# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_03

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

_chemical_formula_sum            'C25 H24 O4'
_chemical_formula_moiety         'C25 H24 O4'
_chemical_formula_weight         388.46
_chemical_melting_point          ?
_chemical_absolute_configuration rm

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   6.0714(8)
_cell_length_b                   17.224(2)
_cell_length_c                   19.620(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.108(7)
_cell_angle_gamma                90.0000
_cell_volume                     2036.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17176
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.70
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824.00
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  0.983

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.827
_diffrn_reflns_number            22409
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_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             4818
_reflns_number_gt                3136
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1437
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4818
_refine_ls_number_parameters     523
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0687P)²+0.3310P] 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          0.000
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?

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)
;
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 0.3268(5) -0.07009(18) 0.19324(15) 0.0751(8) Uani 1.0 2 d . . .
O2 O 0.6794(5) 0.35077(19) -0.02322(16) 0.0745(9) Uani 1.0 2 d . . .
O3 O 0.6250(5) 0.60299(19) 0.53925(15) 0.0749(9) Uani 1.0 2 d . . .
O5 O -0.0966(6) 0.3926(3) 0.28656(17) 0.0911(11) Uani 1.0 2 d . . .
O12 O 0.4057(7) 0.6225(3) 0.2100(2) 0.1123(15) Uani 1.0 2 d . . .
O26 O -0.0723(6) 0.9924(3) 0.30632(17) 0.0876(10) Uani 1.0 2 d . . .
O34 O 0.0755(7) 0.5539(3) 0.21375(19) 0.0986(13) Uani 1.0 2 d . . .
O54 O 0.2336(7) 0.3191(3) 0.3005(2) 0.1092(14) Uani 1.0 2 d . . .
C1 C 0.4101(6) 0.1306(3) 0.08022(18) 0.0520(9) Uani 1.0 2 d . . .
C2 C 0.2039(6) 0.0918(3) 0.06989(18) 0.0516(9) Uani 1.0 2 d . . .
C3 C 0.3388(6) 0.5364(2) 0.47091(18) 0.0516(9) Uani 1.0 2 d . . .
C5 C 0.1812(6) 0.8536(3) 0.43660(19) 0.0544(9) Uani 1.0 2 d . . .
C6 C 0.3126(7) 0.2992(3) -0.04871(19) 0.0580(10) Uani 1.0 2 d . . .
C7 C 0.2789(6) 0.2284(3) -0.00424(19) 0.0548(9) Uani 1.0 2 d . . .
C8 C 0.1726(7) 0.0233(3) 0.10726(19) 0.0570(10) Uani 1.0 2 d . . .
C9 C 0.4164(6) 0.4134(3) 0.03594(18) 0.0520(9) Uani 1.0 2 d . . .
C10 C 0.3380(7) -0.0047(3) 0.1540(2) 0.0580(10) Uani 1.0 2 d . . .
C11 C 0.4854(7) 0.3547(3) -0.01291(19) 0.0563(9) Uani 1.0 2 d . . .
C13 C 0.3779(7) 0.8390(3) 0.4814(3) 0.0594(10) Uani 1.0 2 d . . .
C14 C 0.0049(6) 0.7992(3) 0.4346(2) 0.0557(10) Uani 1.0 2 d . . .
C15 C 0.5427(7) 0.0341(3) 0.1651(2) 0.0670(11) Uani 1.0 2 d . . .
C16 C 0.0343(7) 0.7319(3) 0.4766(2) 0.0594(11) Uani 1.0 2 d . . .
C17 C 0.2273(7) 0.7175(3) 0.51839(19) 0.0574(10) Uani 1.0 2 d . . .
C18 C 0.4251(7) 0.5936(3) 0.52564(18) 0.0553(9) Uani 1.0 2 d . . .
C19 C 0.1969(7) 0.4295(3) 0.3678(2) 0.0588(10) Uani 1.0 2 d . . .
C20 C 0.1341(7) 0.4995(3) 0.4691(2) 0.0605(10) Uani 1.0 2 d . . .
C21 C 0.0367(7) 0.1240(3) 0.0216(2) 0.0647(11) Uani 1.0 2 d . . .
C22 C 0.1595(7) 0.9193(3) 0.3934(2) 0.0606(10) Uani 1.0 2 d . . .
