# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_120207r

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C51 H49 Cl3 N2 O2'
_chemical_formula_moiety         'C51 H49 Cl3 N2 O2'
_chemical_formula_weight         828.32
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.1583(18)
_cell_length_b                   28.871(5)
_cell_length_c                   14.242(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.651(3)
_cell_angle_gamma                90.0000
_cell_volume                     4573.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8683
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744.00
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.988

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            27807
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             8591
_reflns_number_gt                6235
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1139
_refine_ls_wR_factor_ref         0.3462
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8589
_refine_ls_number_parameters     521
_refine_ls_goodness_of_fit_ref   1.341
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.970
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.9679(8) 0.7749(3) 0.1221(10) 0.532(7) Uani 1.0 4 d . . .
Cl2 Cl 1.2053(8) 0.7767(4) 0.1590(10) 0.544(7) Uani 1.0 4 d . . .
Cl3 Cl 1.1228(13) 0.7045(5) 0.0920(10) 0.360(6) Uiso 0.5000 4 d . . .
Cl4 Cl 1.0529(16) 0.7035(6) 0.1994(11) 0.428(8) Uiso 0.5000 4 d . . .
O1 O 0.33167(19) 0.46802(6) -0.38570(15) 0.0423(6) Uani 1.0 4 d . . .
O2 O 0.49299(19) 0.46328(6) 0.10684(13) 0.0381(6) Uani 1.0 4 d . . .
N1 N 0.2768(2) 0.39257(7) -0.40069(14) 0.0271(6) Uani 1.0 4 d . . .
N2 N 0.5460(2) 0.38762(7) 0.12300(14) 0.0268(6) Uani 1.0 4 d . . .
C1 C 0.3587(3) 0.13017(8) -0.17962(17) 0.0268(6) Uani 1.0 4 d . . .
C2 C 0.3113(3) 0.08900(8) -0.21830(18) 0.0299(6) Uani 1.0 4 d . . .
C3 C 0.3540(3) 0.04658(9) -0.18514(19) 0.0349(7) Uani 1.0 4 d . . .
C4 C 0.4441(3) 0.04441(9) -0.11287(19) 0.0351(7) Uani 1.0 4 d . . .
C5 C 0.4923(3) 0.08491(9) -0.07311(19) 0.0330(7) Uani 1.0 4 d . . .
C6 C 0.4518(3) 0.12817(8) -0.10574(17) 0.0276(6) Uani 1.0 4 d . . .
C7 C 0.3181(3) 0.17420(9) -0.21528(18) 0.0313(7) Uani 1.0 4 d . . .
C8 C 0.2927(3) 0.21178(9) -0.24719(18) 0.0329(7) Uani 1.0 4 d . . .
C9 C 0.2781(3) 0.25765(9) -0.28554(18) 0.0296(6) Uani 1.0 4 d . . .
C10 C 0.2846(3) 0.29657(9) -0.22693(18) 0.0295(6) Uani 1.0 4 d . . .
C11 C 0.2817(3) 0.34054(8) -0.26475(18) 0.0286(6) Uani 1.0 4 d . . .
C12 C 0.2743(3) 0.34701(8) -0.36150(17) 0.0248(6) Uani 1.0 4 d . . .
C13 C 0.2634(3) 0.30880(9) -0.42097(18) 0.0291(6) Uani 1.0 4 d . . .
C14 C 0.2643(3) 0.26424(9) -0.38314(18) 0.0325(7) Uani 1.0 4 d . . .
C15 C 0.3525(3) 0.42745(9) -0.36564(18) 0.0298(6) Uani 1.0 4 d . . .
C16 C 0.4651(3) 0.41483(8) -0.30600(17) 0.0285(6) Uani 1.0 4 d . . .
C17 C 0.5346(3) 0.37628(9) -0.32357(18) 0.0320(7) Uani 1.0 4 d . . .
C18 C 0.6422(3) 0.36839(10) -0.26970(19) 0.0352(7) Uani 1.0 4 d . . .
C19 C 0.6783(3) 0.39855(10) -0.19677(19) 0.0365(7) Uani 1.0 4 d . . .
C20 C 0.6100(3) 0.43710(10) -0.17986(19) 0.0384(8) Uani 1.0 4 d . . .
C21 C 0.5042(3) 0.44534(9) -0.23471(18) 0.0315(7) Uani 1.0 4 d . . .
C22 C 0.1802(3) 0.40477(9) -0.47352(17) 0.0291(6) Uani 1.0 4 d . . .
C23 C 0.0559(3) 0.40533(9) -0.43644(17) 0.0289(6) Uani 1.0 4 d . . .
C24 C 0.0430(3) 0.44226(11) -0.3618(2) 0.0420(8) Uani 1.0 4 d . . .
C25 C -0.0841(3) 0.44263(13) -0.3289(3) 0.0522(9) Uani 1.0 4 d . . .
C26 C -0.1784(3) 0.44949(12) -0.4104(3) 0.0493(9) Uani 1.0 4 d . . .
C27 C -0.1666(3) 0.41304(14) -0.4863(3) 0.0552(10) Uani 1.0 4 d . . .
C28 C -0.0398(3) 0.41221(12) -0.5183(2) 0.0447(8) Uani 1.0 4 d . . .
C29 C 0.4991(3) 0.17042(9) -0.06592(18) 0.0306(7) Uani 1.0 4 d . . .
C30 C 0.5275(3) 0.20755(9) -0.03318(19) 0.0321(7) Uani 1.0 4 d . . .
C31 C 0.5454(3) 0.25288(9) 0.00665(18) 0.0292(6) Uani 1.0 4 d . . .
C32 C 0.5414(3) 0.29184(9) -0.05191(18) 0.0291(6) Uani 1.0 4 d . . .
C33 C 0.5445(3) 0.33598(9) -0.01351(18) 0.0292(6) Uani 1.0 4 d . . .
C34 C 0.5492(3) 0.34227(8) 0.08306(17) 0.0262(6) Uani 1.0 4 d . . .
C35 C 0.5573(3) 0.30369(9) 0.14233(17) 0.0303(6) Uani 1.0 4 d . . .
C36 C 0.5561(3) 0.25960(9) 0.10379(19) 0.0324(7) Uani 1.0 4 d . . .
C37 C 0.4717(3) 0.42256(9) 0.08727(17) 0.0284(6) Uani 1.0 4 d . . .
C38 C 0.3602(3) 0.41038(8) 0.02676(17) 0.0283(6) Uani 1.0 4 d . . .
C39 C 0.2897(3) 0.37191(9) 0.04268(19) 0.0321(7) Uani 1.0 4 d . . .
C40 C 0.1823(3) 0.36489(10) -0.01109(19) 0.0373(7) Uani 1.0 4 d . . .
C41 C 0.1461(3) 0.39597(11) -0.08205(19) 0.0383(7) Uani 1.0 4 d . . .
C42 C 0.2149(3) 0.43422(10) -0.0976(2) 0.0416(8) Uani 1.0 4 d . . .
C43 C 0.3215(3) 0.44176(9) -0.04317(18) 0.0337(7) Uani 1.0 4 d . . .
C44 C 0.6426(3) 0.39971(9) 0.19587(18) 0.0302(6) Uani 1.0 4 d . . .
C45 C 0.7676(3) 0.40015(10) 0.15982(17) 0.0319(7) Uani 1.0 4 d . . .
C46 C 0.7764(3) 0.43278(12) 0.0775(2) 0.0427(8) Uani 1.0 4 d . . .
C47 C 0.9030(3) 0.43443(13) 0.0455(3) 0.0522(9) Uani 1.0 4 d . . .
C48 C 0.9947(4) 0.44745(14) 0.1267(3) 0.0562(10) Uani 1.0 4 d . . .
C49 C 0.9880(4) 0.41504(16) 0.2094(3) 0.0638(11) Uani 1.0 4 d . . .
C50 C 0.8603(3) 0.41353(14) 0.2404(3) 0.0529(10) Uani 1.0 4 d . . .
C51 C 1.101(3) 0.7631(9) 0.0746(17) 0.208(9) Uiso 0.5000 4 d . . .
C52 C 1.079(4) 0.7634(10) 0.200(2) 0.244(12) Uiso 0.5000 4 d . . .
H2 H 0.2492 0.0901 -0.2679 0.0359 Uiso 1.0 4 calc R . .
H3 H 0.3211 0.0188 -0.2122 0.0418 Uiso 1.0 4 calc R . .
H4 H 0.4732 0.0152 -0.0904 0.0421 Uiso 1.0 4 calc R . .
H5 H 0.5537 0.0831 -0.0230 0.0396 Uiso 1.0 4 calc R . .
H10 H 0.2910 0.2927 -0.1605 0.0354 Uiso 1.0 4 calc R . .
H11 H 0.2849 0.3667 -0.2241 0.0343 Uiso 1.0 4 calc R . .
H13 H 0.2553 0.3130 -0.4873 0.0349 Uiso 1.0 4 calc R . .
H14 H 0.2556 0.2382 -0.4239 0.0391 Uiso 1.0 4 calc R . .
H17 H 0.5086 0.3553 -0.3725 0.0384 Uiso 1.0 4 calc R . .
H18 H 0.6908 0.3425 -0.2827 0.0422 Uiso 1.0 4 calc R . .
H19 H 0.7502 0.3926 -0.1584 0.0438 Uiso 1.0 4 calc R . .
H20 H 0.6357 0.4579 -0.1306 0.0461 Uiso 1.0 4 calc R . .
H21 H 0.4578 0.4721 -0.2235 0.0379 Uiso 1.0 4 calc R . .
H22A H 0.1804 0.3822 -0.5258 0.0349 Uiso 1.0 4 calc R . .
H22B H 0.1972 0.4357 -0.4992 0.0349 Uiso 1.0 4 calc R . .
H23 H 0.0421 0.3745 -0.4074 0.0347 Uiso 1.0 4 calc R . .
H24A H 0.0611 0.4730 -0.3880 0.0503 Uiso 1.0 4 calc R . .
H24B H 0.1017 0.4363 -0.3073 0.0503 Uiso 1.0 4 calc R . .
H25A H -0.0991 0.4129 -0.2971 0.0627 Uiso 1.0 4 calc R . .
H25B H -0.0906 0.4679 -0.2825 0.0627 Uiso 1.0 4 calc R . .
H26A H -0.1693 0.4807 -0.4377 0.0592 Uiso 1.0 4 calc R . .
H26B H -0.2595 0.4476 -0.3871 0.0592 Uiso 1.0 4 calc R . .
H27A H -0.1863 0.3822 -0.4613 0.0663 Uiso 1.0 4 calc R . .
H27B H -0.2247 0.4198 -0.5408 0.0663 Uiso 1.0 4 calc R . .
H28A H -0.0243 0.4417 -0.5505 0.0537 Uiso 1.0 4 calc R . .
H28B H -0.0336 0.3868 -0.5644 0.0537 Uiso 1.0 4 calc R . .
H32 H 0.5366 0.2880 -0.1184 0.0349 Uiso 1.0 4 calc R . .
H33 H 0.5435 0.3622 -0.0539 0.0350 Uiso 1.0 4 calc R . .
H35 H 0.5635 0.3076 0.2088 0.0364 Uiso 1.0 4 calc R . .
H36 H 0.5628 0.2335 0.1444 0.0389 Uiso 1.0 4 calc R . .
H39 H 0.3153 0.3504 0.0906 0.0385 Uiso 1.0 4 calc R . .
H40 H 0.1335 0.3389 0.0006 0.0447 Uiso 1.0 4 calc R . .
H41 H 0.0734 0.3908 -0.1201 0.0460 Uiso 1.0 4 calc R . .
H42 H 0.1891 0.4556 -0.1458 0.0499 Uiso 1.0 4 calc R . .
H43 H 0.3684 0.4685 -0.0537 0.0405 Uiso 1.0 4 calc R . .
H44A H 0.6418 0.3771 0.2482 0.0363 Uiso 1.0 4 calc R . .
H44B H 0.6257 0.4307 0.2215 0.0363 Uiso 1.0 4 calc R . .
H45 H 0.7864 0.3681 0.1387 0.0382 Uiso 1.0 4 calc R . .
H46A H 0.7524 0.4643 0.0961 0.0513 Uiso 1.0 4 calc R . .
H46B H 0.7199 0.4226 0.0244 0.0513 Uiso 1.0 4 calc R . .
H47A H 0.9238 0.4038 0.0203 0.0626 Uiso 1.0 4 calc R . .
H47B H 0.9061 0.4574 -0.0058 0.0626 Uiso 1.0 4 calc R . .
H48A H 0.9794 0.4795 0.1470 0.0675 Uiso 1.0 4 calc R . .
H48B H 1.0766 0.4463 0.1047 0.0675 Uiso 1.0 4 calc R . .
H49A H 1.0440 0.4257 0.2624 0.0766 Uiso 1.0 4 calc R . .
H49B H 1.0127 0.3835 0.1914 0.0766 Uiso 1.0 4 calc R . .
H50A H 0.8395 0.4443 0.2649 0.0635 Uiso 1.0 4 calc R . .
H50B H 0.8570 0.3908 0.2922 0.0635 Uiso 1.0 4 calc R . .
H51 H 1.1110 0.7755 0.0102 0.2494 Uiso 0.5000 4 calc R . .
H52 H 1.0691 0.7780 0.2622 0.2934 Uiso 0.5000 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SAPI91 (Fan Hai-Fu, 1991)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 Cl4 2.49(2) yes . .
Cl1 C51 1.71(4) yes . .
Cl1 C52 1.63(4) yes . .
Cl2 Cl3 2.442(17) yes . .
Cl2 C51 1.65(3) yes . .
Cl2 C52 1.61(5) yes . .
Cl3 Cl4 1.77(3) yes . .
Cl3 C51 1.72(3) yes . .
Cl4 C52 1.75(4) yes . .
O1 C15 1.223(4) yes . .
O2 C37 1.227(4) yes . .
N1 C12 1.430(3) yes . .
N1 C15 1.381(4) yes . .
N1 C22 1.477(4) yes . .
N2 C34 1.429(3) yes . .
N2 C37 1.377(4) yes . .
N2 C44 1.476(4) yes . .
C1 C2 1.396(4) yes . .
C1 C6 1.419(4) yes . .
C1 C7 1.429(4) yes . .
C2 C3 1.383(4) yes . .
C3 C4 1.381(4) yes . .
C4 C5 1.388(4) yes . .
C5 C6 1.395(4) yes . .
C6 C29 1.428(4) yes . .
C7 C8 1.201(4) yes . .
C8 C9 1.437(4) yes . .
C9 C10 1.398(4) yes . .
C9 C14 1.399(4) yes . .
C10 C11 1.378(4) yes . .
C11 C12 1.386(4) yes . .
C12 C13 1.390(4) yes . .
C13 C14 1.394(4) yes . .
C15 C16 1.503(4) yes . .
C16 C17 1.391(4) yes . .
C16 C21 1.388(4) yes . .
C17 C18 1.390(4) yes . .
C18 C19 1.390(4) yes . .
C19 C20 1.381(5) yes . .
C20 C21 1.383(4) yes . .
C22 C23 1.524(4) yes . .
C23 C24 1.521(4) yes . .
C23 C28 1.529(4) yes . .
C24 C25 1.529(5) yes . .
C25 C26 1.516(5) yes . .
C26 C27 1.522(5) yes . .
C27 C28 1.522(5) yes . .
C29 C30 1.201(4) yes . .
C30 C31 1.434(4) yes . .
C31 C32 1.399(4) yes . .
C31 C36 1.393(4) yes . .
C32 C33 1.386(4) yes . .
C33 C34 1.384(4) yes . .
C34 C35 1.396(4) yes . .
C35 C36 1.386(4) yes . .
C37 C38 1.497(4) yes . .
C38 C39 1.391(4) yes . .
C38 C43 1.389(4) yes . .
C39 C40 1.384(4) yes . .
C40 C41 1.387(4) yes . .
C41 C42 1.373(5) yes . .
C42 C43 1.384(5) yes . .
C44 C45 1.525(4) yes . .
C45 C46 1.513(5) yes . .
C45 C50 1.531(4) yes . .
C46 C47 1.520(5) yes . .
C47 C48 1.528(5) yes . .
C48 C49 1.511(6) yes . .
C49 C50 1.526(5) yes . .
C51 C52 1.82(4) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23 1.000 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C26 H26A 0.990 no . .
C26 H26B 0.990 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44A 0.990 no . .
C44 H44B 0.990 no . .
C45 H45 1.000 no . .
C46 H46A 0.990 no . .
C46 H46B 0.990 no . .
C47 H47A 0.990 no . .
C47 H47B 0.990 no . .
C48 H48A 0.990 no . .
C48 H48B 0.990 no . .
C49 H49A 0.990 no . .
C49 H49B 0.990 no . .
C50 H50A 0.990 no . .
C50 H50B 0.990 no . .
C51 H51 1.000 no . .
C52 H52 1.000 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl4 Cl1 C51 72.5(10) yes . . .
Cl4 Cl1 C52 44.7(12) yes . . .
C51 Cl1 C52 65.8(16) yes . . .
Cl3 Cl2 C51 44.9(10) yes . . .
Cl3 Cl2 C52 67.9(12) yes . . .
C51 Cl2 C52 67.6(15) yes . . .
Cl2 Cl3 Cl4 81.7(8) yes . . .
Cl2 Cl3 C51 42.5(10) yes . . .
Cl4 Cl3 C51 94.2(13) yes . . .
Cl1 Cl4 Cl3 77.5(8) yes . . .
Cl1 Cl4 C52 40.7(13) yes . . .
Cl3 Cl4 C52 84.3(14) yes . . .
C12 N1 C15 124.1(2) yes . . .
C12 N1 C22 117.2(2) yes . . .
C15 N1 C22 118.0(2) yes . . .
C34 N2 C37 123.9(2) yes . . .
C34 N2 C44 117.2(2) yes . . .
C37 N2 C44 118.0(2) yes . . .
C2 C1 C6 119.3(3) yes . . .
C2 C1 C7 121.2(3) yes . . .
C6 C1 C7 119.5(3) yes . . .
C1 C2 C3 120.7(3) yes . . .
C2 C3 C4 120.3(3) yes . . .
C3 C4 C5 120.0(3) yes . . .
C4 C5 C6 120.9(3) yes . . .
C1 C6 C5 118.8(3) yes . . .
C1 C6 C29 119.0(3) yes . . .
C5 C6 C29 122.2(3) yes . . .
C1 C7 C8 175.0(4) yes . . .
C7 C8 C9 172.9(4) yes . . .
C8 C9 C10 121.0(3) yes . . .
C8 C9 C14 120.2(3) yes . . .
C10 C9 C14 118.7(3) yes . . .
C9 C10 C11 120.6(3) yes . . .
C10 C11 C12 120.7(3) yes . . .
N1 C12 C11 120.7(2) yes . . .
N1 C12 C13 119.7(3) yes . . .
C11 C12 C13 119.6(3) yes . . .
C12 C13 C14 119.9(3) yes . . .
C9 C14 C13 120.4(3) yes . . .
O1 C15 N1 121.0(3) yes . . .
O1 C15 C16 119.9(3) yes . . .
N1 C15 C16 119.1(3) yes . . .
C15 C16 C17 123.0(3) yes . . .
C15 C16 C21 117.3(3) yes . . .
C17 C16 C21 119.5(3) yes . . .
C16 C17 C18 120.1(3) yes . . .
C17 C18 C19 119.6(3) yes . . .
C18 C19 C20 120.3(3) yes . . .
C19 C20 C21 119.9(3) yes . . .
C16 C21 C20 120.5(3) yes . . .
N1 C22 C23 113.1(2) yes . . .
C22 C23 C24 113.0(3) yes . . .
C22 C23 C28 109.7(3) yes . . .
C24 C23 C28 110.0(3) yes . . .
C23 C24 C25 111.2(3) yes . . .
C24 C25 C26 111.7(3) yes . . .
C25 C26 C27 111.0(3) yes . . .
C26 C27 C28 111.1(3) yes . . .
C23 C28 C27 112.5(3) yes . . .
C6 C29 C30 173.5(3) yes . . .
C29 C30 C31 172.8(3) yes . . .
C30 C31 C32 120.1(3) yes . . .
C30 C31 C36 121.2(3) yes . . .
C32 C31 C36 118.4(3) yes . . .
C31 C32 C33 120.4(3) yes . . .
C32 C33 C34 120.7(3) yes . . .
N2 C34 C33 121.0(3) yes . . .
N2 C34 C35 119.5(3) yes . . .
C33 C34 C35 119.4(3) yes . . .
C34 C35 C36 119.7(3) yes . . .
C31 C36 C35 121.2(3) yes . . .
O2 C37 N2 121.2(3) yes . . .
O2 C37 C38 119.5(3) yes . . .
N2 C37 C38 119.2(3) yes . . .
C37 C38 C39 123.3(3) yes . . .
C37 C38 C43 117.1(3) yes . . .
C39 C38 C43 119.4(3) yes . . .
C38 C39 C40 120.2(3) yes . . .
C39 C40 C41 119.8(3) yes . . .
C40 C41 C42 120.3(3) yes . . .
C41 C42 C43 120.2(3) yes . . .
C38 C43 C42 120.2(3) yes . . .
N2 C44 C45 113.6(2) yes . . .
C44 C45 C46 112.6(3) yes . . .
C44 C45 C50 109.3(3) yes . . .
C46 C45 C50 109.9(3) yes . . .
C45 C46 C47 111.9(3) yes . . .
C46 C47 C48 111.2(3) yes . . .
C47 C48 C49 111.4(4) yes . . .
C48 C49 C50 110.5(3) yes . . .
C45 C50 C49 112.4(3) yes . . .
Cl1 C51 Cl2 104.4(15) yes . . .
Cl1 C51 Cl3 104.8(16) yes . . .
Cl1 C51 C52 54.8(17) yes . . .
Cl2 C51 Cl3 92.6(14) yes . . .
Cl2 C51 C52 55.1(16) yes . . .
Cl3 C51 C52 83.8(15) yes . . .
Cl1 C52 Cl2 110.4(19) yes . . .
Cl1 C52 Cl4 94.6(19) yes . . .
Cl1 C52 C51 59.4(15) yes . . .
Cl2 C52 Cl4 113(3) yes . . .
Cl2 C52 C51 57.3(16) yes . . .
Cl4 C52 C51 91.7(17) yes . . .
C1 C2 H2 119.638 no . . .
C3 C2 H2 119.646 no . . .
C2 C3 H3 119.855 no . . .
C4 C3 H3 119.868 no . . .
C3 C4 H4 119.993 no . . .
C5 C4 H4 119.985 no . . .
C4 C5 H5 119.542 no . . .
C6 C5 H5 119.534 no . . .
C9 C10 H10 119.726 no . . .
C11 C10 H10 119.715 no . . .
C10 C11 H11 119.653 no . . .
C12 C11 H11 119.675 no . . .
C12 C13 H13 120.030 no . . .
C14 C13 H13 120.025 no . . .
C9 C14 H14 119.798 no . . .
C13 C14 H14 119.796 no . . .
C16 C17 H17 119.961 no . . .
C18 C17 H17 119.960 no . . .
C17 C18 H18 120.178 no . . .
C19 C18 H18 120.181 no . . .
C18 C19 H19 119.819 no . . .
