.9900 . ?
C560 H56A 0.9800 . ?
C560 H56B 0.9800 . ?
C560 H56C 0.9800 . ?
C561 C562 1.473(10) . ?
C561 H56D 0.9900 . ?
C561 H56E 0.9900 . ?
C562 C563 1.483(12) . ?
C562 H56F 0.9900 . ?
C562 H56G 0.9900 . ?
C563 C564 1.517(14) . ?
C563 H56H 0.9900 . ?
C563 H56I 0.9900 . ?
C564 H56J 0.9800 . ?
C564 H56K 0.9800 . ?
C564 H56L 0.9800 . ?
S1 O565 1.476(6) . ?
S1 C566 1.723(10) . ?
S1 C567 1.766(8) . ?
C566 H56M 0.9800 . ?
C566 H56N 0.9800 . ?
C566 H56O 0.9800 . ?
C567 H56P 0.9800 . ?
C567 H56Q 0.9800 . ?
C567 H56R 0.9800 . ?
S2 O568 1.485(6) . ?
S2 C570 1.710(13) . ?
S2 C569 1.781(11) . ?
C569 H56S 0.9800 . ?
C569 H56T 0.9800 . ?
C569 H56U 0.9800 . ?
C570 H57A 0.9800 . ?
C570 H57B 0.9800 . ?
C570 H57C 0.9800 . ?
S3 O571 1.523(7) . ?
S3 C57B 1.731(15) . ?
S3 C573 1.751(14) . ?
S3 C572 1.787(9) . ?
C572 H57D 0.9800 . ?
C572 H57E 0.9800 . ?
C572 H57F 0.9800 . ?
C573 H57G 0.9800 . ?
C573 H57H 0.9800 . ?
C573 H57I 0.9800 . ?
C57B H57J 0.9800 . ?
C57B H57K 0.9800 . ?
C57B H57L 0.9800 . ?
S4 O574 1.519(8) . ?
S4 C576 1.763(13) . ?
S4 C575 1.800(11) . ?
C575 H57M 0.9800 . ?
C575 H57N 0.9800 . ?
C575 H57O 0.9800 . ?
C576 H57P 0.9800 . ?
C576 H57Q 0.9800 . ?
C576 H57R 0.9800 . ?
S5 O577 1.400(9) . ?
S5 C578 1.507(7) . ?
S5 C579 1.717(9) . ?
C578 H57S 0.9800 . ?
C578 H57T 0.9800 . ?
C578 H57U 0.9800 . ?
C579 H57V 0.9800 . ?
C579 H57W 0.9800 . ?
C579 H57X 0.9800 . ?
S6 O580 1.487(9) . ?
S6 C582 1.689(10) . ?
S6 C581 1.758(12) . ?
C581 H58A 0.9800 . ?
C581 H58B 0.9800 . ?
C581 H58C 0.9800 . ?
C582 H58D 0.9800 . ?
C582 H58E 0.9800 . ?
C582 H58F 0.9800 . ?
S7 O583 1.407(7) . ?
S7 C585 1.668(10) . ?
S7 C584 1.669(10) . ?
C584 H58G 0.9800 . ?
C584 H58H 0.9800 . ?
C584 H58I 0.9800 . ?
C585 H58J 0.9800 . ?
C585 H58K 0.9800 . ?
C585 H58L 0.9800 . ?
S8 C587 1.472(7) . ?
S8 O586 1.501(7) . ?
S8 C588 1.671(10) . ?
C587 H58M 0.9800 . ?
C587 H58N 0.9800 . ?
C587 H58O 0.9800 . ?
C588 H58P 0.9800 . ?
C588 H58Q 0.9800 . ?
C588 H58R 0.9800 . ?

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
O1 P1 O2 116.95(18) . . ?
O1 P1 O3 107.80(17) . . ?
O2 P1 O3 110.57(17) . . ?
O1 P1 O4 105.31(18) . . ?
O2 P1 O4 109.46(17) . . ?
O3 P1 O4 106.11(18) . . ?
O7 P2 O5 118.21(19) . . ?
O7 P2 O6 110.59(16) . . ?
O5 P2 O6 108.88(16) . . ?
O7 P2 O4 109.13(18) . . ?
O5 P2 O4 103.63(17) . . ?
O6 P2 O4 105.46(17) . . ?
P1 O3 H3O 109.5 . . ?
P1 O4 P2 136.4(2) . . ?
P2 O6 H6O 109.5 . . ?
O10 P3 O8 117.53(17) . . ?
O10 P3 O9 110.70(16) . . ?
O8 P3 O9 108.33(17) . . ?
O10 P3 O11 109.86(18) . . ?
O8 P3 O11 103.58(17) . . ?
O9 P3 O11 106.06(17) . . ?
O14 P4 O12 117.17(18) . . ?
O14 P4 O15 111.57(17) . . ?
O12 P4 O15 108.61(18) . . ?
O14 P4 O11 109.93(18) . . ?
O12 P4 O11 103.02(16) . . ?
O15 P4 O11 105.64(17) . . ?
P3 O9 H9O 109.5 . . ?
P3 O11 P4 134.7(2) . . ?
P4 O15 H15O 109.5 . . ?
O16 P5 O18 116.67(17) . . ?
O16 P5 O17 108.70(18) . . ?
O18 P5 O17 111.00(18) . . ?
O16 P5 O19 103.03(19) . . ?
O18 P5 O19 110.3(2) . . ?
O17 P5 O19 106.47(19) . . ?
O21 P6 O22 117.9(3) . . ?
O21 P6 O20 110.3(2) . . ?
O22 P6 O20 109.1(2) . . ?
O21 P6 O19 108.4(2) . . ?
O22 P6 O19 106.4(2) . . ?
O20 P6 O19 103.8(2) . . ?
O20B P6B O22B 115.3(8) . . ?
O20B P6B O21B 113.2(8) . . ?
O22B P6B O21B 109.8(7) . . ?
O20B P6B O19 117.9(6) . . ?
O22B P6B O19 90.9(6) . . ?
O21B P6B O19 107.6(5) . . ?
P5 O17 H17O 109.5 . . ?
P6 O19 P5 139.6(3) . . ?
P5 O19 P6B 110.4(3) . . ?
P6 O20 H20O 109.5 . . ?
O593 O22 P6 127.7(6) . . ?
P6B O21B H21P 109.5 . . ?
O25 P7 O23 118.1(3) . . ?
O25 P7 O24 110.6(3) . . ?
O23 P7 O24 108.1(2) . . ?
O25 P7 O26 109.6(2) . . ?
O23 P7 O26 102.8(2) . . ?
O24 P7 O26 107.0(2) . . ?
O26 P7B O23B 119.6(6) . . ?
O26 P7B O24B 93.0(6) . . ?
O23B P7B O24B 115.1(7) . . ?
O26 P7B O25B 104.2(6) . . ?
O23B P7B O25B 113.5(8) . . ?
O24B P7B O25B 109.1(8) . . ?
O29 P8 O27 117.38(19) . . ?
O29 P8 O30 111.11(17) . . ?
O27 P8 O30 108.35(17) . . ?
O29 P8 O26 109.0(2) . . ?
O27 P8 O26 104.2(2) . . ?
O30 P8 O26 105.95(18) . . ?
P7 O24 H24O 109.5 . . ?
P7B O25B H25P 109.5 . . ?
P7B O26 P8 158.4(4) . . ?
P8 O26 P7 131.6(3) . . ?
P8 O30 H30O 109.5 . . ?
O32B P9 O31B 119.4(6) . . ?
O32B P9 O33 115.7(4) . . ?
O31B P9 O33 113.7(6) . . ?
O31 P9 O33 112.8(5) . . ?
O31 P9 O34 117.0(6) . . ?
O33 P9 O34 111.6(2) . . ?
O31 P9 O32 106.4(5) . . ?
O33 P9 O32 108.2(2) . . ?
O34 P9 O32 99.5(3) . . ?
O32B P9 O34B 108.2(5) . . ?
O31B P9 O34B 91.5(8) . . ?
O33 P9 O34B 103.9(3) . . ?
O36 P10 O35 119.3(3) . . ?
O36 P10 O37 107.7(3) . . ?
O35 P10 O37 111.4(2) . . ?
O37 P10 O34B 103.2(3) . . ?
O37 P10 O35B 116.6(3) . . ?
O34B P10 O35B 107.3(4) . . ?
O37 P10 O36B 116.8(3) . . ?
O34B P10 O36B 108.0(5) . . ?
O35B P10 O36B 104.4(4) . . ?
O36 P10 O34 103.2(3) . . ?
O35 P10 O34 108.1(3) . . ?
O37 P10 O34 106.1(2) . . ?
P9 O32 H32O 109.5 . . ?
P9 O32B H32P 109.5 . . ?
P9 O34 P10 135.6(3) . . ?
P10 O34B P9 134.3(5) . . ?
P10 O37 H37O 109.5 . . ?
O38 P11 O40 113.02(16) . . ?
O38 P11 O39 110.80(18) . . ?
O40 P11 O39 110.03(18) . . ?
O38 P11 O41 117.4(2) . . ?
O40 P11 O41 109.49(18) . . ?
O39 P11 O41 94.6(3) . . ?
O38 P11 O41B 91.4(3) . . ?
O40 P11 O41B 106.8(3) . . ?
O39 P11 O41B 123.7(4) . . ?
O44 P12 O42 119.4(3) . . ?
O44 P12 O45 107.4(2) . . ?
O42B P12 O45 117.7(3) . . ?
O42 P12 O45 109.0(2) . . ?
O42B P12 O41B 108.1(5) . . ?
O45 P12 O41B 106.1(3) . . ?
O44 P12 O41 106.2(3) . . ?
O42 P12 O41 108.7(3) . . ?
O45 P12 O41 105.14(19) . . ?
O42B P12 O44B 102.8(5) . . ?
O45 P12 O44B 116.6(3) . . ?
O41B P12 O44B 104.4(5) . . ?
P11 O39 H39O 109.5 . . ?
P11 O41 P12 138.7(3) . . ?
P12 O41B P11 134.1(6) . . ?
P12 O45 H45 109.5 . . ?
C5 N1 N2 111.6(5) . . ?
C5 N1 C59 127.8(4) . . ?
N2 N1 C59 120.5(5) . . ?
N3 N2 N1 106.3(5) . . ?
N2 N3 C4 110.8(4) . . ?
C8 N7 C6 117.5(4) . . ?
C13 N12 C8 126.7(4) . . ?
C13 N12 H12 116.7 . . ?
C8 N12 H12 116.7 . . ?
N17 N16 C20 111.0(4) . . ?
N17 N16 C14 120.3(4) . . ?
C20 N16 C14 128.5(4) . . ?
N18 N17 N16 106.9(4) . . ?
N17 N18 C19 108.3(4) . . ?
C23 N22 C21 117.7(5) . . ?
C28 N27 C23 127.4(4) . . ?
C28 N27 H27 116.3 . . ?
C23 N27 H27 116.3 . . ?
N32 N31 C35 111.3(4) . . ?
N32 N31 C29 120.0(4) . . ?
C35 N31 C29 128.6(4) . . ?
N33 N32 N31 107.2(4) . . ?
N32 N33 C34 108.2(4) . . ?
C38 N37 C36 117.8(4) . . ?
C43 N42 C38 126.7(3) . . ?
C43 N42 H42 116.6 . . ?
C38 N42 H42 116.6 . . ?
C50 N46 N47 110.5(4) . . ?
C50 N46 C44 126.6(3) . . ?
N47 N46 C44 122.4(3) . . ?
N48 N47 N46 107.5(3) . . ?
N47 N48 C49 109.0(4) . . ?
C53 N52 C51 118.0(4) . . ?
C58 N57 C53 126.8(5) . . ?
C58 N57 H57 116.6 . . ?
C53 N57 H57 116.6 . . ?
N3 C4 C5 106.6(5) . . ?
N3 C4 C6 122.5(5) . . ?
C5 C4 C6 130.2(5) . . ?
N1 C5 C4 104.7(4) . . ?
N1 C5 H5 127.6 . . ?
C4 C5 H5 127.6 . . ?
N7 C6 C11 123.1(5) . . ?
N7 C6 C4 115.2(5) . . ?
C11 C6 C4 121.6(5) . . ?
N7 C8 N12 113.0(4) . . ?
N7 C8 C9 123.4(5) . . ?
N12 C8 C9 123.6(4) . . ?
C10 C9 C8 116.8(5) . . ?
C10 C9 H9 121.6 . . ?
C8 C9 H9 121.6 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C6 118.6(5) . . ?
C10 C11 H11 120.7 . . ?
C6 C11 H11 120.7 . . ?
O13 C13 N12 125.1(5) . . ?
O13 C13 C14 120.7(4) . . ?
N12 C13 C14 114.3(4) . . ?
N16 C14 C15 111.1(4) . . ?
N16 C14 C13 107.5(4) . . ?
C15 C14 C13 111.7(4) . . ?
N16 C14 H14 108.8 . . ?
C15 C14 H14 108.8 . . ?
C13 C14 H14 108.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N18 C19 C20 109.5(4) . . ?
N18 C19 C21 123.7(5) . . ?
C20 C19 C21 126.7(5) . . ?
N16 C20 C19 104.3(4) . . ?
N16 C20 H20 127.9 . . ?
C19 C20 H20 127.9 . . ?
N22 C21 C26 124.1(5) . . ?
N22 C21 C19 113.0(5) . . ?
C26 C21 C19 122.9(5) . . ?
N22 C23 N27 111.5(5) . . ?
N22 C23 C24 123.0(6) . . ?
N27 C23 C24 125.4(5) . . ?
C25 C24 C23 117.5(5) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
C24 C25 C26 120.8(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 116.8(6) . . ?
C25 C26 H26 121.6 . . ?
C21 C26 H26 121.6 . . ?
O28 C28 N27 124.1(6) . . ?
O28 C28 C29 122.2(5) . . ?
N27 C28 C29 113.4(4) . . ?
N31 C29 C28 110.2(5) . . ?
N31 C29 C30 110.0(4) . . ?
C28 C29 C30 110.2(4) . . ?
N31 C29 H29 108.8 . . ?
C28 C29 H29 108.8 . . ?
C30 C29 H29 108.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N33 C34 C35 109.1(4) . . ?
N33 C34 C36 120.5(4) . . ?
C35 C34 C36 130.3(4) . . ?
N31 C35 C34 104.1(4) . . ?
N31 C35 H35 128.0 . . ?
C34 C35 H35 128.0 . . ?
N37 C36 C41 122.6(4) . . ?
N37 C36 C34 115.7(4) . . ?
C41 C36 C34 121.6(4) . . ?
N37 C38 C39 123.3(4) . . ?
N37 C38 N42 113.1(3) . . ?
C39 C38 N42 123.6(4) . . ?
C40 C39 C38 117.7(4) . . ?
C40 C39 H39 121.2 . . ?
C38 C39 H39 121.2 . . ?
C41 C40 C39 120.2(4) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C36 118.4(5) . . ?
C40 C41 H41 120.8 . . ?
C36 C41 H41 120.8 . . ?
O43 C43 N42 126.3(4) . . ?
O43 C43 C44 120.4(4) . . ?
N42 C43 C44 113.3(3) . . ?
N46 C44 C45 110.2(4) . . ?
N46 C44 C43 107.4(3) . . ?
C45 C44 C43 110.8(4) . . ?
N46 C44 H44 109.5 . . ?
C45 C44 H44 109.5 . . ?
C43 C44 H44 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N48 C49 C50 108.7(4) . . ?
N48 C49 C51 125.0(4) . . ?
C50 C49 C51 126.3(4) . . ?
N46 C50 C49 104.3(4) . . ?
N46 C50 H50 127.9 . . ?
C49 C50 H50 127.9 . . ?
N52 C51 C56 122.2(5) . . ?
N52 C51 C49 113.1(4) . . ?
C56 C51 C49 124.6(4) . . ?
N52 C53 C54 123.8(5) . . ?
N52 C53 N57 110.4(4) . . ?
C54 C53 N57 125.9(5) . . ?
C53 C54 C55 117.6(5) . . ?
C53 C54 H54 121.2 . . ?
C55 C54 H54 121.2 . . ?
C56 C55 C54 119.8(5) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C51 118.7(5) . . ?
C55 C56 H56 120.7 . . ?
C51 C56 H56 120.7 . . ?
O58 C58 N57 126.1(5) . . ?
O58 C58 C59 121.7(5) . . ?
N57 C58 C59 112.0(5) . . ?
N1 C59 C60 111.2(5) . . ?
N1 C59 C58 111.1(6) . . ?
C60 C59 C58 109.0(5) . . ?
N1 C59 H59 108.5 . . ?
C60 C59 H59 108.5 . . ?
C58 C59 H59 108.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C65 N61 N62 111.0(5) . . ?
C65 N61 C119 128.9(5) . . ?
N62 N61 C119 120.1(5) . . ?
N63 N62 N61 106.8(5) . . ?
N62 N63 C64 109.5(4) . . ?
C66 N67 C68 118.8(4) . . ?
C73 N72 C68 125.4(4) . . ?
C73 N72 H72 117.3 . . ?
C68 N72 H72 117.3 . . ?
C80 N76 N77 111.0(5) . . ?
C80 N76 C74 127.9(4) . . ?
N77 N76 C74 120.7(5) . . ?
N78 N77 N76 106.8(5) . . ?
N77 N78 C79 109.8(5) . . ?
C83 N82 C81 118.2(5) . . ?
C88 N87 C83 125.7(4) . . ?
C88 N87 H87 117.1 . . ?
C83 N87 H87 117.1 . . ?
C95 N91 N92 110.5(5) . . ?
C95 N91 C89 130.0(4) . . ?
N92 N91 C89 119.2(4) . . ?
N93 N92 N91 106.7(4) . . ?
N92 N93 C94 109.2(5) . . ?
C98 N97 C96 118.9(5) . . ?
C103 N102 C98 125.4(5) . . ?
C103 N102 H102 117.3 . . ?
C98 N102 H102 117.3 . . ?
C110 N106 N107 109.0(6) . . ?
C110 N106 C104 128.3(5) . . ?
N107 N106 C104 122.6(6) . . ?
N108 N107 N106 108.3(6) . . ?
N107 N108 C109 109.5(6) . . ?
C111 N112 C113 119.0(5) . . ?
C118 N117 C113 128.2(5) . . ?
C118 N117 H117 115.9 . . ?
C113 N117 H117 115.9 . . ?
N63 C64 C65 107.9(5) . . ?
N63 C64 C66 121.8(5) . . ?
C65 C64 C66 130.3(5) . . ?
N61 C65 C64 104.8(5) . . ?
N61 C65 H65 127.6 . . ?
C64 C65 H65 127.6 . . ?
N67 C66 C71 122.3(6) . . ?
N67 C66 C64 117.0(4) . . ?
C71 C66 C64 120.7(5) . . ?
N67 C68 N72 113.8(4) . . ?
N67 C68 C69 122.2(6) . . ?
N72 C68 C69 124.0(5) . . ?
C70 C69 C68 117.8(6) . . ?
C70 C69 H69 121.1 . . ?
C68 C69 H69 121.1 . . ?
C69 C70 C71 120.8(6) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 H70 119.6 . . ?
C70 C71 C66 117.8(7) . . ?
C70 C71 H71 121.1 . . ?
C66 C71 H71 121.1 . . ?
O73 C73 N72 124.3(6) . . ?
O73 C73 C74 121.3(5) . . ?
N72 C73 C74 114.3(5) . . ?
N76 C74 C75 111.9(5) . . ?
N76 C74 C73 108.7(5) . . ?
C75 C74 C73 112.3(5) . . ?
N76 C74 H74 108.0 . . ?
C75 C74 H74 108.0 . . ?
C73 C74 H74 108.0 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N78 C79 C80 107.6(6) . . ?
N78 C79 C81 124.5(5) . . ?
C80 C79 C81 127.8(5) . . ?
N76 C80 C79 104.8(4) . . ?
N76 C80 H80 127.6 . . ?
C79 C80 H80 127.6 . . ?
N82 C81 C86 122.2(6) . . ?
N82 C81 C79 114.1(4) . . ?
C86 C81 C79 123.7(5) . . ?
N82 C83 C84 124.6(6) . . ?
N82 C83 N87 113.2(4) . . ?
C84 C83 N87 122.2(6) . . ?
C85 C84 C83 115.7(6) . . ?
C85 C84 H84 122.2 . . ?
C83 C84 H84 122.2 . . ?
C84 C85 C86 121.7(5) . . ?
C84 C85 H85 119.1 . . ?
C86 C85 H85 119.1 . . ?
C85 C86 C81 117.5(6) . . ?
C85 C86 H86 121.3 . . ?
C81 C86 H86 121.3 . . ?
O88 C88 N87 124.8(6) . . ?
O88 C88 C89 121.0(6) . . ?
N87 C88 C89 114.2(4) . . ?
N91 C89 C90 110.9(5) . . ?
N91 C89 C88 108.6(5) . . ?
C90 C89 C88 110.7(5) . . ?
N91 C89 H89 108.9 . . ?
C90 C89 H89 108.9 . . ?
C88 C89 H89 108.9 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C95 C94 N93 107.8(5) . . ?
C95 C94 C96 130.6(5) . . ?
N93 C94 C96 121.2(5) . . ?
N91 C95 C94 105.7(4) . . ?
N91 C95 H95 127.2 . . ?
C94 C95 H95 127.2 . . ?
N97 C96 C101 122.2(6) . . ?
N97 C96 C94 116.5(5) . . ?
C101 C96 C94 121.3(5) . . ?
N97 C98 N102 115.1(5) . . ?
N97 C98 C99 123.1(6) . . ?
N102 C98 C99 121.7(6) . . ?
C100 C99 C98 117.3(7) . . ?
C100 C99 H99 121.3 . . ?
C98 C99 H99 121.3 . . ?
C99 C100 C101 120.4(7) . . ?
C99 C100 H100 119.8 . . ?
C101 C100 H100 119.8 . . ?
C100 C101 C96 117.5(6) . . ?
C100 C101 H101 121.3 . . ?
C96 C101 H101 121.3 . . ?
O10B C103 N102 122.8(9) . . ?
O103 C103 N102 124.8(9) . . ?
O10B C103 C104 119.3(9) . . ?
O103 C103 C104 120.1(9) . . ?
N102 C103 C104 113.4(5) . . ?
N106 C104 C105 111.5(5) . . ?
N106 C104 C103 108.3(6) . . ?
C105 C104 C103 111.8(5) . . ?
N106 C104 H104 108.4 . . ?
C105 C104 H104 108.4 . . ?
C103 C104 H104 108.4 . . ?
C104 C105 H10A 109.5 . . ?
C104 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C104 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
N108 C109 C110 108.1(7) . . ?
N108 C109 C111 125.3(6) . . ?
C110 C109 C111 126.5(5) . . ?
N106 C110 C109 105.1(5) . . ?
N106 C110 H110 127.5 . . ?
C109 C110 H110 127.5 . . ?
N112 C111 C116 121.3(8) . . ?
N112 C111 C109 114.6(5) . . ?
C116 C111 C109 124.1(7) . . ?
N112 C113 C114 123.3(7) . . ?
N112 C113 N117 112.1(5) . . ?
C114 C113 N117 124.6(7) . . ?
C115 C114 C113 117.9(8) . . ?
C115 C114 H114 121.1 . . ?
C113 C114 H114 121.1 . . ?
C114 C115 C116 121.3(6) . . ?
C114 C115 H115 119.4 . . ?
C116 C115 H115 119.4 . . ?
C115 C116 C111 117.3(7) . . ?
C115 C116 H116 121.4 . . ?
C111 C116 H116 121.4 . . ?
O118 C118 N117 124.9(8) . . ?
O118 C118 C119 119.3(8) . . ?
N117 C118 C119 115.3(5) . . ?
N61 C119 C118 109.0(5) . . ?
N61 C119 C120 109.4(6) . . ?
C118 C119 C120 109.7(6) . . ?
N61 C119 H119 109.6 . . ?
C118 C119 H119 109.6 . . ?
C120 C119 H119 109.6 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C125 N121 N122 111.2(4) . . ?
C125 N121 C179 127.9(4) . . ?
N122 N121 C179 120.8(4) . . ?
N123 N122 N121 106.8(4) . . ?
N122 N123 C124 109.1(4) . . ?
C126 N127 C128 118.0(4) . . ?
C133 N132 C128 125.7(4) . . ?
C133 N132 H132 117.1 . . ?
C128 N132 H132 117.1 . . ?
C140 N136 N137 111.0(4) . . ?
C140 N136 C134 127.4(4) . . ?
N137 N136 C134 120.9(3) . . ?
N138 N137 N136 107.0(4) . . ?
N137 N138 C139 109.2(4) . . ?
C141 N142 C143 118.1(5) . . ?
C148 N147 C143 127.0(5) . . ?
C148 N147 H147 116.5 . . ?
C143 N147 H147 116.5 . . ?
N152 N151 C155 110.3(7) . . ?
N152 N151 C149 122.3(7) . . ?
C155 N151 C149 127.4(6) . . ?
N153 N152 N151 107.7(7) . . ?
N152 N153 C154 109.6(7) . . ?
C158 N157 C156 118.6(7) . . ?
C163 N162 C158 128.0(6) . . ?
C163 N162 H162 116.0 . . ?
C158 N162 H162 116.0 . . ?
C170 N166 N167 111.1(5) . . ?
C170 N166 C164 127.0(5) . . ?
N167 N166 C164 121.6(5) . . ?
N166 N167 N168 108.7(4) . . ?
N167 N168 C169 105.4(5) . . ?
C173 N172 C171 118.1(4) . . ?
C178 N177 C173 126.5(4) . . ?
C178 N177 H177 116.8 . . ?
C173 N177 H177 116.8 . . ?
N123 C124 C125 107.8(4) . . ?
N123 C124 C126 122.0(4) . . ?
C125 C124 C126 129.9(4) . . ?
N121 C125 C124 105.1(4) . . ?
N121 C125 H125 127.5 . . ?