C23 C 0.4979(7) 0.5307(3) 0.1025(2) 0.0657(11) Uani 1.0 2 d . . .
C24 C 0.5777(7) 0.0995(3) 0.1290(3) 0.0661(11) Uani 1.0 2 d . . .
C25 C 0.0727(6) 0.1901(3) -0.0135(2) 0.0642(11) Uani 1.0 2 d . . .
C27 C 0.3993(7) 0.7731(3) 0.5208(3) 0.0621(10) Uani 1.0 2 d . . .
C28 C 0.3035(7) 0.5226(3) 0.1325(3) 0.0599(10) Uani 1.0 2 d . . .
C29 C 0.2636(7) 0.6434(3) 0.5605(2) 0.0614(11) Uani 1.0 2 d . . .
C30 C 0.4730(7) 0.5171(3) 0.4211(2) 0.0608(10) Uani 1.0 2 d . . .
C31 C -0.0324(8) 0.9304(3) 0.3503(2) 0.0664(11) Uani 1.0 2 d . . .
C32 C 0.5524(7) 0.4758(3) 0.0557(2) 0.0646(11) Uani 1.0 2 d . . .
C33 C -0.1912(7) 0.8142(3) 0.3888(3) 0.0691(12) Uani 1.0 2 d . . .
C35 C 0.1626(8) 0.4621(3) 0.1105(3) 0.0828(15) Uani 1.0 2 d . . .
C36 C -0.2085(8) 0.8773(3) 0.3477(3) 0.0744(13) Uani 1.0 2 d . . .
C37 C 0.0657(7) 0.4462(3) 0.4185(2) 0.0626(11) Uani 1.0 2 d . . .
C38 C 0.0451(8) 0.6419(3) 0.3087(3) 0.0716(12) Uani 1.0 2 d . . .
C39 C 0.3993(7) 0.4644(3) 0.3705(3) 0.0694(12) Uani 1.0 2 d . . .
C40 C 0.0239(10) 0.2561(4) 0.2015(3) 0.0871(15) Uani 1.0 2 d . . .
C41 C -0.1709(8) 0.3068(4) 0.1892(3) 0.0848(14) Uani 1.0 2 d . . .
C42 C 0.4028(9) 0.6767(4) 0.2600(3) 0.0914(17) Uani 1.0 2 d . . .
C43 C 0.2178(8) 0.4080(3) 0.0635(3) 0.0745(13) Uani 1.0 2 d . . .
C44 C 0.2386(9) 0.6926(4) 0.2974(3) 0.0864(15) Uani 1.0 2 d . . .
C45 C 0.0994(10) 1.0484(3) 0.3049(3) 0.0878(15) Uani 1.0 2 d . . .
C46 C 0.2402(9) 0.5793(3) 0.1851(3) 0.0868(16) Uani 1.0 2 d . . .
C47 C 0.2216(9) 0.2758(4) 0.2407(3) 0.0881(16) Uani 1.0 2 d . . .
C48 C 0.3510(10) 0.6575(4) 0.6354(3) 0.0896(16) Uani 1.0 2 d . . .
C49 C 0.1324(9) -0.1167(3) 0.1815(3) 0.0845(14) Uani 1.0 2 d . . .
C50 C 0.3753(9) 0.2744(3) -0.1183(3) 0.0779(13) Uani 1.0 2 d . . .
C51 C -0.0525(8) 0.5948(4) 0.2535(3) 0.0867(15) Uani 1.0 2 d . . .
C52 C 0.1083(9) 0.3767(4) 0.3088(4) 0.100(2) Uani 1.0 2 d . . .
C53 C -0.2311(9) 0.3586(4) 0.2370(4) 0.110(3) Uani 1.0 2 d . . .
C55 C 0.4423(6) 0.1985(3) 0.04203(19) 0.0541(9) Uani 1.0 2 d . . .
H6 H 0.1682 0.3276 -0.0568 0.0696 Uiso 1.0 2 calc R . .
H8 H 0.0348 -0.0034 0.0997 0.0684 Uiso 1.0 2 calc R . .
H13 H 0.4966 0.8753 0.4841 0.0713 Uiso 1.0 2 calc R . .
H15 H 0.6574 0.0146 0.1979 0.0804 Uiso 1.0 2 calc R . .
H16 H -0.0841 0.6957 0.4755 0.0713 Uiso 1.0 2 calc R . .