C20 C19 H19 119.838 no . . .
C19 C20 H20 120.063 no . . .
C21 C20 H20 120.068 no . . .
C16 C21 H21 119.747 no . . .
C20 C21 H21 119.754 no . . .
N1 C22 H22A 108.964 no . . .
N1 C22 H22B 108.965 no . . .
C23 C22 H22A 108.952 no . . .
C23 C22 H22B 108.968 no . . .
H22A C22 H22B 107.767 no . . .
C22 C23 H23 108.017 no . . .
C24 C23 H23 108.022 no . . .
C28 C23 H23 108.021 no . . .
C23 C24 H24A 109.390 no . . .
C23 C24 H24B 109.399 no . . .
C25 C24 H24A 109.371 no . . .
C25 C24 H24B 109.397 no . . .
H24A C24 H24B 108.000 no . . .
C24 C25 H25A 109.262 no . . .
C24 C25 H25B 109.284 no . . .
C26 C25 H25A 109.275 no . . .
C26 C25 H25B 109.295 no . . .
H25A C25 H25B 107.932 no . . .
C25 C26 H26A 109.424 no . . .
C25 C26 H26B 109.436 no . . .
C27 C26 H26A 109.434 no . . .
C27 C26 H26B 109.447 no . . .
H26A C26 H26B 108.021 no . . .
C26 C27 H27A 109.409 no . . .
C26 C27 H27B 109.419 no . . .
C28 C27 H27A 109.408 no . . .
C28 C27 H27B 109.411 no . . .
H27A C27 H27B 108.028 no . . .
C23 C28 H28A 109.108 no . . .
C23 C28 H28B 109.105 no . . .
C27 C28 H28A 109.103 no . . .
C27 C28 H28B 109.105 no . . .
H28A C28 H28B 107.838 no . . .
C31 C32 H32 119.827 no . . .
C33 C32 H32 119.811 no . . .
C32 C33 H33 119.658 no . . .
C34 C33 H33 119.650 no . . .
C34 C35 H35 120.142 no . . .
C36 C35 H35 120.171 no . . .
C31 C36 H36 119.369 no . . .
C35 C36 H36 119.383 no . . .
C38 C39 H39 119.890 no . . .
C40 C39 H39 119.901 no . . .
C39 C40 H40 120.117 no . . .
C41 C40 H40 120.126 no . . .
C40 C41 H41 119.860 no . . .
C42 C41 H41 119.849 no . . .
C41 C42 H42 119.897 no . . .
C43 C42 H42 119.907 no . . .
C38 C43 H43 119.926 no . . .
C42 C43 H43 119.920 no . . .
N2 C44 H44A 108.842 no . . .
N2 C44 H44B 108.853 no . . .
C45 C44 H44A 108.836 no . . .
C45 C44 H44B 108.836 no . . .
H44A C44 H44B 107.694 no . . .
C44 C45 H45 108.284 no . . .
C46 C45 H45 108.285 no . . .
C50 C45 H45 108.280 no . . .
C45 C46 H46A 109.236 no . . .
C45 C46 H46B 109.237 no . . .
C47 C46 H46A 109.236 no . . .
C47 C46 H46B 109.236 no . . .
H46A C46 H46B 107.922 no . . .
C46 C47 H47A 109.386 no . . .
C46 C47 H47B 109.389 no . . .
C48 C47 H47A 109.390 no . . .
C48 C47 H47B 109.389 no . . .
H47A C47 H47B 108.002 no . . .
C47 C48 H48A 109.346 no . . .
C47 C48 H48B 109.340 no . . .
C49 C48 H48A 109.345 no . . .
C49 C48 H48B 109.339 no . . .
H48A C48 H48B 107.994 no . . .
C48 C49 H49A 109.545 no . . .
C48 C49 H49B 109.556 no . . .
C50 C49 H49A 109.555 no . . .
C50 C49 H49B 109.549 no . . .
H49A C49 H49B 108.104 no . . .
C45 C50 H50A 109.122 no . . .
C45 C50 H50B 109.141 no . . .
C49 C50 H50A 109.129 no . . .
C49 C50 H50B 109.132 no . . .
H50A C50 H50B 107.861 no . . .
Cl1 C51 H51 117.199 no . . .
Cl2 C51 H51 117.198 no . . .
Cl3 C51 H51 117.202 no . . .
C52 C51 H51 158.764 no . . .
Cl1 C52 H52 112.631 no . . .
Cl2 C52 H52 112.623 no . . .
Cl4 C52 H52 112.641 no . . .
C51 C52 H52 155.419 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl4 Cl1 C51 Cl2 -72.9(12) no . . . .
Cl4 Cl1 C51 Cl3 23.8(10) no . . . .
Cl4 Cl1 C51 C52 -47.5(5) no . . . .
C51 Cl1 Cl4 Cl3 -22.8(10) no . . . .
C51 Cl1 Cl4 C52 73.0(10) no . . . .
Cl4 Cl1 C52 Cl2 116(3) no . . . .
Cl4 Cl1 C52 Cl4 0.0(6) no . . . .
Cl4 Cl1 C52 C51 89.2(15) no . . . .
C52 Cl1 Cl4 Cl3 -96(2) no . . . .
C52 Cl1 Cl4 C52 0.0(19) no . . . .
C51 Cl1 C52 Cl2 27.1(15) no . . . .
C51 Cl1 C52 Cl4 -89.2(17) no . . . .
C51 Cl1 C52 C51 0.0(10) no . . . .
C52 Cl1 C51 Cl2 -25.4(15) no . . . .
C52 Cl1 C51 Cl3 71.3(16) no . . . .
C52 Cl1 C51 C52 0.0(12) no . . . .
Cl3 Cl2 C51 Cl1 106.0(18) no . . . .
Cl3 Cl2 C51 Cl3 0.0(5) no . . . .
Cl3 Cl2 C51 C52 80.6(12) no . . . .
C51 Cl2 Cl3 Cl4 -105.6(16) no . . . .
C51 Cl2 Cl3 C51 0.0(15) no . . . .
Cl3 Cl2 C52 Cl1 -76.4(15) no . . . .
Cl3 Cl2 C52 Cl4 27.9(13) no . . . .
Cl3 Cl2 C52 C51 -48.7(6) no . . . .
C52 Cl2 Cl3 Cl4 -25.6(13) no . . . .
C52 Cl2 Cl3 C51 79.9(13) no . . . .
C51 Cl2 C52 Cl1 -27.8(15) no . . . .
C51 Cl2 C52 Cl4 76.6(18) no . . . .
C51 Cl2 C52 C51 0.0(10) no . . . .
C52 Cl2 C51 Cl1 25.3(15) no . . . .
C52 Cl2 C51 Cl3 -80.6(16) no . . . .
C52 Cl2 C51 C52 0.0(12) no . . . .
Cl2 Cl3 Cl4 Cl1 62.4(4) no . . . .
Cl2 Cl3 Cl4 C52 21.7(6) no . . . .
Cl2 Cl3 C51 Cl1 -105.6(16) no . . . .
Cl2 Cl3 C51 Cl2 0.0(4) no . . . .
Cl2 Cl3 C51 C52 -54.5(9) no . . . .
Cl4 Cl3 C51 Cl1 -32.7(14) no . . . .
Cl4 Cl3 C51 Cl2 72.9(14) no . . . .
Cl4 Cl3 C51 C52 18.4(12) no . . . .
C51 Cl3 Cl4 Cl1 21.7(11) no . . . .
C51 Cl3 Cl4 C52 -19.0(12) no . . . .
Cl1 Cl4 C52 Cl1 0.0(5) no . . . .
Cl1 Cl4 C52 Cl2 -114(3) no . . . .
Cl1 Cl4 C52 C51 -59.4(12) no . . . .
Cl3 Cl4 C52 Cl1 77.4(15) no . . . .
Cl3 Cl4 C52 Cl2 -36.9(17) no . . . .
Cl3 Cl4 C52 C51 18.0(15) no . . . .
C12 N1 C15 O1 -161.6(3) no . . . .
C12 N1 C15 C16 21.4(4) no . . . .
C15 N1 C12 C11 41.6(4) no . . . .
C15 N1 C12 C13 -138.9(3) no . . . .
C12 N1 C22 C23 64.5(3) no . . . .
C22 N1 C12 C11 -128.7(3) no . . . .
C22 N1 C12 C13 50.8(3) no . . . .
C15 N1 C22 C23 -106.4(3) no . . . .
C22 N1 C15 O1 8.6(4) no . . . .
C22 N1 C15 C16 -168.3(2) no . . . .
C34 N2 C37 O2 -160.4(3) no . . . .
C34 N2 C37 C38 22.2(4) no . . . .
C37 N2 C34 C33 41.7(4) no . . . .
C37 N2 C34 C35 -138.5(3) no . . . .
C34 N2 C44 C45 63.6(3) no . . . .
C44 N2 C34 C33 -127.2(3) no . . . .
C44 N2 C34 C35 52.7(4) no . . . .
C37 N2 C44 C45 -105.9(3) no . . . .
C44 N2 C37 O2 8.3(4) no . . . .
C44 N2 C37 C38 -169.0(2) no . . . .
C2 C1 C6 C5 -0.8(4) no . . . .
C2 C1 C6 C29 -179.5(3) no . . . .
C6 C1 C2 C3 0.2(4) no . . . .
C7 C1 C2 C3 178.0(3) no . . . .
C7 C1 C6 C5 -178.6(3) no . . . .
C7 C1 C6 C29 2.7(4) no . . . .
C1 C2 C3 C4 0.1(5) no . . . .
C2 C3 C4 C5 0.1(5) no . . . .
C3 C4 C5 C6 -0.7(5) no . . . .
C4 C5 C6 C1 1.0(4) no . . . .
C4 C5 C6 C29 179.7(3) no . . . .
C8 C9 C10 C11 173.9(3) no . . . .
C8 C9 C14 C13 -172.9(3) no . . . .
C10 C9 C14 C13 3.2(4) no . . . .
C14 C9 C10 C11 -2.2(4) no . . . .
C9 C10 C11 C12 -1.1(4) no . . . .
C10 C11 C12 N1 -177.1(3) no . . . .
C10 C11 C12 C13 3.3(4) no . . . .
N1 C12 C13 C14 178.2(2) no . . . .
C11 C12 C13 C14 -2.3(4) no . . . .
C12 C13 C14 C9 -1.0(5) no . . . .
O1 C15 C16 C17 -139.2(3) no . . . .
O1 C15 C16 C21 36.1(4) no . . . .
N1 C15 C16 C17 37.7(4) no . . . .
N1 C15 C16 C21 -147.0(3) no . . . .
C15 C16 C17 C18 175.5(3) no . . . .
C15 C16 C21 C20 -177.0(3) no . . . .
C17 C16 C21 C20 -1.5(4) no . . . .
C21 C16 C17 C18 0.3(4) no . . . .
C16 C17 C18 C19 1.6(4) no . . . .
C17 C18 C19 C20 -2.3(5) no . . . .
C18 C19 C20 C21 1.1(5) no . . . .
C19 C20 C21 C16 0.8(5) no . . . .
N1 C22 C23 C24 64.0(3) no . . . .
N1 C22 C23 C28 -172.95(18) no . . . .
C22 C23 C24 C25 178.18(19) no . . . .
C22 C23 C28 C27 179.9(2) no . . . .
C24 C23 C28 C27 -55.3(3) no . . . .
C28 C23 C24 C25 55.3(3) no . . . .
C23 C24 C25 C26 -56.5(4) no . . . .
C24 C25 C26 C27 55.5(4) no . . . .
C25 C26 C27 C28 -54.4(4) no . . . .
C26 C27 C28 C23 55.0(4) no . . . .
C30 C31 C32 C33 172.4(3) no . . . .
C30 C31 C36 C35 -171.3(3) no . . . .
C32 C31 C36 C35 3.0(4) no . . . .
C36 C31 C32 C33 -1.9(4) no . . . .
C31 C32 C33 C34 -1.3(4) no . . . .
C32 C33 C34 N2 -176.7(3) no . . . .
C32 C33 C34 C35 3.4(4) no . . . .
N2 C34 C35 C36 177.8(3) no . . . .
C33 C34 C35 C36 -2.4(4) no . . . .
C34 C35 C36 C31 -0.9(5) no . . . .
O2 C37 C38 C39 -140.3(3) no . . . .
O2 C37 C38 C43 33.9(4) no . . . .
N2 C37 C38 C39 37.1(4) no . . . .
N2 C37 C38 C43 -148.7(3) no . . . .
C37 C38 C39 C40 174.5(3) no . . . .
C37 C38 C43 C42 -175.7(2) no . . . .
C39 C38 C43 C42 -1.3(4) no . . . .
C43 C38 C39 C40 0.4(4) no . . . .
C38 C39 C40 C41 1.1(4) no . . . .
C39 C40 C41 C42 -1.6(5) no . . . .
C40 C41 C42 C43 0.7(5) no . . . .
C41 C42 C43 C38 0.7(5) no . . . .
N2 C44 C45 C46 56.9(3) no . . . .
N2 C44 C45 C50 179.41(18) no . . . .
C44 C45 C46 C47 177.4(2) no . . . .
C44 C45 C50 C49 -179.6(3) no . . . .
C46 C45 C50 C49 -55.5(4) no . . . .
C50 C45 C46 C47 55.2(4) no . . . .
C45 C46 C47 C48 -55.8(4) no . . . .
C46 C47 C48 C49 55.5(4) no . . . .
C47 C48 C49 C50 -55.1(4) no . . . .
C48 C49 C50 C45 55.7(5) no . . . .
Cl1 C51 C52 Cl1 0.0(4) no . . . .
Cl1 C51 C52 Cl2 -149.5(16) no . . . .
Cl1 C51 C52 Cl4 94.4(18) no . . . .
Cl2 C51 C52 Cl1 149.5(16) no . . . .
Cl2 C51 C52 Cl2 0.0(5) no . . . .
Cl2 C51 C52 Cl4 -116(2) no . . . .
Cl3 C51 C52 Cl1 -112.9(15) no . . . .
Cl3 C51 C52 Cl2 97.5(15) no . . . .
Cl3 C51 C52 Cl4 -18.5(17) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C12 3.574(3) no . .
O1 C17 3.550(4) no . .
O1 C21 2.844(4) no . .
O1 C22 2.722(4) no . .
O1 C23 3.592(4) no . .
O1 C24 3.350(4) no . .
O2 C34 3.570(3) no . .
O2 C39 3.550(4) no . .
O2 C43 2.819(4) no . .
O2 C44 2.724(4) no . .
O2 C45 3.592(4) no . .
O2 C46 3.342(4) no . .
N1 C17 3.032(4) no . .
N1 C24 3.067(4) no . .
N2 C39 3.028(4) no . .
N2 C46 3.000(4) no . .
C1 C4 2.792(4) no . .
C1 C30 3.500(4) no . .
C2 C5 2.773(4) no . .
C2 C8 3.573(4) no . .
C3 C6 2.796(4) no . .
C6 C8 3.530(4) no . .
C7 C10 3.555(4) no . .
C7 C14 3.550(4) no . .
C7 C29 2.815(4) no . .
C7 C30 3.483(4) no . .
C8 C29 3.526(4) no . .
C9 C12 2.797(4) no . .
C10 C13 2.777(4) no . .
C11 C14 2.771(4) no . .
C11 C15 3.028(4) no . .
C11 C16 3.054(4) no . .
C11 C17 3.180(4) no . .
C11 C41 3.502(4) no . .
C12 C16 2.953(4) no . .
C12 C17 3.031(4) no . .
C12 C23 3.081(4) no . .
C13 C22 2.998(4) no . .
C15 C23 3.440(4) no . .
C15 C24 3.484(5) no . .
C16 C19 2.775(4) no . .
C17 C20 2.775(4) no . .
C18 C21 2.771(4) no . .
C19 C33 3.596(4) no . .
C21 C43 3.537(4) no . .
C23 C26 2.959(5) no . .
C24 C27 2.942(5) no . .
C25 C28 2.917(5) no . .
C29 C32 3.541(4) no . .
C29 C36 3.553(4) no . .
C31 C34 2.800(4) no . .
C32 C35 2.779(4) no . .
C33 C36 2.763(4) no . .
C33 C37 3.026(4) no . .
C33 C38 3.060(4) no . .
C33 C39 3.190(4) no . .
C33 C44 3.598(4) no . .
C34 C38 2.946(4) no . .
C34 C39 3.029(4) no . .
C34 C45 3.081(4) no . .
C35 C44 3.009(4) no . .
C37 C45 3.440(4) no . .
C37 C46 3.427(5) no . .
C38 C41 2.772(4) no . .
C39 C42 2.766(4) no . .
C40 C43 2.768(4) no . .
C45 C48 2.950(5) no . .
C46 C49 2.939(5) no . .
C47 C50 2.917(5) no . .
Cl1 C8 3.552(11) no . 3_665
O1 C4 3.337(4) no . 2_654
O1 C4 3.582(4) no . 4_554
O2 C3 3.466(4) no . 4_555
O2 C20 3.297(4) no . 3_665
O2 C21 3.204(4) no . 3_665
O2 C43 3.595(4) no . 3_665
C2 C37 3.433(4) no . 4_554
C2 C39 3.576(4) no . 4_554
C3 O2 3.466(4) no . 4_554
C3 C21 3.556(4) no . 2_644
C4 O1 3.337(4) no . 2_644
C4 O1 3.582(4) no . 4_555
C5 C15 3.470(4) no . 4_555
C7 C35 3.539(4) no . 4_554
C8 Cl1 3.552(11) no . 3_665
C8 C35 3.485(5) no . 4_554
C13 C29 3.524(4) no . 4_554
C13 C30 3.496(4) no . 4_554
C14 C36 3.348(5) no . 4_554
C15 C5 3.470(4) no . 4_554
C20 O2 3.297(4) no . 3_665
C21 O2 3.204(4) no . 3_665
C21 C3 3.556(4) no . 2_654
C28 C50 3.526(5) no . 1_454
C29 C13 3.524(4) no . 4_555
C30 C13 3.496(4) no . 4_555
C35 C7 3.539(4) no . 4_555
C35 C8 3.485(5) no . 4_555
C36 C14 3.348(5) no . 4_555
C37 C2 3.433(4) no . 4_555
C39 C2 3.576(4) no . 4_555
C41 C47 3.562(5) no . 1_455
C43 O2 3.595(4) no . 3_665
C47 C41 3.562(5) no . 1_655
C50 C28 3.526(5) no . 1_656
Cl3 H52 3.3118 no . .
Cl4 H51 3.5053 no . .
O1 H21 2.6087 no . .
O1 H22A 3.5253 no . .
O1 H22B 2.3115 no . .
O1 H24A 3.0199 no . .
O1 H24B 3.0222 no . .
O2 H43 2.5820 no . .
O2 H44A 3.5285 no . .
O2 H44B 2.3135 no . .
O2 H46A 2.9115 no . .
O2 H46B 3.1070 no . .
N1 H11 2.6184 no . .
N1 H13 2.6085 no . .
N1 H17 2.7993 no . .
N1 H23 2.6651 no . .
N1 H24A 3.3603 no . .
N1 H24B 2.7570 no . .
N2 H33 2.6221 no . .
N2 H35 2.6120 no . .
N2 H39 2.7939 no . .
N2 H45 2.7317 no . .
N2 H46A 3.2392 no . .
N2 H46B 2.6828 no . .
C1 H3 3.2702 no . .
C1 H5 3.2817 no . .
C2 H4 3.2538 no . .
C3 H5 3.2528 no . .
C4 H2 3.2515 no . .
C5 H3 3.2559 no . .
C6 H2 3.2874 no . .
C6 H4 3.2763 no . .
C7 H2 2.6364 no . .
C7 H10 3.5269 no . .
C7 H14 3.5202 no . .
C8 H2 3.5545 no . .
C8 H10 2.6428 no . .
C8 H14 2.6301 no . .
C9 H11 3.2661 no . .
C9 H13 3.2807 no . .
C10 H14 3.2659 no . .
C10 H32 3.1068 no . .
C11 H13 3.2581 no . .
C11 H17 3.0937 no . .
C11 H23 3.3698 no . .
C11 H24B 3.4416 no . .
C11 H41 3.5394 no . .
C12 H10 3.2566 no . .
C12 H14 3.2668 no . .
C12 H17 2.6421 no . .
C12 H22A 2.6840 no . .
C12 H22B 3.2979 no . .
C12 H23 2.7376 no . .
C12 H24B 3.3450 no . .
C13 H11 3.2560 no . .
C13 H17 3.0754 no . .
C13 H22A 2.7106 no . .
C13 H23 3.1314 no . .
C14 H10 3.2659 no . .
C15 H11 2.8211 no . .
C15 H17 2.7214 no . .
C15 H21 2.5991 no . .
C15 H22A 3.1445 no . .
C15 H22B 2.4793 no . .
C15 H24A 3.4978 no . .
C15 H24B 2.9935 no . .
C16 H11 2.7779 no . .
C16 H18 3.2678 no . .
C16 H20 3.2619 no . .
C17 H11 3.2387 no . .
C17 H19 3.2602 no . .
C17 H21 3.2580 no . .
C18 H20 3.2608 no . .
C18 H32 3.4395 no . .
C18 H33 3.3528 no . .
C19 H17 3.2611 no . .
C19 H21 3.2479 no . .
C19 H33 2.8285 no . .
C19 H46B 3.2220 no . .
C20 H18 3.2601 no . .
C20 H33 2.9433 no . .
C20 H43 3.4794 no . .
C20 H46B 3.0925 no . .
C21 H11 3.3508 no . .
C21 H17 3.2590 no . .
C21 H19 3.2488 no . .
C21 H33 3.5220 no . .
C21 H43 3.1660 no . .
C22 H13 2.7895 no . .
C22 H24A 2.7197 no . .
C22 H24B 2.7455 no . .
C22 H28A 2.6731 no . .
C22 H28B 2.6718 no . .
C23 H13 3.5829 no . .
C23 H25A 2.7451 no . .
C23 H25B 3.3646 no . .
C23 H26A 3.3230 no . .
C23 H27A 2.7787 no . .
C23 H27B 3.3812 no . .
C24 H22A 3.3757 no . .
C24 H22B 2.7151 no . .
C24 H26A 2.7561 no . .
C24 H26B 3.3688 no . .
C24 H27A 3.3125 no . .
C24 H28A 2.7314 no . .
C24 H28B 3.3496 no . .
C24 H42 3.3848 no . .
C25 H23 2.7133 no . .
C25 H27A 2.7480 no . .
C25 H27B 3.3526 no . .
C25 H28A 3.2787 no . .
C26 H23 3.2761 no . .
C26 H24A 2.7513 no . .
C26 H24B 3.3662 no . .
C26 H28A 2.7471 no . .
C26 H28B 3.3573 no . .
C27 H23 2.7390 no . .
C27 H24A 3.2924 no . .
C27 H25A 2.7377 no . .
C27 H25B 3.3534 no . .
C28 H22A 2.6164 no . .
C28 H22B 2.7225 no . .
C28 H24A 2.7312 no . .
C28 H24B 3.3533 no . .
C28 H25A 3.2714 no . .
C28 H26A 2.7538 no . .
C28 H26B 3.3593 no . .
C29 H5 2.6522 no . .
C29 H32 3.5089 no . .