C124 C125 H125 127.5 . . ?
N127 C126 C131 122.9(5) . . ?
N127 C126 C124 116.4(4) . . ?
C131 C126 C124 120.6(4) . . ?
N127 C128 C129 123.6(4) . . ?
N127 C128 N132 112.8(4) . . ?
C129 C128 N132 123.6(4) . . ?
C130 C129 C128 117.5(5) . . ?
C130 C129 H129 121.2 . . ?
C128 C129 H129 121.2 . . ?
C129 C130 C131 120.1(5) . . ?
C129 C130 H130 119.9 . . ?
C131 C130 H130 119.9 . . ?
C126 C131 C130 117.6(5) . . ?
C126 C131 H131 121.2 . . ?
C130 C131 H131 121.2 . . ?
O133 C133 N132 125.6(4) . . ?
O133 C133 C134 120.5(4) . . ?
N132 C133 C134 113.9(3) . . ?
N136 C134 C135 111.0(4) . . ?
N136 C134 C133 106.4(3) . . ?
C135 C134 C133 111.2(4) . . ?
N136 C134 H134 109.4 . . ?
C135 C134 H134 109.4 . . ?
C133 C134 H134 109.4 . . ?
C134 C135 H13A 109.5 . . ?
C134 C135 H13B 109.5 . . ?
H13A C135 H13B 109.5 . . ?
C134 C135 H13C 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
N138 C139 C140 109.0(5) . . ?
N138 C139 C141 125.6(5) . . ?
C140 C139 C141 125.4(5) . . ?
N136 C140 C139 103.9(4) . . ?
N136 C140 H140 128.1 . . ?
C139 C140 H140 128.1 . . ?
N142 C141 C146 122.6(6) . . ?
N142 C141 C139 113.7(5) . . ?
C146 C141 C139 123.6(5) . . ?
N142 C143 C144 123.0(6) . . ?
N142 C143 N147 110.8(5) . . ?
C144 C143 N147 126.2(6) . . ?
C143 C144 C145 118.0(7) . . ?
C143 C144 H144 121.0 . . ?
C145 C144 H144 121.0 . . ?
C146 C145 C144 120.0(6) . . ?
C146 C145 H145 120.0 . . ?
C144 C145 H145 120.0 . . ?
C145 C146 C141 118.3(6) . . ?
C145 C146 H146 120.8 . . ?
C141 C146 H146 120.8 . . ?
O148 C148 N147 125.4(7) . . ?
O148 C148 C149 121.0(6) . . ?
N147 C148 C149 113.4(5) . . ?
N151 C149 C150 110.6(6) . . ?
N151 C149 C148 109.0(6) . . ?
C150 C149 C148 110.9(8) . . ?
N151 C149 H149 108.7 . . ?
C150 C149 H149 108.7 . . ?
C148 C149 H149 108.7 . . ?
C149 C150 H15D 109.5 . . ?
C149 C150 H15E 109.5 . . ?
H15D C150 H15E 109.5 . . ?
C149 C150 H15F 109.5 . . ?
H15D C150 H15F 109.5 . . ?
H15E C150 H15F 109.5 . . ?
C155 C154 N153 106.4(9) . . ?
C155 C154 C156 130.2(7) . . ?
N153 C154 C156 123.2(7) . . ?
N151 C155 C154 106.0(7) . . ?
N151 C155 H155 127.0 . . ?
C154 C155 H155 127.0 . . ?
N157 C156 C161 119.9(9) . . ?
N157 C156 C154 115.1(7) . . ?
C161 C156 C154 124.8(7) . . ?
N157 C158 N162 114.1(6) . . ?
N157 C158 C159 128.1(7) . . ?
N162 C158 C159 117.7(8) . . ?
C160 C159 C158 110.2(9) . . ?
C160 C159 H159 124.9 . . ?
C158 C159 H159 124.9 . . ?
C161 C160 C159 122.9(8) . . ?
C161 C160 H160 118.5 . . ?
C159 C160 H160 118.5 . . ?
C160 C161 C156 120.3(8) . . ?
C160 C161 H161 119.8 . . ?
C156 C161 H161 119.9 . . ?
O163 C163 N162 127.8(7) . . ?
O163 C163 C164 118.5(8) . . ?
N162 C163 C164 113.8(5) . . ?
N166 C164 C165 111.4(7) . . ?
N166 C164 C163 106.3(5) . . ?
C165 C164 C163 110.9(5) . . ?
N166 C164 H164 109.4 . . ?
C165 C164 H164 109.4 . . ?
C163 C164 H164 109.4 . . ?
C164 C165 H16A 109.5 . . ?
C164 C165 H16B 109.5 . . ?
H16A C165 H16B 109.5 . . ?
C164 C165 H16C 109.5 . . ?
H16A C165 H16C 109.5 . . ?
H16B C165 H16C 109.5 . . ?
C170 C169 N168 109.3(5) . . ?
C170 C169 C171 127.7(4) . . ?
N168 C169 C171 123.0(5) . . ?
N166 C170 C169 105.6(5) . . ?
N166 C170 H170 127.2 . . ?
C169 C170 H170 127.2 . . ?
N172 C171 C176 122.0(5) . . ?
N172 C171 C169 113.2(4) . . ?
C176 C171 C169 124.8(5) . . ?
N172 C173 N177 111.0(4) . . ?
N172 C173 C174 123.5(5) . . ?
N177 C173 C174 125.5(4) . . ?
C175 C174 C173 116.8(5) . . ?
C175 C174 H174 121.6 . . ?
C173 C174 H174 121.6 . . ?
C176 C175 C174 120.8(5) . . ?
C176 C175 H175 119.6 . . ?
C174 C175 H175 119.6 . . ?
C175 C176 C171 118.9(5) . . ?
C175 C176 H176 120.5 . . ?
C171 C176 H176 120.5 . . ?
O178 C178 N177 125.6(5) . . ?
O178 C178 C179 123.0(4) . . ?
N177 C178 C179 111.4(4) . . ?
N121 C179 C178 110.8(4) . . ?
N121 C179 C180 110.3(4) . . ?
C178 C179 C180 109.9(4) . . ?
N121 C179 H179 108.6 . . ?
C178 C179 H179 108.6 . . ?
C180 C179 H179 108.6 . . ?
C179 C180 H18A 109.5 . . ?
C179 C180 H18B 109.5 . . ?
H18A C180 H18B 109.5 . . ?
C179 C180 H18C 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
C185 N181 N182 108.9(7) . . ?
C185 N181 C239 130.6(6) . . ?
N182 N181 C239 120.4(8) . . ?
N183 N182 N181 107.1(8) . . ?
N182 N183 C184 111.3(7) . . ?
C188 N187 C186 117.9(6) . . ?
C193 N192 C188 127.6(6) . . ?
C193 N192 H192 116.2 . . ?
C188 N192 H192 116.2 . . ?
N197 N196 C200 107.9(5) . . ?
N197 N196 C194 123.7(5) . . ?
C200 N196 C194 128.4(6) . . ?
N196 N197 N198 110.2(5) . . ?
N197 N198 C199 105.7(6) . . ?
C203 N202 C201 118.4(4) . . ?
C208 N207 C203 126.2(4) . . ?
C208 N207 H207 116.9 . . ?
C203 N207 H207 116.9 . . ?
C215 N211 N212 111.9(4) . . ?
C215 N211 C209 128.7(5) . . ?
N212 N211 C209 119.1(4) . . ?
N213 N212 N211 106.1(5) . . ?
N212 N213 C214 108.7(5) . . ?
C216 N217 C218 117.5(4) . . ?
C223 N222 C218 125.4(4) . . ?
C223 N222 H222 117.3 . . ?
C218 N222 H222 117.3 . . ?
C230 N226 N227 110.1(5) . . ?
C230 N226 C224 127.5(4) . . ?
N227 N226 C224 121.5(5) . . ?
N228 N227 N226 107.8(5) . . ?
N227 N228 C229 109.1(4) . . ?
C233 N232 C231 119.1(5) . . ?
C238 N237 C233 128.8(5) . . ?
C238 N237 H237 115.6 . . ?
C233 N237 H237 115.6 . . ?
N183 C184 C185 102.7(8) . . ?
N183 C184 C186 124.5(7) . . ?
C185 C184 C186 132.8(7) . . ?
N181 C185 C184 109.6(7) . . ?
N181 C185 H185 125.2 . . ?
C184 C185 H185 125.2 . . ?
N187 C186 C184 114.0(6) . . ?
N187 C186 C191 123.6(9) . . ?
C184 C186 C191 122.2(7) . . ?
N187 C188 N192 115.9(6) . . ?
N187 C188 C189 128.2(6) . . ?
N192 C188 C189 115.5(7) . . ?
C190 C189 C188 108.2(8) . . ?
C190 C189 H189 125.9 . . ?
C188 C189 H189 125.9 . . ?
C191 C190 C189 125.1(7) . . ?
C191 C190 H190 117.5 . . ?
C189 C190 H190 117.5 . . ?
C190 C191 C186 116.9(7) . . ?
C190 C191 H191 121.6 . . ?
C186 C191 H191 121.6 . . ?
O193 C193 N192 130.6(6) . . ?
O193 C193 C194 115.0(6) . . ?
N192 C193 C194 114.0(5) . . ?
N196 C194 C195 109.6(6) . . ?
N196 C194 C193 103.6(5) . . ?
C195 C194 C193 114.6(5) . . ?
N196 C194 H194 109.6 . . ?
C195 C194 H194 109.6 . . ?
C193 C194 H194 109.6 . . ?
C194 C195 H19A 109.5 . . ?
C194 C195 H19B 109.5 . . ?
H19A C195 H19B 109.5 . . ?
C194 C195 H19C 109.5 . . ?
H19A C195 H19C 109.5 . . ?
H19B C195 H19C 109.5 . . ?
N198 C199 C200 108.4(5) . . ?
N198 C199 C201 123.9(5) . . ?
C200 C199 C201 127.6(5) . . ?
N196 C200 C199 107.6(5) . . ?
N196 C200 H200 126.2 . . ?
C199 C200 H200 126.2 . . ?
N202 C201 C206 122.2(4) . . ?
N202 C201 C199 113.3(4) . . ?
C206 C201 C199 124.4(4) . . ?
N202 C203 C204 123.4(4) . . ?
N202 C203 N207 112.1(4) . . ?
C204 C203 N207 124.5(4) . . ?
C205 C204 C203 116.5(5) . . ?
C205 C204 H204 121.7 . . ?
C203 C204 H204 121.7 . . ?
C206 C205 C204 121.2(4) . . ?
C206 C205 H205 119.4 . . ?
C204 C205 H205 119.4 . . ?
C205 C206 C201 118.1(4) . . ?
C205 C206 H206 121.0 . . ?
C201 C206 H206 121.0 . . ?
O208 C208 N207 125.7(5) . . ?
O208 C208 C209 120.4(5) . . ?
N207 C208 C209 113.9(4) . . ?
N211 C209 C210 110.5(4) . . ?
N211 C209 C208 106.9(4) . . ?
C210 C209 C208 110.3(4) . . ?
N211 C209 H209 109.7 . . ?
C210 C209 H209 109.7 . . ?
C208 C209 H209 109.7 . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
N213 C214 C215 108.7(5) . . ?
N213 C214 C216 121.4(5) . . ?
C215 C214 C216 129.9(5) . . ?
N211 C215 C214 104.5(5) . . ?
N211 C215 H215 127.7 . . ?
C214 C215 H215 127.7 . . ?
N217 C216 C221 123.6(5) . . ?
N217 C216 C214 116.1(4) . . ?
C221 C216 C214 120.4(5) . . ?
N217 C218 C219 122.8(5) . . ?
N217 C218 N222 113.2(4) . . ?
C219 C218 N222 124.0(5) . . ?
C220 C219 C218 118.1(5) . . ?
C220 C219 H219 120.9 . . ?
C218 C219 H219 121.0 . . ?
C219 C220 C221 120.3(5) . . ?
C219 C220 H220 119.9 . . ?
C221 C220 H220 119.9 . . ?
C220 C221 C216 117.7(6) . . ?
C220 C221 H221 121.1 . . ?
C216 C221 H221 121.1 . . ?
O223 C223 N222 124.7(6) . . ?
O223 C223 C224 121.2(5) . . ?
N222 C223 C224 114.0(4) . . ?
N226 C224 C225 112.2(5) . . ?
N226 C224 C223 106.0(4) . . ?
C225 C224 C223 111.0(5) . . ?
N226 C224 H224 109.2 . . ?
C225 C224 H224 109.2 . . ?
C223 C224 H224 109.2 . . ?
C224 C225 H22A 109.5 . . ?
C224 C225 H22B 109.5 . . ?
H22A C225 H22B 109.5 . . ?
C224 C225 H22C 109.5 . . ?
H22A C225 H22C 109.5 . . ?
H22B C225 H22C 109.5 . . ?
N228 C229 C230 107.7(5) . . ?
N228 C229 C231 124.3(5) . . ?
C230 C229 C231 128.0(5) . . ?
N226 C230 C229 105.5(4) . . ?
N226 C230 H230 127.3 . . ?
C229 C230 H230 127.3 . . ?
N232 C231 C236 121.6(6) . . ?
N232 C231 C229 114.2(4) . . ?
C236 C231 C229 124.1(6) . . ?
N232 C233 N237 111.9(5) . . ?
N232 C233 C234 124.2(6) . . ?
N237 C233 C234 123.9(6) . . ?
C235 C234 C233 115.1(6) . . ?
C235 C234 H234 122.5 . . ?
C233 C234 H234 122.5 . . ?
C236 C235 C234 121.7(5) . . ?
C236 C235 H235 119.1 . . ?
C234 C235 H235 119.1 . . ?
C235 C236 C231 118.1(6) . . ?
C235 C236 H236 121.0 . . ?
C231 C236 H236 121.0 . . ?
O238 C238 N237 126.8(7) . . ?
O238 C238 C239 122.1(6) . . ?
N237 C238 C239 110.6(6) . . ?
C240 C239 N181 116.5(7) . . ?
C240 C239 C238 111.7(7) . . ?
N181 C239 C238 99.8(7) . . ?
C240 C239 H239 109.5 . . ?
N181 C239 H239 109.5 . . ?
C238 C239 H239 109.5 . . ?
C239 C240 H24A 109.5 . . ?
C239 C240 H24B 109.5 . . ?
H24A C240 H24B 109.5 . . ?
C239 C240 H24C 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
C245 N241 N242 110.1(5) . . ?
C245 N241 C299 129.1(4) . . ?
N242 N241 C299 120.7(4) . . ?
N243 N242 N241 107.6(4) . . ?
N242 N243 C244 109.4(4) . . ?
C246 N247 C248 117.7(5) . . ?
C253 N252 C248 125.1(4) . . ?
C253 N252 H252 117.4 . . ?
C248 N252 H252 117.4 . . ?
C260 N256 N257 108.6(6) . . ?
C260 N256 C254 128.7(4) . . ?
N257 N256 C254 122.5(6) . . ?
N258 N257 N256 107.3(6) . . ?
C259 N258 N257 108.2(6) . . ?
N262 C261 C266 120.0 . . ?
N262 C261 C259 106.6(6) . . ?
C266 C261 C259 133.1(6) . . ?
C261 N262 C263 120.0 . . ?
N267 C263 C264 119.0(6) . . ?
N267 C263 N262 120.8(6) . . ?
C264 C263 N262 120.0 . . ?
C265 C264 C263 120.0 . . ?
C265 C264 H264 120.0 . . ?
C263 C264 H264 120.0 . . ?
C266 C265 C264 120.0 . . ?
C266 C265 H265 120.0 . . ?
C264 C265 H265 120.0 . . ?
C265 C266 C261 120.0 . . ?
C265 C266 H266 120.0 . . ?
C261 C266 H266 120.0 . . ?
C259 C26A N26B 122.7(8) . . ?
C259 C26A C26F 116.1(7) . . ?
N26B C26A C26F 120.0 . . ?
C26C N26B C26A 120.0 . . ?
N26B C26C C26D 120.0 . . ?
N26B C26C N267 104.2(6) . . ?
C26D C26C N267 134.8(7) . . ?
C26C C26D C26E 120.0 . . ?
C26C C26D H26D 120.0 . . ?
C26E C26D H26D 120.0 . . ?
C26F C26E C26D 120.0 . . ?
C26F C26E H26E 120.0 . . ?
C26D C26E H26E 120.0 . . ?
C26E C26F C26A 120.0 . . ?
C26E C26F H26F 120.0 . . ?
C26A C26F H26F 120.0 . . ?
C263 N267 C268 125.5(6) . . ?
C268 N267 C26C 128.1(6) . . ?
C263 N267 H267 117.3 . . ?
C268 N267 H267 117.3 . . ?
N272 N271 C275 110.6(4) . . ?
N272 N271 C269 116.5(5) . . ?
C275 N271 C269 132.4(4) . . ?
N273 N272 N271 108.2(4) . . ?
N272 N273 C274 108.2(4) . . ?
C278 N277 C276 118.1(4) . . ?
C283 N282 C278 127.0(4) . . ?
C283 N282 H282 116.5 . . ?
C278 N282 H282 116.5 . . ?
C290 N286 N287 110.6(3) . . ?
C290 N286 C284 128.4(3) . . ?
N287 N286 C284 120.6(3) . . ?
N288 N287 N286 107.3(3) . . ?
N287 N288 C289 108.7(3) . . ?
C293 N292 C291 117.8(4) . . ?
C298 N297 C293 123.2(4) . . ?
C298 N297 H297 118.4 . . ?
C293 N297 H297 118.4 . . ?
N243 C244 C245 107.4(5) . . ?
N243 C244 C246 122.3(5) . . ?
C245 C244 C246 130.2(5) . . ?
N241 C245 C244 105.5(4) . . ?
N241 C245 H245 127.3 . . ?
C244 C245 H245 127.3 . . ?
N247 C246 C251 122.4(6) . . ?
N247 C246 C244 115.0(5) . . ?
C251 C246 C244 122.6(5) . . ?
N247 C248 C249 123.3(5) . . ?
N247 C248 N252 113.8(4) . . ?
C249 C248 N252 122.9(5) . . ?
C250 C249 C248 118.1(6) . . ?
C250 C249 H249 121.0 . . ?
C248 C249 H249 121.0 . . ?
C251 C250 C249 119.0(6) . . ?
C251 C250 H250 120.5 . . ?
C249 C250 H250 120.5 . . ?
C250 C251 C246 119.4(6) . . ?
C250 C251 H251 120.3 . . ?
C246 C251 H251 120.3 . . ?
O253 C253 N252 124.6(5) . . ?
O253 C253 C254 121.0(5) . . ?
N252 C253 C254 114.4(4) . . ?
N256 C254 C255 111.6(6) . . ?
N256 C254 C253 105.7(5) . . ?
C255 C254 C253 113.3(5) . . ?
N256 C254 H254 108.7 . . ?
C255 C254 H254 108.7 . . ?
C253 C254 H254 108.7 . . ?
C254 C255 H25A 109.5 . . ?
C254 C255 H25B 109.5 . . ?
H25A C255 H25B 109.5 . . ?
C254 C255 H25C 109.5 . . ?
H25A C255 H25C 109.5 . . ?
H25B C255 H25C 109.5 . . ?
N258 C259 C26A 122.3(8) . . ?
N258 C259 C260 111.0(8) . . ?
C26A C259 C260 126.5(8) . . ?
N258 C259 C261 118.9(6) . . ?
C260 C259 C261 129.9(7) . . ?
N256 C260 C259 104.9(5) . . ?
N256 C260 H260 127.5 . . ?
C259 C260 H260 127.5 . . ?
O268 C268 C269 125.0(9) . . ?
O268 C268 N267 120.6(8) . . ?
C269 C268 N267 114.3(6) . . ?
C268 C269 N271 113.1(7) . . ?
C268 C269 C270 107.8(7) . . ?
N271 C269 C270 109.8(6) . . ?
C268 C269 H269 108.7 . . ?
N271 C269 H269 108.7 . . ?
C270 C269 H269 108.7 . . ?
C269 C270 H27A 109.5 . . ?
C269 C270 H27B 109.5 . . ?
H27A C270 H27B 109.5 . . ?
C269 C270 H27C 109.5 . . ?
H27A C270 H27C 109.5 . . ?
H27B C270 H27C 109.5 . . ?
C275 C274 N273 108.2(4) . . ?
C275 C274 C276 129.8(4) . . ?
N273 C274 C276 122.0(4) . . ?
N271 C275 C274 104.8(4) . . ?
N271 C275 H275 127.6 . . ?
C274 C275 H275 127.6 . . ?
N277 C276 C281 122.9(5) . . ?
N277 C276 C274 115.4(4) . . ?
C281 C276 C274 121.8(5) . . ?
N277 C278 N282 114.0(4) . . ?
N277 C278 C279 122.7(4) . . ?
N282 C278 C279 123.3(4) . . ?
C280 C279 C278 118.2(5) . . ?
C280 C279 H279 120.9 . . ?
C278 C279 H279 120.9 . . ?
C279 C280 C281 120.1(5) . . ?
C279 C280 H280 119.9 . . ?
C281 C280 H280 119.9 . . ?
C280 C281 C276 118.0(5) . . ?
C280 C281 H281 121.0 . . ?
C276 C281 H281 121.0 . . ?
O283 C283 N282 124.1(4) . . ?
O283 C283 C284 120.9(4) . . ?
N282 C283 C284 114.9(4) . . ?
N286 C284 C285 110.9(3) . . ?
N286 C284 C283 105.3(3) . . ?
C285 C284 C283 112.1(3) . . ?
N286 C284 H284 109.5 . . ?
C285 C284 H284 109.5 . . ?
C283 C284 H284 109.5 . . ?
C284 C285 H28A 109.5 . . ?
C284 C285 H28B 109.5 . . ?
H28A C285 H28B 109.5 . . ?
C284 C285 H28C 109.5 . . ?
H28A C285 H28C 109.5 . . ?
H28B C285 H28C 109.5 . . ?
N288 C289 C290 108.7(4) . . ?
N288 C289 C291 123.6(4) . . ?
C290 C289 C291 127.7(4) . . ?
N286 C290 C289 104.7(4) . . ?
N286 C290 H290 127.7 . . ?
C289 C290 H290 127.7 . . ?
N292 C291 C296 122.5(4) . . ?
N292 C291 C289 114.9(4) . . ?
C296 C291 C289 122.6(4) . . ?
N292 C293 C294 123.9(4) . . ?
N292 C293 N297 113.7(4) . . ?
C294 C293 N297 122.3(4) . . ?
C295 C294 C293 117.4(4) . . ?
C295 C294 H294 121.3 . . ?
C293 C294 H294 121.3 . . ?
C296 C295 C294 120.3(4) . . ?
C296 C295 H295 119.9 . . ?
C294 C295 H295 119.9 . . ?
C295 C296 C291 118.1(4) . . ?
C295 C296 H296 121.0 . . ?
C291 C296 H296 121.0 . . ?
O298 C298 N297 124.6(4) . . ?
O298 C298 C299 121.6(4) . . ?
N297 C298 C299 113.8(4) . . ?
N241 C299 C300 110.4(4) . . ?
N241 C299 C298 107.3(4) . . ?
C300 C299 C298 110.8(4) . . ?
N241 C299 H299 109.4 . . ?
C300 C299 H299 109.4 . . ?
C298 C299 H299 109.4 . . ?
C299 C300 H30D 109.5 . . ?
C299 C300 H30E 109.5 . . ?
H30D C300 H30E 109.5 . . ?
C299 C300 H30F 109.5 . . ?
H30D C300 H30F 109.5 . . ?
H30E C300 H30F 109.5 . . ?
N302 N301 C305 111.2(4) . . ?
N302 N301 C359 120.1(4) . . ?
C305 N301 C359 128.6(4) . . ?
N303 N302 N301 107.2(4) . . ?
N302 N303 C304 108.6(4) . . ?
C308 N307 C306 118.0(4) . . ?
C313 N312 C308 127.0(4) . . ?
C313 N312 H312 116.5 . . ?
C308 N312 H312 116.5 . . ?
C320 N316 N317 111.7(3) . . ?
C320 N316 C314 126.9(3) . . ?
N317 N316 C314 121.3(3) . . ?
N318 N317 N316 106.7(3) . . ?
N317 N318 C319 108.4(3) . . ?
C323 N322 C321 118.8(4) . . ?
C328 N327 C323 128.3(5) . . ?
C328 N327 H327 115.8 . . ?
C323 N327 H327 115.8 . . ?
N332 N331 C335 108.0 . . ?
N332 N331 C329 119.5(9) . . ?
C335 N331 C329 126.1(9) . . ?
N331 N332 N333 108.0 . . ?
C334 N333 N332 108.0 . . ?
N333 C334 C335 108.0 . . ?
N333 C334 C336 115.2(8) . . ?
C335 C334 C336 130.1(9) . . ?
C334 C335 N331 108.0 . . ?
C334 C335 H335 126.0 . . ?
N331 C335 H335 126.0 . . ?
C329 N33A C33E 136.3(10) . . ?
C329 N33A N33B 111.7(9) . . ?
C33E N33A N33B 108.0 . . ?
N33C N33B N33A 108.0 . . ?
N33B N33C C33D 108.0 . . ?
C336 C33D C33E 128.1(8) . . ?
C336 C33D N33C 123.5(8) . . ?
C33E C33D N33C 108.0 . . ?
N33A C33E C33D 108.0 . . ?
N33A C33E H33E 126.0 . . ?
C33D C33E H33E 126.0 . . ?
C338 N337 C336 117.6(4) . . ?
C343 N342 C338 126.8(4) . . ?
C343 N342 H342 116.6 . . ?
C338 N342 H342 116.6 . . ?
C350 N346 N347 110.7(3) . . ?
C350 N346 C344 128.0(3) . . ?
N347 N346 C344 121.2(3) . . ?
N348 N347 N346 107.0(3) . . ?
N347 N348 C349 108.5(3) . . ?
C351 N352 C353 118.8(4) . . ?
C358 N357 C353 126.8(4) . . ?