H20 H 0.0406 0.5112 0.5031 0.0726 Uiso 1.0 2 calc R . .
H21 H -0.1036 0.0990 0.0135 0.0776 Uiso 1.0 2 calc R . .
H22 H 0.2776 0.9556 0.3944 0.0728 Uiso 1.0 2 calc R . .
H23 H 0.5931 0.5737 0.1140 0.0788 Uiso 1.0 2 calc R . .
H24 H 0.7176 0.1248 0.1367 0.0793 Uiso 1.0 2 calc R . .
H25 H -0.0441 0.2108 -0.0449 0.0770 Uiso 1.0 2 calc R . .
H27 H 0.5329 0.7646 0.5505 0.0745 Uiso 1.0 2 calc R . .
H29 H 0.1190 0.6151 0.5584 0.0737 Uiso 1.0 2 calc R . .
H30 H 0.6154 0.5402 0.4219 0.0729 Uiso 1.0 2 calc R . .
H32 H 0.6878 0.4813 0.0365 0.0775 Uiso 1.0 2 calc R . .
H33 H -0.3125 0.7792 0.3871 0.0829 Uiso 1.0 2 calc R . .
H35 H 0.0244 0.4576 0.1281 0.0993 Uiso 1.0 2 calc R . .
H36 H -0.3399 0.8857 0.3169 0.0893 Uiso 1.0 2 calc R . .
H37 H -0.0731 0.4208 0.4185 0.0751 Uiso 1.0 2 calc R . .
H38A H 0.0936 0.6071 0.3479 0.0860 Uiso 1.0 2 calc R . .
H38B H -0.0727 0.6758 0.3229 0.0860 Uiso 1.0 2 calc R . .
H39 H 0.4924 0.4520 0.3366 0.0832 Uiso 1.0 2 calc R . .
H40A H -0.0277 0.2078 0.2219 0.1045 Uiso 1.0 2 calc R . .
H40B H 0.0630 0.2418 0.1556 0.1045 Uiso 1.0 2 calc R . .
H41 H -0.2603 0.3038 0.1460 0.1017 Uiso 1.0 2 calc R . .
H42 H 0.5334 0.7071 0.2697 0.1097 Uiso 1.0 2 calc R . .
H43 H 0.1185 0.3666 0.0500 0.0894 Uiso 1.0 2 calc R . .
H44 H 0.2451 0.7418 0.3194 0.1037 Uiso 1.0 2 calc R . .
H45A H 0.2395 1.0220 0.3000 0.1054 Uiso 1.0 2 calc R . .
H45B H 0.1154 1.0782 0.3478 0.1054 Uiso 1.0 2 calc R . .
H45C H 0.0617 1.0837 0.2660 0.1054 Uiso 1.0 2 calc R . .
H46 H 0.1593 0.6179 0.1532 0.1042 Uiso 1.0 2 calc R . .
H47A H 0.3001 0.2265 0.2531 0.1057 Uiso 1.0 2 calc R . .
H47B H 0.3113 0.3038 0.2097 0.1057 Uiso 1.0 2 calc R . .
H48A H 0.2471 0.6907 0.6564 0.1075 Uiso 1.0 2 calc R . .
H48B H 0.4961 0.6830 0.6384 0.1075 Uiso 1.0 2 calc R . .
H48C H 0.3663 0.6077 0.6598 0.1075 Uiso 1.0 2 calc R . .
H49A H 0.1145 -0.1356 0.1340 0.1014 Uiso 1.0 2 calc R . .
H49B H 0.0026 -0.0856 0.1893 0.1014 Uiso 1.0 2 calc R . .
H49C H 0.1460 -0.1610 0.2130 0.1014 Uiso 1.0 2 calc R . .
H50A H 0.2554 0.2430 -0.1424 0.0934 Uiso 1.0 2 calc R . .
H50B H 0.5121 0.2437 -0.1116 0.0934 Uiso 1.0 2 calc R . .
H50C H 0.3988 0.3206 -0.1457 0.0934 Uiso 1.0 2 calc R . .
H51A H -0.1504 0.5570 0.2730 0.1040 Uiso 1.0 2 calc R . .
H51B H -0.1499 0.6290 0.2223 0.1040 Uiso 1.0 2 calc R . .
H52 H 0.1691 0.4092 0.2732 0.1200 Uiso 1.0 2 calc R . .