C29 H36 3.5278 no . .
C30 H32 2.6269 no . .
C30 H36 2.6364 no . .
C31 H33 3.2712 no . .
C31 H35 3.2762 no . .
C32 H10 3.0816 no . .
C32 H36 3.2569 no . .
C33 H35 3.2599 no . .
C33 H39 3.0876 no . .
C33 H45 3.4484 no . .
C33 H46B 3.1939 no . .
C34 H32 3.2613 no . .
C34 H36 3.2610 no . .
C34 H39 2.6313 no . .
C34 H44A 2.6866 no . .
C34 H44B 3.2957 no . .
C34 H45 2.8019 no . .
C34 H46B 3.1564 no . .
C35 H33 3.2583 no . .
C35 H39 3.0544 no . .
C35 H44A 2.7257 no . .
C35 H45 3.1656 no . .
C36 H32 3.2588 no . .
C37 H33 2.8252 no . .
C37 H39 2.7213 no . .
C37 H43 2.5963 no . .
C37 H44A 3.1410 no . .
C37 H44B 2.4756 no . .
C37 H46A 3.3485 no . .
C37 H46B 2.9788 no . .
C38 H33 2.7959 no . .
C38 H40 3.2634 no . .
C38 H42 3.2598 no . .
C39 H33 3.2594 no . .
C39 H41 3.2536 no . .
C39 H43 3.2588 no . .
C40 H10 3.2811 no . .
C40 H11 3.3288 no . .
C40 H42 3.2503 no . .
C41 H11 2.7776 no . .
C41 H24B 3.4105 no . .
C41 H39 3.2543 no . .
C41 H43 3.2452 no . .
C42 H11 2.8089 no . .
C42 H21 3.5429 no . .
C42 H24B 3.1472 no . .
C42 H40 3.2498 no . .
C43 H11 3.3669 no . .
C43 H21 3.2111 no . .
C43 H33 3.3908 no . .
C43 H39 3.2583 no . .
C43 H41 3.2464 no . .
C44 H35 2.8112 no . .
C44 H46A 2.6982 no . .
C44 H46B 2.7362 no . .
C44 H50A 2.6656 no . .
C44 H50B 2.6717 no . .
C45 H47A 2.7498 no . .
C45 H47B 3.3587 no . .
C45 H48A 3.3085 no . .
C45 H49A 3.3855 no . .
C45 H49B 2.7767 no . .
C46 H19 3.5439 no . .
C46 H20 3.3208 no . .
C46 H44A 3.3665 no . .
C46 H44B 2.7556 no . .
C46 H48A 2.7513 no . .
C46 H48B 3.3627 no . .
C46 H49B 3.3020 no . .
C46 H50A 2.7248 no . .
C46 H50B 3.3431 no . .
C47 H19 3.4626 no . .
C47 H45 2.7201 no . .
C47 H49A 3.3612 no . .
C47 H49B 2.7497 no . .
C47 H50A 3.2727 no . .
C48 H45 3.2775 no . .
C48 H46A 2.7464 no . .
C48 H46B 3.3636 no . .
C48 H50A 2.7269 no . .
C48 H50B 3.3437 no . .
C49 H45 2.7460 no . .
C49 H46A 3.2930 no . .
C49 H47A 2.7491 no . .
C49 H47B 3.3569 no . .
C50 H44A 2.6655 no . .
C50 H44B 2.6564 no . .
C50 H46A 2.7239 no . .
C50 H46B 3.3473 no . .
C50 H47A 3.2815 no . .
C50 H48A 2.7304 no . .
C50 H48B 3.3478 no . .
H2 H3 2.3258 no . .
H3 H4 2.3290 no . .
H4 H5 2.3315 no . .
H10 H11 2.3192 no . .
H10 H32 2.7598 no . .
H10 H40 3.2838 no . .
H11 H17 3.4140 no . .
H11 H24B 3.0375 no . .
H11 H41 2.9687 no . .
H11 H42 3.0275 no . .
H13 H14 2.3419 no . .
H13 H17 3.3767 no . .
H13 H22A 2.2151 no . .
H13 H23 3.2466 no . .
H17 H18 2.3422 no . .
H18 H19 2.3400 no . .
H18 H32 3.4007 no . .
H19 H20 2.3293 no . .
H19 H33 2.9772 no . .
H19 H46B 2.7893 no . .
H19 H47A 3.0870 no . .
H19 H47B 3.2613 no . .
H20 H21 2.3303 no . .
H20 H33 3.1741 no . .
H20 H43 3.2748 no . .
H20 H46A 3.3871 no . .
H20 H46B 2.5420 no . .
H20 H47B 3.3756 no . .
H21 H42 3.3137 no . .
H21 H43 2.6926 no . .
H22A H23 2.3866 no . .
H22A H24A 3.5957 no . .
H22A H28A 2.8584 no . .
H22A H28B 2.4108 no . .
H22B H23 2.8640 no . .
H22B H24A 2.5230 no . .
H22B H24B 3.0135 no . .
H22B H28A 2.5255 no . .
H22B H28B 3.0167 no . .
H23 H24A 2.8655 no . .
H23 H24B 2.3475 no . .
H23 H25A 2.5662 no . .
H23 H27A 2.6107 no . .
H23 H28A 2.8693 no . .
H23 H28B 2.3528 no . .
H24A H25A 2.8733 no . .
H24A H25B 2.3574 no . .
H24A H26A 2.6201 no . .
H24A H28A 2.5935 no . .
H24B H25A 2.3563 no . .
H24B H25B 2.3845 no . .
H24B H41 3.0117 no . .
H24B H42 2.4871 no . .
H25A H26A 2.8629 no . .
H25A H26B 2.3391 no . .
H25A H27A 2.6136 no . .
H25A H41 3.1121 no . .
H25B H26A 2.3406 no . .
H25B H26B 2.3784 no . .
H25B H42 3.5604 no . .
H26A H27A 2.8680 no . .
H26A H27B 2.3417 no . .
H26A H28A 2.6238 no . .
H26B H27A 2.3416 no . .
H26B H27B 2.3929 no . .
H27A H28A 2.8652 no . .
H27A H28B 2.3416 no . .
H27B H28A 2.3384 no . .
H27B H28B 2.3831 no . .
H32 H33 2.3285 no . .
H33 H39 3.4187 no . .
H33 H46B 2.7933 no . .
H35 H36 2.3296 no . .
H35 H39 3.3573 no . .
H35 H44A 2.2415 no . .
H35 H45 3.2607 no . .
H39 H40 2.3341 no . .
H40 H41 2.3368 no . .
H41 H42 2.3191 no . .
H42 H43 2.3311 no . .
H44A H45 2.3476 no . .
H44A H50A 2.9328 no . .
H44A H50B 2.4636 no . .
H44B H45 2.8658 no . .
H44B H46A 2.5570 no . .
H44B H46B 3.0850 no . .
H44B H50A 2.4473 no . .
H44B H50B 2.9282 no . .
H45 H46A 2.8604 no . .
H45 H46B 2.3398 no . .
H45 H47A 2.5830 no . .
H45 H49B 2.6131 no . .
H45 H50A 2.8732 no . .
H45 H50B 2.3571 no . .
H46A H47A 2.8654 no . .
H46A H47B 2.3430 no . .
H46A H48A 2.6151 no . .
H46A H50A 2.5846 no . .
H46B H47A 2.3445 no . .
H46B H47B 2.3790 no . .
H47A H48A 2.8721 no . .
H47A H48B 2.3510 no . .
H47A H49B 2.6209 no . .
H47B H48A 2.3505 no . .
H47B H48B 2.3901 no . .
H48A H49A 2.3342 no . .
H48A H49B 2.8605 no . .
H48A H50A 2.5917 no . .
H48B H49A 2.3800 no . .
H48B H49B 2.3363 no . .
H49A H50A 2.3477 no . .
H49A H50B 2.3858 no . .
H49B H50A 2.8703 no . .
H49B H50B 2.3517 no . .
Cl1 H10 3.5648 no . 3_665
Cl1 H13 3.2138 no . 2_654
Cl1 H28B 3.4291 no . 2_654
Cl2 H32 3.5210 no . 3_765
Cl2 H35 3.1954 no . 2_755
Cl2 H44A 3.5635 no . 2_755
Cl2 H50B 3.4493 no . 2_755
Cl3 H18 3.5540 no . 3_765
Cl3 H19 3.2480 no . 3_765
Cl3 H40 3.2976 no . 3_665
Cl3 H41 3.5591 no . 3_665
Cl3 H47A 3.5307 no . 3_765
Cl4 H18 3.2864 no . 3_765
Cl4 H41 3.2266 no . 3_665
O1 H4 2.6142 no . 2_654
O1 H4 3.4598 no . 4_554
O1 H5 3.5954 no . 4_554
O1 H26A 3.3260 no . 3_564
O1 H27B 3.5787 no . 3_564
O2 H3 3.3750 no . 4_555
O2 H20 2.7262 no . 3_665
O2 H21 2.5289 no . 3_665
O2 H43 2.6534 no . 3_665
C1 H13 3.4685 no . 4_555
C1 H22A 3.0970 no . 4_555
C1 H35 3.4007 no . 4_554
C1 H39 3.3166 no . 4_554
C1 H44A 3.4076 no . 4_554
C2 H22A 3.3161 no . 4_555
C2 H22B 3.5372 no . 4_555
C2 H39 3.2386 no . 4_554
C2 H49A 3.0033 no . 4_454
C2 H49B 3.5632 no . 4_454
C3 H21 3.3423 no . 2_644
C3 H22B 3.3292 no . 4_555
C3 H26A 3.3926 no . 2_544
C3 H26B 3.2434 no . 2_544
C3 H44B 3.4712 no . 4_554
C3 H49A 3.5694 no . 4_454
C4 H4 3.4291 no . 3_655
C4 H21 3.3765 no . 2_644
C4 H22B 3.3562 no . 4_555
C4 H26B 3.4733 no . 2_544
C4 H44B 3.3113 no . 4_554
C5 H17 3.3308 no . 4_555
C5 H22B 3.5873 no . 4_555
C5 H27B 3.1574 no . 4_655
C5 H44A 3.3394 no . 4_554
C5 H44B 3.4184 no . 4_554
C6 H13 3.3363 no . 4_555
C6 H17 3.3655 no . 4_555
C6 H22A 3.3340 no . 4_555
C6 H35 3.5357 no . 4_554
C6 H44A 3.0926 no . 4_554
C7 H13 3.3962 no . 4_555
C7 H35 3.0705 no . 4_554
C7 H39 2.8517 no . 4_554
C8 H35 3.1861 no . 4_554
C8 H39 2.9522 no . 4_554
C9 H36 3.4160 no . 4_554
C14 H36 3.3221 no . 4_554
C14 H39 3.3838 no . 4_554
C15 H4 3.2853 no . 2_654
C15 H5 3.3122 no . 4_554
C16 H4 3.3490 no . 2_654
C16 H5 3.3205 no . 4_554
C16 H26B 3.4995 no . 1_655
C17 H5 3.0953 no . 4_554
C17 H26B 3.2660 no . 1_655
C17 H36 3.2200 no . 4_554
C18 H25A 3.2125 no . 1_655
C18 H26B 3.0852 no . 1_655
C18 H27A 3.4802 no . 1_655
C18 H36 3.2791 no . 4_554
C19 H25A 2.9936 no . 1_655
C19 H25B 3.5576 no . 1_655
C19 H26B 3.1837 no . 1_655
C20 H3 2.9517 no . 2_654
C20 H26B 3.4086 no . 1_655
C21 H3 3.0189 no . 2_654
C21 H4 3.2313 no . 2_654
C21 H26B 3.5492 no . 1_655
C22 H26A 3.5387 no . 3_564
C24 H28A 3.5745 no . 3_564
C25 H3 3.5251 no . 2_554
C25 H19 3.4829 no . 1_455
C25 H48A 3.5540 no . 3_665
C26 H3 3.1685 no . 2_554
C26 H5 3.4082 no . 4_454
C26 H22B 3.5551 no . 3_564
C27 H5 3.1241 no . 4_454
C27 H50B 3.2509 no . 1_454
C28 H24A 3.5730 no . 3_564
C28 H49A 3.3545 no . 1_454
C28 H50A 3.3955 no . 1_454
C28 H50B 2.9125 no . 1_454
C29 H13 3.0621 no . 4_555
C29 H17 2.8476 no . 4_555
C29 H35 3.4042 no . 4_554
C29 H44A 3.4808 no . 4_554
C30 H13 3.2132 no . 4_555
C30 H17 2.9424 no . 4_555
C31 H14 3.4672 no . 4_555
C36 H14 3.3452 no . 4_555
C36 H17 3.3813 no . 4_555
C37 H2 3.3741 no . 4_555
C38 H2 3.2670 no . 4_555
C38 H48B 3.5911 no . 1_455
C39 H2 2.9796 no . 4_555
C39 H14 3.2414 no . 4_555
C39 H48B 3.3745 no . 1_455
C40 H14 3.3023 no . 4_555
C40 H47A 3.1598 no . 1_455
C40 H48B 3.1544 no . 1_455
C41 H47A 2.9854 no . 1_455
C41 H47B 3.4596 no . 1_455
C41 H48B 3.1815 no . 1_455
C42 H46A 2.9529 no . 3_665
C42 H48A 3.3386 no . 3_665
C42 H48B 3.3944 no . 1_455
C43 H46A 2.9166 no . 3_665
C43 H48B 3.5854 no . 1_455
C46 H42 3.3798 no . 3_665
C46 H43 3.2813 no . 3_665
C47 H41 3.3901 no . 1_655
C48 H2 3.2867 no . 4_655
C48 H25B 3.4154 no . 3_665
C48 H42 3.4946 no . 3_665
C48 H47B 3.4696 no . 3_765
C49 H2 2.9103 no . 4_655
C49 H28A 3.5193 no . 1_656
C49 H28B 3.3510 no . 1_656
C50 H27B 3.3349 no . 1_656
C50 H28A 3.2509 no . 1_656
C50 H28B 3.0316 no . 1_656
H2 C37 3.3741 no . 4_554
H2 C38 3.2670 no . 4_554
H2 C39 2.9796 no . 4_554
H2 C48 3.2867 no . 4_454
H2 C49 2.9103 no . 4_454
H2 H39 2.7912 no . 4_554
H2 H48B 2.7457 no . 4_454
H2 H49A 2.4076 no . 4_454
H2 H49B 2.7625 no . 4_454
H3 O2 3.3750 no . 4_554
H3 C20 2.9517 no . 2_644
H3 C21 3.0189 no . 2_644
H3 C25 3.5251 no . 2_544
H3 C26 3.1685 no . 2_544
H3 H20 2.9171 no . 2_644
H3 H21 3.0182 no . 2_644
H3 H25B 2.9583 no . 2_544
H3 H26A 3.0373 no . 2_544
H3 H26B 2.6198 no . 2_544
H3 H49A 3.4749 no . 4_454
H4 O1 2.6142 no . 2_644
H4 O1 3.4598 no . 4_555
H4 C4 3.4291 no . 3_655
H4 C15 3.2853 no . 2_644
H4 C16 3.3490 no . 2_644
H4 C21 3.2313 no . 2_644
H4 H4 2.7393 no . 3_655
H4 H5 3.2916 no . 3_655
H4 H21 3.0823 no . 2_644
H4 H26A 3.5874 no . 2_544
H4 H26B 3.0787 no . 2_544
H5 O1 3.5954 no . 4_555
H5 C15 3.3122 no . 4_555
H5 C16 3.3205 no . 4_555
H5 C17 3.0953 no . 4_555
H5 C26 3.4082 no . 4_655
H5 C27 3.1241 no . 4_655
H5 H4 3.2916 no . 3_655
H5 H17 2.8603 no . 4_555
H5 H26B 2.8674 no . 4_655
H5 H27A 3.1269 no . 4_655
H5 H27B 2.5080 no . 4_655
H10 Cl1 3.5648 no . 3_665
H10 H14 3.5386 no . 4_555
H13 Cl1 3.2138 no . 2_644
H13 C1 3.4685 no . 4_554
H13 C6 3.3363 no . 4_554
H13 C7 3.3962 no . 4_554
H13 C29 3.0621 no . 4_554
H13 C30 3.2132 no . 4_554
H14 C31 3.4672 no . 4_554
H14 C36 3.3452 no . 4_554
H14 C39 3.2414 no . 4_554
H14 C40 3.3023 no . 4_554
H14 H10 3.5386 no . 4_554
H14 H36 3.5811 no . 4_554
H14 H39 2.6468 no . 4_554
H14 H40 2.7798 no . 4_554
H17 C5 3.3308 no . 4_554
H17 C6 3.3655 no . 4_554
H17 C29 2.8476 no . 4_554
H17 C30 2.9424 no . 4_554
H17 C36 3.3813 no . 4_554
H17 H5 2.8603 no . 4_554
H17 H36 2.6401 no . 4_554
H18 Cl3 3.5540 no . 3_765
H18 Cl4 3.2864 no . 3_765
H18 H25A 3.1223 no . 1_655
H18 H26B 3.4424 no . 1_655
H18 H27A 3.1984 no . 1_655
H18 H36 2.7731 no . 4_554
H19 Cl3 3.2480 no . 3_765
H19 C25 3.4829 no . 1_655
H19 H25A 2.7593 no . 1_655
H19 H25B 3.3925 no . 1_655
H20 O2 2.7262 no . 3_665
H20 H3 2.9171 no . 2_654
H20 H43 3.3807 no . 3_665
H21 O2 2.5289 no . 3_665
H21 C3 3.3423 no . 2_654
H21 C4 3.3765 no . 2_654
H21 H3 3.0182 no . 2_654
H21 H4 3.0823 no . 2_654
H21 H44B 2.9583 no . 3_665
H21 H46A 3.5867 no . 3_665
H22A C1 3.0970 no . 4_554
H22A C2 3.3161 no . 4_554
H22A C6 3.3340 no . 4_554
H22A H49A 3.5000 no . 1_454
H22B C2 3.5372 no . 4_554
H22B C3 3.3292 no . 4_554
H22B C4 3.3562 no . 4_554
H22B C5 3.5873 no . 4_554
H22B C26 3.5551 no . 3_564
H22B H26A 2.5845 no . 3_564
H23 H51 3.5794 no . 2_644
H24A C28 3.5730 no . 3_564
H24A H26A 3.1453 no . 3_564
H24A H28A 2.6334 no . 3_564
H24A H50A 3.1109 no . 3_665
H24B H48A 3.5029 no . 3_665
H24B H50A 3.5506 no . 3_665
H25A C18 3.2125 no . 1_455
H25A C19 2.9936 no . 1_455
H25A H18 3.1223 no . 1_455
H25A H19 2.7593 no . 1_455
H25B C19 3.5576 no . 1_455
H25B C48 3.4154 no . 3_665
H25B H3 2.9583 no . 2_554
H25B H19 3.3925 no . 1_455
H25B H48A 2.6798 no . 3_665
H25B H48B 3.5377 no . 3_665
H25B H49A 3.1266 no . 3_665
H26A O1 3.3260 no . 3_564
H26A C3 3.3926 no . 2_554
H26A C22 3.5387 no . 3_564
H26A H3 3.0373 no . 2_554
H26A H4 3.5874 no . 2_554
H26A H22B 2.5845 no . 3_564
H26A H24A 3.1453 no . 3_564
H26A H28A 3.1254 no . 3_564
H26B C3 3.2434 no . 2_554
H26B C4 3.4733 no . 2_554
H26B C16 3.4995 no . 1_455
H26B C17 3.2660 no . 1_455
H26B C18 3.0852 no . 1_455
H26B C19 3.1837 no . 1_455
H26B C20 3.4086 no . 1_455
H26B C21 3.5492 no . 1_455
H26B H3 2.6198 no . 2_554
H26B H4 3.0787 no . 2_554
H26B H5 2.8674 no . 4_454
H26B H18 3.4424 no . 1_455
H27A C18 3.4802 no . 1_455
H27A H5 3.1269 no . 4_454
H27A H18 3.1984 no . 1_455
H27A H50B 3.5910 no . 1_454
H27A H51 3.2822 no . 2_644
H27B O1 3.5787 no . 3_564
H27B C5 3.1574 no . 4_454
H27B C50 3.3349 no . 1_454
H27B H5 2.5080 no . 4_454
H27B H44A 3.4701 no . 1_454
H27B H50A 2.9984 no . 1_454
H27B H50B 2.7445 no . 1_454
H28A C24 3.5745 no . 3_564
H28A C49 3.5193 no . 1_454
H28A C50 3.2509 no . 1_454
H28A H24A 2.6334 no . 3_564
H28A H26A 3.1254 no . 3_564
H28A H49A 2.8678 no . 1_454
H28A H50A 2.9285 no . 1_454
H28A H50B 2.9067 no . 1_454
H28B Cl1 3.4291 no . 2_644
H28B C49 3.3510 no . 1_454
H28B C50 3.0316 no . 1_454
H28B H49A 2.9050 no . 1_454
H28B H49B 3.5588 no . 1_454
H28B H50A 3.1799 no . 1_454
H28B H50B 2.2953 no . 1_454
H28B H51 3.4315 no . 2_644
H32 Cl2 3.5210 no . 3_765
H32 H36 3.4708 no . 4_554
H35 Cl2 3.1954 no . 2_745
H35 C1 3.4007 no . 4_555
H35 C6 3.5357 no . 4_555
H35 C7 3.0705 no . 4_555
H35 C8 3.1861 no . 4_555
H35 C29 3.4042 no . 4_555
H36 C9 3.4160 no . 4_555
H36 C14 3.3221 no . 4_555
H36 C17 3.2200 no . 4_555
H36 C18 3.2791 no . 4_555
H36 H14 3.5811 no . 4_555
H36 H17 2.6401 no . 4_555
H36 H18 2.7731 no . 4_555
H36 H32 3.4708 no . 4_555
H39 C1 3.3166 no . 4_555
H39 C2 3.2386 no . 4_555
H39 C7 2.8517 no . 4_555
H39 C8 2.9522 no . 4_555
H39 C14 3.3838 no . 4_555
H39 H2 2.7912 no . 4_555
H39 H14 2.6468 no . 4_555
H40 Cl3 3.2976 no . 3_665
H40 H14 2.7798 no . 4_555
H40 H47A 3.0281 no . 1_455
H40 H48B 3.5180 no . 1_455
H40 H49B 3.3854 no . 1_455
H41 Cl3 3.5591 no . 3_665
H41 Cl4 3.2266 no . 3_665
H41 C47 3.3901 no . 1_455
H41 H47A 2.7322 no . 1_455
H41 H47B 3.2141 no . 1_455
H41 H48B 3.5781 no . 1_455
H42 C46 3.3798 no . 3_665
H42 C48 3.4946 no . 3_665
H42 H46A 2.4913 no . 3_665
H42 H47B 3.5318 no . 3_665
H42 H48A 2.6537 no . 3_665
H42 H50A 3.3531 no . 3_665
H43 O2 2.6534 no . 3_665
H43 C46 3.2813 no . 3_665
H43 H20 3.3807 no . 3_665
H43 H46A 2.4125 no . 3_665
H43 H46B 3.3327 no . 3_665
H44A Cl2 3.5635 no . 2_745
H44A C1 3.4076 no . 4_555
H44A C5 3.3394 no . 4_555
H44A C6 3.0926 no . 4_555
H44A C29 3.4808 no . 4_555
H44A H27B 3.4701 no . 1_656
H44B C3 3.4712 no . 4_555
H44B C4 3.3113 no . 4_555
H44B C5 3.4184 no . 4_555
H44B H21 2.9583 no . 3_665
H45 H52 3.3165 no . 2_745
H46A C42 2.9529 no . 3_665
H46A C43 2.9166 no . 3_665
H46A H21 3.5867 no . 3_665
H46A H42 2.4913 no . 3_665
H46A H43 2.4125 no . 3_665
H46B H43 3.3327 no . 3_665
H47A Cl3 3.5307 no . 3_765
H47A C40 3.1598 no . 1_655
H47A C41 2.9854 no . 1_655
H47A H40 3.0281 no . 1_655
H47A H41 2.7322 no . 1_655
H47B C41 3.4596 no . 1_655
H47B C48 3.4696 no . 3_765
H47B H41 3.2141 no . 1_655
H47B H42 3.5318 no . 3_665
H47B H47B 3.2252 no . 3_765
H47B H48A 3.0661 no . 3_765
H47B H48B 3.1289 no . 3_765
H48A C25 3.5540 no . 3_665
H48A C42 3.3386 no . 3_665
H48A H24B 3.5029 no . 3_665
H48A H25B 2.6798 no . 3_665
H48A H42 2.6537 no . 3_665
H48A H47B 3.0661 no . 3_765
H48B C38 3.5911 no . 1_655
H48B C39 3.3745 no . 1_655
H48B C40 3.1544 no . 1_655
H48B C41 3.1815 no . 1_655
H48B C42 3.3944 no . 1_655
H48B C43 3.5854 no . 1_655
H48B H2 2.7457 no . 4_655
H48B H25B 3.5377 no . 3_665
H48B H40 3.5180 no . 1_655
H48B H41 3.5781 no . 1_655
H48B H47B 3.1289 no . 3_765
H49A C2 3.0033 no . 4_655
H49A C3 3.5694 no . 4_655
H49A C28 3.3545 no . 1_656
H49A H2 2.4076 no . 4_655
H49A H3 3.4749 no . 4_655
H49A H22A 3.5000 no . 1_656
H49A H25B 3.1266 no . 3_665
H49A H28A 2.8678 no . 1_656
H49A H28B 2.9050 no . 1_656
H49B C2 3.5632 no . 4_655
H49B H2 2.7625 no . 4_655
H49B H28B 3.5588 no . 1_656
H49B H40 3.3854 no . 1_655
H49B H52 3.2645 no . 2_745
H50A C28 3.3955 no . 1_656
H50A H24A 3.1109 no . 3_665
H50A H24B 3.5506 no . 3_665
H50A H27B 2.9984 no . 1_656
H50A H28A 2.9285 no . 1_656
H50A H28B 3.1799 no . 1_656
H50A H42 3.3531 no . 3_665
H50B Cl2 3.4493 no . 2_745
H50B C27 3.2509 no . 1_656
H50B C28 2.9125 no . 1_656
H50B H27A 3.5910 no . 1_656
H50B H27B 2.7445 no . 1_656
H50B H28A 2.9067 no . 1_656
H50B H28B 2.2953 no . 1_656
H50B H52 3.4650 no . 2_745
H51 H23 3.5794 no . 2_654
H51 H27A 3.2822 no . 2_654
H51 H28B 3.4315 no . 2_654
H52 H45 3.3165 no . 2_755
H52 H49B 3.2645 no . 2_755
H52 H50B 3.4650 no . 2_755

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1011177'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_120724r

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C102 H74 N6 O7'
_chemical_formula_moiety         'C102 H74 N6 O7'
_chemical_formula_weight         1495.74
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.1038(16)
_cell_length_b                   15.2027(16)
_cell_length_c                   17.797(2)
_cell_angle_alpha                89.710(4)
_cell_angle_beta                 81.484(3)
_cell_angle_gamma                86.143(4)
_cell_volume                     4032.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9300
_cell_measurement_theta_min      1.65
_cell_measurement_theta_max      29.49
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568.00
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.992

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            33240
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             17791
_reflns_number_gt                13261
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1147
_refine_ls_wR_factor_ref         0.3124
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         17786
_refine_ls_number_parameters     1036
_refine_ls_goodness_of_fit_ref   2.054
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.000
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.47547(15) 0.40888(14) -0.05036(11) 0.0495(5) Uani 1.0 2 d . . .