C358 N357 H357 116.6 . . ?
C353 N357 H357 116.6 . . ?
N303 C304 C305 108.6(4) . . ?
N303 C304 C306 120.5(4) . . ?
C305 C304 C306 130.7(4) . . ?
N301 C305 C304 104.3(4) . . ?
N301 C305 H305 127.8 . . ?
C304 C305 H305 127.8 . . ?
N307 C306 C311 122.9(4) . . ?
N307 C306 C304 116.6(4) . . ?
C311 C306 C304 120.2(4) . . ?
N307 C308 N312 113.5(4) . . ?
N307 C308 C309 122.7(4) . . ?
N312 C308 C309 123.8(4) . . ?
C310 C309 C308 118.4(4) . . ?
C310 C309 H309 120.8 . . ?
C308 C309 H309 120.8 . . ?
C309 C310 C311 119.6(5) . . ?
C309 C310 H310 120.2 . . ?
C311 C310 H310 120.2 . . ?
C310 C311 C306 118.3(5) . . ?
C310 C311 H311 120.9 . . ?
C306 C311 H311 120.9 . . ?
O313 C313 N312 123.8(4) . . ?
O313 C313 C314 121.5(4) . . ?
N312 C313 C314 114.7(4) . . ?
N316 C314 C315 111.1(4) . . ?
N316 C314 C313 108.1(3) . . ?
C315 C314 C313 111.4(4) . . ?
N316 C314 H314 108.7 . . ?
C315 C314 H314 108.7 . . ?
C313 C314 H314 108.7 . . ?
C314 C315 H31A 109.5 . . ?
C314 C315 H31B 109.5 . . ?
H31A C315 H31B 109.5 . . ?
C314 C315 H31C 109.5 . . ?
H31A C315 H31C 109.5 . . ?
H31B C315 H31C 109.5 . . ?
N318 C319 C320 108.7(4) . . ?
N318 C319 C321 124.5(4) . . ?
C320 C319 C321 126.6(4) . . ?
N316 C320 C319 104.5(4) . . ?
N316 C320 H320 127.7 . . ?
C319 C320 H320 127.7 . . ?
N322 C321 C326 122.5(4) . . ?
N322 C321 C319 112.8(4) . . ?
C326 C321 C319 124.7(4) . . ?
N322 C323 C324 123.2(5) . . ?
N322 C323 N327 111.6(4) . . ?
C324 C323 N327 125.1(5) . . ?
C325 C324 C323 117.1(5) . . ?
C325 C324 H324 121.4 . . ?
C323 C324 H324 121.4 . . ?
C324 C325 C326 121.1(5) . . ?
C324 C325 H325 119.4 . . ?
C326 C325 H325 119.4 . . ?
C321 C326 C325 117.1(5) . . ?
C321 C326 H326 121.4 . . ?
C325 C326 H326 121.4 . . ?
O328 C328 N327 124.7(12) . . ?
O32C C328 N327 122.2(12) . . ?
O328 C328 C329 117.9(12) . . ?
O32C C328 C329 123.2(11) . . ?
N327 C328 C329 114.4(6) . . ?
N33A C329 C330 119.2(7) . . ?
N331 C329 C330 104.3(7) . . ?
N33A C329 C328 101.1(9) . . ?
N331 C329 C328 118.2(8) . . ?
C330 C329 C328 110.0(5) . . ?
N331 C329 H329 108.0 . . ?
C330 C329 H329 108.0 . . ?
C328 C329 H329 108.0 . . ?
C329 C330 H33A 109.5 . . ?
C329 C330 H33B 109.5 . . ?
H33A C330 H33B 109.5 . . ?
C329 C330 H33C 109.5 . . ?
H33A C330 H33C 109.5 . . ?
H33B C330 H33C 109.5 . . ?
N337 C336 C341 122.6(5) . . ?
N337 C336 C33D 116.5(7) . . ?
C341 C336 C33D 120.2(6) . . ?
N337 C336 C334 115.9(6) . . ?
C341 C336 C334 121.1(6) . . ?
N337 C338 N342 113.3(4) . . ?
N337 C338 C339 123.4(4) . . ?
N342 C338 C339 123.2(4) . . ?
C340 C339 C338 117.9(4) . . ?
C340 C339 H339 121.0 . . ?
C338 C339 H339 121.0 . . ?
C341 C340 C339 119.6(5) . . ?
C341 C340 H340 120.2 . . ?
C339 C340 H340 120.2 . . ?
C340 C341 C336 118.7(4) . . ?
C340 C341 H341 120.6 . . ?
C336 C341 H341 120.6 . . ?
O343 C343 N342 124.5(4) . . ?
O343 C343 C344 120.9(4) . . ?
N342 C343 C344 114.6(4) . . ?
N346 C344 C345 110.8(3) . . ?
N346 C344 C343 108.1(3) . . ?
C345 C344 C343 111.8(3) . . ?
N346 C344 H344 108.7 . . ?
C345 C344 H344 108.7 . . ?
C343 C344 H344 108.7 . . ?
C344 C345 H34A 109.5 . . ?
C344 C345 H34B 109.5 . . ?
H34A C345 H34B 109.5 . . ?
C344 C345 H34C 109.5 . . ?
H34A C345 H34C 109.5 . . ?
H34B C345 H34C 109.5 . . ?
N348 C349 C350 109.0(4) . . ?
N348 C349 C351 124.2(4) . . ?
C350 C349 C351 126.6(4) . . ?
N346 C350 C349 104.7(4) . . ?
N346 C350 H350 127.6 . . ?
C349 C350 H350 127.6 . . ?
N352 C351 C356 122.6(4) . . ?
N352 C351 C349 113.3(3) . . ?
C356 C351 C349 124.1(4) . . ?
N352 C353 C354 122.9(4) . . ?
N352 C353 N357 111.7(4) . . ?
C354 C353 N357 125.4(4) . . ?
C355 C354 C353 117.6(4) . . ?
C355 C354 H354 121.2 . . ?
C353 C354 H354 121.2 . . ?
C354 C355 C356 121.1(4) . . ?
C354 C355 H355 119.5 . . ?
C356 C355 H355 119.5 . . ?
C355 C356 C351 117.1(4) . . ?
C355 C356 H356 121.5 . . ?
C351 C356 H356 121.5 . . ?
O358 C358 N357 125.2(4) . . ?
O358 C358 C359 122.4(4) . . ?
N357 C358 C359 112.3(4) . . ?
N301 C359 C360 111.4(4) . . ?
N301 C359 C358 110.4(4) . . ?
C360 C359 C358 109.6(4) . . ?
N301 C359 H359 108.5 . . ?
C360 C359 H359 108.5 . . ?
C358 C359 H359 108.5 . . ?
C359 C360 H36A 109.5 . . ?
C359 C360 H36B 109.5 . . ?
H36A C360 H36B 109.5 . . ?
C359 C360 H36C 109.5 . . ?
H36A C360 H36C 109.5 . . ?
H36B C360 H36C 109.5 . . ?
C366 N361 C374 107.9(4) . . ?
C366 N361 C362 109.7(5) . . ?
C374 N361 C362 110.2(6) . . ?
C366 N361 C370 110.2(6) . . ?
C374 N361 C370 110.8(5) . . ?
C362 N361 C370 108.0(5) . . ?
C363 C362 N361 118.5(7) . . ?
C363 C362 H36D 107.7 . . ?
N361 C362 H36D 107.7 . . ?
C363 C362 H36E 107.7 . . ?
N361 C362 H36E 107.7 . . ?
H36D C362 H36E 107.1 . . ?
C362 C363 C364 102.7(11) . . ?
C362 C363 H36F 111.2 . . ?
C364 C363 H36F 111.2 . . ?
C362 C363 H36G 111.2 . . ?
C364 C363 H36G 111.2 . . ?
H36F C363 H36G 109.1 . . ?
C365 C364 C363 94.5(14) . . ?
C365 C364 H36H 112.8 . . ?
C363 C364 H36H 112.8 . . ?
C365 C364 H36I 112.8 . . ?
C363 C364 H36I 112.8 . . ?
H36H C364 H36I 110.3 . . ?
C364 C365 H36J 109.5 . . ?
C364 C365 H36K 109.5 . . ?
H36J C365 H36K 109.5 . . ?
C364 C365 H36L 109.5 . . ?
H36J C365 H36L 109.5 . . ?
H36K C365 H36L 109.5 . . ?
C367 C366 N361 114.6(5) . . ?
C367 C366 H36M 108.6 . . ?
N361 C366 H36M 108.6 . . ?
C367 C366 H36N 108.6 . . ?
N361 C366 H36N 108.6 . . ?
H36M C366 H36N 107.6 . . ?
C366 C367 C368 111.2(5) . . ?
C366 C367 H36O 109.4 . . ?
C368 C367 H36O 109.4 . . ?
C366 C367 H36P 109.4 . . ?
C368 C367 H36P 109.4 . . ?
H36O C367 H36P 108.0 . . ?
C369 C368 C367 113.4(5) . . ?
C369 C368 H36Q 108.9 . . ?
C367 C368 H36Q 108.9 . . ?
C369 C368 H36R 108.9 . . ?
C367 C368 H36R 108.9 . . ?
H36Q C368 H36R 107.7 . . ?
C368 C369 H36S 109.5 . . ?
C368 C369 H36T 109.5 . . ?
H36S C369 H36T 109.5 . . ?
C368 C369 H36U 109.5 . . ?
H36S C369 H36U 109.5 . . ?
H36T C369 H36U 109.5 . . ?
C37A C370 N361 117.6(8) . . ?
N361 C370 C371 112.4(8) . . ?
N361 C370 H37A 109.1 . . ?
C371 C370 H37A 109.1 . . ?
N361 C370 H37B 109.1 . . ?
C371 C370 H37B 109.1 . . ?
H37A C370 H37B 107.9 . . ?
C37A C370 H37V 107.9 . . ?
N361 C370 H37V 107.9 . . ?
C37A C370 H37W 107.9 . . ?
N361 C370 H37W 107.9 . . ?
H37V C370 H37W 107.2 . . ?
C372 C371 C370 115.3(15) . . ?
C372 C371 H37C 108.4 . . ?
C370 C371 H37C 108.4 . . ?
C372 C371 H37D 108.4 . . ?
C370 C371 H37D 108.4 . . ?
H37C C371 H37D 107.5 . . ?
C373 C372 C371 104.8(17) . . ?
C373 C372 H37E 110.8 . . ?
C371 C372 H37E 110.8 . . ?
C373 C372 H37F 110.8 . . ?
C371 C372 H37F 110.8 . . ?
H37E C372 H37F 108.9 . . ?
C372 C373 H37G 109.5 . . ?
C372 C373 H37H 109.5 . . ?
H37G C373 H37H 109.5 . . ?
C372 C373 H37I 109.5 . . ?
H37G C373 H37I 109.5 . . ?
H37H C373 H37I 109.5 . . ?
C370 C37A C37B 104.4(15) . . ?
C370 C37A H37X 110.9 . . ?
C37B C37A H37X 110.9 . . ?
C370 C37A H37Y 110.9 . . ?
C37B C37A H37Y 110.9 . . ?
H37X C37A H37Y 108.9 . . ?
C37C C37B C37A 112(2) . . ?
C37C C37B H37Z 109.2 . . ?
C37A C37B H37Z 109.2 . . ?
C37C C37B H37 109.2 . . ?
C37A C37B H37 109.2 . . ?
H37Z C37B H37 107.9 . . ?
C37B C37C H371 109.5 . . ?
C37B C37C H372 109.5 . . ?
H371 C37C H372 109.5 . . ?
C37B C37C H373 109.5 . . ?
H371 C37C H373 109.5 . . ?
H372 C37C H373 109.5 . . ?
C375 C374 N361 115.7(5) . . ?
C375 C374 H37J 108.4 . . ?
N361 C374 H37J 108.4 . . ?
C375 C374 H37K 108.4 . . ?
N361 C374 H37K 108.4 . . ?
H37J C374 H37K 107.4 . . ?
C374 C375 C376 111.8(6) . . ?
C374 C375 H37L 109.3 . . ?
C376 C375 H37L 109.2 . . ?
C374 C375 H37M 109.2 . . ?
C376 C375 H37M 109.2 . . ?
H37L C375 H37M 107.9 . . ?
C377 C376 C375 113.9(6) . . ?
C377 C376 H37N 108.8 . . ?
C375 C376 H37N 108.8 . . ?
C377 C376 H37P 108.8 . . ?
C375 C376 H37P 108.8 . . ?
H37N C376 H37P 107.7 . . ?
C376 C377 H37Q 109.5 . . ?
C376 C377 H37R 109.5 . . ?
H37Q C377 H37R 109.5 . . ?
C376 C377 H37S 109.5 . . ?
H37Q C377 H37S 109.5 . . ?
H37R C377 H37S 109.5 . . ?
C379 N378 C387 107.7(4) . . ?
C379 N378 C391 111.4(4) . . ?
C387 N378 C391 110.9(4) . . ?
C379 N378 C383 109.6(4) . . ?
C387 N378 C383 110.3(4) . . ?
C391 N378 C383 106.8(3) . . ?
N378 C379 C380 116.2(4) . . ?
N378 C379 H37T 108.2 . . ?
C380 C379 H37T 108.2 . . ?
N378 C379 H37U 108.2 . . ?
C380 C379 H37U 108.2 . . ?
H37T C379 H37U 107.4 . . ?
C381 C380 C379 110.5(5) . . ?
C381 C380 H38A 109.6 . . ?
C379 C380 H38A 109.6 . . ?
C381 C380 H38B 109.6 . . ?
C379 C380 H38B 109.6 . . ?
H38A C380 H38B 108.1 . . ?
C380 C381 C382 110.9(6) . . ?
C380 C381 H38C 109.5 . . ?
C382 C381 H38C 109.5 . . ?
C380 C381 H38D 109.5 . . ?
C382 C381 H38D 109.5 . . ?
H38C C381 H38D 108.1 . . ?
C381 C382 H38E 109.5 . . ?
C381 C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C381 C382 H38G 109.5 . . ?
H38E C382 H38G 109.5 . . ?
H38F C382 H38G 109.5 . . ?
C384 C383 N378 114.8(4) . . ?
C384 C383 H38H 108.6 . . ?
N378 C383 H38H 108.6 . . ?
C384 C383 H38I 108.6 . . ?
N378 C383 H38I 108.6 . . ?
H38H C383 H38I 107.5 . . ?
C385 C384 C383 111.3(4) . . ?
C385 C384 H38J 109.4 . . ?
C383 C384 H38J 109.4 . . ?
C385 C384 H38K 109.4 . . ?
C383 C384 H38K 109.4 . . ?
H38J C384 H38K 108.0 . . ?
C384 C385 C386 112.2(4) . . ?
C384 C385 H38L 109.2 . . ?
C386 C385 H38L 109.2 . . ?
C384 C385 H38M 109.2 . . ?
C386 C385 H38M 109.2 . . ?
H38L C385 H38M 107.9 . . ?
C385 C386 H38N 109.5 . . ?
C385 C386 H38O 109.5 . . ?
H38N C386 H38O 109.5 . . ?
C385 C386 H38P 109.5 . . ?
H38N C386 H38P 109.5 . . ?
H38O C386 H38P 109.5 . . ?
C388 C387 N378 117.0(4) . . ?
C388 C387 H38Q 108.1 . . ?
N378 C387 H38Q 108.1 . . ?
C388 C387 H38R 108.1 . . ?
N378 C387 H38R 108.1 . . ?
H38Q C387 H38R 107.3 . . ?
C387 C388 C389 110.1(5) . . ?
C387 C388 H38S 109.6 . . ?
C389 C388 H38S 109.6 . . ?
C387 C388 H38T 109.6 . . ?
C389 C388 H38T 109.6 . . ?
H38S C388 H38T 108.2 . . ?
C390 C389 C388 113.7(6) . . ?
C390 C389 H38U 108.8 . . ?
C388 C389 H38U 108.8 . . ?
C390 C389 H38V 108.8 . . ?
C388 C389 H38V 108.8 . . ?
H38U C389 H38V 107.7 . . ?
C389 C390 H39A 109.5 . . ?
C389 C390 H39B 109.5 . . ?
H39A C390 H39B 109.5 . . ?
C389 C390 H39C 109.5 . . ?
H39A C390 H39C 109.5 . . ?
H39B C390 H39C 109.5 . . ?
N378 C391 C392 113.1(4) . . ?
N378 C391 H39D 109.0 . . ?
C392 C391 H39D 109.0 . . ?
N378 C391 H39E 109.0 . . ?
C392 C391 H39E 109.0 . . ?
H39D C391 H39E 107.8 . . ?
C393 C392 C391 109.8(5) . . ?
C393 C392 H39F 109.7 . . ?
C391 C392 H39F 109.7 . . ?
C393 C392 H39G 109.7 . . ?
C391 C392 H39G 109.7 . . ?
H39F C392 H39G 108.2 . . ?
C394 C393 C392 111.2(5) . . ?
C394 C393 H39H 109.4 . . ?
C392 C393 H39H 109.4 . . ?
C394 C393 H39I 109.4 . . ?
C392 C393 H39I 109.4 . . ?
H39H C393 H39I 108.0 . . ?
C393 C394 H39J 109.5 . . ?
C393 C394 H39K 109.5 . . ?
H39J C394 H39K 109.5 . . ?
C393 C394 H39L 109.5 . . ?
H39J C394 H39L 109.5 . . ?
H39K C394 H39L 109.5 . . ?
C396 N395 C408 112.0(5) . . ?
C396 N395 C400 111.2(5) . . ?
C408 N395 C400 105.2(4) . . ?
C396 N395 C404 106.3(4) . . ?
C408 N395 C404 110.1(4) . . ?
C400 N395 C404 112.2(5) . . ?
N395 C396 C397 116.1(5) . . ?
N395 C396 H39M 108.3 . . ?
C397 C396 H39M 108.3 . . ?
N395 C396 H39N 108.3 . . ?
C397 C396 H39N 108.3 . . ?
H39M C396 H39N 107.4 . . ?
C396 C397 C398 111.9(6) . . ?
C396 C397 H39P 109.2 . . ?
C398 C397 H39P 109.2 . . ?
C396 C397 H39Q 109.2 . . ?
C398 C397 H39Q 109.2 . . ?
H39P C397 H39Q 107.9 . . ?
C399 C398 C397 116.9(8) . . ?
C399 C398 H39R 108.1 . . ?
C397 C398 H39R 108.1 . . ?
C399 C398 H39S 108.1 . . ?
C397 C398 H39S 108.1 . . ?
H39R C398 H39S 107.3 . . ?
C398 C399 H39T 109.5 . . ?
C398 C399 H39U 109.5 . . ?
H39T C399 H39U 109.5 . . ?
C398 C399 H39V 109.5 . . ?
H39T C399 H39V 109.5 . . ?
H39U C399 H39V 109.5 . . ?
C401 C400 N395 116.1(5) . . ?
C401 C400 H40A 108.3 . . ?
N395 C400 H40A 108.3 . . ?
C401 C400 H40B 108.3 . . ?
N395 C400 H40B 108.3 . . ?
H40A C400 H40B 107.4 . . ?
C402 C401 C400 113.3(6) . . ?
C402 C401 H40C 108.9 . . ?
C400 C401 H40C 108.9 . . ?
C402 C401 H40D 108.9 . . ?
C400 C401 H40D 108.9 . . ?
H40C C401 H40D 107.7 . . ?
C401 C402 C403 112.7(7) . . ?
C401 C402 H40E 109.0 . . ?
C403 C402 H40E 109.0 . . ?
C401 C402 H40F 109.0 . . ?
C403 C402 H40F 109.0 . . ?
H40E C402 H40F 107.8 . . ?
C402 C403 H40G 109.5 . . ?
C402 C403 H40H 109.5 . . ?
H40G C403 H40H 109.5 . . ?
C402 C403 H40I 109.5 . . ?
H40G C403 H40I 109.5 . . ?
H40H C403 H40I 109.5 . . ?
C405 C404 N395 116.5(5) . . ?
C405 C404 H40J 108.2 . . ?
N395 C404 H40J 108.2 . . ?
C405 C404 H40K 108.2 . . ?
N395 C404 H40K 108.2 . . ?
H40J C404 H40K 107.3 . . ?
C404 C405 C406 109.7(6) . . ?
C404 C405 H40L 109.7 . . ?
C406 C405 H40L 109.7 . . ?
C404 C405 H40M 109.7 . . ?
C406 C405 H40M 109.7 . . ?
H40L C405 H40M 108.2 . . ?
C40B C406 C405 140.0(11) . . ?
C407 C406 C405 112.2(8) . . ?
C407 C406 H40N 109.2 . . ?
C405 C406 H40N 109.2 . . ?
C407 C406 H40O 109.2 . . ?
C405 C406 H40O 109.2 . . ?
H40N C406 H40O 107.9 . . ?
C40B C406 H40W 102.0 . . ?
C405 C406 H40W 102.0 . . ?
C40B C406 H40X 102.0 . . ?
C405 C406 H40X 102.0 . . ?
H40W C406 H40X 104.8 . . ?
C406 C407 H40P 109.5 . . ?
C406 C407 H40Q 109.5 . . ?
H40P C407 H40Q 109.5 . . ?
C406 C407 H40R 109.5 . . ?
H40P C407 H40R 109.5 . . ?
H40Q C407 H40R 109.5 . . ?
C406 C40B H40Y 109.5 . . ?
C406 C40B H40Z 109.5 . . ?
H40Y C40B H40Z 109.5 . . ?
C406 C40B H401 109.5 . . ?
H40Y C40B H401 109.5 . . ?
H40Z C40B H401 109.5 . . ?
N395 C408 C409 112.8(4) . . ?
N395 C408 H40S 109.0 . . ?
C409 C408 H40S 109.0 . . ?
N395 C408 H40T 109.0 . . ?
C409 C408 H40T 109.0 . . ?
H40S C408 H40T 107.8 . . ?
C408 C409 C410 108.9(5) . . ?
C408 C409 H40U 109.9 . . ?
C410 C409 H40U 109.9 . . ?
C408 C409 H40V 109.9 . . ?
C410 C409 H40V 109.9 . . ?
H40U C409 H40V 108.3 . . ?
C411 C410 C409 112.7(5) . . ?
C411 C410 H41A 109.0 . . ?
C409 C410 H41A 109.0 . . ?
C411 C410 H41B 109.0 . . ?
C409 C410 H41B 109.0 . . ?
H41A C410 H41B 107.8 . . ?
C410 C411 H41C 109.5 . . ?
C410 C411 H41D 109.5 . . ?
H41C C411 H41D 109.5 . . ?
C410 C411 H41E 109.5 . . ?
H41C C411 H41E 109.5 . . ?
H41D C411 H41E 109.5 . . ?
C421 N412 C425 111.7(4) . . ?
C421 N412 C417 110.8(3) . . ?
C425 N412 C417 106.3(3) . . ?
C421 N412 C413 107.0(3) . . ?
C425 N412 C413 110.8(4) . . ?
C417 N412 C413 110.1(3) . . ?
C414 C413 N412 115.7(4) . . ?
C414 C413 H41F 108.4 . . ?
N412 C413 H41F 108.4 . . ?
C414 C413 H41G 108.4 . . ?
N412 C413 H41G 108.4 . . ?
H41F C413 H41G 107.4 . . ?
C413 C414 C415 110.6(5) . . ?
C413 C414 H41H 109.5 . . ?
C415 C414 H41H 109.5 . . ?
C413 C414 H41I 109.5 . . ?
C415 C414 H41I 109.5 . . ?
H41H C414 H41I 108.1 . . ?
C416 C415 C414 113.6(6) . . ?
C416 C415 H41J 108.8 . . ?
C414 C415 H41J 108.8 . . ?
C416 C415 H41K 108.8 . . ?
C414 C415 H41K 108.8 . . ?
H41J C415 H41K 107.7 . . ?
C415 C416 H41L 109.5 . . ?
C415 C416 H41M 109.5 . . ?
H41L C416 H41M 109.5 . . ?
C415 C416 H41N 109.5 . . ?
H41L C416 H41N 109.5 . . ?
H41M C416 H41N 109.5 . . ?
N412 C417 C418 114.6(3) . . ?
N412 C417 H41O 108.6 . . ?
C418 C417 H41O 108.6 . . ?
N412 C417 H41P 108.6 . . ?
C418 C417 H41P 108.6 . . ?
H41O C417 H41P 107.6 . . ?
C419 C418 C417 110.7(4) . . ?
C419 C418 H41Q 109.5 . . ?
C417 C418 H41Q 109.5 . . ?
C419 C418 H41R 109.5 . . ?
C417 C418 H41R 109.5 . . ?
H41Q C418 H41R 108.1 . . ?
C418 C419 C420 112.0(4) . . ?
C418 C419 H41S 109.2 . . ?
C420 C419 H41S 109.2 . . ?
C418 C419 H41T 109.2 . . ?
C420 C419 H41T 109.2 . . ?
H41S C419 H41T 107.9 . . ?
C419 C420 H42A 109.5 . . ?
C419 C420 H42B 109.5 . . ?
H42A C420 H42B 109.5 . . ?
C419 C420 H42C 109.5 . . ?
H42A C420 H42C 109.5 . . ?
H42B C420 H42C 109.5 . . ?
C422 C421 N412 116.1(4) . . ?
C422 C421 H42D 108.3 . . ?
N412 C421 H42D 108.3 . . ?
C422 C421 H42E 108.3 . . ?
N412 C421 H42E 108.3 . . ?
H42D C421 H42E 107.4 . . ?
C423 C422 C421 110.6(6) . . ?
C423 C422 H42F 109.5 . . ?
C421 C422 H42F 109.5 . . ?
C423 C422 H42G 109.5 . . ?
C421 C422 H42G 109.5 . . ?
H42F C422 H42G 108.1 . . ?
C42B C423 C422 100.4(8) . . ?
C424 C423 C422 123.0(8) . . ?
C424 C423 H42H 106.6 . . ?
C422 C423 H42H 106.6 . . ?