H53 H -0.3842 0.3714 0.2342 0.1323 Uiso 1.0 2 calc R . .
H55 H 0.5821 0.2239 0.0489 0.0649 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Auto 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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 C10 1.370(5) yes . .
O1 C49 1.423(6) yes . .
O2 C11 1.221(5) yes . .
O3 C18 1.221(5) yes . .
O5 C52 1.295(6) yes . .
O5 C53 1.325(7) yes . .
O12 C42 1.356(7) yes . .
O12 C46 1.296(7) yes . .
O26 C31 1.375(6) yes . .
O26 C45 1.423(7) yes . .
O34 C46 1.283(7) yes . .
O34 C51 1.363(7) yes . .
O54 C47 1.383(7) yes . .
O54 C52 1.272(8) yes . .
C1 C2 1.411(6) yes . .
C1 C24 1.412(6) yes . .
C1 C55 1.416(6) yes . .
C2 C8 1.414(6) yes . .
C2 C21 1.413(6) yes . .
C3 C18 1.503(5) yes . .
C3 C20 1.392(6) yes . .
C3 C30 1.387(6) yes . .
C5 C13 1.415(6) yes . .
C5 C14 1.420(6) yes . .
C5 C22 1.410(6) yes . .
C6 C7 1.527(6) yes . .
C6 C11 1.526(6) yes . .
C6 C50 1.523(6) yes . .
C7 C25 1.407(6) yes . .
C7 C55 1.360(5) yes . .
C8 C10 1.362(6) yes . .
C9 C11 1.488(6) yes . .
C9 C32 1.381(6) yes . .
C9 C43 1.385(6) yes . .
C10 C15 1.404(6) yes . .
C13 C27 1.371(6) yes . .
C14 C16 1.419(6) yes . .
C14 C33 1.424(6) yes . .
C15 C24 1.362(7) yes . .
C16 C17 1.367(6) yes . .
C17 C27 1.413(6) yes . .
C17 C29 1.523(6) yes . .
C18 C29 1.527(6) yes . .
C19 C37 1.379(6) yes . .
C19 C39 1.363(6) yes . .
C19 C52 1.518(8) yes . .
C20 C37 1.378(6) yes . .
C21 C25 1.363(7) yes . .
C22 C31 1.366(6) yes . .
C23 C28 1.390(6) yes . .
C23 C32 1.386(7) yes . .
C28 C35 1.383(7) yes . .
C28 C46 1.504(8) yes . .
C29 C48 1.518(6) yes . .
C30 C39 1.378(6) yes . .
C31 C36 1.404(7) yes . .
C33 C36 1.349(7) yes . .
C35 C43 1.380(8) yes . .
C38 C44 1.502(8) yes . .
C38 C51 1.422(7) yes . .
C40 C41 1.466(8) yes . .
C40 C47 1.386(8) yes . .
C41 C53 1.377(9) yes . .
C42 C44 1.336(8) yes . .
C6 H6 1.000 no . .
C8 H8 0.950 no . .
C13 H13 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C27 H27 0.950 no . .
C29 H29 1.000 no . .
C30 H30 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38A 0.990 no . .
C38 H38B 0.990 no . .
C39 H39 0.950 no . .
C40 H40A 0.990 no . .
C40 H40B 0.990 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C45 H45C 0.980 no . .
C46 H46 1.000 no . .
C47 H47A 0.990 no . .
C47 H47B 0.990 no . .
C48 H48A 0.980 no . .
C48 H48B 0.980 no . .
C48 H48C 0.980 no . .
C49 H49A 0.980 no . .
C49 H49B 0.980 no . .
C49 H49C 0.980 no . .
C50 H50A 0.980 no . .
C50 H50B 0.980 no . .
C50 H50C 0.980 no . .
C51 H51A 0.990 no . .
C51 H51B 0.990 no . .
C52 H52 1.000 no . .
C53 H53 0.950 no . .
C55 H55 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
C10 O1 C49 118.1(4) yes . . .
C52 O5 C53 129.2(5) yes . . .
C42 O12 C46 126.1(5) yes . . .
C31 O26 C45 117.7(4) yes . . .
C46 O34 C51 127.2(5) yes . . .
C47 O54 C52 124.0(5) yes . . .
C2 C1 C24 118.0(4) yes . . .
C2 C1 C55 119.6(4) yes . . .
C24 C1 C55 122.4(4) yes . . .