O2 O 0.01271(18) -0.30428(14) 0.10055(14) 0.0644(7) Uani 1.0 2 d . . .
O3 O -0.46649(17) -0.30277(14) 0.59580(16) 0.0654(7) Uani 1.0 2 d . . .
O4 O -0.53315(15) 0.16922(15) 1.03497(12) 0.0555(6) Uani 1.0 2 d . . .
O5 O 0.0326(5) 0.8757(2) 0.9234(3) 0.174(3) Uani 1.0 2 d . . .
O6 O 0.52451(18) 0.81161(15) 0.3839(2) 0.0833(10) Uani 1.0 2 d . . .
O7 O -0.0510(5) 0.9659(4) 1.0320(4) 0.188(3) Uani 1.0 2 d . . .
N1 N 0.43988(15) 0.38918(14) 0.07636(13) 0.0380(5) Uani 1.0 2 d . . .
N2 N 0.05284(18) -0.17230(16) 0.13804(14) 0.0464(6) Uani 1.0 2 d . . .
N3 N -0.35196(16) -0.22378(14) 0.54347(15) 0.0423(6) Uani 1.0 2 d . . .
N4 N -0.48821(16) 0.16421(15) 0.90733(13) 0.0418(6) Uani 1.0 2 d . . .
N5 N -0.0134(3) 0.7445(2) 0.89315(19) 0.0748(11) Uani 1.0 2 d . . .
N6 N 0.40304(18) 0.75669(14) 0.45068(18) 0.0518(7) Uani 1.0 2 d . . .
C1 C 0.06957(16) 0.29888(15) 0.45565(14) 0.0299(5) Uani 1.0 2 d . . .
C2 C 0.01544(17) 0.22630(16) 0.45703(14) 0.0313(5) Uani 1.0 2 d . . .
C3 C -0.04820(16) 0.21142(15) 0.52101(14) 0.0309(5) Uani 1.0 2 d . . .
C4 C -0.05910(16) 0.27001(15) 0.58371(14) 0.0307(5) Uani 1.0 2 d . . .
C5 C -0.00588(16) 0.34231(15) 0.58214(14) 0.0299(5) Uani 1.0 2 d . . .
C6 C 0.05771(16) 0.35768(15) 0.51794(14) 0.0300(5) Uani 1.0 2 d . . .
C7 C 0.13596(17) 0.31341(16) 0.39052(14) 0.0332(6) Uani 1.0 2 d . . .
C8 C 0.18975(18) 0.32610(16) 0.33728(15) 0.0356(6) Uani 1.0 2 d . . .
C9 C 0.25301(17) 0.34193(16) 0.27115(14) 0.0330(6) Uani 1.0 2 d . . .
C10 C 0.25118(19) 0.29744(18) 0.20287(15) 0.0386(6) Uani 1.0 2 d . . .
C11 C 0.31174(19) 0.31238(17) 0.13906(15) 0.0385(6) Uani 1.0 2 d . . .
C12 C 0.37490(17) 0.37435(16) 0.14122(15) 0.0352(6) Uani 1.0 2 d . . .
C13 C 0.37861(19) 0.41784(18) 0.20873(17) 0.0435(7) Uani 1.0 2 d . . .
C14 C 0.3190(2) 0.40153(19) 0.27314(16) 0.0443(7) Uani 1.0 2 d . . .
C15 C 0.53420(19) 0.3664(2) 0.08384(18) 0.0451(7) Uani 1.0 2 d . . .
C16 C 0.4190(2) 0.41332(17) 0.00714(16) 0.0402(6) Uani 1.0 2 d . . .
C17 C 0.3251(2) 0.45135(18) 0.00384(16) 0.0425(7) Uani 1.0 2 d . . .
C18 C 0.2879(2) 0.52037(18) 0.05176(18) 0.0477(7) Uani 1.0 2 d . . .
C19 C 0.2057(3) 0.5612(2) 0.0435(3) 0.0594(9) Uani 1.0 2 d . . .
C20 C 0.1586(3) 0.5336(3) -0.0106(3) 0.0720(11) Uani 1.0 2 d . . .
C21 C 0.1947(3) 0.4644(3) -0.0592(3) 0.0764(12) Uani 1.0 2 d . . .
C22 C 0.2785(3) 0.4243(3) -0.05226(19) 0.0600(9) Uani 1.0 2 d . . .
C23 C 0.02506(17) 0.16503(16) 0.39447(15) 0.0346(6) Uani 1.0 2 d . . .
C24 C 0.02955(18) 0.11021(18) 0.34729(15) 0.0376(6) Uani 1.0 2 d . . .
C25 C 0.03499(18) 0.03934(18) 0.29328(15) 0.0383(6) Uani 1.0 2 d . . .
C26 C 0.00096(19) -0.04094(17) 0.31640(16) 0.0388(6) Uani 1.0 2 d . . .
C27 C 0.00730(19) -0.11078(17) 0.26644(16) 0.0394(6) Uani 1.0 2 d . . .
C28 C 0.04505(19) -0.10101(18) 0.19058(16) 0.0404(6) Uani 1.0 2 d . . .
C29 C 0.0795(2) -0.0213(2) 0.16726(17) 0.0470(7) Uani 1.0 2 d . . .
C30 C 0.0751(2) 0.0479(2) 0.21843(17) 0.0456(7) Uani 1.0 2 d . . .
C31 C 0.1335(3) -0.1785(3) 0.0793(2) 0.0612(10) Uani 1.0 2 d . . .
C32 C -0.0076(3) -0.23629(19) 0.13799(18) 0.0500(8) Uani 1.0 2 d . . .
C33 C -0.0995(3) -0.2204(2) 0.18009(18) 0.0483(8) Uani 1.0 2 d . . .
C34 C -0.1501(3) -0.1407(2) 0.17580(19) 0.0514(8) Uani 1.0 2 d . . .
C35 C -0.2370(3) -0.1303(3) 0.2145(3) 0.0629(10) Uani 1.0 2 d . . .
C36 C -0.2746(3) -0.1975(3) 0.2576(3) 0.0670(10) Uani 1.0 2 d . . .
C37 C -0.2257(3) -0.2769(3) 0.2605(3) 0.0715(11) Uani 1.0 2 d . . .
C38 C -0.1388(3) -0.2893(3) 0.2218(3) 0.0621(10) Uani 1.0 2 d . . .
C39 C -0.10211(18) 0.13708(16) 0.52245(15) 0.0357(6) Uani 1.0 2 d . . .
C40 C -0.14492(18) 0.07438(16) 0.52364(16) 0.0377(6) Uani 1.0 2 d . . .
C41 C -0.19764(18) -0.00105(16) 0.52815(16) 0.0374(6) Uani 1.0 2 d . . .
C42 C -0.22099(18) -0.04201(16) 0.59796(16) 0.0371(6) Uani 1.0 2 d . . .
C43 C -0.27146(18) -0.11542(16) 0.60362(16) 0.0384(6) Uani 1.0 2 d . . .
C44 C -0.30079(18) -0.14797(16) 0.53976(17) 0.0385(6) Uani 1.0 2 d . . .
C45 C -0.2783(3) -0.10755(19) 0.47011(17) 0.0473(7) Uani 1.0 2 d . . .
C46 C -0.2258(3) -0.03550(19) 0.46367(17) 0.0468(7) Uani 1.0 2 d . . .
C47 C -0.3202(3) -0.29451(18) 0.4887(2) 0.0521(8) Uani 1.0 2 d . . .
C48 C -0.4266(2) -0.23452(16) 0.59519(18) 0.0444(7) Uani 1.0 2 d . . .
C49 C -0.46061(19) -0.16258(16) 0.65133(17) 0.0410(7) Uani 1.0 2 d . . .
C50 C -0.4901(2) -0.07863(18) 0.62950(19) 0.0477(7) Uani 1.0 2 d . . .
C51 C -0.5278(3) -0.01747(19) 0.6840(2) 0.0542(8) Uani 1.0 2 d . . .
C52 C -0.5339(3) -0.0382(3) 0.7599(3) 0.0586(9) Uani 1.0 2 d . . .
C53 C -0.5017(3) -0.1200(3) 0.7822(2) 0.0579(9) Uani 1.0 2 d . . .
C54 C -0.4671(2) -0.1816(2) 0.72778(19) 0.0498(8) Uani 1.0 2 d . . .
C55 C -0.12689(17) 0.25575(16) 0.64717(16) 0.0358(6) Uani 1.0 2 d . . .
C56 C -0.18650(19) 0.24161(17) 0.69543(15) 0.0369(6) Uani 1.0 2 d . . .
C57 C -0.26347(17) 0.22281(16) 0.74926(14) 0.0342(6) Uani 1.0 2 d . . .
C58 C -0.2933(2) 0.27661(19) 0.81144(16) 0.0452(7) Uani 1.0 2 d . . .
C59 C -0.3668(2) 0.25703(19) 0.86290(16) 0.0457(7) Uani 1.0 2 d . . .
C60 C -0.41211(18) 0.18385(17) 0.85309(15) 0.0356(6) Uani 1.0 2 d . . .
C61 C -0.3856(3) 0.1316(3) 0.78892(19) 0.0576(10) Uani 1.0 2 d . . .
C62 C -0.3125(3) 0.1510(2) 0.73795(19) 0.0566(9) Uani 1.0 2 d . . .
C63 C -0.5747(2) 0.2043(3) 0.8930(2) 0.0536(8) Uani 1.0 2 d . . .
C64 C -0.4769(2) 0.14680(19) 0.98090(16) 0.0431(7) Uani 1.0 2 d . . .
C65 C -0.3928(2) 0.09115(19) 0.99019(16) 0.0442(7) Uani 1.0 2 d . . .
C66 C -0.3714(3) 0.01481(19) 0.94863(19) 0.0535(8) Uani 1.0 2 d . . .
C67 C -0.2981(3) -0.0411(3) 0.9613(3) 0.0669(10) Uani 1.0 2 d . . .
C68 C -0.2471(3) -0.0191(3) 1.0143(3) 0.0695(11) Uani 1.0 2 d . . .
C69 C -0.2676(3) 0.0575(3) 1.0567(3) 0.0677(10) Uani 1.0 2 d . . .
C70 C -0.3412(3) 0.1117(3) 1.04546(18) 0.0546(8) Uani 1.0 2 d . . .
C71 C -0.01513(17) 0.40376(16) 0.64477(15) 0.0346(6) Uani 1.0 2 d . . .
C72 C -0.01390(18) 0.45850(17) 0.69152(15) 0.0373(6) Uani 1.0 2 d . . .
C73 C -0.01103(18) 0.52922(17) 0.74431(15) 0.0369(6) Uani 1.0 2 d . . .
C74 C 0.01280(19) 0.61155(18) 0.71614(17) 0.0414(7) Uani 1.0 2 d . . .
C75 C 0.0126(3) 0.68218(19) 0.76404(18) 0.0471(7) Uani 1.0 2 d . . .
C76 C -0.0092(3) 0.6712(2) 0.84174(18) 0.0502(8) Uani 1.0 2 d . . .
C77 C -0.0316(3) 0.5896(2) 0.87074(18) 0.0515(8) Uani 1.0 2 d . . .
C78 C -0.0325(2) 0.5193(2) 0.82246(17) 0.0474(7) Uani 1.0 2 d . . .
C79 C -0.0941(4) 0.7578(4) 0.9504(3) 0.113(3) Uani 1.0 2 d . . .
C80 C 0.0530(6) 0.8058(3) 0.8847(4) 0.111(3) Uani 1.0 2 d . . .
C81 C 0.1396(5) 0.7872(4) 0.8350(4) 0.0946(18) Uani 1.0 2 d . . .
C82 C 0.1887(4) 0.7110(4) 0.8441(3) 0.0886(15) Uani 1.0 2 d . . .
C83 C 0.2733(4) 0.6958(6) 0.8003(4) 0.132(3) Uani 1.0 2 d . . .
C84 C 0.3020(7) 0.7631(11) 0.7473(5) 0.213(7) Uani 1.0 2 d . . .
C85 C 0.2462(14) 0.8447(11) 0.7458(10) 0.270(12) Uani 1.0 2 d . . .
C86 C 0.1727(8) 0.8507(5) 0.7852(5) 0.157(5) Uani 1.0 2 d . . .
C87 C 0.11048(17) 0.43197(16) 0.51577(14) 0.0336(6) Uani 1.0 2 d . . .
C88 C 0.15684(18) 0.49244(16) 0.51175(15) 0.0360(6) Uani 1.0 2 d . . .
C89 C 0.21727(17) 0.56159(15) 0.49830(16) 0.0360(6) Uani 1.0 2 d . . .
C90 C 0.25033(18) 0.58248(17) 0.42404(17) 0.0398(6) Uani 1.0 2 d . . .
C91 C 0.31144(19) 0.64625(18) 0.40783(19) 0.0439(7) Uani 1.0 2 d . . .
C92 C 0.34083(19) 0.68940(16) 0.46688(19) 0.0435(7) Uani 1.0 2 d . . .
C93 C 0.3078(3) 0.67063(19) 0.5413(2) 0.0518(8) Uani 1.0 2 d . . .
C94 C 0.2460(3) 0.6069(2) 0.55791(19) 0.0498(8) Uani 1.0 2 d . . .
C95 C 0.3776(3) 0.8427(2) 0.4904(4) 0.0858(15) Uani 1.0 2 d . . .
C96 C 0.4790(3) 0.74796(19) 0.4002(3) 0.0577(10) Uani 1.0 2 d . . .
C97 C 0.5078(2) 0.6596(2) 0.36480(19) 0.0485(8) Uani 1.0 2 d . . .
C98 C 0.5184(2) 0.58458(18) 0.40918(18) 0.0455(7) Uani 1.0 2 d . . .
C99 C 0.5455(3) 0.5040(2) 0.3745(2) 0.0583(9) Uani 1.0 2 d . . .
C100 C 0.5626(3) 0.4983(3) 0.2958(3) 0.0758(12) Uani 1.0 2 d . . .
C101 C 0.5520(4) 0.5737(4) 0.2524(3) 0.0840(14) Uani 1.0 2 d . . .
C102 C 0.5261(3) 0.6533(3) 0.2867(3) 0.0701(12) Uani 1.0 2 d . . .
H10 H 0.2072 0.2561 0.2005 0.0463 Uiso 1.0 2 calc R . .
H11 H 0.3104 0.2803 0.0936 0.0462 Uiso 1.0 2 calc R . .
H13 H 0.4226 0.4593 0.2108 0.0521 Uiso 1.0 2 calc R . .
H14 H 0.3230 0.4312 0.3193 0.0532 Uiso 1.0 2 calc R . .
H15A H 0.5696 0.4171 0.0694 0.0542 Uiso 1.0 2 calc R . .
H15B H 0.5572 0.3163 0.0505 0.0542 Uiso 1.0 2 calc R . .
H15C H 0.5387 0.3505 0.1366 0.0542 Uiso 1.0 2 calc R . .
H18 H 0.3194 0.5395 0.0905 0.0572 Uiso 1.0 2 calc R . .
H19 H 0.1816 0.6092 0.0758 0.0713 Uiso 1.0 2 calc R . .
H20 H 0.1013 0.5613 -0.0152 0.0864 Uiso 1.0 2 calc R . .
H21 H 0.1621 0.4448 -0.0969 0.0916 Uiso 1.0 2 calc R . .
H22 H 0.3039 0.3782 -0.0862 0.0719 Uiso 1.0 2 calc R . .
H26 H -0.0270 -0.0476 0.3673 0.0465 Uiso 1.0 2 calc R . .
H27 H -0.0141 -0.1658 0.2837 0.0473 Uiso 1.0 2 calc R . .
H29 H 0.1062 -0.0141 0.1160 0.0564 Uiso 1.0 2 calc R . .
H30 H 0.0998 0.1018 0.2021 0.0547 Uiso 1.0 2 calc R . .
H31A H 0.1152 -0.1757 0.0288 0.0735 Uiso 1.0 2 calc R . .
H31B H 0.1681 -0.2345 0.0847 0.0735 Uiso 1.0 2 calc R . .
H31C H 0.1708 -0.1295 0.0856 0.0735 Uiso 1.0 2 calc R . .
H34 H -0.1251 -0.0936 0.1464 0.0616 Uiso 1.0 2 calc R . .
H35 H -0.2711 -0.0759 0.2111 0.0755 Uiso 1.0 2 calc R . .
H36 H -0.3336 -0.1892 0.2850 0.0804 Uiso 1.0 2 calc R . .
H37 H -0.2517 -0.3239 0.2894 0.0858 Uiso 1.0 2 calc R . .
H38 H -0.1062 -0.3448 0.2236 0.0745 Uiso 1.0 2 calc R . .
H42 H -0.2021 -0.0193 0.6422 0.0445 Uiso 1.0 2 calc R . .
H43 H -0.2859 -0.1433 0.6513 0.0461 Uiso 1.0 2 calc R . .
H45 H -0.2989 -0.1294 0.4264 0.0568 Uiso 1.0 2 calc R . .
H46 H -0.2090 -0.0096 0.4154 0.0561 Uiso 1.0 2 calc R . .
H47A H -0.3671 -0.3048 0.4578 0.0625 Uiso 1.0 2 calc R . .
H47B H -0.3059 -0.3486 0.5159 0.0625 Uiso 1.0 2 calc R . .
H47C H -0.2662 -0.2775 0.4557 0.0625 Uiso 1.0 2 calc R . .
H50 H -0.4842 -0.0636 0.5772 0.0572 Uiso 1.0 2 calc R . .
H51 H -0.5496 0.0391 0.6691 0.0651 Uiso 1.0 2 calc R . .
H52 H -0.5604 0.0039 0.7971 0.0703 Uiso 1.0 2 calc R . .
H53 H -0.5035 -0.1334 0.8346 0.0695 Uiso 1.0 2 calc R . .
H54 H -0.4472 -0.2387 0.7430 0.0597 Uiso 1.0 2 calc R . .
H58 H -0.2627 0.3278 0.8188 0.0543 Uiso 1.0 2 calc R . .
H59 H -0.3861 0.2946 0.9055 0.0549 Uiso 1.0 2 calc R . .
H61 H -0.4183 0.0823 0.7804 0.0691 Uiso 1.0 2 calc R . .
H62 H -0.2950 0.1149 0.6942 0.0679 Uiso 1.0 2 calc R . .
H63A H -0.5735 0.2687 0.8940 0.0644 Uiso 1.0 2 calc R . .
H63B H -0.6222 0.1858 0.9323 0.0644 Uiso 1.0 2 calc R . .
H63C H -0.5864 0.1854 0.8430 0.0644 Uiso 1.0 2 calc R . .
H66 H -0.4066 0.0000 0.9111 0.0642 Uiso 1.0 2 calc R . .
H67 H -0.2838 -0.0942 0.9329 0.0803 Uiso 1.0 2 calc R . .
H68 H -0.1968 -0.0569 1.0224 0.0835 Uiso 1.0 2 calc R . .