C424 C423 H42I 106.6 . . ?
C422 C423 H42I 106.6 . . ?
H42H C423 H42I 106.6 . . ?
C42B C423 H42V 111.7 . . ?
C422 C423 H42V 111.7 . . ?
C42B C423 H42W 111.7 . . ?
C422 C423 H42W 111.7 . . ?
H42V C423 H42W 109.5 . . ?
C423 C424 H42J 109.5 . . ?
C423 C424 H42K 109.5 . . ?
H42J C424 H42K 109.5 . . ?
C423 C424 H42L 109.5 . . ?
H42J C424 H42L 109.5 . . ?
H42K C424 H42L 109.5 . . ?
C423 C42B H42X 109.5 . . ?
C423 C42B H42Y 109.5 . . ?
H42X C42B H42Y 109.5 . . ?
C423 C42B H42Z 109.5 . . ?
H42X C42B H42Z 109.5 . . ?
H42Y C42B H42Z 109.5 . . ?
N412 C425 C426 114.2(4) . . ?
N412 C425 H42M 108.7 . . ?
C426 C425 H42M 108.7 . . ?
N412 C425 H42N 108.7 . . ?
C426 C425 H42N 108.7 . . ?
H42M C425 H42N 107.6 . . ?
C427 C426 C425 111.3(4) . . ?
C427 C426 H42O 109.4 . . ?
C425 C426 H42O 109.4 . . ?
C427 C426 H42P 109.4 . . ?
C425 C426 H42P 109.4 . . ?
H42O C426 H42P 108.0 . . ?
C426 C427 C428 111.1(4) . . ?
C426 C427 H42Q 109.4 . . ?
C428 C427 H42Q 109.4 . . ?
C426 C427 H42R 109.4 . . ?
C428 C427 H42R 109.4 . . ?
H42Q C427 H42R 108.0 . . ?
C427 C428 H42S 109.5 . . ?
C427 C428 H42T 109.5 . . ?
H42S C428 H42T 109.5 . . ?
C427 C428 H42U 109.5 . . ?
H42S C428 H42U 109.5 . . ?
H42T C428 H42U 109.5 . . ?
C438 N429 C430 107.9(5) . . ?
C438 N429 C442 110.6(5) . . ?
C430 N429 C442 110.5(5) . . ?
C438 N429 C434 112.3(5) . . ?
C430 N429 C434 108.8(4) . . ?
C442 N429 C434 106.7(5) . . ?
C431 C430 N429 115.4(4) . . ?
C431 C430 H43A 108.4 . . ?
N429 C430 H43A 108.4 . . ?
C431 C430 H43B 108.4 . . ?
N429 C430 H43B 108.4 . . ?
H43A C430 H43B 107.5 . . ?
C430 C431 C432 109.7(4) . . ?
C430 C431 H43C 109.7 . . ?
C432 C431 H43C 109.7 . . ?
C430 C431 H43D 109.7 . . ?
C432 C431 H43D 109.7 . . ?
H43C C431 H43D 108.2 . . ?
C431 C432 C433 112.2(5) . . ?
C431 C432 H43E 109.2 . . ?
C433 C432 H43E 109.2 . . ?
C431 C432 H43F 109.2 . . ?
C433 C432 H43F 109.2 . . ?
H43E C432 H43F 107.9 . . ?
C432 C433 H43G 109.5 . . ?
C432 C433 H43H 109.5 . . ?
H43G C433 H43H 109.5 . . ?
C432 C433 H43I 109.5 . . ?
H43G C433 H43I 109.5 . . ?
H43H C433 H43I 109.5 . . ?
C435 C434 N429 114.1(6) . . ?
C435 C434 H43J 108.7 . . ?
N429 C434 H43J 108.7 . . ?
C435 C434 H43K 108.7 . . ?
N429 C434 H43K 108.7 . . ?
H43J C434 H43K 107.6 . . ?
C436 C435 C434 117.8(6) . . ?
C436 C435 H43L 107.9 . . ?
C434 C435 H43L 107.9 . . ?
C436 C435 H43M 107.9 . . ?
C434 C435 H43M 107.9 . . ?
H43L C435 H43M 107.2 . . ?
C435 C436 C437 114.1(7) . . ?
C435 C436 H43N 108.7 . . ?
C437 C436 H43N 108.7 . . ?
C435 C436 H43O 108.7 . . ?
C437 C436 H43O 108.7 . . ?
H43N C436 H43O 107.6 . . ?
C436 C437 H43P 109.5 . . ?
C436 C437 H43Q 109.5 . . ?
H43P C437 H43Q 109.5 . . ?
C436 C437 H43R 109.5 . . ?
H43P C437 H43R 109.5 . . ?
H43Q C437 H43R 109.5 . . ?
N429 C438 C439 111.9(7) . . ?
N429 C438 H43S 109.2 . . ?
C439 C438 H43S 109.2 . . ?
N429 C438 H43T 109.2 . . ?
C439 C438 H43T 109.2 . . ?
H43S C438 H43T 107.9 . . ?
C440 C439 C438 115.0(9) . . ?
C440 C439 H43U 108.5 . . ?
C438 C439 H43U 108.5 . . ?
C440 C439 H43V 108.5 . . ?
C438 C439 H43V 108.5 . . ?
H43U C439 H43V 107.5 . . ?
C439 C440 C441 114.4(10) . . ?
C439 C440 H44A 108.7 . . ?
C441 C440 H44A 108.7 . . ?
C439 C440 H44B 108.7 . . ?
C441 C440 H44B 108.7 . . ?
H44A C440 H44B 107.6 . . ?
C440 C441 H44C 109.5 . . ?
C440 C441 H44D 109.5 . . ?
H44C C441 H44D 109.5 . . ?
C440 C441 H44E 109.5 . . ?
H44C C441 H44E 109.5 . . ?
H44D C441 H44E 109.5 . . ?
C443 C442 N429 115.3(5) . . ?
C443 C442 H44F 108.4 . . ?
N429 C442 H44F 108.4 . . ?
C443 C442 H44G 108.4 . . ?
N429 C442 H44G 108.4 . . ?
H44F C442 H44G 107.5 . . ?
C444 C443 C442 111.9(5) . . ?
C444 C443 H44H 109.2 . . ?
C442 C443 H44H 109.2 . . ?
C444 C443 H44I 109.2 . . ?
C442 C443 H44I 109.2 . . ?
H44H C443 H44I 107.9 . . ?
C445 C444 C443 112.9(5) . . ?
C445 C444 H44J 109.0 . . ?
C443 C444 H44J 109.0 . . ?
C445 C444 H44K 109.0 . . ?
C443 C444 H44K 109.0 . . ?
H44J C444 H44K 107.8 . . ?
C444 C445 H44L 109.5 . . ?
C444 C445 H44M 109.5 . . ?
H44L C445 H44M 109.5 . . ?
C444 C445 H44N 109.5 . . ?
H44L C445 H44N 109.5 . . ?
H44M C445 H44N 109.5 . . ?
C459 N446 C451 106.0(3) . . ?
C459 N446 C455 111.1(4) . . ?
C451 N446 C455 111.4(4) . . ?
C459 N446 C447 110.5(4) . . ?
C451 N446 C447 111.1(4) . . ?
C455 N446 C447 106.8(3) . . ?
C448 C447 N446 116.6(4) . . ?
C448 C447 H44O 108.1 . . ?
N446 C447 H44O 108.1 . . ?
C448 C447 H44P 108.1 . . ?
N446 C447 H44P 108.1 . . ?
H44O C447 H44P 107.3 . . ?
C447 C448 C449 109.7(5) . . ?
C447 C448 H44Q 109.7 . . ?
C449 C448 H44Q 109.7 . . ?
C447 C448 H44R 109.7 . . ?
C449 C448 H44R 109.7 . . ?
H44Q C448 H44R 108.2 . . ?
C448 C449 C450 111.9(6) . . ?
C448 C449 H44S 109.2 . . ?
C450 C449 H44S 109.2 . . ?
C448 C449 H44T 109.2 . . ?
C450 C449 H44T 109.2 . . ?
H44S C449 H44T 107.9 . . ?
C449 C450 H45D 109.5 . . ?
C449 C450 H45E 109.5 . . ?
H45D C450 H45E 109.5 . . ?
C449 C450 H45F 109.5 . . ?
H45D C450 H45F 109.5 . . ?
H45E C450 H45F 109.5 . . ?
N446 C451 C452 115.9(4) . . ?
N446 C451 H45G 108.3 . . ?
C452 C451 H45G 108.3 . . ?
N446 C451 H45H 108.3 . . ?
C452 C451 H45H 108.3 . . ?
H45G C451 H45H 107.4 . . ?
C451 C452 C453 109.4(4) . . ?
C451 C452 H45I 109.8 . . ?
C453 C452 H45I 109.8 . . ?
C451 C452 H45J 109.8 . . ?
C453 C452 H45J 109.8 . . ?
H45I C452 H45J 108.2 . . ?
C454 C453 C452 113.9(5) . . ?
C454 C453 H45K 108.8 . . ?
C452 C453 H45K 108.8 . . ?
C454 C453 H45L 108.8 . . ?
C452 C453 H45L 108.8 . . ?
H45K C453 H45L 107.7 . . ?
C453 C454 H45M 109.5 . . ?
C453 C454 H45N 109.5 . . ?
H45M C454 H45N 109.5 . . ?
C453 C454 H45O 109.5 . . ?
H45M C454 H45O 109.5 . . ?
H45N C454 H45O 109.5 . . ?
C456 C455 N446 117.0(4) . . ?
C456 C455 H45P 108.0 . . ?
N446 C455 H45P 108.0 . . ?
C456 C455 H45Q 108.0 . . ?
N446 C455 H45Q 108.0 . . ?
H45P C455 H45Q 107.3 . . ?
C455 C456 C457 109.1(4) . . ?
C455 C456 H45R 109.9 . . ?
C457 C456 H45R 109.9 . . ?
C455 C456 H45S 109.9 . . ?
C457 C456 H45S 109.9 . . ?
H45R C456 H45S 108.3 . . ?
C456 C457 C458 112.8(4) . . ?
C456 C457 H45T 109.0 . . ?
C458 C457 H45T 109.0 . . ?
C456 C457 H45U 109.0 . . ?
C458 C457 H45U 109.0 . . ?
H45T C457 H45U 107.8 . . ?
C457 C458 H45V 109.5 . . ?
C457 C458 H45W 109.5 . . ?
H45V C458 H45W 109.5 . . ?
C457 C458 H45X 109.5 . . ?
H45V C458 H45X 109.5 . . ?
H45W C458 H45X 109.5 . . ?
N446 C459 C460 116.3(4) . . ?
N446 C459 H45Y 108.2 . . ?
C460 C459 H45Y 108.2 . . ?
N446 C459 H45Z 108.2 . . ?
C460 C459 H45Z 108.2 . . ?
H45Y C459 H45Z 107.4 . . ?
C459 C460 C461 110.3(5) . . ?
C459 C460 H46A 109.6 . . ?
C461 C460 H46A 109.6 . . ?
C459 C460 H46B 109.6 . . ?
C461 C460 H46B 109.6 . . ?
H46A C460 H46B 108.1 . . ?
C462 C461 C460 113.2(6) . . ?
C462 C461 H46C 108.9 . . ?
C460 C461 H46C 108.9 . . ?
C462 C461 H46D 108.9 . . ?
C460 C461 H46D 108.9 . . ?
H46C C461 H46D 107.7 . . ?
C461 C462 H46E 109.5 . . ?
C461 C462 H46F 109.5 . . ?
H46E C462 H46F 109.5 . . ?
C461 C462 H46G 109.5 . . ?
H46E C462 H46G 109.5 . . ?
H46F C462 H46G 109.5 . . ?
C476 N463 C472 111.7(5) . . ?
C476 N463 C468 105.8(4) . . ?
C472 N463 C468 111.8(5) . . ?
C476 N463 C464 110.3(6) . . ?
C472 N463 C464 106.1(5) . . ?
C468 N463 C464 111.2(6) . . ?
C465 C464 N463 116.6(6) . . ?
C465 C464 H46H 108.1 . . ?
N463 C464 H46H 108.1 . . ?
C465 C464 H46I 108.1 . . ?
N463 C464 H46I 108.1 . . ?
H46H C464 H46I 107.3 . . ?
C464 C465 C466 110.0(7) . . ?
C464 C465 H46J 109.7 . . ?
C466 C465 H46J 109.7 . . ?
C464 C465 H46K 109.7 . . ?
C466 C465 H46K 109.7 . . ?
H46J C465 H46K 108.2 . . ?
C467 C466 C465 111.1(9) . . ?
C467 C466 H46L 109.4 . . ?
C465 C466 H46L 109.4 . . ?
C467 C466 H46M 109.4 . . ?
C465 C466 H46M 109.4 . . ?
H46L C466 H46M 108.0 . . ?
C466 C467 H46N 109.5 . . ?
C466 C467 H46O 109.5 . . ?
H46N C467 H46O 109.5 . . ?
C466 C467 H46P 109.5 . . ?
H46N C467 H46P 109.5 . . ?
H46O C467 H46P 109.5 . . ?
C469 C468 N463 112.6(7) . . ?
C47A C468 N463 120.6(7) . . ?
C469 C468 H46Q 109.1 . . ?
N463 C468 H46Q 109.1 . . ?
C469 C468 H46R 109.1 . . ?
N463 C468 H46R 109.1 . . ?
H46Q C468 H46R 107.8 . . ?
C47A C468 H46U 107.2 . . ?
N463 C468 H46U 107.2 . . ?
C47A C468 H46V 107.2 . . ?
N463 C468 H46V 107.2 . . ?
H46U C468 H46V 106.8 . . ?
C468 C469 C470 105.7(10) . . ?
C468 C469 H46S 110.6 . . ?
C470 C469 H46S 110.6 . . ?
C468 C469 H46T 110.6 . . ?
C470 C469 H46T 110.6 . . ?
H46S C469 H46T 108.7 . . ?
C471 C470 C469 117.1(12) . . ?
C471 C470 H47A 108.0 . . ?
C469 C470 H47A 108.0 . . ?
C471 C470 H47B 108.0 . . ?
C469 C470 H47B 108.0 . . ?
H47A C470 H47B 107.3 . . ?
C470 C471 H47C 109.5 . . ?
C470 C471 H47D 109.5 . . ?
H47C C471 H47D 109.5 . . ?
C470 C471 H47E 109.5 . . ?
H47C C471 H47E 109.5 . . ?
H47D C471 H47E 109.5 . . ?
C47B C47A C468 115.1(11) . . ?
C47B C47A H47X 108.5 . . ?
C468 C47A H47X 108.5 . . ?
C47B C47A H47Y 108.5 . . ?
C468 C47A H47Y 108.5 . . ?
H47X C47A H47Y 107.5 . . ?
C47C C47B C47A 115.8(12) . . ?
C47C C47B H47Z 108.3 . . ?
C47A C47B H47Z 108.3 . . ?
C47C C47B H471 108.3 . . ?
C47A C47B H471 108.3 . . ?
H47Z C47B H471 107.4 . . ?
C47B C47C H472 109.5 . . ?
C47B C47C H473 109.5 . . ?
H472 C47C H473 109.5 . . ?
C47B C47C H474 109.5 . . ?
H472 C47C H474 109.5 . . ?
H473 C47C H474 109.5 . . ?
N463 C472 C473 115.4(5) . . ?
N463 C472 H47F 108.4 . . ?
C473 C472 H47F 108.4 . . ?
N463 C472 H47G 108.4 . . ?
C473 C472 H47G 108.4 . . ?
H47F C472 H47G 107.5 . . ?
C472 C473 C474 109.6(5) . . ?
C472 C473 H47H 109.8 . . ?
C474 C473 H47H 109.8 . . ?
C472 C473 H47I 109.8 . . ?
C474 C473 H47I 109.8 . . ?
H47H C473 H47I 108.2 . . ?
C475 C474 C473 110.6(6) . . ?
C475 C474 H47J 109.5 . . ?
C473 C474 H47J 109.5 . . ?
C475 C474 H47K 109.5 . . ?
C473 C474 H47K 109.5 . . ?
H47J C474 H47K 108.1 . . ?
C474 C475 H47L 109.5 . . ?
C474 C475 H47M 109.5 . . ?
H47L C475 H47M 109.5 . . ?
C474 C475 H47N 109.5 . . ?
H47L C475 H47N 109.5 . . ?
H47M C475 H47N 109.5 . . ?
N463 C476 C477 115.1(5) . . ?
N463 C476 H47O 108.5 . . ?
C477 C476 H47O 108.5 . . ?
N463 C476 H47P 108.5 . . ?
C477 C476 H47P 108.5 . . ?
H47O C476 H47P 107.5 . . ?
C478 C477 C476 110.0(7) . . ?
C478 C477 H47Q 109.7 . . ?
C476 C477 H47Q 109.7 . . ?
C478 C477 H47R 109.7 . . ?
C476 C477 H47R 109.7 . . ?
H47Q C477 H47R 108.2 . . ?
C477 C478 C479 115.0(9) . . ?
C477 C478 H47S 108.5 . . ?
C479 C478 H47S 108.5 . . ?
C477 C478 H47T 108.5 . . ?
C479 C478 H47T 108.5 . . ?
H47S C478 H47T 107.5 . . ?
C478 C479 H47U 109.5 . . ?
C478 C479 H47V 109.5 . . ?
H47U C479 H47V 109.5 . . ?
C478 C479 H47W 109.5 . . ?
H47U C479 H47W 109.5 . . ?
H47V C479 H47W 109.5 . . ?
C489 N480 C485 109.2(7) . . ?
C489 N480 C493 116.2(7) . . ?
C485 N480 C493 110.6(8) . . ?
C489 N480 C481 105.6(6) . . ?
C485 N480 C481 110.6(7) . . ?
C493 N480 C481 104.3(7) . . ?
C482 C481 N480 115.9(7) . . ?
C482 C481 H48A 108.3 . . ?
N480 C481 H48A 108.3 . . ?
C482 C481 H48B 108.3 . . ?
N480 C481 H48B 108.3 . . ?
H48A C481 H48B 107.4 . . ?
C483 C482 C481 123.6(11) . . ?
C483 C482 H48C 106.4 . . ?
C481 C482 H48C 106.4 . . ?
C483 C482 H48D 106.4 . . ?
C481 C482 H48D 106.4 . . ?
H48C C482 H48D 106.5 . . ?
C484 C483 C482 127.3(13) . . ?
C484 C483 H48E 105.5 . . ?
C482 C483 H48E 105.5 . . ?
C484 C483 H48F 105.5 . . ?
C482 C483 H48F 105.5 . . ?
H48E C483 H48F 106.1 . . ?
C483 C484 H48G 109.5 . . ?
C483 C484 H48H 109.5 . . ?
H48G C484 H48H 109.5 . . ?
C483 C484 H48I 109.5 . . ?
H48G C484 H48I 109.5 . . ?
H48H C484 H48I 109.5 . . ?
C486 C485 N480 122.0(9) . . ?
C486 C485 H48J 106.8 . . ?
N480 C485 H48J 106.8 . . ?
C486 C485 H48K 106.8 . . ?
N480 C485 H48K 106.8 . . ?
H48J C485 H48K 106.7 . . ?
C485 C486 C487 115.1(12) . . ?
C485 C486 H48L 108.5 . . ?
C487 C486 H48L 108.5 . . ?
C485 C486 H48M 108.5 . . ?
C487 C486 H48M 108.5 . . ?
H48L C486 H48M 107.5 . . ?
C488 C487 C486 113.6(14) . . ?
C488 C487 H48N 108.9 . . ?
C486 C487 H48N 108.9 . . ?
C488 C487 H48O 108.9 . . ?
C486 C487 H48O 108.9 . . ?
H48N C487 H48O 107.7 . . ?
C487 C488 H48P 109.5 . . ?
C487 C488 H48Q 109.5 . . ?
H48P C488 H48Q 109.5 . . ?
C487 C488 H48R 109.5 . . ?
H48P C488 H48R 109.5 . . ?
H48Q C488 H48R 109.5 . . ?
N480 C489 C490 110.5(8) . . ?
N480 C489 H48S 109.6 . . ?
C490 C489 H48S 109.6 . . ?
N480 C489 H48T 109.6 . . ?
C490 C489 H48T 109.5 . . ?
H48S C489 H48T 108.1 . . ?
C491 C490 C489 109.9(9) . . ?
C491 C490 H49A 109.7 . . ?
C489 C490 H49A 109.7 . . ?
C491 C490 H49B 109.7 . . ?
C489 C490 H49B 109.7 . . ?
H49A C490 H49B 108.2 . . ?
C492 C491 C490 121.1(12) . . ?
C492 C491 H49C 107.0 . . ?
C490 C491 H49C 107.0 . . ?
C492 C491 H49D 107.0 . . ?
C490 C491 H49D 107.0 . . ?
H49C C491 H49D 106.8 . . ?
C491 C492 H49E 109.5 . . ?
C491 C492 H49F 109.5 . . ?
H49E C492 H49F 109.5 . . ?
C491 C492 H49G 109.5 . . ?
H49E C492 H49G 109.5 . . ?
H49F C492 H49G 109.5 . . ?
N480 C493 C494 117.1(8) . . ?
N480 C493 H49H 108.0 . . ?
C494 C493 H49H 108.0 . . ?
N480 C493 H49I 108.0 . . ?
C494 C493 H49I 108.0 . . ?
H49H C493 H49I 107.3 . . ?
C493 C494 C495 110.4(8) . . ?
C493 C494 H49J 109.6 . . ?
C495 C494 H49J 109.6 . . ?
C493 C494 H49K 109.6 . . ?
C495 C494 H49K 109.6 . . ?
H49J C494 H49K 108.1 . . ?
C494 C495 C496 102.2(11) . . ?
C494 C495 H49L 111.3 . . ?
C496 C495 H49L 111.3 . . ?
C494 C495 H49M 111.3 . . ?
C496 C495 H49M 111.3 . . ?
H49L C495 H49M 109.2 . . ?
C495 C496 H49N 109.5 . . ?
C495 C496 H49O 109.5 . . ?
H49N C496 H49O 109.5 . . ?
C495 C496 H49P 109.5 . . ?
H49N C496 H49P 109.5 . . ?
H49O C496 H49P 109.5 . . ?
C510 N497 C506 111.7(5) . . ?
C510 N497 C502 111.4(5) . . ?
C506 N497 C502 105.7(4) . . ?
C510 N497 C498 106.3(4) . . ?
C506 N497 C498 111.1(5) . . ?
C502 N497 C498 110.7(5) . . ?
C499 C498 N497 117.9(5) . . ?
C499 C498 H49Q 107.8 . . ?
N497 C498 H49Q 107.8 . . ?
C499 C498 H49R 107.8 . . ?
N497 C498 H49R 107.8 . . ?
H49Q C498 H49R 107.2 . . ?
C498 C499 C500 109.9(6) . . ?
C498 C499 H49S 109.7 . . ?
C500 C499 H49S 109.7 . . ?
C498 C499 H49T 109.7 . . ?
C500 C499 H49T 109.7 . . ?
H49S C499 H49T 108.2 . . ?
C501 C500 C499 113.1(8) . . ?
C501 C500 H50A 109.0 . . ?
C499 C500 H50A 109.0 . . ?
C501 C500 H50B 109.0 . . ?
C499 C500 H50B 109.0 . . ?
H50A C500 H50B 107.8 . . ?
C500 C501 H50C 109.5 . . ?
C500 C501 H50D 109.5 . . ?
H50C C501 H50D 109.5 . . ?
C500 C501 H50E 109.5 . . ?
H50C C501 H50E 109.5 . . ?
H50D C501 H50E 109.5 . . ?
C503 C502 N497 117.2(6) . . ?
C503 C502 H50F 108.0 . . ?
N497 C502 H50F 108.0 . . ?
C503 C502 H50G 108.0 . . ?
N497 C502 H50G 108.0 . . ?
H50F C502 H50G 107.2 . . ?
C502 C503 C504 109.5(7) . . ?
C502 C503 H50H 109.8 . . ?
C504 C503 H50H 109.8 . . ?
C502 C503 H50I 109.8 . . ?
C504 C503 H50I 109.8 . . ?
H50H C503 H50I 108.2 . . ?
C505 C504 C503 115.6(11) . . ?
C505 C504 H50J 108.4 . . ?
C503 C504 H50J 108.4 . . ?
C505 C504 H50K 108.4 . . ?
C503 C504 H50K 108.4 . . ?
H50J C504 H50K 107.4 . . ?
C504 C505 H50L 109.5 . . ?
C504 C505 H50M 109.5 . . ?
H50L C505 H50M 109.5 . . ?
C504 C505 H50N 109.5 . . ?
H50L C505 H50N 109.5 . . ?
H50M C505 H50N 109.5 . . ?
N497 C506 C507 115.7(4) . . ?
N497 C506 H50O 108.4 . . ?
C507 C506 H50O 108.4 . . ?
N497 C506 H50P 108.4 . . ?
C507 C506 H50P 108.4 . . ?
H50O C506 H50P 107.4 . . ?
C508 C507 C506 107.4(5) . . ?
C508 C507 H50Q 110.2 . . ?
C506 C507 H50Q 110.2 . . ?
C508 C507 H50R 110.2 . . ?
C506 C507 H50R 110.2 . . ?
H50Q C507 H50R 108.5 . . ?
C507 C508 C509 112.0(5) . . ?
C507 C508 H50S 109.2 . . ?
C509 C508 H50S 109.2 . . ?
C507 C508 H50T 109.2 . . ?
C509 C508 H50T 109.2 . . ?
H50S C508 H50T 107.9 . . ?
C508 C509 H50U 109.5 . . ?
C508 C509 H50V 109.5 . . ?
H50U C509 H50V 109.5 . . ?
C508 C509 H50W 109.5 . . ?
H50U C509 H50W 109.5 . . ?
H50V C509 H50W 109.5 . . ?
C511 C510 N497 115.8(5) . . ?
C511 C510 H51A 108.3 . . ?