C1 C2 C8 119.6(4) yes . . .
C1 C2 C21 117.5(4) yes . . .
C8 C2 C21 122.9(4) yes . . .
C18 C3 C20 123.3(4) yes . . .
C18 C3 C30 118.5(4) yes . . .
C20 C3 C30 118.2(4) yes . . .
C13 C5 C14 118.4(4) yes . . .
C13 C5 C22 121.6(4) yes . . .
C14 C5 C22 120.0(4) yes . . .
C7 C6 C11 111.7(3) yes . . .
C7 C6 C50 110.8(4) yes . . .
C11 C6 C50 110.7(4) yes . . .
C6 C7 C25 118.7(4) yes . . .
C6 C7 C55 123.1(4) yes . . .
C25 C7 C55 118.2(4) yes . . .
C2 C8 C10 120.6(4) yes . . .
C11 C9 C32 120.2(4) yes . . .
C11 C9 C43 122.3(4) yes . . .
C32 C9 C43 117.5(4) yes . . .
O1 C10 C8 125.9(4) yes . . .
O1 C10 C15 114.1(4) yes . . .
C8 C10 C15 120.0(4) yes . . .
O2 C11 C6 120.7(4) yes . . .
O2 C11 C9 119.9(4) yes . . .
C6 C11 C9 119.3(4) yes . . .
C5 C13 C27 120.7(4) yes . . .
C5 C14 C16 118.9(4) yes . . .
C5 C14 C33 117.7(4) yes . . .
C16 C14 C33 123.4(4) yes . . .
C10 C15 C24 120.4(4) yes . . .
C14 C16 C17 122.2(4) yes . . .
C16 C17 C27 118.2(4) yes . . .
C16 C17 C29 122.3(4) yes . . .
C27 C17 C29 119.6(4) yes . . .
O3 C18 C3 119.5(4) yes . . .
O3 C18 C29 120.3(4) yes . . .
C3 C18 C29 120.1(4) yes . . .
C37 C19 C39 118.5(4) yes . . .
C37 C19 C52 119.6(4) yes . . .
C39 C19 C52 121.8(5) yes . . .
C3 C20 C37 120.7(4) yes . . .
C2 C21 C25 121.3(4) yes . . .
C5 C22 C31 119.6(4) yes . . .
C28 C23 C32 119.8(4) yes . . .
C1 C24 C15 121.3(4) yes . . .
C7 C25 C21 121.5(4) yes . . .
C13 C27 C17 121.6(4) yes . . .
C23 C28 C35 117.9(4) yes . . .
C23 C28 C46 121.9(4) yes . . .
C35 C28 C46 120.2(5) yes . . .
C17 C29 C18 106.6(4) yes . . .
C17 C29 C48 113.6(4) yes . . .
C18 C29 C48 110.9(4) yes . . .
C3 C30 C39 119.9(4) yes . . .
O26 C31 C22 124.6(4) yes . . .
O26 C31 C36 114.2(4) yes . . .
C22 C31 C36 121.2(5) yes . . .
C9 C32 C23 122.2(4) yes . . .
C14 C33 C36 121.4(4) yes . . .
C28 C35 C43 121.7(5) yes . . .
C31 C36 C33 120.0(4) yes . . .
C19 C37 C20 120.6(4) yes . . .
C44 C38 C51 118.6(5) yes . . .
C19 C39 C30 122.0(5) yes . . .
C41 C40 C47 124.8(5) yes . . .
C40 C41 C53 123.4(5) yes . . .
O12 C42 C44 128.0(5) yes . . .
C9 C43 C35 120.7(4) yes . . .
C38 C44 C42 127.7(5) yes . . .
O12 C46 O34 129.8(6) yes . . .
O12 C46 C28 112.3(5) yes . . .
O34 C46 C28 111.0(5) yes . . .
O54 C47 C40 123.7(5) yes . . .
O34 C51 C38 121.1(5) yes . . .
O5 C52 O54 133.4(6) yes . . .
O5 C52 C19 111.4(5) yes . . .
O54 C52 C19 113.8(5) yes . . .
O5 C53 C41 126.5(5) yes . . .
C1 C55 C7 122.0(4) yes . . .
C7 C6 H6 107.803 no . . .
C11 C6 H6 107.804 no . . .
C50 C6 H6 107.794 no . . .
C2 C8 H8 119.675 no . . .