H69 H -0.2311 0.0726 1.0932 0.0812 Uiso 1.0 2 calc R . .
H70 H -0.3568 0.1633 1.0756 0.0655 Uiso 1.0 2 calc R . .
H74 H 0.0294 0.6189 0.6630 0.0496 Uiso 1.0 2 calc R . .
H75 H 0.0274 0.7382 0.7440 0.0566 Uiso 1.0 2 calc R . .
H77 H -0.0463 0.5821 0.9241 0.0618 Uiso 1.0 2 calc R . .
H78 H -0.0479 0.4635 0.8427 0.0569 Uiso 1.0 2 calc R . .
H79A H -0.1276 0.8129 0.9399 0.1356 Uiso 1.0 2 calc R . .
H79B H -0.0765 0.7610 1.0011 0.1356 Uiso 1.0 2 calc R . .
H79C H -0.1321 0.7084 0.9483 0.1356 Uiso 1.0 2 calc R . .
H82 H 0.1660 0.6684 0.8798 0.1063 Uiso 1.0 2 calc R . .
H83 H 0.3099 0.6434 0.8054 0.1582 Uiso 1.0 2 calc R . .
H84 H 0.3569 0.7546 0.7136 0.2560 Uiso 1.0 2 calc R . .
H85 H 0.2666 0.8923 0.7147 0.3242 Uiso 1.0 2 calc R . .
H86 H 0.1357 0.9030 0.7813 0.1878 Uiso 1.0 2 calc R . .
H90 H 0.2307 0.5525 0.3835 0.0477 Uiso 1.0 2 calc R . .
H91 H 0.3331 0.6603 0.3566 0.0527 Uiso 1.0 2 calc R . .
H93 H 0.3274 0.7015 0.5815 0.0621 Uiso 1.0 2 calc R . .
H94 H 0.2235 0.5940 0.6092 0.0598 Uiso 1.0 2 calc R . .
H95A H 0.3693 0.8888 0.4530 0.1029 Uiso 1.0 2 calc R . .
H95B H 0.4253 0.8575 0.5191 0.1029 Uiso 1.0 2 calc R . .
H95C H 0.3216 0.8384 0.5254 0.1029 Uiso 1.0 2 calc R . .
H98 H 0.5070 0.5889 0.4630 0.0546 Uiso 1.0 2 calc R . .
H99 H 0.5523 0.4527 0.4044 0.0699 Uiso 1.0 2 calc R . .
H100 H 0.5815 0.4432 0.2716 0.0909 Uiso 1.0 2 calc R . .
H101 H 0.5629 0.5697 0.1986 0.1008 Uiso 1.0 2 calc R . .
H102 H 0.5206 0.7046 0.2565 0.0841 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C16 1.230(4) yes . .
O2 C32 1.229(4) yes . .
O3 C48 1.233(4) yes . .
O4 C64 1.219(4) yes . .
O5 C80 1.265(6) yes . .
O6 C96 1.233(4) yes . .
N1 C12 1.428(4) yes . .
N1 C15 1.469(4) yes . .
N1 C16 1.359(4) yes . .
N2 C28 1.422(4) yes . .
N2 C31 1.482(5) yes . .
N2 C32 1.378(5) yes . .
N3 C44 1.426(4) yes . .
N3 C47 1.463(4) yes . .
N3 C48 1.365(4) yes . .
N4 C60 1.434(4) yes . .
N4 C63 1.461(4) yes . .
N4 C64 1.368(4) yes . .
N5 C76 1.437(5) yes . .
N5 C79 1.472(7) yes . .
N5 C80 1.405(8) yes . .
N6 C92 1.435(4) yes . .
N6 C95 1.490(5) yes . .
N6 C96 1.348(5) yes . .
C1 C2 1.415(4) yes . .
C1 C6 1.411(4) yes . .
C1 C7 1.443(4) yes . .
C2 C3 1.405(4) yes . .
C2 C23 1.440(4) yes . .
C3 C4 1.415(4) yes . .
C3 C39 1.435(4) yes . .
C4 C5 1.402(4) yes . .
C4 C55 1.434(4) yes . .
C5 C6 1.409(4) yes . .
C5 C71 1.443(4) yes . .
C6 C87 1.423(4) yes . .
C7 C8 1.177(4) yes . .
C8 C9 1.432(4) yes . .
C9 C10 1.398(4) yes . .
C9 C14 1.396(4) yes . .
C10 C11 1.377(4) yes . .
C11 C12 1.390(4) yes . .
C12 C13 1.385(4) yes . .
C13 C14 1.381(4) yes . .
C16 C17 1.504(5) yes . .
C17 C18 1.390(4) yes . .
C17 C22 1.383(5) yes . .
C18 C19 1.379(5) yes . .
C19 C20 1.363(7) yes . .
C20 C21 1.393(6) yes . .
C21 C22 1.390(6) yes . .
C23 C24 1.178(4) yes . .
C24 C25 1.438(4) yes . .
C25 C26 1.393(4) yes . .
C25 C30 1.388(4) yes . .
C26 C27 1.378(4) yes . .
C27 C28 1.397(4) yes . .
C28 C29 1.388(5) yes . .
C29 C30 1.386(5) yes . .
C32 C33 1.482(5) yes . .
C33 C34 1.396(5) yes . .
C33 C38 1.395(5) yes . .
C34 C35 1.388(5) yes . .
C35 C36 1.378(6) yes . .
C36 C37 1.377(6) yes . .
C37 C38 1.391(6) yes . .
C39 C40 1.186(4) yes . .
C40 C41 1.435(4) yes . .
C41 C42 1.396(4) yes . .
C41 C46 1.397(5) yes . .
C42 C43 1.388(4) yes . .
C43 C44 1.385(5) yes . .
C44 C45 1.388(4) yes . .
C45 C46 1.389(5) yes . .
C48 C49 1.497(4) yes . .
C49 C50 1.396(4) yes . .
C49 C54 1.380(5) yes . .
C50 C51 1.380(5) yes . .
C51 C52 1.376(6) yes . .
C52 C53 1.383(5) yes . .
C53 C54 1.372(5) yes . .
C55 C56 1.179(4) yes . .
C56 C57 1.436(4) yes . .
C57 C58 1.381(4) yes . .
C57 C62 1.392(5) yes . .
C58 C59 1.378(4) yes . .
C59 C60 1.370(5) yes . .
C60 C61 1.388(5) yes . .
C61 C62 1.369(5) yes . .
C64 C65 1.507(5) yes . .
C65 C66 1.373(4) yes . .
C65 C70 1.392(5) yes . .
C66 C67 1.394(6) yes . .
C67 C68 1.359(7) yes . .
C68 C69 1.382(6) yes . .
C69 C70 1.377(6) yes . .
C71 C72 1.183(4) yes . .
C72 C73 1.438(4) yes . .
C73 C74 1.396(4) yes . .
C73 C78 1.390(4) yes . .
C74 C75 1.374(5) yes . .
C75 C76 1.385(5) yes . .
C76 C77 1.385(5) yes . .
C77 C78 1.376(5) yes . .
C80 C81 1.477(10) yes . .
C81 C82 1.355(8) yes . .
C81 C86 1.375(10) yes . .
C82 C83 1.401(8) yes . .
C83 C84 1.433(16) yes . .
C84 C85 1.45(3) yes . .
C85 C86 1.22(2) yes . .
C87 C88 1.188(4) yes . .
C88 C89 1.434(4) yes . .
C89 C90 1.385(4) yes . .
C89 C94 1.404(5) yes . .
C90 C91 1.383(4) yes . .
C91 C92 1.384(5) yes . .
C92 C93 1.380(5) yes . .
C93 C94 1.391(5) yes . .
C96 C97 1.497(5) yes . .
C97 C98 1.398(5) yes . .
C97 C102 1.380(5) yes . .
C98 C99 1.384(5) yes . .
C99 C100 1.388(6) yes . .
C100 C101 1.392(7) yes . .
C101 C102 1.365(7) yes . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47A 0.980 no . .
C47 H47B 0.980 no . .
C47 H47C 0.980 no . .
C50 H50 0.950 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C58 H58 0.950 no . .
C59 H59 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C63 H63A 0.980 no . .
C63 H63B 0.980 no . .
C63 H63C 0.980 no . .
C66 H66 0.950 no . .
C67 H67 0.950 no . .
C68 H68 0.950 no . .
C69 H69 0.950 no . .
C70 H70 0.950 no . .
C74 H74 0.950 no . .
C75 H75 0.950 no . .
C77 H77 0.950 no . .
C78 H78 0.950 no . .
C79 H79A 0.980 no . .
C79 H79B 0.980 no . .
C79 H79C 0.980 no . .
C82 H82 0.950 no . .
C83 H83 0.950 no . .
C84 H84 0.950 no . .
C85 H85 0.950 no . .
C86 H86 0.950 no . .
C90 H90 0.950 no . .
C91 H91 0.950 no . .
C93 H93 0.950 no . .
C94 H94 0.950 no . .
C95 H95A 0.980 no . .
C95 H95B 0.980 no . .
C95 H95C 0.980 no . .
C98 H98 0.950 no . .
C99 H99 0.950 no . .
C100 H100 0.950 no . .
C101 H101 0.950 no . .
C102 H102 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C12 N1 C15 116.7(3) yes . . .
C12 N1 C16 124.0(3) yes . . .
C15 N1 C16 118.8(3) yes . . .
C28 N2 C31 116.9(3) yes . . .
C28 N2 C32 125.5(3) yes . . .
C31 N2 C32 117.6(3) yes . . .
C44 N3 C47 116.9(3) yes . . .
C44 N3 C48 124.2(3) yes . . .
C47 N3 C48 118.8(3) yes . . .
C60 N4 C63 115.8(3) yes . . .
C60 N4 C64 119.4(3) yes . . .
C63 N4 C64 118.2(3) yes . . .
C76 N5 C79 117.4(4) yes . . .
C76 N5 C80 121.3(4) yes . . .
C79 N5 C80 121.1(4) yes . . .
C92 N6 C95 116.3(3) yes . . .
C92 N6 C96 124.4(3) yes . . .
C95 N6 C96 119.2(3) yes . . .
C2 C1 C6 119.7(2) yes . . .
C2 C1 C7 120.2(3) yes . . .
C6 C1 C7 120.0(3) yes . . .
C1 C2 C3 120.2(3) yes . . .
C1 C2 C23 121.5(3) yes . . .
C3 C2 C23 118.3(3) yes . . .
C2 C3 C4 119.9(3) yes . . .
C2 C3 C39 119.9(3) yes . . .
C4 C3 C39 120.2(3) yes . . .
C3 C4 C5 120.0(2) yes . . .
C3 C4 C55 119.0(3) yes . . .
C5 C4 C55 121.0(3) yes . . .
C4 C5 C6 120.3(3) yes . . .
C4 C5 C71 121.7(3) yes . . .
C6 C5 C71 118.0(3) yes . . .
C1 C6 C5 119.9(3) yes . . .
C1 C6 C87 119.8(2) yes . . .
C5 C6 C87 120.3(3) yes . . .
C1 C7 C8 179.3(3) yes . . .
C7 C8 C9 178.3(3) yes . . .
C8 C9 C10 121.0(3) yes . . .
C8 C9 C14 121.0(3) yes . . .
C10 C9 C14 118.0(3) yes . . .
C9 C10 C11 121.3(3) yes . . .
C10 C11 C12 119.9(3) yes . . .
N1 C12 C11 120.9(3) yes . . .
N1 C12 C13 119.6(3) yes . . .
C11 C12 C13 119.4(3) yes . . .
C12 C13 C14 120.6(3) yes . . .
C9 C14 C13 120.7(3) yes . . .
O1 C16 N1 121.8(3) yes . . .
O1 C16 C17 120.7(3) yes . . .
N1 C16 C17 117.4(3) yes . . .
C16 C17 C18 120.4(3) yes . . .
C16 C17 C22 120.1(3) yes . . .
C18 C17 C22 119.1(3) yes . . .
C17 C18 C19 120.4(4) yes . . .
C18 C19 C20 120.7(4) yes . . .
C19 C20 C21 119.7(4) yes . . .
C20 C21 C22 119.9(4) yes . . .
C17 C22 C21 120.2(4) yes . . .
C2 C23 C24 174.6(3) yes . . .
C23 C24 C25 176.5(3) yes . . .
C24 C25 C26 119.6(3) yes . . .
C24 C25 C30 121.8(3) yes . . .
C26 C25 C30 118.6(3) yes . . .
C25 C26 C27 120.9(3) yes . . .
C26 C27 C28 120.3(3) yes . . .
N2 C28 C27 121.3(3) yes . . .
N2 C28 C29 119.6(3) yes . . .
C27 C28 C29 119.0(3) yes . . .
C28 C29 C30 120.3(3) yes . . .
C25 C30 C29 120.8(3) yes . . .
O2 C32 N2 120.7(3) yes . . .
O2 C32 C33 119.9(3) yes . . .
N2 C32 C33 119.4(3) yes . . .
C32 C33 C34 122.3(3) yes . . .
C32 C33 C38 118.7(3) yes . . .
C34 C33 C38 118.8(3) yes . . .
C33 C34 C35 120.0(3) yes . . .
C34 C35 C36 121.0(4) yes . . .
C35 C36 C37 119.1(4) yes . . .
C36 C37 C38 121.0(4) yes . . .
C33 C38 C37 120.0(4) yes . . .
C3 C39 C40 178.5(3) yes . . .
C39 C40 C41 177.8(3) yes . . .
C40 C41 C42 119.9(3) yes . . .
C40 C41 C46 121.4(3) yes . . .
C42 C41 C46 118.7(3) yes . . .
C41 C42 C43 120.9(3) yes . . .
C42 C43 C44 120.0(3) yes . . .
N3 C44 C43 121.4(3) yes . . .
N3 C44 C45 119.0(3) yes . . .
C43 C44 C45 119.6(3) yes . . .
C44 C45 C46 120.7(3) yes . . .
C41 C46 C45 120.0(3) yes . . .
O3 C48 N3 120.5(3) yes . . .
O3 C48 C49 119.8(3) yes . . .
N3 C48 C49 119.6(3) yes . . .
C48 C49 C50 122.6(3) yes . . .
C48 C49 C54 118.4(3) yes . . .
C50 C49 C54 118.8(3) yes . . .
C49 C50 C51 119.9(3) yes . . .
C50 C51 C52 120.1(3) yes . . .
C51 C52 C53 120.5(4) yes . . .
C52 C53 C54 119.1(4) yes . . .
C49 C54 C53 121.5(3) yes . . .
C4 C55 C56 174.9(4) yes . . .
C55 C56 C57 175.2(4) yes . . .
C56 C57 C58 121.7(3) yes . . .
C56 C57 C62 120.2(3) yes . . .
C58 C57 C62 118.1(3) yes . . .
C57 C58 C59 120.9(3) yes . . .
C58 C59 C60 120.5(3) yes . . .
N4 C60 C59 119.8(3) yes . . .
N4 C60 C61 120.9(3) yes . . .
C59 C60 C61 119.2(3) yes . . .
C60 C61 C62 120.1(4) yes . . .
C57 C62 C61 121.0(3) yes . . .
O4 C64 N4 122.8(3) yes . . .
O4 C64 C65 122.0(3) yes . . .
N4 C64 C65 115.0(3) yes . . .
C64 C65 C66 119.7(3) yes . . .
C64 C65 C70 120.7(3) yes . . .
C66 C65 C70 119.3(3) yes . . .
C65 C66 C67 120.3(4) yes . . .
C66 C67 C68 119.7(4) yes . . .
C67 C68 C69 120.9(4) yes . . .
C68 C69 C70 119.4(4) yes . . .
C65 C70 C69 120.4(4) yes . . .
C5 C71 C72 172.1(3) yes . . .
C71 C72 C73 176.2(3) yes . . .
C72 C73 C74 118.9(3) yes . . .
C72 C73 C78 122.6(3) yes . . .
C74 C73 C78 118.5(3) yes . . .
C73 C74 C75 121.1(3) yes . . .
C74 C75 C76 119.6(3) yes . . .
N5 C76 C75 121.0(3) yes . . .
N5 C76 C77 118.9(3) yes . . .
C75 C76 C77 120.0(3) yes . . .
C76 C77 C78 120.1(3) yes . . .
C73 C78 C77 120.6(3) yes . . .
O5 C80 N5 114.7(6) yes . . .
O5 C80 C81 124.0(6) yes . . .
N5 C80 C81 121.3(4) yes . . .
C80 C81 C82 119.2(5) yes . . .
C80 C81 C86 119.5(6) yes . . .
C82 C81 C86 121.0(7) yes . . .
C81 C82 C83 119.2(6) yes . . .
C82 C83 C84 116.7(8) yes . . .
C83 C84 C85 119.3(10) yes . . .
C84 C85 C86 118.7(14) yes . . .
C81 C86 C85 124.8(11) yes . . .
C6 C87 C88 177.4(3) yes . . .
C87 C88 C89 173.3(3) yes . . .
C88 C89 C90 118.8(3) yes . . .
C88 C89 C94 122.2(3) yes . . .
C90 C89 C94 119.0(3) yes . . .
C89 C90 C91 121.2(3) yes . . .
C90 C91 C92 119.4(3) yes . . .
N6 C92 C91 119.9(3) yes . . .
N6 C92 C93 119.7(3) yes . . .
C91 C92 C93 120.3(3) yes . . .
C92 C93 C94 120.4(4) yes . . .
C89 C94 C93 119.5(3) yes . . .
O6 C96 N6 120.6(3) yes . . .
O6 C96 C97 120.4(3) yes . . .
N6 C96 C97 119.0(3) yes . . .
C96 C97 C98 121.4(3) yes . . .
C96 C97 C102 118.7(4) yes . . .
C98 C97 C102 119.8(3) yes . . .
C97 C98 C99 119.8(3) yes . . .
C98 C99 C100 119.8(4) yes . . .
C99 C100 C101 119.7(4) yes . . .
C100 C101 C102 120.5(4) yes . . .
C97 C102 C101 120.3(4) yes . . .
C9 C10 H10 119.319 no . . .
C11 C10 H10 119.334 no . . .
C10 C11 H11 120.031 no . . .
C12 C11 H11 120.032 no . . .
C12 C13 H13 119.697 no . . .
C14 C13 H13 119.686 no . . .
C9 C14 H14 119.668 no . . .
C13 C14 H14 119.671 no . . .
N1 C15 H15A 109.466 no . . .
N1 C15 H15B 109.473 no . . .
N1 C15 H15C 109.475 no . . .
H15A C15 H15B 109.469 no . . .
H15A C15 H15C 109.467 no . . .
H15B C15 H15C 109.478 no . . .
C17 C18 H18 119.803 no . . .
C19 C18 H18 119.798 no . . .
C18 C19 H19 119.630 no . . .
C20 C19 H19 119.642 no . . .
C19 C20 H20 120.162 no . . .
C21 C20 H20 120.149 no . . .
C20 C21 H21 120.070 no . . .
C22 C21 H21 120.063 no . . .
C17 C22 H22 119.914 no . . .
C21 C22 H22 119.911 no . . .
C25 C26 H26 119.535 no . . .
C27 C26 H26 119.527 no . . .
C26 C27 H27 119.864 no . . .
C28 C27 H27 119.868 no . . .
C28 C29 H29 119.853 no . . .
C30 C29 H29 119.845 no . . .
C25 C30 H30 119.599 no . . .
C29 C30 H30 119.593 no . . .
N2 C31 H31A 109.481 no . . .
N2 C31 H31B 109.466 no . . .
N2 C31 H31C 109.467 no . . .
H31A C31 H31B 109.477 no . . .
H31A C31 H31C 109.469 no . . .
H31B C31 H31C 109.467 no . . .
C33 C34 H34 120.005 no . . .
C35 C34 H34 120.000 no . . .
C34 C35 H35 119.479 no . . .
C36 C35 H35 119.484 no . . .
C35 C36 H36 120.431 no . . .
C37 C36 H36 120.430 no . . .
C36 C37 H37 119.531 no . . .
C38 C37 H37 119.514 no . . .
C33 C38 H38 120.004 no . . .
C37 C38 H38 120.016 no . . .
C41 C42 H42 119.554 no . . .
C43 C42 H42 119.562 no . . .
C42 C43 H43 119.990 no . . .
C44 C43 H43 119.982 no . . .
C44 C45 H45 119.653 no . . .
C46 C45 H45 119.640 no . . .
C41 C46 H46 119.968 no . . .
C45 C46 H46 119.991 no . . .
N3 C47 H47A 109.474 no . . .
N3 C47 H47B 109.461 no . . .
N3 C47 H47C 109.459 no . . .
H47A C47 H47B 109.478 no . . .
H47A C47 H47C 109.482 no . . .
H47B C47 H47C 109.472 no . . .
C49 C50 H50 120.062 no . . .
C51 C50 H50 120.045 no . . .
C50 C51 H51 119.945 no . . .
C52 C51 H51 119.951 no . . .
C51 C52 H52 119.761 no . . .
C53 C52 H52 119.758 no . . .
C52 C53 H53 120.429 no . . .
C54 C53 H53 120.431 no . . .
C49 C54 H54 119.269 no . . .
C53 C54 H54 119.275 no . . .
C57 C58 H58 119.562 no . . .
C59 C58 H58 119.567 no . . .
C58 C59 H59 119.734 no . . .
C60 C59 H59 119.748 no . . .
C60 C61 H61 119.936 no . . .
C62 C61 H61 119.925 no . . .
C57 C62 H62 119.477 no . . .
C61 C62 H62 119.484 no . . .
N4 C63 H63A 109.471 no . . .
N4 C63 H63B 109.475 no . . .
N4 C63 H63C 109.465 no . . .
H63A C63 H63B 109.467 no . . .
H63A C63 H63C 109.472 no . . .
H63B C63 H63C 109.477 no . . .
C65 C66 H66 119.870 no . . .
C67 C66 H66 119.872 no . . .
C66 C67 H67 120.152 no . . .
C68 C67 H67 120.150 no . . .
C67 C68 H68 119.547 no . . .
C69 C68 H68 119.532 no . . .
C68 C69 H69 120.290 no . . .
C70 C69 H69 120.302 no . . .
C65 C70 H70 119.820 no . . .
C69 C70 H70 119.819 no . . .
C73 C74 H74 119.464 no . . .
C75 C74 H74 119.467 no . . .
C74 C75 H75 120.181 no . . .
C76 C75 H75 120.186 no . . .
C76 C77 H77 119.938 no . . .
C78 C77 H77 119.950 no . . .
C73 C78 H78 119.685 no . . .
C77 C78 H78 119.677 no . . .
N5 C79 H79A 109.474 no . . .
N5 C79 H79B 109.470 no . . .
N5 C79 H79C 109.471 no . . .
H79A C79 H79B 109.481 no . . .
H79A C79 H79C 109.467 no . . .
H79B C79 H79C 109.465 no . . .
C81 C82 H82 120.377 no . . .
C83 C82 H82 120.382 no . . .
C82 C83 H83 121.657 no . . .
C84 C83 H83 121.641 no . . .
C83 C84 H84 120.370 no . . .
C85 C84 H84 120.358 no . . .
C84 C85 H85 120.646 no . . .
C86 C85 H85 120.642 no . . .
C81 C86 H86 117.603 no . . .