N497 C510 H51A 108.3 . . ?
C511 C510 H51B 108.3 . . ?
N497 C510 H51B 108.3 . . ?
H51A C510 H51B 107.4 . . ?
C510 C511 C512 109.3(6) . . ?
C510 C511 H51C 109.8 . . ?
C512 C511 H51C 109.8 . . ?
C510 C511 H51D 109.8 . . ?
C512 C511 H51D 109.8 . . ?
H51C C511 H51D 108.3 . . ?
C513 C512 C511 118.7(7) . . ?
C513 C512 H51E 107.6 . . ?
C511 C512 H51E 107.6 . . ?
C513 C512 H51F 107.6 . . ?
C511 C512 H51F 107.6 . . ?
H51E C512 H51F 107.1 . . ?
C512 C513 H51G 109.5 . . ?
C512 C513 H51H 109.5 . . ?
H51G C513 H51H 109.5 . . ?
C512 C513 H51I 109.5 . . ?
H51G C513 H51I 109.5 . . ?
H51H C513 H51I 109.5 . . ?
C527 N514 C523 110.5(5) . . ?
C527 N514 C515 111.0(6) . . ?
C523 N514 C515 105.8(5) . . ?
C527 N514 C519 107.0(4) . . ?
C523 N514 C519 111.8(6) . . ?
C515 N514 C519 110.9(5) . . ?
N514 C515 C516 116.3(5) . . ?
N514 C515 H51J 108.2 . . ?
C516 C515 H51J 108.2 . . ?
N514 C515 H51K 108.2 . . ?
C516 C515 H51K 108.2 . . ?
H51J C515 H51K 107.4 . . ?
C517 C516 C515 113.3(7) . . ?
C517 C516 H51L 108.9 . . ?
C515 C516 H51L 108.9 . . ?
C517 C516 H51M 108.9 . . ?
C515 C516 H51M 108.9 . . ?
H51L C516 H51M 107.7 . . ?
C516 C517 C518 114.3(10) . . ?
C516 C517 H51N 108.7 . . ?
C518 C517 H51N 108.7 . . ?
C516 C517 H51O 108.7 . . ?
C518 C517 H51O 108.7 . . ?
H51N C517 H51O 107.6 . . ?
C517 C518 H51P 109.5 . . ?
C517 C518 H51Q 109.5 . . ?
H51P C518 H51Q 109.5 . . ?
C517 C518 H51R 109.5 . . ?
H51P C518 H51R 109.5 . . ?
H51Q C518 H51R 109.5 . . ?
C520 C519 N514 114.8(6) . . ?
C520 C519 H51S 108.6 . . ?
N514 C519 H51S 108.6 . . ?
C520 C519 H51T 108.6 . . ?
N514 C519 H51T 108.6 . . ?
H51S C519 H51T 107.6 . . ?
C519 C520 C521 111.2(8) . . ?
C519 C520 H52A 109.4 . . ?
C521 C520 H52A 109.4 . . ?
C519 C520 H52B 109.4 . . ?
C521 C520 H52B 109.4 . . ?
H52A C520 H52B 108.0 . . ?
C522 C521 C520 107.9(10) . . ?
C522 C521 H52C 110.1 . . ?
C520 C521 H52C 110.1 . . ?
C522 C521 H52D 110.1 . . ?
C520 C521 H52D 110.1 . . ?
H52C C521 H52D 108.4 . . ?
C521 C522 H52E 109.5 . . ?
C521 C522 H52F 109.5 . . ?
H52E C522 H52F 109.5 . . ?
C521 C522 H52G 109.5 . . ?
H52E C522 H52G 109.5 . . ?
H52F C522 H52G 109.5 . . ?
C524 C523 N514 115.5(5) . . ?
C524 C523 H52H 108.4 . . ?
N514 C523 H52H 108.4 . . ?
C524 C523 H52I 108.4 . . ?
N514 C523 H52I 108.4 . . ?
H52H C523 H52I 107.5 . . ?
C523 C524 C525 111.3(7) . . ?
C523 C524 H52J 109.4 . . ?
C525 C524 H52J 109.4 . . ?
C523 C524 H52K 109.4 . . ?
C525 C524 H52K 109.4 . . ?
H52J C524 H52K 108.0 . . ?
C526 C525 C524 114.5(8) . . ?
C526 C525 H52L 108.6 . . ?
C524 C525 H52L 108.6 . . ?
C526 C525 H52M 108.6 . . ?
C524 C525 H52M 108.6 . . ?
H52L C525 H52M 107.6 . . ?
C525 C526 H52N 109.5 . . ?
C525 C526 H52O 109.5 . . ?
H52N C526 H52O 109.5 . . ?
C525 C526 H52P 109.5 . . ?
H52N C526 H52P 109.5 . . ?
H52O C526 H52P 109.5 . . ?
N514 C527 C528 115.7(5) . . ?
N514 C527 H52Q 108.4 . . ?
C528 C527 H52Q 108.4 . . ?
N514 C527 H52R 108.4 . . ?
C528 C527 H52R 108.4 . . ?
H52Q C527 H52R 107.4 . . ?
C529 C528 C527 109.7(6) . . ?
C529 C528 H52S 109.7 . . ?
C527 C528 H52S 109.7 . . ?
C529 C528 H52T 109.7 . . ?
C527 C528 H52T 109.7 . . ?
H52S C528 H52T 108.2 . . ?
C530 C529 C528 111.5(9) . . ?
C530 C529 H52U 109.3 . . ?
C528 C529 H52U 109.3 . . ?
C530 C529 H52V 109.3 . . ?
C528 C529 H52V 109.3 . . ?
H52U C529 H52V 108.0 . . ?
C529 C530 H53A 109.5 . . ?
C529 C530 H53B 109.5 . . ?
H53A C530 H53B 109.5 . . ?
C529 C530 H53C 109.5 . . ?
H53A C530 H53C 109.5 . . ?
H53B C530 H53C 109.5 . . ?
C53A N531 C540 122.0(16) . . ?
C53A N531 C544 103.3(19) . . ?
C540 N531 C544 112.3(6) . . ?
C53A N531 C532 106(2) . . ?
C540 N531 C532 102.4(6) . . ?
C544 N531 C532 110.1(6) . . ?
C540 N531 C536 109.5(8) . . ?
C544 N531 C536 108.7(9) . . ?
C532 N531 C536 113.8(10) . . ?
C533 C532 N531 114.5(5) . . ?
C533 C532 H53D 108.6 . . ?
N531 C532 H53D 108.6 . . ?
C533 C532 H53E 108.6 . . ?
N531 C532 H53E 108.6 . . ?
H53D C532 H53E 107.6 . . ?
C532 C533 C534 109.9(7) . . ?
C532 C533 H53F 109.7 . . ?
C534 C533 H53F 109.7 . . ?
C532 C533 H53G 109.7 . . ?
C534 C533 H53G 109.7 . . ?
H53F C533 H53G 108.2 . . ?
C535 C534 C533 110.0(7) . . ?
C535 C534 H53H 109.7 . . ?
C533 C534 H53H 109.7 . . ?
C535 C534 H53I 109.7 . . ?
C533 C534 H53I 109.7 . . ?
H53H C534 H53I 108.2 . . ?
C534 C535 H53J 109.5 . . ?
C534 C535 H53K 109.5 . . ?
H53J C535 H53K 109.5 . . ?
C534 C535 H53L 109.5 . . ?
H53J C535 H53L 109.5 . . ?
H53K C535 H53L 109.5 . . ?
C537 C536 N531 117.1(13) . . ?
C537 C536 H53M 108.0 . . ?
N531 C536 H53M 108.0 . . ?
C537 C536 H53N 108.0 . . ?
N531 C536 H53N 108.0 . . ?
H53M C536 H53N 107.3 . . ?
C536 C537 C538 111.9(10) . . ?
C536 C537 H53O 109.2 . . ?
C538 C537 H53O 109.2 . . ?
C536 C537 H53P 109.2 . . ?
C538 C537 H53P 109.2 . . ?
H53O C537 H53P 107.9 . . ?
C539 C538 C537 113.8(8) . . ?
C539 C538 H53Q 108.8 . . ?
C537 C538 H53Q 108.8 . . ?
C539 C538 H53R 108.8 . . ?
C537 C538 H53R 108.8 . . ?
H53Q C538 H53R 107.7 . . ?
C538 C539 H53S 109.5 . . ?
C538 C539 H53T 109.5 . . ?
H53S C539 H53T 109.5 . . ?
C538 C539 H53U 109.5 . . ?
H53S C539 H53U 109.5 . . ?
H53T C539 H53U 109.5 . . ?
N531 C53A C53B 114(3) . . ?
N531 C53A H53V 108.6 . . ?
C53B C53A H53V 108.6 . . ?
N531 C53A H53W 108.7 . . ?
C53B C53A H53W 108.7 . . ?
H53V C53A H53W 107.6 . . ?
C53C C53B C53A 110.4(19) . . ?
C53C C53B H53X 109.6 . . ?
C53A C53B H53X 109.6 . . ?
C53C C53B H53Y 109.6 . . ?
C53A C53B H53Y 109.6 . . ?
H53X C53B H53Y 108.1 . . ?
C53B C53C C53D 109.3(15) . . ?
C53B C53C H53Z 109.8 . . ?
C53D C53C H53Z 109.8 . . ?
C53B C53C H531 109.8 . . ?
C53D C53C H531 109.8 . . ?
H53Z C53C H531 108.3 . . ?
C53C C53D H532 109.5 . . ?
C53C C53D H533 109.5 . . ?
H532 C53D H533 109.5 . . ?
C53C C53D H534 109.5 . . ?
H532 C53D H534 109.5 . . ?
H533 C53D H534 109.5 . . ?
C541 C540 N531 113.3(8) . . ?
C541 C540 H54A 108.9 . . ?
N531 C540 H54A 108.9 . . ?
C541 C540 H54B 108.9 . . ?
N531 C540 H54B 108.9 . . ?
H54A C540 H54B 107.7 . . ?
C540 C541 C542 109.1(10) . . ?
C540 C541 H54C 109.9 . . ?
C542 C541 H54C 109.9 . . ?
C540 C541 H54D 109.9 . . ?
C542 C541 H54D 109.9 . . ?
H54C C541 H54D 108.3 . . ?
C543 C542 C541 119.3(15) . . ?
C543 C542 H54E 107.5 . . ?
C541 C542 H54E 107.5 . . ?
C543 C542 H54F 107.5 . . ?
C541 C542 H54F 107.5 . . ?
H54E C542 H54F 107.0 . . ?
C542 C543 H54G 109.5 . . ?
C542 C543 H54H 109.5 . . ?
H54G C543 H54H 109.5 . . ?
C542 C543 H54I 109.5 . . ?
H54G C543 H54I 109.5 . . ?
H54H C543 H54I 109.5 . . ?
C545 C544 N531 114.8(5) . . ?
C545 C544 H54J 108.6 . . ?
N531 C544 H54J 108.6 . . ?
C545 C544 H54K 108.6 . . ?
N531 C544 H54K 108.6 . . ?
H54J C544 H54K 107.5 . . ?
C544 C545 C546 108.8(7) . . ?
C544 C545 H54L 109.9 . . ?
C546 C545 H54L 109.9 . . ?
C544 C545 H54M 109.9 . . ?
C546 C545 H54M 109.9 . . ?
H54L C545 H54M 108.3 . . ?
C547 C546 C545 113.0(7) . . ?
C547 C546 H54N 109.0 . . ?
C545 C546 H54N 109.0 . . ?
C547 C546 H54O 109.0 . . ?
C545 C546 H54O 109.0 . . ?
H54N C546 H54O 107.8 . . ?
C546 C547 H54P 109.5 . . ?
C546 C547 H54Q 109.5 . . ?
H54P C547 H54Q 109.5 . . ?
C546 C547 H54R 109.5 . . ?
H54P C547 H54R 109.5 . . ?
H54Q C547 H54R 109.5 . . ?
C557 N548 C561 118.4(6) . . ?
C557 N548 C553 112.5(5) . . ?
C561 N548 C553 106.4(5) . . ?
C557 N548 C549 99.8(6) . . ?
C561 N548 C549 110.1(5) . . ?
C553 N548 C549 109.3(6) . . ?
C550 C549 N548 117.2(6) . . ?
C550 C549 H54S 108.0 . . ?
N548 C549 H54S 108.0 . . ?
C550 C549 H54T 108.0 . . ?
N548 C549 H54T 108.0 . . ?
H54S C549 H54T 107.3 . . ?
C549 C550 C551 119.9(9) . . ?
C549 C550 H55A 107.3 . . ?
C551 C550 H55A 107.3 . . ?
C549 C550 H55B 107.3 . . ?
C551 C550 H55B 107.3 . . ?
H55A C550 H55B 106.9 . . ?
C552 C551 C550 112.1(10) . . ?
C552 C551 H55C 109.2 . . ?
C550 C551 H55C 109.2 . . ?
C552 C551 H55D 109.2 . . ?
C550 C551 H55D 109.2 . . ?
H55C C551 H55D 107.9 . . ?
C551 C552 H55E 109.5 . . ?
C551 C552 H55F 109.5 . . ?
H55E C552 H55F 109.5 . . ?
C551 C552 H55G 109.5 . . ?
H55E C552 H55G 109.5 . . ?
H55F C552 H55G 109.5 . . ?
N548 C553 C554 113.7(6) . . ?
N548 C553 H55H 108.8 . . ?
C554 C553 H55H 108.8 . . ?
N548 C553 H55I 108.8 . . ?
C554 C553 H55I 108.8 . . ?
H55H C553 H55I 107.7 . . ?
C555 C554 C553 111.0(7) . . ?
C555 C554 H55J 109.4 . . ?
C553 C554 H55J 109.4 . . ?
C555 C554 H55K 109.4 . . ?
C553 C554 H55K 109.4 . . ?
H55J C554 H55K 108.0 . . ?
C554 C555 C556 109.4(9) . . ?
C554 C555 H55L 109.8 . . ?
C556 C555 H55L 109.8 . . ?
C554 C555 H55M 109.8 . . ?
C556 C555 H55M 109.8 . . ?
H55L C555 H55M 108.2 . . ?
C555 C556 H55N 109.5 . . ?
C555 C556 H55O 109.5 . . ?
H55N C556 H55O 109.5 . . ?
C555 C556 H55P 109.5 . . ?
H55N C556 H55P 109.5 . . ?
H55O C556 H55P 109.5 . . ?
C558 C557 N548 109.9(8) . . ?
C558 C557 H55Q 109.7 . . ?
N548 C557 H55Q 109.7 . . ?
C558 C557 H55R 109.7 . . ?
N548 C557 H55R 109.7 . . ?
H55Q C557 H55R 108.2 . . ?
C557 C558 C559 111.4(9) . . ?
C557 C558 H55S 109.4 . . ?
C559 C558 H55S 109.4 . . ?
C557 C558 H55T 109.4 . . ?
C559 C558 H55T 109.4 . . ?
H55S C558 H55T 108.0 . . ?
C560 C559 C558 108.6(9) . . ?
C560 C559 H55U 110.0 . . ?
C558 C559 H55U 110.0 . . ?
C560 C559 H55V 110.0 . . ?
C558 C559 H55V 110.0 . . ?
H55U C559 H55V 108.4 . . ?
C559 C560 H56A 109.5 . . ?
C559 C560 H56B 109.5 . . ?
H56A C560 H56B 109.5 . . ?
C559 C560 H56C 109.5 . . ?
H56A C560 H56C 109.5 . . ?
H56B C560 H56C 109.5 . . ?
C562 C561 N548 111.4(6) . . ?
C562 C561 H56D 109.3 . . ?
N548 C561 H56D 109.3 . . ?
C562 C561 H56E 109.3 . . ?
N548 C561 H56E 109.3 . . ?
H56D C561 H56E 108.0 . . ?
C561 C562 C563 106.7(9) . . ?
C561 C562 H56F 110.4 . . ?
C563 C562 H56F 110.4 . . ?
C561 C562 H56G 110.4 . . ?
C563 C562 H56G 110.4 . . ?
H56F C562 H56G 108.6 . . ?
C562 C563 C564 122.7(13) . . ?
C562 C563 H56H 106.7 . . ?
C564 C563 H56H 106.7 . . ?
C562 C563 H56I 106.7 . . ?
C564 C563 H56I 106.7 . . ?
H56H C563 H56I 106.6 . . ?
C563 C564 H56J 109.5 . . ?
C563 C564 H56K 109.5 . . ?
H56J C564 H56K 109.5 . . ?
C563 C564 H56L 109.5 . . ?
H56J C564 H56L 109.5 . . ?
H56K C564 H56L 109.5 . . ?
O565 S1 C566 108.4(4) . . ?
O565 S1 C567 107.7(4) . . ?
C566 S1 C567 95.2(5) . . ?
S1 C566 H56M 109.5 . . ?
S1 C566 H56N 109.5 . . ?
H56M C566 H56N 109.5 . . ?
S1 C566 H56O 109.5 . . ?
H56M C566 H56O 109.5 . . ?
H56N C566 H56O 109.5 . . ?
S1 C567 H56P 109.5 . . ?
S1 C567 H56Q 109.5 . . ?
H56P C567 H56Q 109.5 . . ?
S1 C567 H56R 109.5 . . ?
H56P C567 H56R 109.5 . . ?
H56Q C567 H56R 109.5 . . ?
O568 S2 C570 105.8(5) . . ?
O568 S2 C569 108.3(4) . . ?
C570 S2 C569 97.3(7) . . ?
S2 C569 H56S 109.5 . . ?
S2 C569 H56T 109.5 . . ?
H56S C569 H56T 109.5 . . ?
S2 C569 H56U 109.5 . . ?
H56S C569 H56U 109.5 . . ?
H56T C569 H56U 109.5 . . ?
S2 C570 H57A 109.5 . . ?
S2 C570 H57B 109.5 . . ?
H57A C570 H57B 109.5 . . ?
S2 C570 H57C 109.5 . . ?
H57A C570 H57C 109.5 . . ?
H57B C570 H57C 109.5 . . ?
O571 S3 C57B 123.1(6) . . ?
O571 S3 C573 102.0(6) . . ?
O571 S3 C572 106.1(4) . . ?
C57B S3 C572 82.6(7) . . ?
C573 S3 C572 101.2(6) . . ?
S3 C572 H57D 109.5 . . ?
S3 C572 H57E 109.5 . . ?
H57D C572 H57E 109.5 . . ?
S3 C572 H57F 109.5 . . ?
H57D C572 H57F 109.5 . . ?
H57E C572 H57F 109.5 . . ?
S3 C573 H57G 109.5 . . ?
S3 C573 H57H 109.5 . . ?
H57G C573 H57H 109.5 . . ?
S3 C573 H57I 109.5 . . ?
H57G C573 H57I 109.5 . . ?
H57H C573 H57I 109.5 . . ?
S3 C57B H57J 109.5 . . ?
S3 C57B H57K 109.5 . . ?
H57J C57B H57K 109.5 . . ?
S3 C57B H57L 109.5 . . ?
H57J C57B H57L 109.5 . . ?
H57K C57B H57L 109.5 . . ?
O574 S4 C576 107.7(6) . . ?
O574 S4 C575 109.3(5) . . ?
C576 S4 C575 96.7(6) . . ?
S4 C575 H57M 109.5 . . ?
S4 C575 H57N 109.5 . . ?
H57M C575 H57N 109.5 . . ?
S4 C575 H57O 109.5 . . ?
H57M C575 H57O 109.5 . . ?
H57N C575 H57O 109.5 . . ?
S4 C576 H57P 109.5 . . ?
S4 C576 H57Q 109.5 . . ?
H57P C576 H57Q 109.5 . . ?
S4 C576 H57R 109.5 . . ?
H57P C576 H57R 109.5 . . ?
H57Q C576 H57R 109.5 . . ?
O577 S5 C578 100.6(5) . . ?
O577 S5 C579 92.2(5) . . ?
C578 S5 C579 105.5(5) . . ?
S5 C578 H57S 109.5 . . ?
S5 C578 H57T 109.5 . . ?
H57S C578 H57T 109.5 . . ?
S5 C578 H57U 109.5 . . ?
H57S C578 H57U 109.5 . . ?
H57T C578 H57U 109.5 . . ?
S5 C579 H57V 109.5 . . ?
S5 C579 H57W 109.5 . . ?
H57V C579 H57W 109.5 . . ?
S5 C579 H57X 109.5 . . ?
H57V C579 H57X 109.5 . . ?
H57W C579 H57X 109.5 . . ?
O580 S6 C582 109.1(7) . . ?
O580 S6 C581 103.6(7) . . ?
C582 S6 C581 99.9(7) . . ?
S6 C581 H58A 109.5 . . ?
S6 C581 H58B 109.5 . . ?
H58A C581 H58B 109.5 . . ?
S6 C581 H58C 109.5 . . ?
H58A C581 H58C 109.5 . . ?
H58B C581 H58C 109.5 . . ?
S6 C582 H58D 109.5 . . ?
S6 C582 H58E 109.5 . . ?
H58D C582 H58E 109.5 . . ?
S6 C582 H58F 109.5 . . ?
H58D C582 H58F 109.5 . . ?
H58E C582 H58F 109.5 . . ?
O583 S7 C585 105.4(6) . . ?
O583 S7 C584 106.8(6) . . ?
C585 S7 C584 96.5(7) . . ?
S7 C584 H58G 109.5 . . ?
S7 C584 H58H 109.5 . . ?
H58G C584 H58H 109.5 . . ?
S7 C584 H58I 109.5 . . ?
H58G C584 H58I 109.5 . . ?
H58H C584 H58I 109.5 . . ?
S7 C585 H58J 109.5 . . ?
S7 C585 H58K 109.5 . . ?
H58J C585 H58K 109.5 . . ?
S7 C585 H58L 109.5 . . ?
H58J C585 H58L 109.5 . . ?
H58K C585 H58L 109.5 . . ?
C587 S8 O586 96.7(5) . . ?
C587 S8 C588 111.3(5) . . ?
O586 S8 C588 87.1(6) . . ?
S8 C587 H58M 109.5 . . ?
S8 C587 H58N 109.5 . . ?
H58M C587 H58N 109.5 . . ?
S8 C587 H58O 109.5 . . ?
H58M C587 H58O 109.5 . . ?
H58N C587 H58O 109.5 . . ?
S8 C588 H58P 109.5 . . ?
S8 C588 H58Q 109.5 . . ?
H58P C588 H58Q 109.5 . . ?
S8 C588 H58R 109.5 . . ?
H58P C588 H58R 109.5 . . ?
H58Q C588 H58R 109.5 . . ?

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
O1 P1 O4 P2 175.5(3) . . . . ?
O2 P1 O4 P2 -58.0(4) . . . . ?
O3 P1 O4 P2 61.3(3) . . . . ?
O7 P2 O4 P1 -52.2(3) . . . . ?
O5 P2 O4 P1 -179.0(3) . . . . ?
O6 P2 O4 P1 66.6(3) . . . . ?
O10 P3 O11 P4 -57.2(3) . . . . ?
O8 P3 O11 P4 176.4(3) . . . . ?
O9 P3 O11 P4 62.5(3) . . . . ?
O14 P4 O11 P3 -54.8(3) . . . . ?
O12 P4 O11 P3 179.6(3) . . . . ?
O15 P4 O11 P3 65.7(3) . . . . ?
O21 P6 O19 P5 -55.6(4) . . . . ?
O22 P6 O19 P5 176.7(3) . . . . ?
O20 P6 O19 P5 61.6(4) . . . . ?
O16 P5 O19 P6 179.5(3) . . . . ?
O18 P5 O19 P6 -55.3(4) . . . . ?
O17 P5 O19 P6 65.2(4) . . . . ?
O16 P5 O19 P6B -176.8(2) . . . . ?
O18 P5 O19 P6B -51.6(3) . . . . ?
O17 P5 O19 P6B 68.9(3) . . . . ?
O20B P6B O19 P5 59.8(7) . . . . ?
O22B P6B O19 P5 179.3(5) . . . . ?
O21B P6B O19 P5 -69.6(6) . . . . ?
O21 P6 O22 O593 -108.5(8) . . . . ?
O20 P6 O22 O593 124.8(8) . . . . ?
O19 P6 O22 O593 13.4(8) . . . . ?
O23B P7B O26 P8 -167.2(10) . . . . ?
O24B P7B O26 P8 71.6(11) . . . . ?
O25B P7B O26 P8 -39.0(13) . . . . ?
O29 P8 O26 P7B -74.7(10) . . . . ?
O27 P8 O26 P7B 159.2(10) . . . . ?
O30 P8 O26 P7B 45.0(10) . . . . ?
O29 P8 O26 P7 -52.4(3) . . . . ?
O27 P8 O26 P7 -178.5(3) . . . . ?
O30 P8 O26 P7 67.3(3) . . . . ?
O25 P7 O26 P8 -60.5(4) . . . . ?
O23 P7 O26 P8 173.1(3) . . . . ?
O24 P7 O26 P8 59.4(4) . . . . ?
O31 P9 O34 P10 84.9(7) . . . . ?
O33 P9 O34 P10 -47.1(5) . . . . ?
O32 P9 O34 P10 -161.1(4) . . . . ?
O36 P10 O34 P9 163.5(4) . . . . ?
O35 P10 O34 P9 -69.2(5) . . . . ?
O37 P10 O34 P9 50.4(5) . . . . ?
O37 P10 O34B P9 -63.7(7) . . . . ?
O35B P10 O34B P9 172.6(6) . . . . ?
O36B P10 O34B P9 60.6(8) . . . . ?
O32B P9 O34B P10 -54.5(8) . . . . ?
O31B P9 O34B P10 -176.2(9) . . . . ?
O33 P9 O34B P10 68.9(7) . . . . ?
O38 P11 O41 P12 84.4(5) . . . . ?
O40 P11 O41 P12 -46.1(6) . . . . ?
O39 P11 O41 P12 -159.3(5) . . . . ?
O44 P12 O41 P11 163.3(5) . . . . ?