C10 C8 H8 119.686 no . . .
C5 C13 H13 119.622 no . . .
C27 C13 H13 119.630 no . . .
C10 C15 H15 119.814 no . . .
C24 C15 H15 119.819 no . . .
C14 C16 H16 118.889 no . . .
C17 C16 H16 118.902 no . . .
C3 C20 H20 119.627 no . . .
C37 C20 H20 119.625 no . . .
C2 C21 H21 119.338 no . . .
C25 C21 H21 119.349 no . . .
C5 C22 H22 120.199 no . . .
C31 C22 H22 120.207 no . . .
C28 C23 H23 120.083 no . . .
C32 C23 H23 120.087 no . . .
C1 C24 H24 119.325 no . . .
C15 C24 H24 119.330 no . . .
C7 C25 H25 119.248 no . . .
C21 C25 H25 119.253 no . . .
C13 C27 H27 119.199 no . . .
C17 C27 H27 119.213 no . . .
C17 C29 H29 108.537 no . . .
C18 C29 H29 108.538 no . . .
C48 C29 H29 108.535 no . . .
C3 C30 H30 120.051 no . . .
C39 C30 H30 120.073 no . . .
C9 C32 H32 118.910 no . . .
C23 C32 H32 118.904 no . . .
C14 C33 H33 119.282 no . . .
C36 C33 H33 119.287 no . . .
C28 C35 H35 119.153 no . . .
C43 C35 H35 119.156 no . . .
C31 C36 H36 119.975 no . . .
C33 C36 H36 119.982 no . . .
C19 C37 H37 119.706 no . . .
C20 C37 H37 119.700 no . . .
C44 C38 H38A 107.665 no . . .
C44 C38 H38B 107.663 no . . .
C51 C38 H38A 107.654 no . . .
C51 C38 H38B 107.655 no . . .
H38A C38 H38B 107.081 no . . .
C19 C39 H39 118.999 no . . .
C30 C39 H39 118.996 no . . .
C41 C40 H40A 106.132 no . . .
C41 C40 H40B 106.127 no . . .
C47 C40 H40A 106.126 no . . .
C47 C40 H40B 106.128 no . . .
H40A C40 H40B 106.329 no . . .
C40 C41 H41 118.293 no . . .
C53 C41 H41 118.288 no . . .
O12 C42 H42 116.010 no . . .
C44 C42 H42 116.002 no . . .
C9 C43 H43 119.650 no . . .
C35 C43 H43 119.649 no . . .
C38 C44 H44 116.157 no . . .
C42 C44 H44 116.158 no . . .
O26 C45 H45A 109.480 no . . .
O26 C45 H45B 109.476 no . . .
O26 C45 H45C 109.470 no . . .
H45A C45 H45B 109.472 no . . .
H45A C45 H45C 109.476 no . . .
H45B C45 H45C 109.454 no . . .
O12 C46 H46 98.694 no . . .
O34 C46 H46 98.700 no . . .
C28 C46 H46 98.689 no . . .
O54 C47 H47A 106.417 no . . .
O54 C47 H47B 106.410 no . . .
C40 C47 H47A 106.415 no . . .
C40 C47 H47B 106.407 no . . .
H47A C47 H47B 106.471 no . . .
C29 C48 H48A 109.471 no . . .
C29 C48 H48B 109.478 no . . .
C29 C48 H48C 109.475 no . . .
H48A C48 H48B 109.467 no . . .
H48A C48 H48C 109.469 no . . .
H48B C48 H48C 109.467 no . . .
O1 C49 H49A 109.473 no . . .
O1 C49 H49B 109.470 no . . .
O1 C49 H49C 109.472 no . . .
H49A C49 H49B 109.475 no . . .
H49A C49 H49C 109.471 no . . .
H49B C49 H49C 109.466 no . . .
C6 C50 H50A 109.469 no . . .
C6 C50 H50B 109.469 no . . .
C6 C50 H50C 109.465 no . . .
H50A C50 H50B 109.477 no . . .
H50A C50 H50C 109.475 no . . .
H50B C50 H50C 109.472 no . . .
O34 C51 H51A 107.049 no . . .
O34 C51 H51B 107.056 no . . .
C38 C51 H51A 107.054 no . . .
C38 C51 H51B 107.051 no . . .
H51A C51 H51B 106.770 no . . .