C85 C86 H86 117.607 no . . .
C89 C90 H90 119.388 no . . .
C91 C90 H90 119.383 no . . .
C90 C91 H91 120.283 no . . .
C92 C91 H91 120.283 no . . .
C92 C93 H93 119.789 no . . .
C94 C93 H93 119.784 no . . .
C89 C94 H94 120.243 no . . .
C93 C94 H94 120.236 no . . .
N6 C95 H95A 109.465 no . . .
N6 C95 H95B 109.468 no . . .
N6 C95 H95C 109.473 no . . .
H95A C95 H95B 109.467 no . . .
H95A C95 H95C 109.474 no . . .
H95B C95 H95C 109.481 no . . .
C97 C98 H98 120.089 no . . .
C99 C98 H98 120.093 no . . .
C98 C99 H99 120.104 no . . .
C100 C99 H99 120.109 no . . .
C99 C100 H100 120.162 no . . .
C101 C100 H100 120.170 no . . .
C100 C101 H101 119.726 no . . .
C102 C101 H101 119.729 no . . .
C97 C102 H102 119.846 no . . .
C101 C102 H102 119.831 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C15 N1 C12 C11 -115.0(3) no . . . .
C15 N1 C12 C13 60.5(3) no . . . .
C12 N1 C16 O1 -165.6(3) no . . . .
C12 N1 C16 C17 18.1(4) no . . . .
C16 N1 C12 C11 57.4(4) no . . . .
C16 N1 C12 C13 -127.0(3) no . . . .
C15 N1 C16 O1 6.7(4) no . . . .
C15 N1 C16 C17 -169.5(2) no . . . .
C31 N2 C28 C27 -144.4(3) no . . . .
C31 N2 C28 C29 32.4(4) no . . . .
C28 N2 C32 O2 -165.6(3) no . . . .
C28 N2 C32 C33 17.9(5) no . . . .
C32 N2 C28 C27 34.7(5) no . . . .
C32 N2 C28 C29 -148.5(3) no . . . .
C31 N2 C32 O2 13.5(5) no . . . .
C31 N2 C32 C33 -163.1(3) no . . . .
C47 N3 C44 C43 -128.4(3) no . . . .
C47 N3 C44 C45 50.0(4) no . . . .
C44 N3 C48 O3 -178.6(3) no . . . .
C44 N3 C48 C49 1.7(5) no . . . .
C48 N3 C44 C43 50.4(4) no . . . .
C48 N3 C44 C45 -131.2(3) no . . . .
C47 N3 C48 O3 0.2(5) no . . . .
C47 N3 C48 C49 -179.5(3) no . . . .
C63 N4 C60 C59 88.4(3) no . . . .
C63 N4 C60 C61 -89.0(3) no . . . .
C60 N4 C64 O4 144.7(3) no . . . .
C60 N4 C64 C65 -40.2(4) no . . . .
C64 N4 C60 C59 -62.6(4) no . . . .
C64 N4 C60 C61 120.0(3) no . . . .
C63 N4 C64 O4 -5.6(5) no . . . .
C63 N4 C64 C65 169.5(3) no . . . .
C79 N5 C76 C75 130.3(4) no . . . .
C79 N5 C76 C77 -46.7(5) no . . . .
C76 N5 C80 O5 166.6(4) no . . . .
C76 N5 C80 C81 -14.5(8) no . . . .
C80 N5 C76 C75 -43.9(6) no . . . .
C80 N5 C76 C77 139.1(4) no . . . .
C79 N5 C80 O5 -7.4(8) no . . . .
C79 N5 C80 C81 171.5(5) no . . . .
C95 N6 C92 C91 128.3(4) no . . . .
C95 N6 C92 C93 -49.0(4) no . . . .
C92 N6 C96 O6 172.7(3) no . . . .
C92 N6 C96 C97 -7.8(6) no . . . .
C96 N6 C92 C91 -48.5(5) no . . . .
C96 N6 C92 C93 134.2(4) no . . . .
C95 N6 C96 O6 -4.0(6) no . . . .
C95 N6 C96 C97 175.5(4) no . . . .
C2 C1 C6 C5 2.0(4) no . . . .
C2 C1 C6 C87 -178.4(2) no . . . .
C6 C1 C2 C3 -1.7(4) no . . . .
C6 C1 C2 C23 179.7(2) no . . . .
C7 C1 C2 C3 179.0(2) no . . . .
C7 C1 C2 C23 0.4(4) no . . . .
C7 C1 C6 C5 -178.7(2) no . . . .
C7 C1 C6 C87 0.9(4) no . . . .
C1 C2 C3 C4 1.0(4) no . . . .
C1 C2 C3 C39 -179.2(2) no . . . .
C23 C2 C3 C4 179.6(2) no . . . .
C23 C2 C3 C39 -0.6(4) no . . . .
C2 C3 C4 C5 -0.5(4) no . . . .
C2 C3 C4 C55 177.5(2) no . . . .
C39 C3 C4 C5 179.7(2) no . . . .
C39 C3 C4 C55 -2.3(4) no . . . .
C3 C4 C5 C6 0.8(4) no . . . .
C3 C4 C5 C71 179.8(2) no . . . .
C55 C4 C5 C6 -177.1(2) no . . . .
C55 C4 C5 C71 1.8(4) no . . . .
C4 C5 C6 C1 -1.6(4) no . . . .
C4 C5 C6 C87 178.8(2) no . . . .
C71 C5 C6 C1 179.5(2) no . . . .
C71 C5 C6 C87 -0.2(4) no . . . .
C8 C9 C10 C11 179.9(3) no . . . .
C8 C9 C14 C13 -178.6(3) no . . . .
C10 C9 C14 C13 2.1(4) no . . . .
C14 C9 C10 C11 -0.8(4) no . . . .
C9 C10 C11 C12 -1.6(4) no . . . .
C10 C11 C12 N1 178.3(3) no . . . .
C10 C11 C12 C13 2.7(4) no . . . .
N1 C12 C13 C14 -177.0(2) no . . . .
C11 C12 C13 C14 -1.4(4) no . . . .
C12 C13 C14 C9 -1.0(5) no . . . .
O1 C16 C17 C18 -125.2(3) no . . . .
O1 C16 C17 C22 48.0(4) no . . . .
N1 C16 C17 C18 51.1(4) no . . . .
N1 C16 C17 C22 -135.8(3) no . . . .
C16 C17 C18 C19 173.3(3) no . . . .
C16 C17 C22 C21 -174.8(3) no . . . .
C18 C17 C22 C21 -1.6(5) no . . . .
C22 C17 C18 C19 0.1(5) no . . . .
C17 C18 C19 C20 1.4(5) no . . . .
C18 C19 C20 C21 -1.4(6) no . . . .
C19 C20 C21 C22 -0.1(6) no . . . .
C20 C21 C22 C17 1.6(6) no . . . .
C24 C25 C26 C27 -178.3(3) no . . . .
C24 C25 C30 C29 -179.9(3) no . . . .
C26 C25 C30 C29 1.4(5) no . . . .
C30 C25 C26 C27 0.4(5) no . . . .
C25 C26 C27 C28 -2.5(5) no . . . .
C26 C27 C28 N2 179.6(3) no . . . .
C26 C27 C28 C29 2.8(5) no . . . .
N2 C28 C29 C30 -177.9(3) no . . . .
C27 C28 C29 C30 -1.0(5) no . . . .
C28 C29 C30 C25 -1.1(5) no . . . .
O2 C32 C33 C34 -131.4(4) no . . . .
O2 C32 C33 C38 44.6(5) no . . . .
N2 C32 C33 C34 45.1(5) no . . . .
N2 C32 C33 C38 -138.9(3) no . . . .
C32 C33 C34 C35 177.9(3) no . . . .
C32 C33 C38 C37 -178.6(3) no . . . .
C34 C33 C38 C37 -2.5(6) no . . . .
C38 C33 C34 C35 1.9(5) no . . . .
C33 C34 C35 C36 0.2(6) no . . . .
C34 C35 C36 C37 -1.7(6) no . . . .
C35 C36 C37 C38 1.1(7) no . . . .
C36 C37 C38 C33 1.0(7) no . . . .
C40 C41 C42 C43 -179.6(2) no . . . .
C40 C41 C46 C45 -178.7(3) no . . . .
C42 C41 C46 C45 1.9(4) no . . . .
C46 C41 C42 C43 -0.2(4) no . . . .
C41 C42 C43 C44 -1.2(4) no . . . .
C42 C43 C44 N3 179.3(2) no . . . .
C42 C43 C44 C45 1.0(4) no . . . .
N3 C44 C45 C46 -177.7(3) no . . . .
C43 C44 C45 C46 0.7(4) no . . . .
C44 C45 C46 C41 -2.2(5) no . . . .
O3 C48 C49 C50 -117.6(4) no . . . .
O3 C48 C49 C54 59.1(4) no . . . .
N3 C48 C49 C50 62.1(4) no . . . .
N3 C48 C49 C54 -121.2(3) no . . . .
C48 C49 C50 C51 174.4(3) no . . . .
C48 C49 C54 C53 -176.8(3) no . . . .
C50 C49 C54 C53 -0.0(5) no . . . .
C54 C49 C50 C51 -2.3(5) no . . . .
C49 C50 C51 C52 2.0(5) no . . . .
C50 C51 C52 C53 0.5(5) no . . . .
C51 C52 C53 C54 -2.8(6) no . . . .
C52 C53 C54 C49 2.5(5) no . . . .
C56 C57 C58 C59 -179.4(3) no . . . .
C56 C57 C62 C61 179.4(3) no . . . .
C58 C57 C62 C61 -3.2(5) no . . . .
C62 C57 C58 C59 3.3(5) no . . . .
C57 C58 C59 C60 -0.4(5) no . . . .
C58 C59 C60 N4 179.7(3) no . . . .
C58 C59 C60 C61 -2.8(5) no . . . .
N4 C60 C61 C62 -179.6(3) no . . . .
C59 C60 C61 C62 2.9(5) no . . . .
C60 C61 C62 C57 0.1(5) no . . . .
O4 C64 C65 C66 126.7(3) no . . . .
O4 C64 C65 C70 -47.2(4) no . . . .
N4 C64 C65 C66 -48.5(4) no . . . .
N4 C64 C65 C70 137.6(3) no . . . .
C64 C65 C66 C67 -174.6(3) no . . . .
C64 C65 C70 C69 176.0(3) no . . . .
C66 C65 C70 C69 2.1(5) no . . . .
C70 C65 C66 C67 -0.6(5) no . . . .
C65 C66 C67 C68 -0.9(5) no . . . .
C66 C67 C68 C69 0.8(6) no . . . .
C67 C68 C69 C70 0.7(6) no . . . .
C68 C69 C70 C65 -2.2(6) no . . . .
C72 C73 C74 C75 177.1(3) no . . . .
C72 C73 C78 C77 -177.9(3) no . . . .
C74 C73 C78 C77 1.0(5) no . . . .
C78 C73 C74 C75 -1.9(4) no . . . .
C73 C74 C75 C76 1.7(5) no . . . .
C74 C75 C76 N5 -177.6(3) no . . . .
C74 C75 C76 C77 -0.6(5) no . . . .
N5 C76 C77 C78 176.8(3) no . . . .
C75 C76 C77 C78 -0.2(5) no . . . .
C76 C77 C78 C73 0.0(5) no . . . .
O5 C80 C81 C82 126.5(6) no . . . .
O5 C80 C81 C86 -47.7(10) no . . . .
N5 C80 C81 C82 -52.4(9) no . . . .
N5 C80 C81 C86 133.5(5) no . . . .
C80 C81 C82 C83 -176.1(5) no . . . .
C80 C81 C86 C85 174.4(8) no . . . .
C82 C81 C86 C85 0.4(13) no . . . .
C86 C81 C82 C83 -2.0(10) no . . . .
C81 C82 C83 C84 -0.6(9) no . . . .
C82 C83 C84 C85 4.4(13) no . . . .
C83 C84 C85 C86 -6(3) no . . . .
C84 C85 C86 C81 4(3) no . . . .
C88 C89 C90 C91 -177.5(2) no . . . .
C88 C89 C94 C93 177.2(3) no . . . .
C90 C89 C94 C93 -0.9(4) no . . . .
C94 C89 C90 C91 0.6(4) no . . . .
C89 C90 C91 C92 0.7(4) no . . . .
C90 C91 C92 N6 -178.9(3) no . . . .
C90 C91 C92 C93 -1.6(4) no . . . .
N6 C92 C93 C94 178.7(3) no . . . .
C91 C92 C93 C94 1.3(5) no . . . .
C92 C93 C94 C89 -0.1(5) no . . . .
O6 C96 C97 C98 125.2(4) no . . . .
O6 C96 C97 C102 -53.2(5) no . . . .
N6 C96 C97 C98 -54.2(5) no . . . .
N6 C96 C97 C102 127.3(4) no . . . .
C96 C97 C98 C99 -179.7(3) no . . . .
C96 C97 C102 C101 -179.6(3) no . . . .
C98 C97 C102 C101 1.9(6) no . . . .
C102 C97 C98 C99 -1.3(5) no . . . .
C97 C98 C99 C100 0.5(5) no . . . .
C98 C99 C100 C101 -0.3(6) no . . . .
C99 C100 C101 C102 0.9(7) no . . . .
C100 C101 C102 C97 -1.7(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C12 3.573(4) no . .
O1 C15 2.728(4) no . .
O1 C18 3.473(4) no . .
O1 C22 2.973(5) no . .
O2 C28 3.583(4) no . .
O2 C31 2.718(5) no . .
O2 C34 3.502(4) no . .
O2 C38 2.901(5) no . .
O3 C44 3.581(4) no . .
O3 C47 2.706(4) no . .
O3 C50 3.448(4) no . .
O3 C54 2.991(5) no . .
O4 C60 3.488(4) no . .
O4 C63 2.734(5) no . .
O4 C66 3.463(4) no . .
O4 C70 3.004(5) no . .
O5 C76 3.572(5) no . .
O5 C79 2.700(8) no . .
O5 C82 3.475(7) no . .
O5 C86 3.005(11) no . .
O6 C92 3.575(4) no . .
O6 C95 2.714(6) no . .
O6 C98 3.484(4) no . .
O6 C102 2.968(6) no . .
N1 C18 3.018(4) no . .
N1 C22 3.596(5) no . .
N2 C34 3.045(5) no . .
N3 C50 3.168(4) no . .
N3 C54 3.518(4) no . .
N4 C66 2.940(4) no . .
N5 C82 3.057(7) no . .
N6 C98 3.074(4) no . .
N6 C102 3.535(5) no . .
C1 C4 2.821(4) no . .
C1 C24 3.598(4) no . .
C1 C88 3.512(4) no . .
C2 C5 2.815(4) no . .
C2 C8 3.552(4) no . .
C2 C40 3.533(4) no . .
C3 C6 2.821(4) no . .
C3 C24 3.469(4) no . .
C3 C56 3.489(4) no . .
C4 C40 3.554(4) no . .
C5 C56 3.571(4) no . .
C5 C88 3.554(4) no . .
C6 C8 3.540(4) no . .
C6 C72 3.449(4) no . .
C7 C10 3.531(4) no . .
C7 C14 3.545(4) no . .
C7 C23 2.893(4) no . .
C7 C87 2.839(4) no . .
C7 C88 3.541(4) no . .
C8 C87 3.575(4) no . .
C9 C12 2.798(4) no . .
C10 C13 2.757(5) no . .
C11 C14 2.770(4) no . .
C11 C15 3.509(4) no . .
C11 C16 3.109(4) no . .
C11 C17 3.187(4) no . .
C11 C18 3.536(4) no . .
C12 C17 2.883(4) no . .
C12 C18 3.063(4) no . .
C13 C15 3.049(4) no . .
C13 C16 3.549(5) no . .
C13 C18 3.593(5) no . .
C17 C20 2.779(6) no . .
C18 C21 2.758(6) no . .
C19 C22 2.760(5) no . .
C23 C26 3.495(4) no . .
C23 C30 3.568(4) no . .
C23 C39 2.804(4) no . .
C23 C40 3.531(4) no . .
C24 C39 3.451(4) no . .
C25 C28 2.798(4) no . .
C26 C29 2.766(4) no . .
C27 C30 2.766(4) no . .
C27 C32 3.028(5) no . .
C27 C33 2.977(5) no . .
C27 C34 3.122(5) no . .
C28 C33 2.958(5) no . .
C28 C34 3.097(5) no . .
C29 C31 2.868(5) no . .
C33 C36 2.797(5) no . .
C34 C37 2.764(6) no . .
C35 C38 2.764(6) no . .
C39 C42 3.514(4) no . .
C39 C46 3.568(5) no . .
C39 C55 2.833(4) no . .
C39 C56 3.499(4) no . .
C40 C55 3.585(4) no . .
C41 C44 2.798(4) no . .
C42 C45 2.764(5) no . .
C43 C46 2.780(4) no . .
C43 C47 3.593(5) no . .
C43 C48 3.078(4) no . .
C43 C49 2.991(4) no . .
C43 C50 3.276(4) no . .
C44 C49 2.910(4) no . .
C44 C50 3.177(4) no . .
C45 C47 2.960(4) no . .
C45 C48 3.573(5) no . .
C49 C52 2.766(5) no . .
C50 C53 2.770(5) no . .
C51 C54 2.750(5) no . .
C55 C58 3.562(4) no . .
C55 C62 3.499(5) no . .
C55 C71 2.899(4) no . .
C57 C60 2.783(4) no . .
C58 C61 2.748(5) no . .
C59 C62 2.745(5) no . .
C59 C63 3.260(5) no . .
C59 C64 3.048(4) no . .
C59 C65 3.385(4) no . .
C60 C65 2.854(4) no . .
C60 C66 3.151(4) no . .
C61 C63 3.292(5) no . .
C61 C64 3.493(5) no . .
C61 C66 3.370(5) no . .
C65 C68 2.759(6) no . .
C66 C69 2.760(6) no . .
C67 C70 2.757(5) no . .
C71 C74 3.486(4) no . .
C71 C78 3.592(4) no . .
C71 C87 2.804(4) no . .
C71 C88 3.576(4) no . .
C72 C87 3.413(4) no . .
C73 C76 2.780(5) no . .
C74 C77 2.758(5) no . .
C75 C78 2.769(5) no . .
C75 C80 3.016(7) no . .
C75 C81 2.995(8) no . .
C75 C82 3.253(7) no . .
C76 C81 2.937(8) no . .
C76 C82 3.095(7) no . .
C77 C79 2.959(7) no . .
C81 C84 2.708(11) no . .
C82 C85 2.775(17) no . .
C83 C86 2.749(12) no . .
C87 C90 3.457(4) no . .
C89 C92 2.782(4) no . .
C90 C93 2.762(5) no . .
C91 C94 2.784(5) no . .
C91 C96 3.039(5) no . .
C91 C97 2.971(4) no . .
C91 C98 3.206(5) no . .
C92 C97 2.892(4) no . .
C92 C98 3.068(4) no . .
C93 C95 2.973(5) no . .
C93 C96 3.582(5) no . .
C97 C100 2.769(6) no . .
C98 C101 2.765(6) no . .
C99 C102 2.773(6) no . .
O1 O1 3.487(3) no . 2_665
O1 N1 3.408(4) no . 2_665
O1 C15 3.463(4) no . 2_665
O1 C16 3.377(4) no . 2_665
O1 C59 3.405(4) no . 1_654
O1 C63 3.440(4) no . 1_654
O2 C19 3.471(5) no . 1_545
O2 C20 3.588(5) no . 1_545
O2 C78 3.550(4) no . 2_556
O2 C79 3.418(7) no . 1_544
O3 N6 3.552(5) no . 1_445
O3 C99 3.369(4) no . 2_556
O4 N1 3.412(4) no . 1_456
O4 C11 3.424(4) no . 1_456
O4 C15 3.387(4) no . 1_456
O4 C53 3.442(5) no . 2_457
O4 C66 3.225(4) no . 2_457
O4 C67 3.304(5) no . 2_457
O5 O7 2.506(8) no . .
O5 O7 2.585(8) no . 2_577
O5 C29 3.262(6) no . 2_566
O5 C30 3.362(7) no . 2_566
O5 C31 3.429(7) no . 1_566
O6 C36 3.493(5) no . 1_665
O6 C47 3.513(5) no . 1_665
O6 C51 3.350(4) no . 2_566
O7 O5 2.506(8) no . .
O7 O5 2.585(8) no . 2_577
O7 O7 2.104(10) no . 2_577
O7 N2 3.291(8) no . 1_566
O7 C28 3.477(8) no . 1_566
O7 C29 3.343(9) no . 1_566
O7 C34 3.251(8) no . 1_566
O7 C68 3.019(9) no . 1_565
O7 C69 3.435(8) no . 1_565
N1 O1 3.408(4) no . 2_665
N1 O4 3.412(4) no . 1_654
N2 O7 3.291(8) no . 1_544
N6 O3 3.552(5) no . 1_665
C4 C90 3.554(4) no . 2_566
C7 C43 3.534(4) no . 2_556
C7 C74 3.294(4) no . 2_566
C8 C43 3.565(4) no . 2_556
C8 C74 3.409(4) no . 2_566
C11 O4 3.424(4) no . 1_654
C15 O1 3.463(4) no . 2_665
C15 O4 3.387(4) no . 1_654
C16 O1 3.377(4) no . 2_665
C19 O2 3.471(5) no . 1_565
C19 C78 3.548(5) no . 2_566
C20 O2 3.588(5) no . 1_565
C20 C77 3.522(6) no . 2_566
C23 C42 3.412(4) no . 2_556
C24 C42 3.287(4) no . 2_556
C27 C55 3.277(4) no . 2_556
C27 C56 3.398(4) no . 2_556
C28 O7 3.477(8) no . 1_544
C29 O5 3.262(6) no . 2_566
C29 O7 3.343(9) no . 1_544
C30 O5 3.362(7) no . 2_566
C30 C80 3.534(7) no . 2_566
C31 O5 3.429(7) no . 1_544
C31 C58 3.564(5) no . 2_556
C31 C69 3.513(6) no . 2_556
C34 O7 3.251(8) no . 1_544
C36 O6 3.493(5) no . 1_445
C41 C95 3.560(5) no . 2_566
C42 C23 3.412(4) no . 2_556
C42 C24 3.287(4) no . 2_556
C43 C7 3.534(4) no . 2_556
C43 C8 3.565(4) no . 2_556
C47 O6 3.513(5) no . 1_445
C51 O6 3.350(4) no . 2_566
C53 O4 3.442(5) no . 2_457
C53 C70 3.586(5) no . 2_457
C55 C27 3.277(4) no . 2_556
C55 C90 3.344(4) no . 2_566
C55 C91 3.344(4) no . 2_566
C56 C27 3.398(4) no . 2_556
C56 C90 3.578(4) no . 2_566
C56 C91 3.226(5) no . 2_566
C57 C91 3.557(4) no . 2_566
C58 C31 3.564(5) no . 2_556
C59 O1 3.405(4) no . 1_456
C63 O1 3.440(4) no . 1_456
C64 C66 3.569(5) no . 2_457
C66 O4 3.225(4) no . 2_457
C66 C64 3.569(5) no . 2_457
C67 O4 3.304(5) no . 2_457
C68 O7 3.019(9) no . 1_545
C69 O7 3.435(8) no . 1_545
C69 C31 3.513(6) no . 2_556
C70 C53 3.586(5) no . 2_457
C74 C7 3.294(4) no . 2_566
C74 C8 3.409(4) no . 2_566
C77 C20 3.522(6) no . 2_566
C78 O2 3.550(4) no . 2_556
C78 C19 3.548(5) no . 2_566
C79 O2 3.418(7) no . 1_566
C80 C30 3.534(7) no . 2_566
C90 C4 3.554(4) no . 2_566
C90 C55 3.344(4) no . 2_566
C90 C56 3.578(4) no . 2_566
C91 C55 3.344(4) no . 2_566
C91 C56 3.226(5) no . 2_566
C91 C57 3.557(4) no . 2_566
C95 C41 3.560(5) no . 2_566
C99 O3 3.369(4) no . 2_556
O1 H15A 2.7402 no . .