O42 P12 O41 P11 -67.0(6) . . . . ?
O45 P12 O41 P11 49.6(5) . . . . ?
O42B P12 O41B P11 179.0(8) . . . . ?
O45 P12 O41B P11 -53.8(9) . . . . ?
O44B P12 O41B P11 70.0(9) . . . . ?
O38 P11 O41B P12 173.3(8) . . . . ?
O40 P11 O41B P12 58.7(9) . . . . ?
O39 P11 O41B P12 -70.4(9) . . . . ?
C5 N1 N2 N3 0.8(8) . . . . ?
C59 N1 N2 N3 177.1(6) . . . . ?
N1 N2 N3 C4 0.3(9) . . . . ?
C20 N16 N17 N18 -0.6(5) . . . . ?
C14 N16 N17 N18 -176.4(4) . . . . ?
N16 N17 N18 C19 0.4(5) . . . . ?
C35 N31 N32 N33 1.2(8) . . . . ?
C29 N31 N32 N33 -178.1(6) . . . . ?
N31 N32 N33 C34 -1.0(8) . . . . ?
C50 N46 N47 N48 -0.1(5) . . . . ?
C44 N46 N47 N48 -172.7(3) . . . . ?
N46 N47 N48 C49 -0.2(5) . . . . ?
N2 N3 C4 C5 -1.3(9) . . . . ?
N2 N3 C4 C6 -172.7(7) . . . . ?
N2 N1 C5 C4 -1.6(8) . . . . ?
C59 N1 C5 C4 -177.5(6) . . . . ?
N3 C4 C5 N1 1.7(7) . . . . ?
C6 C4 C5 N1 172.2(7) . . . . ?
C8 N7 C6 C11 2.5(9) . . . . ?
C8 N7 C6 C4 -175.3(5) . . . . ?
N3 C4 C6 N7 163.8(6) . . . . ?
C5 C4 C6 N7 -5.5(10) . . . . ?
N3 C4 C6 C11 -14.1(10) . . . . ?
C5 C4 C6 C11 176.7(7) . . . . ?
C6 N7 C8 N12 177.9(5) . . . . ?
C6 N7 C8 C9 -1.0(8) . . . . ?
C13 N12 C8 N7 -173.5(5) . . . . ?
C13 N12 C8 C9 5.4(8) . . . . ?
N7 C8 C9 C10 -0.6(8) . . . . ?
N12 C8 C9 C10 -179.4(5) . . . . ?
C8 C9 C10 C11 0.9(8) . . . . ?
C9 C10 C11 C6 0.4(9) . . . . ?
N7 C6 C11 C10 -2.2(10) . . . . ?
C4 C6 C11 C10 175.4(6) . . . . ?
C8 N12 C13 O13 0.9(8) . . . . ?
C8 N12 C13 C14 -177.6(4) . . . . ?
N17 N16 C14 C15 -49.3(6) . . . . ?
C20 N16 C14 C15 135.7(5) . . . . ?
N17 N16 C14 C13 73.1(5) . . . . ?
C20 N16 C14 C13 -101.8(5) . . . . ?
O13 C13 C14 N16 -92.7(5) . . . . ?
N12 C13 C14 N16 85.8(5) . . . . ?
O13 C13 C14 C15 29.4(7) . . . . ?
N12 C13 C14 C15 -152.0(4) . . . . ?
N17 N18 C19 C20 0.0(6) . . . . ?
N17 N18 C19 C21 179.9(4) . . . . ?
N17 N16 C20 C19 0.6(5) . . . . ?
C14 N16 C20 C19 175.9(4) . . . . ?
N18 C19 C20 N16 -0.3(5) . . . . ?
C21 C19 C20 N16 179.8(4) . . . . ?
C23 N22 C21 C26 0.2(7) . . . . ?
C23 N22 C21 C19 179.6(4) . . . . ?
N18 C19 C21 N22 160.8(5) . . . . ?
C20 C19 C21 N22 -19.3(7) . . . . ?
N18 C19 C21 C26 -19.8(8) . . . . ?
C20 C19 C21 C26 160.1(5) . . . . ?
C21 N22 C23 N27 178.2(4) . . . . ?
C21 N22 C23 C24 0.5(7) . . . . ?
C28 N27 C23 N22 175.1(4) . . . . ?
C28 N27 C23 C24 -7.2(8) . . . . ?
N22 C23 C24 C25 -1.1(8) . . . . ?
N27 C23 C24 C25 -178.6(5) . . . . ?
C23 C24 C25 C26 1.1(8) . . . . ?
C24 C25 C26 C21 -0.6(8) . . . . ?
N22 C21 C26 C25 -0.1(8) . . . . ?
C19 C21 C26 C25 -179.5(5) . . . . ?
C23 N27 C28 O28 -4.4(8) . . . . ?
C23 N27 C28 C29 169.6(4) . . . . ?
N32 N31 C29 C28 80.5(7) . . . . ?
C35 N31 C29 C28 -98.6(7) . . . . ?
N32 N31 C29 C30 -41.1(8) . . . . ?
C35 N31 C29 C30 139.7(6) . . . . ?
O28 C28 C29 N31 -39.0(7) . . . . ?
N27 C28 C29 N31 146.8(4) . . . . ?
O28 C28 C29 C30 82.6(6) . . . . ?
N27 C28 C29 C30 -91.6(5) . . . . ?
N32 N33 C34 C35 0.5(8) . . . . ?
N32 N33 C34 C36 -176.1(6) . . . . ?
N32 N31 C35 C34 -0.9(7) . . . . ?
C29 N31 C35 C34 178.3(6) . . . . ?
N33 C34 C35 N31 0.2(7) . . . . ?
C36 C34 C35 N31 176.3(6) . . . . ?
C38 N37 C36 C41 0.1(7) . . . . ?
C38 N37 C36 C34 -175.6(4) . . . . ?
N33 C34 C36 N37 160.3(5) . . . . ?
C35 C34 C36 N37 -15.5(9) . . . . ?
N33 C34 C36 C41 -15.5(9) . . . . ?
C35 C34 C36 C41 168.8(6) . . . . ?
C36 N37 C38 C39 0.4(7) . . . . ?
C36 N37 C38 N42 178.6(4) . . . . ?
C43 N42 C38 N37 -168.4(4) . . . . ?
C43 N42 C38 C39 9.7(7) . . . . ?
N37 C38 C39 C40 -1.1(8) . . . . ?
N42 C38 C39 C40 -179.1(5) . . . . ?
C38 C39 C40 C41 1.3(9) . . . . ?
C39 C40 C41 C36 -0.8(9) . . . . ?
N37 C36 C41 C40 0.1(9) . . . . ?
C34 C36 C41 C40 175.5(5) . . . . ?
C38 N42 C43 O43 2.1(7) . . . . ?
C38 N42 C43 C44 -176.9(4) . . . . ?
C50 N46 C44 C45 146.0(4) . . . . ?
N47 N46 C44 C45 -42.6(5) . . . . ?
C50 N46 C44 C43 -93.2(4) . . . . ?
N47 N46 C44 C43 78.2(4) . . . . ?
O43 C43 C44 N46 -87.8(5) . . . . ?
N42 C43 C44 N46 91.2(4) . . . . ?
O43 C43 C44 C45 32.6(6) . . . . ?
N42 C43 C44 C45 -148.4(4) . . . . ?
N47 N48 C49 C50 0.4(5) . . . . ?
N47 N48 C49 C51 179.5(4) . . . . ?
N47 N46 C50 C49 0.3(4) . . . . ?
C44 N46 C50 C49 172.5(4) . . . . ?
N48 C49 C50 N46 -0.4(5) . . . . ?
C51 C49 C50 N46 -179.5(4) . . . . ?
C53 N52 C51 C56 0.3(7) . . . . ?
C53 N52 C51 C49 177.7(4) . . . . ?
N48 C49 C51 N52 156.8(4) . . . . ?
C50 C49 C51 N52 -24.2(6) . . . . ?
N48 C49 C51 C56 -25.9(7) . . . . ?
C50 C49 C51 C56 153.1(5) . . . . ?
C51 N52 C53 C54 -0.6(7) . . . . ?
C51 N52 C53 N57 178.1(4) . . . . ?
C58 N57 C53 N52 -174.9(5) . . . . ?
C58 N57 C53 C54 3.8(8) . . . . ?
N52 C53 C54 C55 0.1(8) . . . . ?
N57 C53 C54 C55 -178.4(5) . . . . ?
C53 C54 C55 C56 0.7(9) . . . . ?
C54 C55 C56 C51 -1.0(9) . . . . ?
N52 C51 C56 C55 0.5(8) . . . . ?
C49 C51 C56 C55 -176.6(5) . . . . ?
C53 N57 C58 O58 -4.8(9) . . . . ?
C53 N57 C58 C59 170.8(5) . . . . ?
C5 N1 C59 C60 129.9(7) . . . . ?
N2 N1 C59 C60 -45.7(8) . . . . ?
C5 N1 C59 C58 -108.6(7) . . . . ?
N2 N1 C59 C58 75.8(7) . . . . ?
O58 C58 C59 N1 -38.9(7) . . . . ?
N57 C58 C59 N1 145.3(5) . . . . ?
O58 C58 C59 C60 83.9(7) . . . . ?
N57 C58 C59 C60 -91.9(6) . . . . ?
C65 N61 N62 N63 0.6(7) . . . . ?
C119 N61 N62 N63 -178.2(6) . . . . ?
N61 N62 N63 C64 0.3(7) . . . . ?
C80 N76 N77 N78 -0.3(7) . . . . ?
C74 N76 N77 N78 -173.8(5) . . . . ?
N76 N77 N78 C79 0.3(7) . . . . ?
C95 N91 N92 N93 1.1(7) . . . . ?
C89 N91 N92 N93 176.7(6) . . . . ?
N91 N92 N93 C94 -0.6(8) . . . . ?
C110 N106 N107 N108 0.1(6) . . . . ?
C104 N106 N107 N108 -176.2(5) . . . . ?
N106 N107 N108 C109 -0.5(7) . . . . ?
N62 N63 C64 C65 -1.1(7) . . . . ?
N62 N63 C64 C66 -178.9(5) . . . . ?
N62 N61 C65 C64 -1.2(7) . . . . ?
C119 N61 C65 C64 177.4(6) . . . . ?
N63 C64 C65 N61 1.4(6) . . . . ?
C66 C64 C65 N61 178.9(6) . . . . ?
C68 N67 C66 C71 -0.5(8) . . . . ?
C68 N67 C66 C64 -179.2(5) . . . . ?
N63 C64 C66 N67 163.0(5) . . . . ?
C65 C64 C66 N67 -14.2(9) . . . . ?
N63 C64 C66 C71 -15.7(9) . . . . ?
C65 C64 C66 C71 167.0(6) . . . . ?
C66 N67 C68 N72 176.4(4) . . . . ?
C66 N67 C68 C69 -4.7(8) . . . . ?
C73 N72 C68 N67 -156.2(5) . . . . ?
C73 N72 C68 C69 24.9(8) . . . . ?
N67 C68 C69 C70 5.4(9) . . . . ?
N72 C68 C69 C70 -175.9(6) . . . . ?
C68 C69 C70 C71 -0.8(11) . . . . ?
C69 C70 C71 C66 -4.0(11) . . . . ?
N67 C66 C71 C70 4.8(10) . . . . ?
C64 C66 C71 C70 -176.5(6) . . . . ?
C68 N72 C73 O73 -3.3(10) . . . . ?
C68 N72 C73 C74 -179.9(5) . . . . ?
C80 N76 C74 C75 133.8(6) . . . . ?
N77 N76 C74 C75 -53.9(7) . . . . ?
C80 N76 C74 C73 -101.7(6) . . . . ?
N77 N76 C74 C73 70.6(6) . . . . ?
O73 C73 C74 N76 -91.7(7) . . . . ?
N72 C73 C74 N76 85.0(6) . . . . ?
O73 C73 C74 C75 32.6(9) . . . . ?
N72 C73 C74 C75 -150.8(5) . . . . ?
N77 N78 C79 C80 -0.2(7) . . . . ?
N77 N78 C79 C81 176.9(5) . . . . ?
N77 N76 C80 C79 0.1(6) . . . . ?
C74 N76 C80 C79 173.0(5) . . . . ?
N78 C79 C80 N76 0.1(6) . . . . ?
C81 C79 C80 N76 -176.9(5) . . . . ?
C83 N82 C81 C86 -0.4(7) . . . . ?
C83 N82 C81 C79 178.8(4) . . . . ?
N78 C79 C81 N82 160.5(5) . . . . ?
C80 C79 C81 N82 -23.0(8) . . . . ?
N78 C79 C81 C86 -20.3(8) . . . . ?
C80 C79 C81 C86 156.2(5) . . . . ?
C81 N82 C83 C84 -2.2(7) . . . . ?
C81 N82 C83 N87 179.0(4) . . . . ?
C88 N87 C83 N82 -149.0(5) . . . . ?
C88 N87 C83 C84 32.1(8) . . . . ?
N82 C83 C84 C85 2.3(7) . . . . ?
N87 C83 C84 C85 -179.0(4) . . . . ?
C83 C84 C85 C86 0.2(7) . . . . ?
C84 C85 C86 C81 -2.5(8) . . . . ?
N82 C81 C86 C85 2.6(7) . . . . ?
C79 C81 C86 C85 -176.5(5) . . . . ?
C83 N87 C88 O88 -1.4(9) . . . . ?
C83 N87 C88 C89 179.4(5) . . . . ?
C95 N91 C89 C90 124.3(6) . . . . ?
N92 N91 C89 C90 -50.4(7) . . . . ?
C95 N91 C89 C88 -113.8(6) . . . . ?
N92 N91 C89 C88 71.5(7) . . . . ?
O88 C88 C89 N91 -76.0(7) . . . . ?
N87 C88 C89 N91 103.3(5) . . . . ?
O88 C88 C89 C90 46.1(8) . . . . ?
N87 C88 C89 C90 -134.7(5) . . . . ?
N92 N93 C94 C95 0.0(9) . . . . ?
N92 N93 C94 C96 -174.3(7) . . . . ?
N92 N91 C95 C94 -1.1(7) . . . . ?
C89 N91 C95 C94 -176.1(6) . . . . ?
N93 C94 C95 N91 0.7(8) . . . . ?
C96 C94 C95 N91 174.2(8) . . . . ?
C98 N97 C96 C101 3.0(13) . . . . ?
C98 N97 C96 C94 -177.9(7) . . . . ?
C95 C94 C96 N97 -9.8(13) . . . . ?
N93 C94 C96 N97 162.9(7) . . . . ?
C95 C94 C96 C101 169.3(9) . . . . ?
N93 C94 C96 C101 -17.9(13) . . . . ?
C96 N97 C98 N102 -178.0(7) . . . . ?
C96 N97 C98 C99 -0.5(13) . . . . ?
C103 N102 C98 N97 -149.7(8) . . . . ?
C103 N102 C98 C99 32.7(13) . . . . ?
N97 C98 C99 C100 2.4(15) . . . . ?
N102 C98 C99 C100 179.7(9) . . . . ?
C98 C99 C100 C101 -6.7(16) . . . . ?
C99 C100 C101 C96 9.0(17) . . . . ?
N97 C96 C101 C100 -7.2(15) . . . . ?
C94 C96 C101 C100 173.8(9) . . . . ?
C98 N102 C103 O10B -13.0(16) . . . . ?
C98 N102 C103 O103 26.4(15) . . . . ?
C98 N102 C103 C104 -168.7(7) . . . . ?
C110 N106 C104 C105 129.5(5) . . . . ?
N107 N106 C104 C105 -55.0(7) . . . . ?
C110 N106 C104 C103 -107.1(6) . . . . ?
N107 N106 C104 C103 68.4(6) . . . . ?
O10B C103 C104 N106 -86.6(11) . . . . ?
O103 C103 C104 N106 -124.3(10) . . . . ?
N102 C103 C104 N106 70.0(8) . . . . ?
O10B C103 C104 C105 36.6(13) . . . . ?
O103 C103 C104 C105 -1.1(13) . . . . ?
N102 C103 C104 C105 -166.7(7) . . . . ?
N107 N108 C109 C110 0.7(6) . . . . ?
N107 N108 C109 C111 176.7(5) . . . . ?
N107 N106 C110 C109 0.4(5) . . . . ?
C104 N106 C110 C109 176.4(5) . . . . ?
N108 C109 C110 N106 -0.7(5) . . . . ?
C111 C109 C110 N106 -176.6(5) . . . . ?
C113 N112 C111 C116 -0.5(7) . . . . ?
C113 N112 C111 C109 177.2(4) . . . . ?
N108 C109 C111 N112 164.1(5) . . . . ?
C110 C109 C111 N112 -20.7(7) . . . . ?
N108 C109 C111 C116 -18.3(8) . . . . ?
C110 C109 C111 C116 156.9(5) . . . . ?
C111 N112 C113 C114 -1.6(7) . . . . ?
C111 N112 C113 N117 178.9(4) . . . . ?
C118 N117 C113 N112 -157.5(6) . . . . ?
C118 N117 C113 C114 23.0(9) . . . . ?
N112 C113 C114 C115 1.7(8) . . . . ?
N117 C113 C114 C115 -178.9(5) . . . . ?
C113 C114 C115 C116 0.4(9) . . . . ?
C114 C115 C116 C111 -2.3(9) . . . . ?
N112 C111 C116 C115 2.4(8) . . . . ?
C109 C111 C116 C115 -175.1(5) . . . . ?
C113 N117 C118 O118 5.3(12) . . . . ?
C113 N117 C118 C119 177.1(5) . . . . ?
C65 N61 C119 C118 -98.8(7) . . . . ?
N62 N61 C119 C118 79.7(8) . . . . ?
C65 N61 C119 C120 141.2(6) . . . . ?
N62 N61 C119 C120 -40.3(8) . . . . ?
O118 C118 C119 N61 -66.5(9) . . . . ?
N117 C118 C119 N61 121.2(6) . . . . ?
O118 C118 C119 C120 53.3(9) . . . . ?
N117 C118 C119 C120 -119.1(7) . . . . ?
C125 N121 N122 N123 0.3(6) . . . . ?
C179 N121 N122 N123 178.5(5) . . . . ?
N121 N122 N123 C124 -0.3(6) . . . . ?
C140 N136 N137 N138 -0.9(5) . . . . ?
C134 N136 N137 N138 -172.5(4) . . . . ?
N136 N137 N138 C139 0.1(5) . . . . ?
C155 N151 N152 N153 -0.1(9) . . . . ?
C149 N151 N152 N153 177.6(7) . . . . ?
N151 N152 N153 C154 -1.3(9) . . . . ?
C170 N166 N167 N168 0.6(6) . . . . ?
C164 N166 N167 N168 -173.3(4) . . . . ?
N166 N167 N168 C169 -0.3(5) . . . . ?
N122 N123 C124 C125 0.2(6) . . . . ?
N122 N123 C124 C126 -174.1(5) . . . . ?
N122 N121 C125 C124 -0.1(6) . . . . ?
C179 N121 C125 C124 -178.2(5) . . . . ?
N123 C124 C125 N121 -0.1(6) . . . . ?
C126 C124 C125 N121 173.7(6) . . . . ?
C128 N127 C126 C131 3.3(9) . . . . ?
C128 N127 C126 C124 -174.7(5) . . . . ?
N123 C124 C126 N127 162.3(5) . . . . ?
C125 C124 C126 N127 -10.7(9) . . . . ?
N123 C124 C126 C131 -15.7(9) . . . . ?
C125 C124 C126 C131 171.3(7) . . . . ?
C126 N127 C128 C129 0.7(8) . . . . ?
C126 N127 C128 N132 -179.9(4) . . . . ?
C133 N132 C128 N127 -173.3(4) . . . . ?
C133 N132 C128 C129 6.1(8) . . . . ?
N127 C128 C129 C130 -2.4(10) . . . . ?
N132 C128 C129 C130 178.2(6) . . . . ?
C128 C129 C130 C131 0.2(12) . . . . ?
N127 C126 C131 C130 -5.2(11) . . . . ?
C124 C126 C131 C130 172.6(7) . . . . ?
C129 C130 C131 C126 3.3(13) . . . . ?
C128 N132 C133 O133 2.7(7) . . . . ?
C128 N132 C133 C134 -174.1(4) . . . . ?
C140 N136 C134 C135 145.5(4) . . . . ?
N137 N136 C134 C135 -44.4(5) . . . . ?
C140 N136 C134 C133 -93.4(4) . . . . ?
N137 N136 C134 C133 76.7(4) . . . . ?
O133 C133 C134 N136 -90.2(4) . . . . ?
N132 C133 C134 N136 86.8(4) . . . . ?
O133 C133 C134 C135 30.8(6) . . . . ?
N132 C133 C134 C135 -152.2(4) . . . . ?
N137 N138 C139 C140 0.6(5) . . . . ?
N137 N138 C139 C141 178.6(4) . . . . ?
N137 N136 C140 C139 1.3(5) . . . . ?
C134 N136 C140 C139 172.2(4) . . . . ?
N138 C139 C140 N136 -1.1(5) . . . . ?
C141 C139 C140 N136 -179.1(4) . . . . ?
C143 N142 C141 C146 -2.2(9) . . . . ?
C143 N142 C141 C139 174.3(6) . . . . ?
N138 C139 C141 N142 153.8(5) . . . . ?
C140 C139 C141 N142 -28.5(7) . . . . ?
N138 C139 C141 C146 -29.7(8) . . . . ?
C140 C139 C141 C146 147.9(6) . . . . ?
C141 N142 C143 C144 0.7(11) . . . . ?
C141 N142 C143 N147 179.4(6) . . . . ?
C148 N147 C143 N142 175.4(7) . . . . ?
C148 N147 C143 C144 -6.0(14) . . . . ?
N142 C143 C144 C145 0.8(12) . . . . ?
N147 C143 C144 C145 -177.6(8) . . . . ?
C143 C144 C145 C146 -0.9(12) . . . . ?
C144 C145 C146 C141 -0.5(11) . . . . ?
N142 C141 C146 C145 2.1(10) . . . . ?
C139 C141 C146 C145 -174.0(6) . . . . ?
C143 N147 C148 O148 4.2(14) . . . . ?
C143 N147 C148 C149 178.2(8) . . . . ?
N152 N151 C149 C150 -45.2(10) . . . . ?
C155 N151 C149 C150 132.1(8) . . . . ?
N152 N151 C149 C148 77.1(9) . . . . ?
C155 N151 C149 C148 -105.6(8) . . . . ?
O148 C148 C149 N151 -27.5(11) . . . . ?
N147 C148 C149 N151 158.2(7) . . . . ?
O148 C148 C149 C150 94.6(9) . . . . ?
N147 C148 C149 C150 -79.7(8) . . . . ?
N152 N153 C154 C155 2.2(9) . . . . ?
N152 N153 C154 C156 -173.5(7) . . . . ?
N152 N151 C155 C154 1.4(9) . . . . ?
C149 N151 C155 C154 -176.1(7) . . . . ?
N153 C154 C155 N151 -2.2(8) . . . . ?
C156 C154 C155 N151 173.2(7) . . . . ?
C158 N157 C156 C161 0.9(9) . . . . ?
C158 N157 C156 C154 -174.6(6) . . . . ?
C155 C154 C156 N157 -13.1(11) . . . . ?
N153 C154 C156 N157 161.5(7) . . . . ?
C155 C154 C156 C161 171.6(8) . . . . ?
N153 C154 C156 C161 -13.7(12) . . . . ?
C156 N157 C158 N162 178.6(5) . . . . ?
C156 N157 C158 C159 0.0(10) . . . . ?
C163 N162 C158 N157 -171.2(6) . . . . ?
C163 N162 C158 C159 7.5(9) . . . . ?
N157 C158 C159 C160 -1.3(10) . . . . ?
N162 C158 C159 C160 -179.9(6) . . . . ?
C158 C159 C160 C161 1.8(11) . . . . ?
C159 C160 C161 C156 -1.1(13) . . . . ?
N157 C156 C161 C160 -0.4(12) . . . . ?
C154 C156 C161 C160 174.7(8) . . . . ?
C158 N162 C163 O163 0.6(10) . . . . ?
C158 N162 C163 C164 -178.3(5) . . . . ?
C170 N166 C164 C165 146.2(6) . . . . ?
N167 N166 C164 C165 -40.9(7) . . . . ?
C170 N166 C164 C163 -92.8(7) . . . . ?
N167 N166 C164 C163 80.1(7) . . . . ?
O163 C163 C164 N166 -90.7(6) . . . . ?
N162 C163 C164 N166 88.4(7) . . . . ?
O163 C163 C164 C165 30.7(9) . . . . ?
N162 C163 C164 C165 -150.3(6) . . . . ?
N167 N168 C169 C170 -0.1(5) . . . . ?
N167 N168 C169 C171 178.6(4) . . . . ?
N167 N166 C170 C169 -0.7(6) . . . . ?
C164 N166 C170 C169 172.8(5) . . . . ?
N168 C169 C170 N166 0.5(6) . . . . ?
C171 C169 C170 N166 -178.1(5) . . . . ?
C173 N172 C171 C176 -1.1(7) . . . . ?
C173 N172 C171 C169 175.2(4) . . . . ?
C170 C169 C171 N172 -29.9(7) . . . . ?
N168 C169 C171 N172 151.7(4) . . . . ?
C170 C169 C171 C176 146.3(5) . . . . ?
N168 C169 C171 C176 -32.1(7) . . . . ?
C171 N172 C173 N177 -179.9(4) . . . . ?
C171 N172 C173 C174 0.3(7) . . . . ?
C178 N177 C173 N172 -176.9(4) . . . . ?
C178 N177 C173 C174 2.8(8) . . . . ?
N172 C173 C174 C175 -0.6(7) . . . . ?
N177 C173 C174 C175 179.6(5) . . . . ?
C173 C174 C175 C176 1.8(8) . . . . ?
C174 C175 C176 C171 -2.6(8) . . . . ?
N172 C171 C176 C175 2.2(7) . . . . ?