O5 C52 H52 93.957 no . . .
O54 C52 H52 93.967 no . . .
C19 C52 H52 93.964 no . . .
O5 C53 H53 116.767 no . . .
C41 C53 H53 116.766 no . . .
C1 C55 H55 119.010 no . . .
C7 C55 H55 119.019 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
C49 O1 C10 C8 4.8(6) no . . . .
C49 O1 C10 C15 -174.9(4) no . . . .
C52 O5 C53 C41 -12.4(10) no . . . .
C53 O5 C52 O54 -13.7(11) no . . . .
C53 O5 C52 C19 -178.7(5) no . . . .
C42 O12 C46 O34 -29.5(9) no . . . .
C42 O12 C46 C28 -177.3(5) no . . . .
C46 O12 C42 C44 5.8(9) no . . . .
C45 O26 C31 C22 0.9(7) no . . . .
C45 O26 C31 C36 -179.0(4) no . . . .
C46 O34 C51 C38 -49.1(8) no . . . .
C51 O34 C46 O12 45.4(8) no . . . .
C51 O34 C46 C28 -166.5(4) no . . . .
C47 O54 C52 O5 33.6(10) no . . . .
C47 O54 C52 C19 -161.7(5) no . . . .
C52 O54 C47 C40 -38.8(8) no . . . .
C2 C1 C24 C15 0.0(6) no . . . .
C24 C1 C2 C8 -0.9(6) no . . . .
C24 C1 C2 C21 179.2(4) no . . . .
C2 C1 C55 C7 0.7(6) no . . . .
C55 C1 C2 C8 179.1(3) no . . . .
C55 C1 C2 C21 -0.7(6) no . . . .
C24 C1 C55 C7 -179.3(4) no . . . .
C55 C1 C24 C15 180.0(4) no . . . .
C1 C2 C8 C10 1.2(6) no . . . .
C1 C2 C21 C25 -0.2(6) no . . . .
C8 C2 C21 C25 180.0(4) no . . . .
C21 C2 C8 C10 -179.0(4) no . . . .
C18 C3 C20 C37 -178.5(3) no . . . .
C20 C3 C18 O3 154.3(4) no . . . .
C20 C3 C18 C29 -29.7(5) no . . . .
C18 C3 C30 C39 179.5(3) no . . . .
C30 C3 C18 O3 -23.1(5) no . . . .
C30 C3 C18 C29 152.9(4) no . . . .
C20 C3 C30 C39 1.9(6) no . . . .
C30 C3 C20 C37 -1.0(6) no . . . .
C13 C5 C14 C16 -1.0(6) no . . . .
C13 C5 C14 C33 -179.4(4) no . . . .
C14 C5 C13 C27 1.3(6) no . . . .
C13 C5 C22 C31 179.0(4) no . . . .
C22 C5 C13 C27 -177.3(4) no . . . .
C14 C5 C22 C31 0.5(6) no . . . .
C22 C5 C14 C16 177.5(4) no . . . .
C22 C5 C14 C33 -0.8(6) no . . . .
C7 C6 C11 O2 94.4(4) no . . . .
C7 C6 C11 C9 -84.6(4) no . . . .
C11 C6 C7 C25 153.0(4) no . . . .
C11 C6 C7 C55 -29.9(5) no . . . .
C50 C6 C7 C25 -83.0(5) no . . . .
C50 C6 C7 C55 94.1(5) no . . . .
C50 C6 C11 O2 -29.7(5) no . . . .
C50 C6 C11 C9 151.3(4) no . . . .
C6 C7 C25 C21 176.0(4) no . . . .
C6 C7 C55 C1 -176.8(4) no . . . .
C25 C7 C55 C1 0.3(6) no . . . .
C55 C7 C25 C21 -1.2(6) no . . . .
C2 C8 C10 O1 179.8(4) no . . . .
C2 C8 C10 C15 -0.5(6) no . . . .
C11 C9 C32 C23 -178.2(3) no . . . .
C32 C9 C11 O2 17.1(6) no . . . .
C32 C9 C11 C6 -163.9(3) no . . . .
C11 C9 C43 C35 177.8(4) no . . . .
C43 C9 C11 O2 -162.5(4) no . . . .
C43 C9 C11 C6 16.5(6) no . . . .
C32 C9 C43 C35 -1.8(6) no . . . .
C43 C9 C32 C23 1.4(6) no . . . .