O1 H15B 2.6680 no . .
O1 H22 2.8274 no . .
O2 H31A 2.7652 no . .
O2 H31B 2.6170 no . .
O2 H38 2.7152 no . .
O3 H47A 2.6820 no . .
O3 H47B 2.6735 no . .
O3 H54 2.8620 no . .
O4 H59 3.5891 no . .
O4 H63A 3.0396 no . .
O4 H63B 2.4269 no . .
O4 H70 2.8572 no . .
O5 H79A 2.6361 no . .
O5 H79B 2.7112 no . .
O5 H86 2.8116 no . .
O6 H95A 2.6789 no . .
O6 H95B 2.7075 no . .
O6 H102 2.8064 no . .
N1 H11 2.6289 no . .
N1 H13 2.5941 no . .
N1 H18 2.8121 no . .
N2 H27 2.6383 no . .
N2 H29 2.5973 no . .
N2 H34 2.8502 no . .
N3 H43 2.6329 no . .
N3 H45 2.5837 no . .
N3 H50 3.0468 no . .
N4 H52 3.4653 no . .
N4 H59 2.5887 no . .
N4 H61 2.6303 no . .
N4 H66 2.7133 no . .
N5 H75 2.6357 no . .
N5 H77 2.5913 no . .
N5 H82 2.8504 no . .
N6 H91 2.6124 no . .
N6 H93 2.5981 no . .
N6 H98 2.9289 no . .
C7 H10 3.4907 no . .
C7 H14 3.5200 no . .
C8 H10 2.6324 no . .
C8 H14 2.6346 no . .
C9 H11 3.2743 no . .
C9 H13 3.2674 no . .
C10 H14 3.2566 no . .
C11 H13 3.2531 no . .
C11 H15C 3.5094 no . .
C11 H18 3.5607 no . .
C12 H10 3.2497 no . .
C12 H14 3.2561 no . .
C12 H15A 3.1373 no . .
C12 H15B 3.0556 no . .
C12 H15C 2.4663 no . .
C12 H18 2.7823 no . .
C13 H11 3.2539 no . .
C13 H15A 3.5141 no . .
C13 H15C 2.7032 no . .
C13 H18 2.9912 no . .
C13 H100 3.4605 no . .
C14 H10 3.2545 no . .
C14 H90 3.1241 no . .
C15 H13 2.9198 no . .
C16 H11 2.9689 no . .
C16 H15A 2.6785 no . .
C16 H15B 2.6785 no . .
C16 H15C 3.2364 no . .
C16 H18 2.6687 no . .
C16 H22 2.6561 no . .
C17 H11 3.0481 no . .
C17 H19 3.2574 no . .
C17 H21 3.2599 no . .
C18 H20 3.2407 no . .
C18 H22 3.2504 no . .
C19 H21 3.2398 no . .
C20 H18 3.2358 no . .
C20 H22 3.2660 no . .
C21 H19 3.2416 no . .
C22 H11 3.4543 no . .
C22 H18 3.2488 no . .
C22 H20 3.2672 no . .
C23 H26 3.4315 no . .
C23 H30 3.5586 no . .
C24 H26 2.6063 no . .
C24 H30 2.6445 no . .
C25 H27 3.2649 no . .
C25 H29 3.2670 no . .
C26 H30 3.2511 no . .
C26 H46 3.3966 no . .
C27 H29 3.2604 no . .
C27 H34 3.1331 no . .
C28 H26 3.2608 no . .
C28 H30 3.2609 no . .
C28 H31A 3.1100 no . .
C28 H31B 3.1010 no . .
C28 H31C 2.4754 no . .
C28 H34 2.7911 no . .
C29 H27 3.2590 no . .
C29 H31A 3.3721 no . .
C29 H31C 2.4171 no . .
C29 H34 3.4192 no . .
C30 H26 3.2501 no . .
C31 H29 2.5776 no . .
C32 H27 2.7958 no . .
C32 H31A 2.6851 no . .
C32 H31B 2.6839 no . .
C32 H31C 3.2542 no . .
C32 H34 2.6986 no . .
C32 H38 2.6257 no . .
C33 H27 2.5715 no . .
C33 H35 3.2664 no . .
C33 H37 3.2675 no . .
C34 H27 3.0175 no . .
C34 H36 3.2654 no . .
C34 H38 3.2641 no . .
C35 H37 3.2331 no . .
C36 H34 3.2613 no . .
C36 H38 3.2624 no . .
C36 H45 3.1437 no . .
C37 H35 3.2327 no . .
C37 H47C 3.4374 no . .
C38 H27 3.0658 no . .
C38 H34 3.2641 no . .
C38 H36 3.2670 no . .
C39 H42 3.4579 no . .
C39 H46 3.5565 no . .
C40 H26 3.5341 no . .
C40 H42 2.6123 no . .
C40 H46 2.6499 no . .
C40 H62 3.5387 no . .
C41 H26 3.5948 no . .
C41 H43 3.2766 no . .
C41 H45 3.2690 no . .
C41 H62 3.5236 no . .
C42 H46 3.2639 no . .
C42 H62 2.9978 no . .
C43 H45 3.2521 no . .
C43 H50 3.3564 no . .
C44 H42 3.2562 no . .
C44 H46 3.2681 no . .
C44 H47A 3.0990 no . .
C44 H47B 3.0893 no . .
C44 H47C 2.4594 no . .
C44 H50 2.9570 no . .
C45 H43 3.2546 no . .
C45 H47A 3.3873 no . .
C45 H47C 2.5895 no . .
C45 H50 3.4248 no . .
C46 H26 3.2229 no . .
C46 H42 3.2619 no . .
C47 H37 3.5659 no . .
C47 H45 2.7588 no . .
C48 H43 2.9121 no . .
C48 H47A 2.6792 no . .
C48 H47B 2.6756 no . .
C48 H47C 3.2375 no . .
C48 H50 2.7164 no . .
C48 H54 2.6043 no . .
C49 H43 2.6747 no . .
C49 H51 3.2609 no . .
C49 H53 3.2566 no . .
C50 H43 3.2516 no . .
C50 H52 3.2442 no . .
C50 H54 3.2476 no . .
C51 H53 3.2529 no . .
C51 H61 3.0297 no . .
C52 H50 3.2451 no . .
C52 H54 3.2317 no . .
C52 H61 2.6761 no . .
C53 H51 3.2513 no . .
C53 H61 3.3991 no . .
C53 H66 3.4679 no . .
C54 H43 2.9640 no . .
C54 H50 3.2498 no . .
C54 H52 3.2330 no . .
C55 H58 3.5522 no . .
C55 H62 3.4378 no . .
C56 H58 2.6349 no . .
C56 H62 2.6143 no . .
C57 H59 3.2540 no . .
C57 H61 3.2583 no . .
C58 H62 3.2371 no . .
C59 H61 3.2370 no . .
C59 H63A 3.0821 no . .
C60 H58 3.2392 no . .
C60 H62 3.2445 no . .
C60 H63A 2.6823 no . .
C60 H63B 3.2744 no . .
C60 H63C 2.6636 no . .
C60 H66 2.9746 no . .
C61 H52 3.3652 no . .
C61 H59 3.2386 no . .
C61 H63C 3.0991 no . .
C61 H66 2.9442 no . .
C62 H42 3.3190 no . .
C62 H58 3.2391 no . .
C63 H52 3.4773 no . .
C63 H59 3.2802 no . .
C63 H61 3.3300 no . .
C64 H59 2.9267 no . .
C64 H63A 2.8683 no . .
C64 H63B 2.5101 no . .
C64 H63C 3.1871 no . .
C64 H66 2.6394 no . .
C64 H70 2.6768 no . .
C65 H59 3.4346 no . .
C65 H67 3.2557 no . .
C65 H69 3.2608 no . .
C66 H61 3.3199 no . .
C66 H68 3.2390 no . .
C66 H70 3.2432 no . .
C67 H69 3.2401 no . .
C68 H66 3.2357 no . .
C68 H70 3.2406 no . .
C69 H67 3.2427 no . .
C70 H66 3.2465 no . .
C70 H68 3.2384 no . .
C71 H74 3.4093 no . .
C71 H78 3.5971 no . .
C72 H74 2.5948 no . .
C72 H78 2.6645 no . .
C73 H75 3.2683 no . .
C73 H77 3.2598 no . .
C74 H78 3.2549 no . .
C74 H94 3.4519 no . .
C75 H77 3.2566 no . .
C75 H82 3.3164 no . .
C76 H74 3.2415 no . .
C76 H78 3.2485 no . .
C76 H79A 3.0791 no . .
C76 H79B 3.1520 no . .
C76 H79C 2.4885 no . .
C76 H82 2.8244 no . .
C77 H75 3.2581 no . .
C77 H79B 3.4624 no . .
C77 H79C 2.5516 no . .
C77 H82 3.3149 no . .
C78 H74 3.2527 no . .
C79 H77 2.7441 no . .
C80 H75 2.7998 no . .
C80 H79A 2.7533 no . .
C80 H79B 2.7461 no . .
C80 H79C 3.3012 no . .
C80 H82 2.6007 no . .
C80 H86 2.5828 no . .
C81 H75 2.6540 no . .
C81 H83 3.2445 no . .
C81 H85 3.1596 no . .
C82 H75 3.2286 no . .
C82 H84 3.2784 no . .
C82 H86 3.2142 no . .
C83 H85 3.3499 no . .
C84 H82 3.2840 no . .
C84 H86 3.1688 no . .
C84 H93 3.0637 no . .
C85 H83 3.3594 no . .
C86 H75 3.0447 no . .
C86 H82 3.2348 no . .
C86 H84 3.1487 no . .
C87 H90 3.3663 no . .
C88 H74 3.5588 no . .
C88 H90 2.5786 no . .
C88 H94 2.6759 no . .
C89 H91 3.2678 no . .
C89 H93 3.2732 no . .
C90 H14 3.0118 no . .
C90 H94 3.2643 no . .
C91 H93 3.2535 no . .
C91 H98 3.3097 no . .
C92 H90 3.2455 no . .
C92 H94 3.2616 no . .
C92 H95A 3.0938 no . .
C92 H95B 3.1360 no . .
C92 H95C 2.4787 no . .
C92 H98 2.8413 no . .
C93 H84 3.5246 no . .
C93 H91 3.2560 no . .
C93 H95B 3.4404 no . .
C93 H95C 2.5828 no . .
C93 H98 3.2880 no . .
C94 H74 3.5141 no . .
C94 H90 3.2618 no . .
C95 H93 2.7623 no . .
C96 H91 2.8548 no . .
C96 H95A 2.7007 no . .
C96 H95B 2.6926 no . .
C96 H95C 3.2452 no . .
C96 H98 2.6927 no . .
C96 H102 2.6182 no . .
C97 H91 2.6640 no . .
C97 H99 3.2667 no . .
C97 H101 3.2366 no . .
C98 H91 3.2199 no . .
C98 H100 3.2570 no . .
C98 H102 3.2617 no . .
C99 H101 3.2600 no . .
C100 H13 2.8709 no . .
C100 H98 3.2572 no . .
C100 H102 3.2505 no . .
C101 H13 2.8804 no . .
C101 H99 3.2629 no . .
C102 H91 2.9914 no . .
C102 H98 3.2606 no . .
C102 H100 3.2486 no . .
H10 H11 2.3178 no . .
H10 H30 2.9381 no . .
H11 H22 3.5336 no . .
H13 H14 2.3217 no . .
H13 H15A 3.1374 no . .
H13 H15C 2.5502 no . .
H13 H18 3.0341 no . .
H13 H100 2.7725 no . .
H13 H101 2.7741 no . .
H14 H90 2.4196 no . .
H14 H91 3.5671 no . .
H15A H101 3.2591 no . .
H15C H100 2.9657 no . .
H15C H101 3.5740 no . .
H18 H19 2.3209 no . .
H19 H20 2.3099 no . .
H20 H21 2.3465 no . .
H21 H22 2.3395 no . .
H26 H27 2.3191 no . .
H26 H46 2.7772 no . .
H27 H34 3.3041 no . .
H27 H38 3.3847 no . .
H29 H30 2.3284 no . .
H29 H31A 2.8975 no . .
H29 H31B 3.4434 no . .
H29 H31C 1.9859 no . .
H34 H35 2.3309 no . .
H35 H36 2.3266 no . .
H36 H37 2.3268 no . .
H36 H45 2.8126 no . .
H36 H47A 3.5225 no . .
H36 H47C 3.5727 no . .
H37 H38 2.3343 no . .
H37 H47A 3.2392 no . .
H37 H47C 3.0186 no . .
H42 H43 2.3320 no . .
H42 H62 2.4980 no . .
H43 H50 3.5838 no . .
H43 H54 3.1581 no . .
H45 H46 2.3341 no . .
H45 H47A 2.9439 no . .
H45 H47C 2.3460 no . .
H50 H51 2.3300 no . .
H51 H52 2.3218 no . .
H51 H61 3.1042 no . .
H52 H53 2.3359 no . .
H52 H61 2.5023 no . .
H52 H63C 2.8662 no . .
H52 H66 3.2993 no . .
H53 H54 2.3177 no . .
H53 H66 3.0212 no . .
H58 H59 2.3184 no . .
H59 H63A 2.9198 no . .
H61 H62 2.3101 no . .
H61 H63C 2.9658 no . .
H61 H66 2.6593 no . .
H66 H67 2.3440 no . .
H67 H68 2.3051 no . .
H68 H69 2.3297 no . .
H69 H70 2.3285 no . .
H74 H75 2.3191 no . .
H74 H94 2.9454 no . .
H75 H82 3.5394 no . .
H75 H86 3.2060 no . .
H77 H78 2.3208 no . .
H77 H79B 3.0283 no . .
H77 H79C 2.2497 no . .
H77 H82 3.5254 no . .
H82 H83 2.3801 no . .
H83 H84 2.4123 no . .
H84 H85 2.4194 no . .
H84 H93 2.6003 no . .
H85 H86 2.1460 no . .
H85 H95C 3.4369 no . .
H90 H91 2.3285 no . .
H91 H98 3.5690 no . .
H91 H102 3.2253 no . .
H93 H94 2.3409 no . .
H93 H95B 3.0013 no . .
H93 H95C 2.3052 no . .
H93 H98 3.5285 no . .
H98 H99 2.3369 no . .
H99 H100 2.3419 no . .
H100 H101 2.3403 no . .
H101 H102 2.3084 no . .
O1 H15A 2.7190 no . 2_665
O1 H18 3.2233 no . 2_665
O1 H59 2.6541 no . 1_654
O1 H63A 2.5534 no . 1_654
O1 H101 2.7960 no . 2_665
O2 H19 2.7658 no . 1_545
O2 H20 3.0118 no . 1_545
O2 H21 3.5146 no . 2_555
O2 H78 2.6693 no . 2_556
O2 H79B 2.5384 no . 1_544
O3 H14 3.3413 no . 2_556
O3 H84 3.2132 no . 1_445
O3 H93 3.1576 no . 1_445
O3 H95B 3.2504 no . 1_445
O3 H98 2.9774 no . 1_445
O3 H99 2.6978 no . 2_556
O3 H100 3.5182 no . 2_556
O4 H11 2.8775 no . 1_456
O4 H15B 2.7323 no . 1_456
O4 H53 2.5136 no . 2_457
O4 H66 2.8983 no . 2_457
O4 H67 3.0360 no . 2_457
O5 H29 3.0234 no . 2_566
O5 H30 3.2136 no . 2_566
O5 H31A 2.4950 no . 1_566
O5 H69 3.1218 no . 2_567
O6 H36 2.5638 no . 1_665
O6 H45 3.0684 no . 1_665
O6 H47A 2.7872 no . 1_665
O6 H51 2.4852 no . 2_566
O7 H29 3.0193 no . 1_566
O7 H29 2.9526 no . 2_566
O7 H31A 3.1884 no . 1_566
O7 H31A 3.4839 no . 2_566
O7 H34 2.3793 no . 1_566
O7 H68 2.2830 no . 1_565
O7 H69 3.1248 no . 1_565
O7 H79A 3.2250 no . .
O7 H79B 3.2242 no . .