C169 C171 C176 C175 -173.6(5) . . . . ?
C173 N177 C178 O178 -3.4(8) . . . . ?
C173 N177 C178 C179 174.5(4) . . . . ?
C125 N121 C179 C178 -110.0(6) . . . . ?
N122 N121 C179 C178 72.1(6) . . . . ?
C125 N121 C179 C180 128.1(5) . . . . ?
N122 N121 C179 C180 -49.8(6) . . . . ?
O178 C178 C179 N121 -35.4(7) . . . . ?
N177 C178 C179 N121 146.6(4) . . . . ?
O178 C178 C179 C180 86.7(6) . . . . ?
N177 C178 C179 C180 -91.2(5) . . . . ?
C185 N181 N182 N183 -1.4(11) . . . . ?
C239 N181 N182 N183 175.5(9) . . . . ?
N181 N182 N183 C184 -2.9(12) . . . . ?
C200 N196 N197 N198 2.7(7) . . . . ?
C194 N196 N197 N198 -177.4(5) . . . . ?
N196 N197 N198 C199 -1.6(6) . . . . ?
C215 N211 N212 N213 0.6(7) . . . . ?
C209 N211 N212 N213 -174.0(5) . . . . ?
N211 N212 N213 C214 -0.4(7) . . . . ?
C230 N226 N227 N228 -0.4(6) . . . . ?
C224 N226 N227 N228 -170.2(5) . . . . ?
N226 N227 N228 C229 0.2(6) . . . . ?
N182 N183 C184 C185 5.5(11) . . . . ?
N182 N183 C184 C186 -172.7(8) . . . . ?
N182 N181 C185 C184 4.9(10) . . . . ?
C239 N181 C185 C184 -171.5(9) . . . . ?
N183 C184 C185 N181 -6.3(10) . . . . ?
C186 C184 C185 N181 171.6(9) . . . . ?
C188 N187 C186 C184 -178.1(6) . . . . ?
C188 N187 C186 C191 -3.0(10) . . . . ?
N183 C184 C186 N187 160.8(8) . . . . ?
C185 C184 C186 N187 -16.8(13) . . . . ?
N183 C184 C186 C191 -14.4(13) . . . . ?
C185 C184 C186 C191 168.1(8) . . . . ?
C186 N187 C188 N192 178.3(5) . . . . ?
C186 N187 C188 C189 5.9(10) . . . . ?
C193 N192 C188 N187 -174.7(7) . . . . ?
C193 N192 C188 C189 -1.4(9) . . . . ?
N187 C188 C189 C190 -4.6(9) . . . . ?
N192 C188 C189 C190 -177.0(5) . . . . ?
C188 C189 C190 C191 0.5(10) . . . . ?
C189 C190 C191 C186 1.7(12) . . . . ?
N187 C186 C191 C190 -0.6(11) . . . . ?
C184 C186 C191 C190 174.1(7) . . . . ?
C188 N192 C193 O193 16.2(12) . . . . ?
C188 N192 C193 C194 -171.5(5) . . . . ?
N197 N196 C194 C195 -54.6(7) . . . . ?
C200 N196 C194 C195 125.3(6) . . . . ?
N197 N196 C194 C193 68.1(7) . . . . ?
C200 N196 C194 C193 -112.0(6) . . . . ?
O193 C193 C194 N196 -103.7(7) . . . . ?
N192 C193 C194 N196 82.7(7) . . . . ?
O193 C193 C194 C195 15.7(9) . . . . ?
N192 C193 C194 C195 -157.9(6) . . . . ?
N197 N198 C199 C200 -0.1(6) . . . . ?
N197 N198 C199 C201 -178.7(5) . . . . ?
N197 N196 C200 C199 -2.7(6) . . . . ?
C194 N196 C200 C199 177.4(5) . . . . ?
N198 C199 C200 N196 1.7(6) . . . . ?
C201 C199 C200 N196 -179.8(5) . . . . ?
C203 N202 C201 C206 0.8(6) . . . . ?
C203 N202 C201 C199 -179.5(4) . . . . ?
N198 C199 C201 N202 156.5(5) . . . . ?
C200 C199 C201 N202 -21.8(7) . . . . ?
N198 C199 C201 C206 -23.8(7) . . . . ?
C200 C199 C201 C206 157.9(5) . . . . ?
C201 N202 C203 C204 0.1(6) . . . . ?
C201 N202 C203 N207 -178.1(4) . . . . ?
C208 N207 C203 N202 -157.8(4) . . . . ?
C208 N207 C203 C204 24.1(7) . . . . ?
N202 C203 C204 C205 -1.9(6) . . . . ?
N207 C203 C204 C205 176.0(4) . . . . ?
C203 C204 C205 C206 3.1(6) . . . . ?
C204 C205 C206 C201 -2.3(7) . . . . ?
N202 C201 C206 C205 0.3(6) . . . . ?
C199 C201 C206 C205 -179.4(4) . . . . ?
C203 N207 C208 O208 0.0(8) . . . . ?
C203 N207 C208 C209 178.4(4) . . . . ?
C215 N211 C209 C210 150.5(5) . . . . ?
N212 N211 C209 C210 -35.9(7) . . . . ?
C215 N211 C209 C208 -89.4(6) . . . . ?
N212 N211 C209 C208 84.1(6) . . . . ?
O208 C208 C209 N211 -61.8(6) . . . . ?
N207 C208 C209 N211 119.7(5) . . . . ?
O208 C208 C209 C210 58.4(6) . . . . ?
N207 C208 C209 C210 -120.1(5) . . . . ?
N212 N213 C214 C215 0.1(7) . . . . ?
N212 N213 C214 C216 179.1(5) . . . . ?
N212 N211 C215 C214 -0.6(6) . . . . ?
C209 N211 C215 C214 173.4(5) . . . . ?
N213 C214 C215 N211 0.3(6) . . . . ?
C216 C214 C215 N211 -178.6(5) . . . . ?
C218 N217 C216 C221 -0.2(7) . . . . ?
C218 N217 C216 C214 -178.9(4) . . . . ?
N213 C214 C216 N217 145.2(5) . . . . ?
C215 C214 C216 N217 -36.0(8) . . . . ?
N213 C214 C216 C221 -33.4(8) . . . . ?
C215 C214 C216 C221 145.3(6) . . . . ?
C216 N217 C218 C219 -0.9(7) . . . . ?
C216 N217 C218 N222 179.9(4) . . . . ?
C223 N222 C218 N217 -159.8(5) . . . . ?
C223 N222 C218 C219 21.1(8) . . . . ?
N217 C218 C219 C220 0.6(7) . . . . ?
N222 C218 C219 C220 179.6(4) . . . . ?
C218 C219 C220 C221 1.0(7) . . . . ?
C219 C220 C221 C216 -2.0(7) . . . . ?
N217 C216 C221 C220 1.7(8) . . . . ?
C214 C216 C221 C220 -179.7(5) . . . . ?
C218 N222 C223 O223 5.6(10) . . . . ?
C218 N222 C223 C224 -173.8(5) . . . . ?
C230 N226 C224 C225 146.2(5) . . . . ?
N227 N226 C224 C225 -45.9(7) . . . . ?
C230 N226 C224 C223 -92.5(6) . . . . ?
N227 N226 C224 C223 75.4(6) . . . . ?
O223 C223 C224 N226 -87.1(7) . . . . ?
N222 C223 C224 N226 92.3(5) . . . . ?
O223 C223 C224 C225 35.0(9) . . . . ?
N222 C223 C224 C225 -145.5(5) . . . . ?
N227 N228 C229 C230 0.1(6) . . . . ?
N227 N228 C229 C231 176.7(5) . . . . ?
N227 N226 C230 C229 0.4(6) . . . . ?
C224 N226 C230 C229 169.4(5) . . . . ?
N228 C229 C230 N226 -0.3(6) . . . . ?
C231 C229 C230 N226 -176.8(5) . . . . ?
C233 N232 C231 C236 -1.6(8) . . . . ?
C233 N232 C231 C229 177.1(5) . . . . ?
N228 C229 C231 N232 164.8(5) . . . . ?
C230 C229 C231 N232 -19.3(8) . . . . ?
N228 C229 C231 C236 -16.5(8) . . . . ?
C230 C229 C231 C236 159.4(5) . . . . ?
C231 N232 C233 N237 176.5(6) . . . . ?
C231 N232 C233 C234 -2.1(9) . . . . ?
C238 N237 C233 N232 178.9(8) . . . . ?
C238 N237 C233 C234 -2.4(13) . . . . ?
N232 C233 C234 C235 4.9(9) . . . . ?
N237 C233 C234 C235 -173.5(7) . . . . ?
C233 C234 C235 C236 -4.2(8) . . . . ?
C234 C235 C236 C231 1.0(8) . . . . ?
N232 C231 C236 C235 2.2(8) . . . . ?
C229 C231 C236 C235 -176.4(5) . . . . ?
C233 N237 C238 O238 -5.8(16) . . . . ?
C233 N237 C238 C239 166.5(8) . . . . ?
C185 N181 C239 C240 143.8(10) . . . . ?
N182 N181 C239 C240 -32.2(13) . . . . ?
C185 N181 C239 C238 -95.8(10) . . . . ?
N182 N181 C239 C238 88.2(10) . . . . ?
O238 C238 C239 C240 91.1(10) . . . . ?
N237 C238 C239 C240 -81.7(8) . . . . ?
O238 C238 C239 N181 -32.7(10) . . . . ?
N237 C238 C239 N181 154.5(7) . . . . ?
C245 N241 N242 N243 -0.1(5) . . . . ?
C299 N241 N242 N243 -179.8(4) . . . . ?
N241 N242 N243 C244 0.2(6) . . . . ?
C260 N256 N257 N258 0.7(7) . . . . ?
C254 N256 N257 N258 -173.2(5) . . . . ?
N256 N257 N258 C259 -0.6(7) . . . . ?
C266 C261 N262 C263 0.0 . . . . ?
C259 C261 N262 C263 -174.3(9) . . . . ?
C261 N262 C263 N267 -175.8(9) . . . . ?
C261 N262 C263 C264 0.0 . . . . ?
N267 C263 C264 C265 175.9(9) . . . . ?
N262 C263 C264 C265 0.0 . . . . ?
C263 C264 C265 C266 0.0 . . . . ?
C264 C265 C266 C261 0.0 . . . . ?
N262 C261 C266 C265 0.0 . . . . ?
C259 C261 C266 C265 172.6(11) . . . . ?
C259 C26A N26B C26C 166.9(11) . . . . ?
C26F C26A N26B C26C 0.0 . . . . ?
C26A N26B C26C C26D 0.0 . . . . ?
C26A N26B C26C N267 170.5(11) . . . . ?
N26B C26C C26D C26E 0.0 . . . . ?
N267 C26C C26D C26E -167.0(15) . . . . ?
C26C C26D C26E C26F 0.0 . . . . ?
C26D C26E C26F C26A 0.0 . . . . ?
C259 C26A C26F C26E -167.8(10) . . . . ?
N26B C26A C26F C26E 0.0 . . . . ?
C264 C263 N267 C268 44.3(11) . . . . ?
N262 C263 N267 C268 -139.9(7) . . . . ?
N26B C26C N267 C268 -132.9(8) . . . . ?
C26D C26C N267 C268 35.4(17) . . . . ?
C275 N271 N272 N273 -1.0(6) . . . . ?
C269 N271 N272 N273 172.7(6) . . . . ?
N271 N272 N273 C274 0.6(6) . . . . ?
C290 N286 N287 N288 0.4(5) . . . . ?
C284 N286 N287 N288 -172.9(3) . . . . ?
N286 N287 N288 C289 -0.1(5) . . . . ?
N242 N243 C244 C245 -0.2(6) . . . . ?
N242 N243 C244 C246 -176.7(5) . . . . ?
N242 N241 C245 C244 0.0(5) . . . . ?
C299 N241 C245 C244 179.6(4) . . . . ?
N243 C244 C245 N241 0.1(6) . . . . ?
C246 C244 C245 N241 176.3(5) . . . . ?
C248 N247 C246 C251 2.1(8) . . . . ?
C248 N247 C246 C244 -177.1(4) . . . . ?
N243 C244 C246 N247 160.5(5) . . . . ?
C245 C244 C246 N247 -15.2(8) . . . . ?
N243 C244 C246 C251 -18.7(9) . . . . ?
C245 C244 C246 C251 165.6(6) . . . . ?
C246 N247 C248 C249 -1.3(8) . . . . ?
C246 N247 C248 N252 -179.1(4) . . . . ?
C253 N252 C248 N247 -150.4(5) . . . . ?
C253 N252 C248 C249 31.8(9) . . . . ?
N247 C248 C249 C250 1.3(10) . . . . ?
N252 C248 C249 C250 178.9(6) . . . . ?
C248 C249 C250 C251 -2.1(11) . . . . ?
C249 C250 C251 C246 2.8(12) . . . . ?
N247 C246 C251 C250 -2.9(10) . . . . ?
C244 C246 C251 C250 176.2(6) . . . . ?
C248 N252 C253 O253 7.6(10) . . . . ?
C248 N252 C253 C254 -170.1(5) . . . . ?
C260 N256 C254 C255 135.0(6) . . . . ?
N257 N256 C254 C255 -52.4(7) . . . . ?
C260 N256 C254 C253 -101.4(6) . . . . ?
N257 N256 C254 C253 71.2(6) . . . . ?
O253 C253 C254 N256 -98.5(7) . . . . ?
N252 C253 C254 N256 79.3(6) . . . . ?
O253 C253 C254 C255 24.0(10) . . . . ?
N252 C253 C254 C255 -158.2(6) . . . . ?
N257 N258 C259 C26A -174.8(8) . . . . ?
N257 N258 C259 C260 0.4(8) . . . . ?
N257 N258 C259 C261 176.5(7) . . . . ?
N26B C26A C259 N258 170.1(7) . . . . ?
C26F C26A C259 N258 -22.6(12) . . . . ?
N26B C26A C259 C260 -4.3(12) . . . . ?
C26F C26A C259 C260 163.1(7) . . . . ?
N262 C261 C259 N258 164.7(6) . . . . ?
C266 C261 C259 N258 -8.5(13) . . . . ?
N262 C261 C259 C260 -20.0(9) . . . . ?
C266 C261 C259 C260 166.7(7) . . . . ?
N257 N256 C260 C259 -0.5(6) . . . . ?
C254 N256 C260 C259 173.0(5) . . . . ?
N258 C259 C260 N256 0.1(7) . . . . ?
C26A C259 C260 N256 174.9(9) . . . . ?
C261 C259 C260 N256 -175.5(7) . . . . ?
C263 N267 C268 O268 -2.7(13) . . . . ?
C26C N267 C268 O268 8.9(14) . . . . ?
C263 N267 C268 C269 176.7(8) . . . . ?
C26C N267 C268 C269 -171.8(8) . . . . ?
O268 C268 C269 N271 -94.3(12) . . . . ?
N267 C268 C269 N271 86.4(8) . . . . ?
O268 C268 C269 C270 27.2(12) . . . . ?
N267 C268 C269 C270 -152.1(6) . . . . ?
N272 N271 C269 C268 64.8(9) . . . . ?
C275 N271 C269 C268 -123.3(7) . . . . ?
N272 N271 C269 C270 -55.6(7) . . . . ?
C275 N271 C269 C270 116.3(7) . . . . ?
N272 N273 C274 C275 0.0(6) . . . . ?
N272 N273 C274 C276 -178.9(4) . . . . ?
N272 N271 C275 C274 1.0(6) . . . . ?
C269 N271 C275 C274 -171.3(7) . . . . ?
N273 C274 C275 N271 -0.6(6) . . . . ?
C276 C274 C275 N271 178.2(5) . . . . ?
C278 N277 C276 C281 2.2(8) . . . . ?
C278 N277 C276 C274 -179.3(4) . . . . ?
C275 C274 C276 N277 -8.9(8) . . . . ?
N273 C274 C276 N277 169.8(4) . . . . ?
C275 C274 C276 C281 169.7(6) . . . . ?
N273 C274 C276 C281 -11.6(8) . . . . ?
C276 N277 C278 N282 -178.9(4) . . . . ?
C276 N277 C278 C279 -1.3(7) . . . . ?
C283 N282 C278 N277 -171.1(4) . . . . ?
C283 N282 C278 C279 11.3(8) . . . . ?
N277 C278 C279 C280 -0.3(10) . . . . ?
N282 C278 C279 C280 177.0(6) . . . . ?
C278 C279 C280 C281 1.2(12) . . . . ?
C279 C280 C281 C276 -0.4(12) . . . . ?
N277 C276 C281 C280 -1.3(10) . . . . ?
C274 C276 C281 C280 -179.8(6) . . . . ?
C278 N282 C283 O283 6.7(7) . . . . ?
C278 N282 C283 C284 -173.0(4) . . . . ?
C290 N286 C284 C285 136.7(4) . . . . ?
N287 N286 C284 C285 -51.3(5) . . . . ?
C290 N286 C284 C283 -101.8(4) . . . . ?
N287 N286 C284 C283 70.1(4) . . . . ?
O283 C283 C284 N286 -87.4(5) . . . . ?
N282 C283 C284 N286 92.2(4) . . . . ?
O283 C283 C284 C285 33.2(6) . . . . ?
N282 C283 C284 C285 -147.1(4) . . . . ?
N287 N288 C289 C290 -0.2(5) . . . . ?
N287 N288 C289 C291 178.6(4) . . . . ?
N287 N286 C290 C289 -0.5(4) . . . . ?
C284 N286 C290 C289 172.1(4) . . . . ?
N288 C289 C290 N286 0.4(4) . . . . ?
C291 C289 C290 N286 -178.3(4) . . . . ?
C293 N292 C291 C296 1.2(6) . . . . ?
C293 N292 C291 C289 179.7(4) . . . . ?
N288 C289 C291 N292 157.0(4) . . . . ?
C290 C289 C291 N292 -24.4(6) . . . . ?
N288 C289 C291 C296 -24.5(6) . . . . ?
C290 C289 C291 C296 154.1(4) . . . . ?
C291 N292 C293 C294 -2.3(6) . . . . ?
C291 N292 C293 N297 179.9(4) . . . . ?
C298 N297 C293 N292 -136.8(5) . . . . ?
C298 N297 C293 C294 45.4(7) . . . . ?
N292 C293 C294 C295 1.2(7) . . . . ?
N297 C293 C294 C295 178.7(4) . . . . ?
C293 C294 C295 C296 1.2(7) . . . . ?
C294 C295 C296 C291 -2.2(7) . . . . ?
N292 C291 C296 C295 1.0(6) . . . . ?
C289 C291 C296 C295 -177.3(4) . . . . ?
C293 N297 C298 O298 -1.5(8) . . . . ?
C293 N297 C298 C299 -179.7(4) . . . . ?
C245 N241 C299 C300 130.9(5) . . . . ?
N242 N241 C299 C300 -49.5(6) . . . . ?
C245 N241 C299 C298 -108.2(5) . . . . ?
N242 N241 C299 C298 71.4(5) . . . . ?
O298 C298 C299 N241 -87.3(6) . . . . ?
N297 C298 C299 N241 90.9(5) . . . . ?
O298 C298 C299 C300 33.3(7) . . . . ?
N297 C298 C299 C300 -148.5(5) . . . . ?
C305 N301 N302 N303 -0.5(6) . . . . ?
C359 N301 N302 N303 177.1(5) . . . . ?
N301 N302 N303 C304 -0.1(6) . . . . ?
C320 N316 N317 N318 0.2(4) . . . . ?
C314 N316 N317 N318 -176.8(3) . . . . ?
N316 N317 N318 C319 0.3(4) . . . . ?
C335 N331 N332 N333 0.0 . . . . ?
C329 N331 N332 N333 -153.6(11) . . . . ?
N331 N332 N333 C334 0.0 . . . . ?
N332 N333 C334 C335 0.0 . . . . ?
N332 N333 C334 C336 -154.3(11) . . . . ?
N333 C334 C335 N331 0.0 . . . . ?
C336 C334 C335 N331 149.2(12) . . . . ?
N332 N331 C335 C334 0.0 . . . . ?
C329 N331 C335 C334 151.3(12) . . . . ?
C329 N33A N33B N33C 161.3(12) . . . . ?
C33E N33A N33B N33C 0.0 . . . . ?
N33A N33B N33C C33D 0.0 . . . . ?
N33B N33C C33D C336 172.9(13) . . . . ?
N33B N33C C33D C33E 0.0 . . . . ?
C329 N33A C33E C33D -154.5(16) . . . . ?
N33B N33A C33E C33D 0.0 . . . . ?
C336 C33D C33E N33A -172.5(14) . . . . ?
N33C C33D C33E N33A 0.0 . . . . ?
C350 N346 N347 N348 0.7(4) . . . . ?
C344 N346 N347 N348 -178.4(3) . . . . ?
N346 N347 N348 C349 -0.6(4) . . . . ?
N302 N303 C304 C305 0.7(6) . . . . ?
N302 N303 C304 C306 -175.1(4) . . . . ?
N302 N301 C305 C304 0.9(6) . . . . ?
C359 N301 C305 C304 -176.4(5) . . . . ?
N303 C304 C305 N301 -1.0(6) . . . . ?
C306 C304 C305 N301 174.2(5) . . . . ?
C308 N307 C306 C311 0.4(6) . . . . ?
C308 N307 C306 C304 -173.9(4) . . . . ?
N303 C304 C306 N307 167.0(4) . . . . ?
C305 C304 C306 N307 -7.7(7) . . . . ?
N303 C304 C306 C311 -7.5(7) . . . . ?
C305 C304 C306 C311 177.8(5) . . . . ?
C306 N307 C308 N312 -179.0(4) . . . . ?
C306 N307 C308 C309 2.1(6) . . . . ?
C313 N312 C308 N307 -174.8(4) . . . . ?
C313 N312 C308 C309 4.1(6) . . . . ?
N307 C308 C309 C310 -3.1(6) . . . . ?
N312 C308 C309 C310 178.1(4) . . . . ?
C308 C309 C310 C311 1.5(6) . . . . ?
C309 C310 C311 C306 0.8(7) . . . . ?
N307 C306 C311 C310 -1.9(7) . . . . ?
C304 C306 C311 C310 172.3(4) . . . . ?
C308 N312 C313 O313 2.7(7) . . . . ?
C308 N312 C313 C314 -176.1(4) . . . . ?
C320 N316 C314 C315 144.7(4) . . . . ?
N317 N316 C314 C315 -38.8(5) . . . . ?
C320 N316 C314 C313 -92.9(5) . . . . ?
N317 N316 C314 C313 83.7(4) . . . . ?
O313 C313 C314 N316 -94.5(5) . . . . ?
N312 C313 C314 N316 84.3(4) . . . . ?
O313 C313 C314 C315 27.8(6) . . . . ?
N312 C313 C314 C315 -153.4(4) . . . . ?
N317 N318 C319 C320 -0.7(4) . . . . ?
N317 N318 C319 C321 -176.1(4) . . . . ?
N317 N316 C320 C319 -0.7(4) . . . . ?
C314 N316 C320 C319 176.2(4) . . . . ?
N318 C319 C320 N316 0.8(4) . . . . ?
C321 C319 C320 N316 176.1(4) . . . . ?
C323 N322 C321 C326 0.5(7) . . . . ?
C323 N322 C321 C319 -179.8(4) . . . . ?
N318 C319 C321 N322 147.3(4) . . . . ?
C320 C319 C321 N322 -27.2(6) . . . . ?
N318 C319 C321 C326 -32.9(7) . . . . ?
C320 C319 C321 C326 152.6(5) . . . . ?
C321 N322 C323 C324 0.3(7) . . . . ?
C321 N322 C323 N327 -179.6(4) . . . . ?
C328 N327 C323 N322 -175.3(6) . . . . ?
C328 N327 C323 C324 4.8(9) . . . . ?
N322 C323 C324 C325 -1.2(8) . . . . ?
N327 C323 C324 C325 178.8(5) . . . . ?
C323 C324 C325 C326 1.2(9) . . . . ?
N322 C321 C326 C325 -0.4(7) . . . . ?
C319 C321 C326 C325 179.9(5) . . . . ?
C324 C325 C326 C321 -0.5(9) . . . . ?
C323 N327 C328 O328 8.9(15) . . . . ?
C323 N327 C328 O32C -16.5(12) . . . . ?
C323 N327 C328 C329 168.8(6) . . . . ?
C33E N33A C329 C330 131.5(11) . . . . ?
N33B N33A C329 C330 -22.4(12) . . . . ?
C33E N33A C329 C328 -108.0(12) . . . . ?
N33B N33A C329 C328 98.2(8) . . . . ?
N332 N331 C329 C330 -61.2(9) . . . . ?
C335 N331 C329 C330 150.4(9) . . . . ?
N332 N331 C329 C328 61.3(10) . . . . ?
C335 N331 C329 C328 -87.1(11) . . . . ?
O32C C328 C329 N33A -37.0(11) . . . . ?
N327 C328 C329 N33A 137.6(7) . . . . ?
O328 C328 C329 N331 -53.7(13) . . . . ?
N327 C328 C329 N331 144.9(8) . . . . ?
O328 C328 C329 C330 65.9(12) . . . . ?
O32C C328 C329 C330 89.9(10) . . . . ?
N327 C328 C329 C330 -95.5(7) . . . . ?
C338 N337 C336 C341 3.1(7) . . . . ?
C338 N337 C336 C33D -168.0(7) . . . . ?
C338 N337 C336 C334 176.5(7) . . . . ?
C33E C33D C336 N337 -32.3(12) . . . . ?
N33C C33D C336 N337 156.3(8) . . . . ?
C33E C33D C336 C341 156.3(8) . . . . ?
N33C C33D C336 C341 -15.1(14) . . . . ?
N333 C334 C336 N337 168.3(7) . . . . ?
C335 C334 C336 N337 20.9(11) . . . . ?
N333 C334 C336 C341 -18.2(11) . . . . ?
C335 C334 C336 C341 -165.6(7) . . . . ?