N2 H79B 3.5337 no . 1_544
N3 H95B 3.5919 no . 1_445
N4 H102 3.5999 no . 2_566
N5 H10 3.5776 no . 2_566
N5 H30 3.1999 no . 2_566
N5 H31A 3.5780 no . 1_566
N6 H47A 3.5551 no . 1_665
C1 H47C 3.5594 no . 2_556
C1 H74 2.9854 no . 2_566
C2 H74 3.2749 no . 2_566
C3 H26 3.4174 no . 2_556
C4 H27 3.1310 no . 2_556
C6 H47C 3.3969 no . 2_556
C7 H43 3.3316 no . 2_556
C7 H47B 3.3330 no . 2_556
C7 H74 2.9245 no . 2_566
C8 H43 3.0672 no . 2_556
C8 H47B 3.3865 no . 2_556
C8 H74 3.3596 no . 2_566
C9 H43 3.3502 no . 2_556
C9 H54 3.2088 no . 2_556
C10 H43 3.5599 no . 2_556
C10 H54 3.3122 no . 2_556
C10 H79C 3.4550 no . 2_566
C11 H54 3.2841 no . 2_556
C11 H79C 3.3534 no . 2_566
C12 H54 3.1642 no . 2_556
C13 H54 3.0151 no . 2_556
C14 H54 3.0263 no . 2_556
C15 H59 3.3824 no . 1_654
C15 H70 3.3929 no . 1_654
C15 H83 3.2827 no . 2_666
C16 H15A 2.9130 no . 2_665
C16 H59 3.5964 no . 1_654
C16 H63A 2.9740 no . 1_654
C17 H15A 2.8306 no . 2_665
C17 H63A 3.5319 no . 1_654
C18 H15A 3.0103 no . 2_665
C18 H58 3.2334 no . 2_566
C18 H59 3.4073 no . 2_566
C19 H31B 3.1885 no . 1_565
C19 H58 3.2340 no . 2_566
C19 H77 3.3402 no . 2_566
C19 H78 2.9334 no . 2_566
C19 H82 3.4398 no . 1_554
C20 H77 3.4959 no . 1_554
C20 H77 2.8179 no . 2_566
C20 H78 3.1992 no . 2_566
C20 H82 2.8178 no . 1_554
C21 H77 3.1477 no . 2_566
C21 H79C 3.3789 no . 2_566
C21 H82 3.3018 no . 1_554
C22 H15A 3.4191 no . 2_665
C22 H63A 3.1917 no . 1_654
C22 H79C 3.4251 no . 2_566
C22 H101 3.2713 no . 2_665
C23 H42 3.3439 no . 2_556
C23 H74 3.5167 no . 2_566
C23 H75 3.0410 no . 2_566
C24 H42 2.8969 no . 2_556
C24 H75 2.9659 no . 2_566
C25 H42 2.9210 no . 2_556
C25 H75 3.5349 no . 2_566
C25 H86 3.1420 no . 2_566
C26 H42 3.4141 no . 2_556
C26 H86 3.4818 no . 2_566
C30 H42 3.3629 no . 2_556
C30 H75 3.5286 no . 2_566
C30 H79A 3.5425 no . 2_566
C30 H86 3.2194 no . 2_566
C31 H19 3.2585 no . 1_545
C31 H58 3.5573 no . 2_556
C32 H78 3.5270 no . 2_556
C32 H79B 2.7896 no . 1_544
C33 H79B 3.1658 no . 1_544
C34 H68 3.1606 no . 1_554
C34 H79B 3.4557 no . 1_544
C35 H52 3.5343 no . 2_456
C35 H63C 3.1595 no . 2_456
C35 H68 3.5691 no . 1_554
C36 H51 3.5630 no . 2_456
C36 H63C 2.9503 no . 2_456
C36 H102 3.5236 no . 1_445
C38 H21 3.3232 no . 2_555
C39 H26 3.2017 no . 2_556
C39 H95C 3.5382 no . 2_566
C40 H26 3.4667 no . 2_556
C40 H95A 3.3616 no . 2_566
C40 H95C 3.1374 no . 2_566
C41 H95A 2.9831 no . 2_566
C41 H95C 3.2269 no . 2_566
C42 H95A 3.3379 no . 2_566
C46 H95A 3.2101 no . 2_566
C46 H95C 3.2332 no . 2_566
C47 H98 3.3387 no . 1_445
C48 H95B 3.0414 no . 1_445
C49 H84 3.1563 no . 1_445
C49 H95B 3.1189 no . 1_445
C50 H95B 2.7149 no . 1_445
C51 H35 3.5346 no . 2_456
C51 H85 3.4474 no . 1_445
C52 H35 3.2906 no . 2_456
C52 H85 3.4640 no . 1_445
C53 H70 3.1581 no . 2_457
C53 H84 3.3215 no . 1_445
C54 H84 2.9361 no . 1_445
C55 H27 2.8787 no . 2_556
C55 H90 3.2983 no . 2_566
C55 H91 3.2947 no . 2_566
C56 H27 3.2411 no . 2_556
C56 H90 3.4888 no . 2_566
C56 H91 2.8513 no . 2_566
C57 H31B 3.4841 no . 2_556
C57 H91 2.8484 no . 2_566
C58 H18 3.2735 no . 2_566
C58 H19 3.3642 no . 2_566
C58 H31B 2.8744 no . 2_556
C58 H31C 3.4916 no . 2_556
C58 H91 3.2636 no . 2_566
C59 H15B 3.4683 no . 1_456
C59 H18 3.3568 no . 2_566
C59 H31B 3.2680 no . 2_556
C59 H102 3.3954 no . 2_566
C60 H102 3.1484 no . 2_566
C61 H102 3.2868 no . 2_566
C62 H91 3.3380 no . 2_566
C63 H22 3.1054 no . 1_456
C63 H102 3.0233 no . 2_566
C64 H15B 2.9728 no . 1_456
C64 H53 3.2595 no . 2_457
C64 H66 3.3550 no . 2_457
C65 H15B 3.5900 no . 1_456
C65 H31C 3.5109 no . 2_556
C65 H53 3.3208 no . 2_457
C66 H31C 3.5700 no . 2_556
C67 H29 3.1831 no . 2_556
C67 H31C 3.3600 no . 2_556
C67 H63B 3.0851 no . 2_457
C67 H79A 3.2651 no . 1_545
C68 H29 2.9726 no . 2_556
C68 H31C 3.0491 no . 2_556
C68 H34 3.3448 no . 1_556
C68 H35 3.5756 no . 1_556
C68 H63B 3.3635 no . 2_457
C68 H79A 3.2011 no . 1_545
C69 H31A 3.2140 no . 2_556
C69 H31C 2.9731 no . 2_556
C69 H34 3.5745 no . 1_556
C69 H35 3.4040 no . 1_556
C69 H52 3.5633 no . 2_457
C70 H15B 3.3715 no . 1_456
C70 H31C 3.2329 no . 2_556
C70 H52 3.4950 no . 2_457
C70 H53 2.9309 no . 2_457
C71 H38 3.2672 no . 2_556
C71 H90 3.3890 no . 2_566
C72 H38 2.9869 no . 2_556
C73 H38 3.3072 no . 2_556
C75 H10 3.3578 no . 2_566
C76 H10 3.3087 no . 2_566
C76 H20 3.5922 no . 1_556
C77 H20 3.0689 no . 1_556
C77 H20 3.5274 no . 2_566
C78 H19 3.3936 no . 2_566
C78 H21 3.5733 no . 1_556
C78 H38 3.2965 no . 2_556
C79 H10 3.4035 no . 2_566
C79 H11 3.5542 no . 2_566
C79 H30 3.4510 no . 2_566
C79 H67 3.5714 no . 1_565
C79 H68 3.2923 no . 1_565
C80 H30 3.2057 no . 2_566
C80 H31A 2.8800 no . 1_566
C80 H69 3.4357 no . 2_567
C81 H31A 3.4585 no . 1_566
C81 H69 3.0061 no . 2_567
C82 H20 3.5440 no . 1_556
C83 H15C 3.2371 no . 2_666
C83 H70 3.5062 no . 2_567
C83 H100 3.0791 no . 2_666
C84 H70 3.5772 no . 2_567
C84 H100 3.4843 no . 2_666
C85 H69 3.1072 no . 2_567
C86 H69 2.7481 no . 2_567
C87 H47B 3.1066 no . 2_556
C87 H47C 3.3020 no . 2_556
C88 H47B 3.0192 no . 2_556
C89 H47B 3.4157 no . 2_556
C93 H99 2.9949 no . 2_666
C94 H99 3.2826 no . 2_666
C95 H50 3.1859 no . 1_665
C96 H36 3.4293 no . 1_665
C96 H47A 2.7467 no . 1_665
C97 H36 3.5700 no . 1_665
C97 H47A 2.7707 no . 1_665
C98 H47A 2.7239 no . 1_665
C98 H98 3.4775 no . 2_666
C98 H99 3.3889 no . 2_666
C99 H98 3.2279 no . 2_666
C100 H83 3.1689 no . 2_666
C101 H22 3.5085 no . 2_665
C101 H37 3.5862 no . 1_665
C101 H63A 3.5264 no . 2_566
C102 H36 3.3005 no . 1_665
C102 H37 3.4049 no . 1_665
C102 H63A 3.4141 no . 2_566
C102 H63C 3.4344 no . 2_566
H10 N5 3.5776 no . 2_566
H10 C75 3.3578 no . 2_566
H10 C76 3.3087 no . 2_566
H10 C79 3.4035 no . 2_566
H10 H43 3.4515 no . 2_556
H10 H67 3.4486 no . 2_556
H10 H75 3.5311 no . 2_566
H10 H79A 3.1420 no . 2_566
H10 H79C 3.0632 no . 2_566
H11 O4 2.8775 no . 1_654
H11 C79 3.5542 no . 2_566
H11 H63B 3.2131 no . 1_654
H11 H67 2.9347 no . 2_556
H11 H79A 3.3181 no . 2_566
H11 H79C 2.8918 no . 2_566
H13 H54 3.4582 no . 2_556
H14 O3 3.3413 no . 2_556
H14 H47B 3.1666 no . 2_556
H14 H54 3.4629 no . 2_556
H15A O1 2.7190 no . 2_665
H15A C16 2.9130 no . 2_665
H15A C17 2.8306 no . 2_665
H15A C18 3.0103 no . 2_665
H15A C22 3.4191 no . 2_665
H15A H18 3.1714 no . 2_665
H15A H59 3.4263 no . 1_654
H15A H83 3.1739 no . 2_666
H15B O4 2.7323 no . 1_654
H15B C59 3.4683 no . 1_654
H15B C64 2.9728 no . 1_654
H15B C65 3.5900 no . 1_654
H15B C70 3.3715 no . 1_654
H15B H53 3.5114 no . 2_556
H15B H59 2.6104 no . 1_654
H15B H70 2.6564 no . 1_654
H15B H83 3.5630 no . 2_666
H15C C83 3.2371 no . 2_666
H15C H53 3.4019 no . 2_556
H15C H54 2.9650 no . 2_556
H15C H70 3.2685 no . 1_654
H15C H83 2.6508 no . 2_666
H18 O1 3.2233 no . 2_665
H18 C58 3.2735 no . 2_566
H18 C59 3.3568 no . 2_566
H18 H15A 3.1714 no . 2_665
H18 H58 2.6078 no . 2_566
H18 H59 2.7836 no . 2_566
H19 O2 2.7658 no . 1_565
H19 C31 3.2585 no . 1_565
H19 C58 3.3642 no . 2_566
H19 C78 3.3936 no . 2_566
H19 H31A 3.4902 no . 1_565
H19 H31B 2.3750 no . 1_565
H19 H58 2.6063 no . 2_566
H19 H59 3.5656 no . 2_566
H19 H78 2.6110 no . 2_566
H20 O2 3.0118 no . 1_565
H20 C76 3.5922 no . 1_554
H20 C77 3.0689 no . 1_554
H20 C77 3.5274 no . 2_566
H20 C82 3.5440 no . 1_554
H20 H77 2.6188 no . 1_554
H20 H77 2.8073 no . 2_566
H20 H78 3.0838 no . 2_566
H20 H82 2.5958 no . 1_554
H21 O2 3.5146 no . 2_555
H21 C38 3.3232 no . 2_555
H21 C78 3.5733 no . 1_554
H21 H38 2.9809 no . 2_555
H21 H77 3.3440 no . 2_566
H21 H78 3.4908 no . 1_554
H21 H79C 3.5136 no . 2_566
H21 H82 3.4253 no . 1_554
H22 C63 3.1054 no . 1_654
H22 C101 3.5085 no . 2_665
H22 H63A 2.3926 no . 1_654
H22 H63B 3.0933 no . 1_654
H22 H63C 3.4186 no . 1_654
H22 H101 2.7715 no . 2_665
H26 C3 3.4174 no . 2_556
H26 C39 3.2017 no . 2_556
H26 C40 3.4667 no . 2_556
H27 C4 3.1310 no . 2_556
H27 C55 2.8787 no . 2_556
H27 C56 3.2411 no . 2_556
H29 O5 3.0234 no . 2_566
H29 O7 3.0193 no . 1_544
H29 O7 2.9526 no . 2_566
H29 C67 3.1831 no . 2_556
H29 C68 2.9726 no . 2_556
H29 H67 3.2494 no . 2_556
H29 H68 2.8769 no . 2_556
H29 H79A 3.2338 no . 2_566
H30 O5 3.2136 no . 2_566
H30 N5 3.1999 no . 2_566
H30 C79 3.4510 no . 2_566
H30 C80 3.2057 no . 2_566
H30 H42 3.5517 no . 2_556
H30 H67 3.3910 no . 2_556
H30 H75 3.0614 no . 2_566
H30 H79A 2.8225 no . 2_566
H30 H86 3.5302 no . 2_566
H31A O5 2.4950 no . 1_544
H31A O7 3.1884 no . 1_544
H31A O7 3.4839 no . 2_566
H31A N5 3.5780 no . 1_544
H31A C69 3.2140 no . 2_556
H31A C80 2.8800 no . 1_544
H31A C81 3.4585 no . 1_544
H31A H19 3.4902 no . 1_545
H31A H69 3.0727 no . 2_556
H31A H79B 3.2169 no . 1_544
H31A H82 3.5290 no . 1_544
H31B C19 3.1885 no . 1_545
H31B C57 3.4841 no . 2_556
H31B C58 2.8744 no . 2_556
H31B C59 3.2680 no . 2_556
H31B H19 2.3750 no . 1_545
H31B H58 2.7261 no . 2_556
H31B H59 3.3874 no . 2_556
H31C C58 3.4916 no . 2_556
H31C C65 3.5109 no . 2_556
H31C C66 3.5700 no . 2_556
H31C C67 3.3600 no . 2_556
H31C C68 3.0491 no . 2_556
H31C C69 2.9731 no . 2_556
H31C C70 3.2329 no . 2_556
H31C H68 3.4276 no . 2_556
H31C H69 3.3052 no . 2_556
H34 O7 2.3793 no . 1_544
H34 C68 3.3448 no . 1_554
H34 C69 3.5745 no . 1_554
H34 H68 2.6406 no . 1_554
H34 H69 3.1193 no . 1_554
H34 H79B 3.3755 no . 1_544
H34 H86 3.1612 no . 2_566
H35 C51 3.5346 no . 2_456
H35 C52 3.2906 no . 2_456
H35 C68 3.5756 no . 1_554
H35 C69 3.4040 no . 1_554
H35 H51 3.2075 no . 2_456
H35 H52 2.7270 no . 2_456
H35 H63C 3.0741 no . 2_456
H35 H68 3.3980 no . 1_554
H35 H69 3.1027 no . 1_554
H35 H85 3.1020 no . 2_566
H35 H86 3.4517 no . 2_566
H36 O6 2.5638 no . 1_445
H36 C96 3.4293 no . 1_445
H36 C97 3.5700 no . 1_445
H36 C102 3.3005 no . 1_445
H36 H51 2.8356 no . 2_456
H36 H52 3.5607 no . 2_456
H36 H63C 2.7312 no . 2_456
H36 H102 2.9207 no . 1_445
H37 C101 3.5862 no . 1_445
H37 C102 3.4049 no . 1_445
H37 H102 3.5703 no . 1_445
H38 C71 3.2672 no . 2_556
H38 C72 2.9869 no . 2_556
H38 C73 3.3072 no . 2_556
H38 C78 3.2965 no . 2_556
H38 H21 2.9809 no . 2_555
H38 H78 2.9521 no . 2_556
H42 C23 3.3439 no . 2_556
H42 C24 2.8969 no . 2_556
H42 C25 2.9210 no . 2_556
H42 C26 3.4141 no . 2_556
H42 C30 3.3629 no . 2_556
H42 H30 3.5517 no . 2_556
H43 C7 3.3316 no . 2_556
H43 C8 3.0672 no . 2_556
H43 C9 3.3502 no . 2_556
H43 C10 3.5599 no . 2_556
H43 H10 3.4515 no . 2_556
H45 O6 3.0684 no . 1_445
H45 H51 3.2731 no . 2_456
H46 H85 3.1048 no . 2_566
H46 H95A 3.5342 no . 2_566
H46 H95C 3.1115 no . 2_566
H47A O6 2.7872 no . 1_445
H47A N6 3.5551 no . 1_445
H47A C96 2.7467 no . 1_445
H47A C97 2.7707 no . 1_445
H47A C98 2.7239 no . 1_445
H47A H98 2.5686 no . 1_445
H47B C7 3.3330 no . 2_556
H47B C8 3.3865 no . 2_556
H47B C87 3.1066 no . 2_556
H47B C88 3.0192 no . 2_556
H47B C89 3.4157 no . 2_556
H47B H14 3.1666 no . 2_556
H47B H98 3.3060 no . 1_445
H47C C1 3.5594 no . 2_556
H47C C6 3.3969 no . 2_556
H47C C87 3.3020 no . 2_556
H50 C95 3.1859 no . 1_445
H50 H50 3.4253 no . 2_456
H50 H95A 3.4633 no . 1_445
H50 H95A 3.2696 no . 2_566
H50 H95B 2.2433 no . 1_445
H51 O6 2.4852 no . 2_566
H51 C36 3.5630 no . 2_456
H51 H35 3.2075 no . 2_456
H51 H36 2.8356 no . 2_456
H51 H45 3.2731 no . 2_456
H51 H95A 3.4596 no . 2_566
H52 C35 3.5343 no . 2_456
H52 C69 3.5633 no . 2_457
H52 C70 3.4950 no . 2_457
H52 H35 2.7270 no . 2_456
H52 H36 3.5607 no . 2_456
H52 H70 3.5622 no . 2_457
H53 O4 2.5136 no . 2_457
H53 C64 3.2595 no . 2_457
H53 C65 3.3208 no . 2_457
H53 C70 2.9309 no . 2_457
H53 H15B 3.5114 no . 2_556
H53 H15C 3.4019 no . 2_556
H53 H70 2.5171 no . 2_457
H54 C9 3.2088 no . 2_556
H54 C10 3.3122 no . 2_556
H54 C11 3.2841 no . 2_556
H54 C12 3.1642 no . 2_556
H54 C13 3.0151 no . 2_556
H54 C14 3.0263 no . 2_556
H54 H13 3.4582 no . 2_556
H54 H14 3.4629 no . 2_556
H54 H15C 2.9650 no . 2_556
H54 H84 3.0892 no . 1_445
H58 C18 3.2334 no . 2_566
H58 C19 3.2340 no . 2_566
H58 C31 3.5573 no . 2_556
H58 H18 2.6078 no . 2_566
H58 H19 2.6063 no . 2_566
H58 H31B 2.7261 no . 2_556
H58 H91 3.4439 no . 2_566
H59 O1 2.6541 no . 1_456
H59 C15 3.3824 no . 1_456
H59 C16 3.5964 no . 1_456
H59 C18 3.4073 no . 2_566
H59 H15A 3.4263 no . 1_456
H59 H15B 2.6104 no . 1_456
H59 H18 2.7836 no . 2_566
H59 H19 3.5656 no . 2_566
H59 H31B 3.3874 no . 2_556
H61 H102 3.5959 no . 2_566
H62 H91 3.5613 no . 2_566
H62 H95A 2.9993 no . 2_566
H63A O1 2.5534 no . 1_456
H63A C16 2.9740 no . 1_456
H63A C17 3.5319 no . 1_456
H63A C22 3.1917 no . 1_456
H63A C101 3.5264 no . 2_566
H63A C102 3.4141 no . 2_566
H63A H22 2.3926 no . 1_456
H63A H101 2.9522 no . 2_566
H63A H102 2.7171 no . 2_566
H63B C67 3.0851 no . 2_457
H63B C68 3.3635 no . 2_457
H63B H11 3.2131 no . 1_456
H63B H22 3.0933 no . 1_456
H63B H67 2.9878 no . 2_457
H63B H68 3.4665 no . 2_457
H63C C35 3.1595 no . 2_456
H63C C36 2.9503 no . 2_456
H63C C102 3.4344 no . 2_566
H63C H22 3.4186 no . 1_456
H63C H35 3.0741 no . 2_456
H63C H36 2.7312 no . 2_456
H63C H102 2.5688 no . 2_566
H66 O4 2.8983 no . 2_457
H66 C64 3.3550 no . 2_457
H67 O4 3.0360 no . 2_457
H67 C79 3.5714 no . 1_545
H67 H10 3.4486 no . 2_556
H67 H11 2.9347 no . 2_556
H67 H29 3.2494 no . 2_556
H67 H30 3.3910 no . 2_556
H67 H63B 2.9878 no . 2_457
H67 H79A 2.6865 no . 1_545
H68 O7 2.2830 no . 1_545
H68 C34 3.1606 no . 1_556
H68 C35 3.5691 no . 1_556
H68 C79 3.2923 no . 1_545
H68 H29 2.8769 no . 2_556
H68 H31C 3.4276 no . 2_556
H68 H34 2.6406 no . 1_556
H68 H35 3.3980 no . 1_556
H68 H63B 3.4665 no . 2_457
H68 H79A 2.5424 no . 1_545
H68 H79B 3.1996 no . 1_545
H69 O5 3.1218 no . 2_567
H69 O7 3.1248 no . 1_545
H69 C80 3.4357 no . 2_567
H69 C81 3.0061 no . 2_567
H69 C85 3.1072 no . 2_567
H69 C86 2.7481 no . 2_567
H69 H31A 3.0727 no . 2_556
H69 H31C 3.3052 no . 2_556
H69 H34 3.1193 no . 1_556
H69 H35 3.1027 no . 1_556
H69 H85 3.4214 no . 2_567
H69 H86 2.8709 no . 2_567
H70 C15 3.3929 no . 1_456
H70 C53 3.1581 no . 2_457
H70 C83 3.5062 no . 2_567
H70 C84 3.5772 no . 2_567
H70 H15B 2.6564 no . 1_456
H70 H15C 3.2685 no . 1_456
H70 H52 3.5622 no . 2_457
H70 H53 2.5171 no . 2_457
H74 C1 2.9854 no . 2_566
H74 C2 3.2749 no . 2_566
H74 C7 2.9245 no . 2_566
H74 C8 3.3596 no . 2_566
H74 C23 3.5167 no . 2_566
H75 C23 3.0410 no . 2_566
H75 C24 2.9659 no . 2_566
H75 C25 3.5349 no . 2_566
H75 C30 3.5286 no . 2_566
H75 H10 3.5311 no . 2_566
H75 H30 3.0614 no . 2_566
H77 C19 3.3402 no . 2_566
H77 C20 3.4959 no . 1_556
H77 C20 2.8179 no . 2_566
H77 C21 3.1477 no . 2_566
H77 H20 2.6188 no . 1_556
H77 H20 2.8073 no . 2_566
H77 H21 3.3440 no . 2_566
H78 O2 2.6693 no . 2_556
H78 C19 2.9334 no . 2_566
H78 C20 3.1992 no . 2_566
H78 C32 3.5270 no . 2_556
H78 H19 2.6110 no . 2_566
H78 H20 3.0838 no . 2_566
H78 H21 3.4908 no . 1_556
H78 H38 2.9521 no . 2_556
H79A O7 3.2250 no . .
H79A C30 3.5425 no . 2_566
H79A C67 3.2651 no . 1_565
H79A C68 3.2011 no . 1_565
H79A H10 3.1420 no . 2_566
H79A H11 3.3181 no . 2_566
H79A H29 3.2338 no . 2_566
H79A H30 2.8225 no . 2_566
H79A H67 2.6865 no . 1_565
H79A H68 2.5424 no . 1_565
H79B O2 2.5384 no . 1_566
H79B O7 3.2242 no . .
H79B N2 3.5337 no . 1_566
H79B C32 2.7896 no . 1_566
H79B C33 3.1658 no . 1_566
H79B C34 3.4557 no . 1_566
H79B H31A 3.2169 no . 1_566
H79B H34 3.3755 no . 1_566
H79B H68 3.1996 no . 1_565
H79C C10 3.4550 no . 2_566
H79C C11 3.3534 no . 2_566
H79C C21 3.3789 no . 2_566
H79C C22 3.4251 no . 2_566
H79C H10 3.0632 no . 2_566
H79C H11 2.8918 no . 2_566
H79C H21 3.5136 no . 2_566
H82 C19 3.4398 no . 1_556
H82 C20 2.8178 no . 1_556
H82 C21 3.3018 no . 1_556
H82 H20 2.5958 no . 1_556
H82 H21 3.4253 no . 1_556
H82 H31A 3.5290 no . 1_566
H83 C15 3.2827 no . 2_666
H83 C100 3.1689 no . 2_666
H83 H15A 3.1739 no . 2_666
H83 H15B 3.5630 no . 2_666
H83 H15C 2.6508 no . 2_666
H83 H100 2.3159 no . 2_666
H84 O3 3.2132 no . 1_665
H84 C49 3.1563 no . 1_665
H84 C53 3.3215 no . 1_665
H84 C54 2.9361 no . 1_665
H84 H54 3.0892 no . 1_665
H84 H100 3.1089 no . 2_666
H85 C51 3.4474 no . 1_665
H85 C52 3.4640 no . 1_665
H85 H35 3.1020 no . 2_566
H85 H46 3.1048 no . 2_566
H85 H69 3.4214 no . 2_567
H86 C25 3.1420 no . 2_566
H86 C26 3.4818 no . 2_566
H86 C30 3.2194 no . 2_566
H86 H30 3.5302 no . 2_566
H86 H34 3.1612 no . 2_566
H86 H35 3.4517 no . 2_566
H86 H69 2.8709 no . 2_567
H90 C55 3.2983 no . 2_566
H90 C56 3.4888 no . 2_566
H90 C71 3.3890 no . 2_566
H91 C55 3.2947 no . 2_566
H91 C56 2.8513 no . 2_566
H91 C57 2.8484 no . 2_566
H91 C58 3.2636 no . 2_566
H91 C62 3.3380 no . 2_566
H91 H58 3.4439 no . 2_566
H91 H62 3.5613 no . 2_566
H93 O3 3.1576 no . 1_665
H93 H99 2.9013 no . 2_666
H94 H99 3.3865 no . 2_666
H95A C40 3.3616 no . 2_566
H95A C41 2.9831 no . 2_566
H95A C42 3.3379 no . 2_566
H95A C46 3.2101 no . 2_566
H95A H46 3.5342 no . 2_566
H95A H50 3.4633 no . 1_665
H95A H50 3.2696 no . 2_566
H95A H51 3.4596 no . 2_566
H95A H62 2.9993 no . 2_566
H95B O3 3.2504 no . 1_665
H95B N3 3.5919 no . 1_665
H95B C48 3.0414 no . 1_665
H95B C49 3.1189 no . 1_665
H95B C50 2.7149 no . 1_665
H95B H50 2.2433 no . 1_665
H95C C39 3.5382 no . 2_566
H95C C40 3.1374 no . 2_566
H95C C41 3.2269 no . 2_566
H95C C46 3.2332 no . 2_566
H95C H46 3.1115 no . 2_566
H98 O3 2.9774 no . 1_665
H98 C47 3.3387 no . 1_665
H98 C98 3.4775 no . 2_666
H98 C99 3.2279 no . 2_666
H98 H47A 2.5686 no . 1_665
H98 H47B 3.3060 no . 1_665
H98 H98 3.0071 no . 2_666
H98 H99 2.4914 no . 2_666
H99 O3 2.6978 no . 2_556
H99 C93 2.9949 no . 2_666
H99 C94 3.2826 no . 2_666
H99 C98 3.3889 no . 2_666
H99 H93 2.9013 no . 2_666
H99 H94 3.3865 no . 2_666
H99 H98 2.4914 no . 2_666
H100 O3 3.5182 no . 2_556
H100 C83 3.0791 no . 2_666
H100 C84 3.4843 no . 2_666
H100 H83 2.3159 no . 2_666
H100 H84 3.1089 no . 2_666
H101 O1 2.7960 no . 2_665
H101 C22 3.2713 no . 2_665
H101 H22 2.7715 no . 2_665
H101 H63A 2.9522 no . 2_566
H102 N4 3.5999 no . 2_566
H102 C36 3.5236 no . 1_665
H102 C59 3.3954 no . 2_566
H102 C60 3.1484 no . 2_566
H102 C61 3.2868 no . 2_566
H102 C63 3.0233 no . 2_566
H102 H36 2.9207 no . 1_665
H102 H37 3.5703 no . 1_665
H102 H61 3.5959 no . 2_566
H102 H63A 2.7171 no . 2_566
H102 H63C 2.5688 no . 2_566

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1011992'