C336 N337 C338 N342 179.4(4) . . . . ?
C336 N337 C338 C339 0.2(7) . . . . ?
C343 N342 C338 N337 -173.6(4) . . . . ?
C343 N342 C338 C339 5.6(7) . . . . ?
N337 C338 C339 C340 -2.9(7) . . . . ?
N342 C338 C339 C340 178.1(4) . . . . ?
C338 C339 C340 C341 2.2(7) . . . . ?
C339 C340 C341 C336 0.8(7) . . . . ?
N337 C336 C341 C340 -3.6(8) . . . . ?
C33D C336 C341 C340 167.2(7) . . . . ?
C334 C336 C341 C340 -176.7(7) . . . . ?
C338 N342 C343 O343 2.1(7) . . . . ?
C338 N342 C343 C344 -177.7(4) . . . . ?
C350 N346 C344 C345 140.5(4) . . . . ?
N347 N346 C344 C345 -40.6(5) . . . . ?
C350 N346 C344 C343 -96.6(4) . . . . ?
N347 N346 C344 C343 82.2(4) . . . . ?
O343 C343 C344 N346 -92.4(4) . . . . ?
N342 C343 C344 N346 87.4(4) . . . . ?
O343 C343 C344 C345 29.8(5) . . . . ?
N342 C343 C344 C345 -150.3(4) . . . . ?
N347 N348 C349 C350 0.3(5) . . . . ?
N347 N348 C349 C351 -174.4(4) . . . . ?
N347 N346 C350 C349 -0.5(4) . . . . ?
C344 N346 C350 C349 178.5(3) . . . . ?
N348 C349 C350 N346 0.1(4) . . . . ?
C351 C349 C350 N346 174.6(4) . . . . ?
C353 N352 C351 C356 0.5(6) . . . . ?
C353 N352 C351 C349 -178.7(4) . . . . ?
N348 C349 C351 N352 158.9(4) . . . . ?
C350 C349 C351 N352 -14.9(6) . . . . ?
N348 C349 C351 C356 -20.3(7) . . . . ?
C350 C349 C351 C356 165.9(4) . . . . ?
C351 N352 C353 C354 0.5(7) . . . . ?
C351 N352 C353 N357 177.4(4) . . . . ?
C358 N357 C353 N352 169.7(4) . . . . ?
C358 N357 C353 C354 -13.5(8) . . . . ?
N352 C353 C354 C355 -0.4(8) . . . . ?
N357 C353 C354 C355 -176.9(5) . . . . ?
C353 C354 C355 C356 -0.7(9) . . . . ?
C354 C355 C356 C351 1.6(9) . . . . ?
N352 C351 C356 C355 -1.5(7) . . . . ?
C349 C351 C356 C355 177.6(5) . . . . ?
C353 N357 C358 O358 -8.0(8) . . . . ?
C353 N357 C358 C359 168.7(4) . . . . ?
N302 N301 C359 C360 -47.3(6) . . . . ?
C305 N301 C359 C360 129.8(5) . . . . ?
N302 N301 C359 C358 74.7(6) . . . . ?
C305 N301 C359 C358 -108.2(6) . . . . ?
O358 C358 C359 N301 -32.7(7) . . . . ?
N357 C358 C359 N301 150.5(4) . . . . ?
O358 C358 C359 C360 90.4(6) . . . . ?
N357 C358 C359 C360 -86.5(5) . . . . ?
C366 N361 C362 C363 59.0(11) . . . . ?
C374 N361 C362 C363 -59.6(10) . . . . ?
C370 N361 C362 C363 179.2(9) . . . . ?
N361 C362 C363 C364 178.5(10) . . . . ?
C362 C363 C364 C365 -130.4(14) . . . . ?
C374 N361 C366 C367 -175.3(6) . . . . ?
C362 N361 C366 C367 64.6(8) . . . . ?
C370 N361 C366 C367 -54.3(7) . . . . ?
N361 C366 C367 C368 -179.6(6) . . . . ?
C366 C367 C368 C369 -178.4(6) . . . . ?
C366 N361 C370 C37A -72.2(16) . . . . ?
C374 N361 C370 C37A 47.2(17) . . . . ?
C362 N361 C370 C37A 168.0(16) . . . . ?
C366 N361 C370 C371 -48.3(12) . . . . ?
C374 N361 C370 C371 71.0(12) . . . . ?
C362 N361 C370 C371 -168.2(11) . . . . ?
N361 C370 C371 C372 173.3(14) . . . . ?
C370 C371 C372 C373 -83(2) . . . . ?
N361 C370 C37A C37B -173.7(14) . . . . ?
C370 C37A C37B C37C -90(2) . . . . ?
C366 N361 C374 C375 -175.8(7) . . . . ?
C362 N361 C374 C375 -56.0(8) . . . . ?
C370 N361 C374 C375 63.5(9) . . . . ?
N361 C374 C375 C376 172.0(7) . . . . ?
C374 C375 C376 C377 -177.6(8) . . . . ?
C387 N378 C379 C380 -170.2(5) . . . . ?
C391 N378 C379 C380 67.9(6) . . . . ?
C383 N378 C379 C380 -50.2(6) . . . . ?
N378 C379 C380 C381 -176.2(6) . . . . ?
C379 C380 C381 C382 -171.0(7) . . . . ?
C379 N378 C383 C384 -64.1(5) . . . . ?
C387 N378 C383 C384 54.4(6) . . . . ?
C391 N378 C383 C384 175.0(5) . . . . ?
N378 C383 C384 C385 163.8(5) . . . . ?
C383 C384 C385 C386 -178.5(5) . . . . ?
C379 N378 C387 C388 -175.0(5) . . . . ?
C391 N378 C387 C388 -52.8(6) . . . . ?
C383 N378 C387 C388 65.3(6) . . . . ?
N378 C387 C388 C389 -169.0(5) . . . . ?
C387 C388 C389 C390 -171.9(6) . . . . ?
C379 N378 C391 C392 56.2(6) . . . . ?
C387 N378 C391 C392 -63.8(6) . . . . ?
C383 N378 C391 C392 175.9(5) . . . . ?
N378 C391 C392 C393 165.6(5) . . . . ?
C391 C392 C393 C394 -175.6(6) . . . . ?
C408 N395 C396 C397 -56.3(7) . . . . ?
C400 N395 C396 C397 61.1(7) . . . . ?
C404 N395 C396 C397 -176.5(6) . . . . ?
N395 C396 C397 C398 166.4(6) . . . . ?
C396 C397 C398 C399 48.7(11) . . . . ?
C396 N395 C400 C401 68.1(8) . . . . ?
C408 N395 C400 C401 -170.4(6) . . . . ?
C404 N395 C400 C401 -50.8(8) . . . . ?
N395 C400 C401 C402 174.4(7) . . . . ?
C400 C401 C402 C403 179.9(7) . . . . ?
C396 N395 C404 C405 -169.1(5) . . . . ?
C408 N395 C404 C405 69.4(6) . . . . ?
C400 N395 C404 C405 -47.3(7) . . . . ?
N395 C404 C405 C406 171.0(5) . . . . ?
C404 C405 C406 C40B -167.7(13) . . . . ?
C404 C405 C406 C407 -169.6(8) . . . . ?
C396 N395 C408 C409 -50.9(6) . . . . ?
C400 N395 C408 C409 -171.8(5) . . . . ?
C404 N395 C408 C409 67.1(6) . . . . ?
N395 C408 C409 C410 166.0(6) . . . . ?
C408 C409 C410 C411 -174.4(6) . . . . ?
C421 N412 C413 C414 178.7(4) . . . . ?
C425 N412 C413 C414 -59.3(5) . . . . ?
C417 N412 C413 C414 58.1(5) . . . . ?
N412 C413 C414 C415 168.7(5) . . . . ?
C413 C414 C415 C416 -78.2(8) . . . . ?
C421 N412 C417 C418 -59.0(5) . . . . ?
C425 N412 C417 C418 179.4(4) . . . . ?
C413 N412 C417 C418 59.3(5) . . . . ?
N412 C417 C418 C419 169.1(4) . . . . ?
C417 C418 C419 C420 179.0(4) . . . . ?
C425 N412 C421 C422 63.6(5) . . . . ?
C417 N412 C421 C422 -54.8(5) . . . . ?
C413 N412 C421 C422 -175.0(5) . . . . ?
N412 C421 C422 C423 176.1(5) . . . . ?
C421 C422 C423 C42B -96.2(9) . . . . ?
C421 C422 C423 C424 -163.8(7) . . . . ?
C421 N412 C425 C426 63.6(6) . . . . ?
C417 N412 C425 C426 -175.4(5) . . . . ?
C413 N412 C425 C426 -55.7(6) . . . . ?
N412 C425 C426 C427 172.0(5) . . . . ?
C425 C426 C427 C428 -174.4(5) . . . . ?
C438 N429 C430 C431 -171.4(5) . . . . ?
C442 N429 C430 C431 -50.4(6) . . . . ?
C434 N429 C430 C431 66.5(6) . . . . ?
N429 C430 C431 C432 -170.6(4) . . . . ?
C430 C431 C432 C433 -170.2(4) . . . . ?
C438 N429 C434 C435 -61.9(7) . . . . ?
C430 N429 C434 C435 57.5(8) . . . . ?
C442 N429 C434 C435 176.7(6) . . . . ?
N429 C434 C435 C436 136.9(8) . . . . ?
C434 C435 C436 C437 -179.0(8) . . . . ?
C430 N429 C438 C439 -177.9(6) . . . . ?
C442 N429 C438 C439 61.1(7) . . . . ?
C434 N429 C438 C439 -58.0(7) . . . . ?
N429 C438 C439 C440 -171.8(8) . . . . ?
C438 C439 C440 C441 -59.0(13) . . . . ?
C438 N429 C442 C443 58.4(7) . . . . ?
C430 N429 C442 C443 -61.0(8) . . . . ?
C434 N429 C442 C443 -179.2(6) . . . . ?
N429 C442 C443 C444 165.1(6) . . . . ?
C442 C443 C444 C445 -176.5(6) . . . . ?
C459 N446 C447 C448 53.7(6) . . . . ?
C451 N446 C447 C448 -63.6(6) . . . . ?
C455 N446 C447 C448 174.7(4) . . . . ?
N446 C447 C448 C449 175.0(5) . . . . ?
C447 C448 C449 C450 174.0(7) . . . . ?
C459 N446 C451 C452 -178.4(4) . . . . ?
C455 N446 C451 C452 60.5(5) . . . . ?
C447 N446 C451 C452 -58.4(5) . . . . ?
N446 C451 C452 C453 -169.1(4) . . . . ?
C451 C452 C453 C454 71.8(7) . . . . ?
C459 N446 C455 C456 -61.3(5) . . . . ?
C451 N446 C455 C456 56.8(5) . . . . ?
C447 N446 C455 C456 178.2(4) . . . . ?
N446 C455 C456 C457 177.6(4) . . . . ?
C455 C456 C457 C458 179.7(4) . . . . ?
C451 N446 C459 C460 179.0(5) . . . . ?
C455 N446 C459 C460 -59.7(6) . . . . ?
C447 N446 C459 C460 58.6(6) . . . . ?
N446 C459 C460 C461 179.7(5) . . . . ?
C459 C460 C461 C462 177.4(6) . . . . ?
C476 N463 C464 C465 61.5(9) . . . . ?
C472 N463 C464 C465 -177.5(7) . . . . ?
C468 N463 C464 C465 -55.7(9) . . . . ?
N463 C464 C465 C466 -169.8(7) . . . . ?
C464 C465 C466 C467 72.1(10) . . . . ?
C476 N463 C468 C469 -163.5(11) . . . . ?
C472 N463 C468 C469 74.7(12) . . . . ?
C464 N463 C468 C469 -43.7(12) . . . . ?
C476 N463 C468 C47A 175.4(12) . . . . ?
C472 N463 C468 C47A 53.6(13) . . . . ?
C464 N463 C468 C47A -64.8(13) . . . . ?
N463 C468 C469 C470 173.7(12) . . . . ?
C468 C469 C470 C471 174.8(17) . . . . ?
N463 C468 C47A C47B -173.0(13) . . . . ?
C468 C47A C47B C47C 179.9(17) . . . . ?
C476 N463 C472 C473 -48.9(7) . . . . ?
C468 N463 C472 C473 69.5(7) . . . . ?
C464 N463 C472 C473 -169.1(6) . . . . ?
N463 C472 C473 C474 -170.4(5) . . . . ?
C472 C473 C474 C475 -177.5(7) . . . . ?
C472 N463 C476 C477 -59.3(9) . . . . ?
C468 N463 C476 C477 178.8(8) . . . . ?
C464 N463 C476 C477 58.4(9) . . . . ?
N463 C476 C477 C478 166.3(9) . . . . ?
C476 C477 C478 C479 -170.2(11) . . . . ?
C489 N480 C481 C482 178.7(9) . . . . ?
C485 N480 C481 C482 60.7(11) . . . . ?
C493 N480 C481 C482 -58.2(11) . . . . ?
N480 C481 C482 C483 -162.7(11) . . . . ?
C481 C482 C483 C484 -48(2) . . . . ?
C489 N480 C485 C486 -65.8(12) . . . . ?
C493 N480 C485 C486 165.1(10) . . . . ?
C481 N480 C485 C486 50.0(12) . . . . ?
N480 C485 C486 C487 154.1(10) . . . . ?
C485 C486 C487 C488 157.2(13) . . . . ?
C485 N480 C489 C490 -172.9(8) . . . . ?
C493 N480 C489 C490 -47.0(11) . . . . ?
C481 N480 C489 C490 68.1(9) . . . . ?
N480 C489 C490 C491 178.5(9) . . . . ?
C489 C490 C491 C492 176.8(12) . . . . ?
C489 N480 C493 C494 -37.0(14) . . . . ?
C485 N480 C493 C494 88.2(12) . . . . ?
C481 N480 C493 C494 -152.8(10) . . . . ?
N480 C493 C494 C495 -149.8(11) . . . . ?
C493 C494 C495 C496 80.2(12) . . . . ?
C510 N497 C498 C499 -177.7(5) . . . . ?
C506 N497 C498 C499 60.6(7) . . . . ?
C502 N497 C498 C499 -56.6(7) . . . . ?
N497 C498 C499 C500 -173.1(5) . . . . ?
C498 C499 C500 C501 -177.6(6) . . . . ?
C510 N497 C502 C503 59.8(7) . . . . ?
C506 N497 C502 C503 -178.6(6) . . . . ?
C498 N497 C502 C503 -58.1(7) . . . . ?
N497 C502 C503 C504 175.7(7) . . . . ?
C502 C503 C504 C505 178.8(10) . . . . ?
C510 N497 C506 C507 -59.7(8) . . . . ?
C502 N497 C506 C507 179.0(6) . . . . ?
C498 N497 C506 C507 58.8(8) . . . . ?
N497 C506 C507 C508 -177.4(7) . . . . ?
C506 C507 C508 C509 172.8(8) . . . . ?
C506 N497 C510 C511 -62.8(7) . . . . ?
C502 N497 C510 C511 55.3(7) . . . . ?
C498 N497 C510 C511 175.9(5) . . . . ?
N497 C510 C511 C512 175.6(5) . . . . ?
C510 C511 C512 C513 -65.3(11) . . . . ?
C527 N514 C515 C516 -50.6(9) . . . . ?
C523 N514 C515 C516 -170.5(8) . . . . ?
C519 N514 C515 C516 68.1(9) . . . . ?
N514 C515 C516 C517 -177.9(8) . . . . ?
C515 C516 C517 C518 72.0(11) . . . . ?
C527 N514 C519 C520 -175.8(7) . . . . ?
C523 N514 C519 C520 -54.7(9) . . . . ?
C515 N514 C519 C520 63.1(9) . . . . ?
N514 C519 C520 C521 174.2(7) . . . . ?
C519 C520 C521 C522 178.4(9) . . . . ?
C527 N514 C523 C524 67.2(8) . . . . ?
C515 N514 C523 C524 -172.6(6) . . . . ?
C519 N514 C523 C524 -51.8(8) . . . . ?
N514 C523 C524 C525 -175.8(6) . . . . ?
C523 C524 C525 C526 -171.6(8) . . . . ?
C523 N514 C527 C528 55.9(7) . . . . ?
C515 N514 C527 C528 -61.2(7) . . . . ?
C519 N514 C527 C528 177.7(6) . . . . ?
N514 C527 C528 C529 170.4(6) . . . . ?
C527 C528 C529 C530 -75.6(11) . . . . ?
C53A N531 C532 C533 46.4(18) . . . . ?
C540 N531 C532 C533 175.4(7) . . . . ?
C544 N531 C532 C533 -65.0(7) . . . . ?
C536 N531 C532 C533 57.3(10) . . . . ?
N531 C532 C533 C534 173.3(6) . . . . ?
C532 C533 C534 C535 175.8(8) . . . . ?
C540 N531 C536 C537 -50.1(18) . . . . ?
C544 N531 C536 C537 -173.1(13) . . . . ?
C532 N531 C536 C537 63.9(16) . . . . ?
N531 C536 C537 C538 -175.8(12) . . . . ?
C536 C537 C538 C539 171.7(13) . . . . ?
C540 N531 C53A C53B -68(3) . . . . ?
C544 N531 C53A C53B 164(2) . . . . ?
C532 N531 C53A C53B 48(3) . . . . ?
N531 C53A C53B C53C 178(2) . . . . ?
C53A C53B C53C C53D -178(2) . . . . ?
C53A N531 C540 C541 -63(3) . . . . ?
C544 N531 C540 C541 59.9(10) . . . . ?
C532 N531 C540 C541 177.9(7) . . . . ?
C536 N531 C540 C541 -61.0(13) . . . . ?
N531 C540 C541 C542 159.1(9) . . . . ?
C540 C541 C542 C543 -177.1(13) . . . . ?
C53A N531 C544 C545 -166.2(19) . . . . ?
C540 N531 C544 C545 60.6(9) . . . . ?
C532 N531 C544 C545 -52.8(8) . . . . ?
C536 N531 C544 C545 -178.1(9) . . . . ?
N531 C544 C545 C546 -171.4(6) . . . . ?
C544 C545 C546 C547 79.8(9) . . . . ?
C557 N548 C549 C550 -170.6(7) . . . . ?
C561 N548 C549 C550 64.1(8) . . . . ?
C553 N548 C549 C550 -52.5(8) . . . . ?
N548 C549 C550 C551 -168.8(8) . . . . ?
C549 C550 C551 C552 81.5(14) . . . . ?
C557 N548 C553 C554 48.5(9) . . . . ?
C561 N548 C553 C554 179.7(6) . . . . ?
C549 N548 C553 C554 -61.4(8) . . . . ?
N548 C553 C554 C555 167.1(7) . . . . ?
C553 C554 C555 C556 -79.8(10) . . . . ?
C561 N548 C557 C558 -62.2(9) . . . . ?
C553 N548 C557 C558 62.6(9) . . . . ?
C549 N548 C557 C558 178.4(7) . . . . ?
N548 C557 C558 C559 167.6(8) . . . . ?
C557 C558 C559 C560 -82.5(12) . . . . ?
C557 N548 C561 C562 -50.3(9) . . . . ?
C553 N548 C561 C562 -178.0(7) . . . . ?
C549 N548 C561 C562 63.6(8) . . . . ?
N548 C561 C562 C563 -172.8(9) . . . . ?
C561 C562 C563 C564 -35.9(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3O O14 0.84 1.71 2.534(4) 164.5 .
O6 H6O O10 0.84 1.70 2.533(4) 170.0 .
O9 H9O O7 0.84 1.69 2.525(4) 170.5 .
O15 H15O O2 0.84 1.71 2.511(4) 159.0 .
O17 H17O O29 0.84 1.75 2.560(5) 160.6 .
O20 H20O O25 0.84 1.77 2.592(6) 167.2 .
O21B H21P O24B 0.84 1.76 2.570(17) 161.7 .
O24 H24O O21 0.84 1.80 2.556(7) 148.1 .
O25B H25P O20B 0.84 1.70 2.508(17) 159.7 .
O30 H30O O18 0.84 1.70 2.529(4) 167.7 .
O32 H32O O44 0.84 1.82 2.631(7) 161.1 .
O37 H37O O40 0.84 1.74 2.558(4) 162.8 .
O39 H39O O36 0.84 1.86 2.669(6) 162.6 .
O39 H39O O36B 0.84 1.76 2.504(8) 146.8 .
O45 H45 O33 0.84 1.74 2.527(4) 154.1 .
N12 H12 O1 0.88 1.92 2.778(5) 164.1 .
N27 H27 O5 0.88 1.97 2.845(5) 174.1 .
N42 H42 O8 0.88 1.89 2.759(4) 168.5 .
N57 H57 O12 0.88 1.92 2.792(6) 172.8 .
N72 H72 O5 0.88 1.97 2.801(5) 157.3 .
N87 H87 O1 0.88 2.04 2.803(5) 144.2 .
N87 H87 O3 0.88 2.57 3.369(5) 151.7 .
N102 H102 O12 0.88 1.94 2.733(6) 148.8 .
N117 H117 O8 0.88 1.90 2.752(5) 161.7 .
N117 H117 O9 0.88 2.63 3.300(5) 133.8 .
N132 H132 O16 0.88 1.91 2.777(4) 169.9 .
N147 H147 O22 0.88 1.92 2.784(7) 166.7 .
N147 H147 O22B 0.88 2.27 3.025(14) 143.4 .
N162 H162 O23 0.88 2.06 2.921(7) 165.1 .
N162 H162 O23B 0.88 1.61 2.461(12) 162.2 .
N177 H177 O27 0.88 1.87 2.751(5) 178.7 .
N192 H192 O22 0.88 2.10 2.964(6) 167.2 .
N207 H207 O16 0.88 1.90 2.770(5) 169.1 .
N222 H222 O27 0.88 1.86 2.740(5) 172.9 .
N237 H237 O23 0.88 1.99 2.862(7) 174.3 .
N237 H237 O24 0.88 2.52 3.055(7) 120.0 .
N237 H237 O23B 0.88 2.64 3.459(14) 155.0 .
N237 H237 O24B 0.88 2.12 2.831(13) 136.9 .
N252 H252 O31 0.88 1.89 2.749(9) 165.4 .
N267 H267 O36 0.88 2.04 2.896(7) 163.7 .
N282 H282 O38 0.88 1.94 2.819(4) 176.1 .
N297 H297 O44 0.88 2.01 2.888(6) 176.9 .
N297 H297 O42B 0.88 2.26 2.884(11) 127.8 .
N297 H297 O44B 0.88 2.41 3.242(10) 158.2 .
N312 H312 O35 0.88 2.11 2.982(6) 169.5 .
N312 H312 O35B 0.88 1.81 2.671(7) 165.1 .
N327 H327 O31 0.88 1.96 2.840(13) 178.6 .
N342 H342 O42 0.88 2.04 2.911(6) 168.4 .
N342 H342 O42B 0.88 1.85 2.703(8) 164.1 .
N357 H357 O38 0.88 2.02 2.893(5) 174.4 .

_refine_diff_density_max         1.967
_refine_diff_density_min         -2.065
_refine_diff_density_rms         0.111



# start Validation Reply Form
_vrf_DIFMN02_2-rac-2_DHPP-2      
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: There are some drawbacks in the data and disorder we could not
resolve or explain. This problem appears as differences in residual electron
densities.
;
_vrf_PLAT084_2-rac-2_DHPP-2      
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: Weight parameters were not refined. The default weighting scheme
shows smaller parameter values.
;
_vrf_PLAT097_2-rac-2_DHPP-2      
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.97 eA-3  
RESPONSE: There are some drawbacks in the data and disorder we could not
resolve or explain. This problem appears as differences in residual electron
densities.
;
_vrf_PLAT098_2-rac-2_DHPP-2      
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -2.07 eA-3  
RESPONSE: There are some drawbacks in the data and disorder we could not
resolve or explain. This problem appears as differences in residual electron
densities.
;
_vrf_PLAT213_2-rac-2_DHPP-2      
;
PROBLEM: Atom C263            has ADP max/min Ratio .....        4.1 prolat
RESPONSE: The disorder and oddities in the data resulted strange ADP values for
some atoms.
;
_vrf_PLAT306_2-rac-2_DHPP-2      
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O589 Check 
RESPONSE: The hydrogen positions were not found for water molecules from
electron density maps.
;
_vrf_PLAT340_2-rac-2_DHPP-2      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01118 Ang.  
RESPONSE: The disorder in the structure lead also deviating s.u. values for
bond distances. 
;
_vrf_PLAT410_2-rac-2_DHPP-2      
;
PROBLEM: Short Intra H...H Contact   H53G   ..  H53X    .       1.83 Ang.  
RESPONSE: It was hard to refine the H-atoms for disordered moieties in this
very large data such way that they do not end up too close to each other. We
were able to solve many such problems but unfortunately not all.
;
_vrf_PLAT413_2-rac-2_DHPP-2      
;
PROBLEM: Short Inter XH3 .. XHn     H46N   ..  H42Z    ..       1.94 Ang.  
RESPONSE: It was hard to refine the H-atoms for disordered moieties in this
very large data such way that they do not end up too close to each other. We
were able to solve many such problems but unfortunately not all.
;
_vrf_PLAT430_2-rac-2_DHPP-2      
;
PROBLEM: Short Inter D...A Contact  S8     ..  O32C    ..       2.90 Ang.  
RESPONSE: The disorder or unobserved hydrogen bonding due to missing hydrogens
from water molecules are the reasons for this problem. 
;
_vrf_PLAT910_2-rac-2_DHPP-2      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          21 Note  
RESPONSE: The unit cell is rather large. It is hard to avoid this problem using
reasonable beam stop settings.
;
_vrf_PLAT934_2-rac-2_DHPP-2      
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          5 Check 
RESPONSE: There are already 45 omitted reflections in the least-squares
refinement. Removal of additional reflections seemed to be irrational, because
there will be more outliers appearing all the time. The unrefined weighting
scheme is probably one reason for this problem.
;
# end Validation Reply Form