O1 C10 C15 C24 179.3(4) no . . . .
C8 C10 C15 C24 -0.4(6) no . . . .
C5 C13 C27 C17 0.1(7) no . . . .
C5 C14 C16 C17 -0.5(6) no . . . .
C5 C14 C33 C36 1.1(7) no . . . .
C16 C14 C33 C36 -177.1(4) no . . . .
C33 C14 C16 C17 177.7(4) no . . . .
C10 C15 C24 C1 0.7(7) no . . . .
C14 C16 C17 C27 1.8(6) no . . . .
C14 C16 C17 C29 -176.7(4) no . . . .
C16 C17 C27 C13 -1.6(6) no . . . .
C16 C17 C29 C18 106.5(4) no . . . .
C16 C17 C29 C48 -131.0(4) no . . . .
C27 C17 C29 C18 -72.0(5) no . . . .
C27 C17 C29 C48 50.5(5) no . . . .
C29 C17 C27 C13 176.9(4) no . . . .
O3 C18 C29 C17 85.6(4) no . . . .
O3 C18 C29 C48 -38.5(5) no . . . .
C3 C18 C29 C17 -90.3(4) no . . . .
C3 C18 C29 C48 145.5(3) no . . . .
C37 C19 C39 C30 -1.8(7) no . . . .
C39 C19 C37 C20 2.7(6) no . . . .
C37 C19 C52 O5 42.4(7) no . . . .
C37 C19 C52 O54 -125.7(5) no . . . .
C52 C19 C37 C20 -174.0(4) no . . . .
C39 C19 C52 O5 -134.2(5) no . . . .
C39 C19 C52 O54 57.7(7) no . . . .
C52 C19 C39 C30 174.8(4) no . . . .
C3 C20 C37 C19 -1.3(6) no . . . .
C2 C21 C25 C7 1.2(7) no . . . .
C5 C22 C31 O26 179.6(4) no . . . .
C5 C22 C31 C36 -0.4(7) no . . . .
C28 C23 C32 C9 1.8(6) no . . . .
C32 C23 C28 C35 -4.5(6) no . . . .
C32 C23 C28 C46 178.2(4) no . . . .
C23 C28 C35 C43 4.2(7) no . . . .
C23 C28 C46 O12 -15.5(7) no . . . .
C23 C28 C46 O34 -169.5(4) no . . . .
C35 C28 C46 O12 167.2(4) no . . . .
C35 C28 C46 O34 13.3(7) no . . . .
C46 C28 C35 C43 -178.5(4) no . . . .
C3 C30 C39 C19 -0.5(7) no . . . .
O26 C31 C36 C33 -179.4(4) no . . . .
C22 C31 C36 C33 0.7(7) no . . . .
C14 C33 C36 C31 -1.1(7) no . . . .
C28 C35 C43 C9 -1.0(7) no . . . .
C44 C38 C51 O34 43.8(7) no . . . .
C51 C38 C44 C42 -36.5(7) no . . . .
C41 C40 C47 O54 37.6(9) no . . . .
C47 C40 C41 C53 -34.1(9) no . . . .
C40 C41 C53 O5 27.3(10) no . . . .
O12 C42 C44 C38 19.1(9) 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 C24 3.594(6) no . .
O2 C7 3.273(5) no . .
O2 C32 2.814(6) no . .
O2 C43 3.592(6) no . .
O2 C50 2.786(6) no . .
O2 C55 3.324(5) no . .
O3 C17 3.106(5) no . .
O3 C20 3.597(5) no . .
O3 C27 3.236(6) no . .
O3 C30 2.807(5) no . .
O3 C48 2.825(7) no . .
O5 C37 2.809(6) no . .
O5 C39 3.476(6) no . .
O5 C40 3.025(7) no . .
O5 C47 3.002(7) no . .
O12 C23 2.749(6) no . .
O12 C35 3.594(7) no . .
O12 C38 3.115(7) no . .
O12 C51 3.046(7) no . .
O26 C33 3.584(7) no . .
O34 C23 3.590(6) no . .
O34 C35 2.675(7) no . .
O34 C42 2.966(7) no . .
O34 C44 2.996(7) no . .
O54 C37 3.431(6) no . .
O54 C39 2.970(7) no . .
O54 C41 3.085(6) no . .
O54 C53 3.017(7) no . .
C1 C10 2.807(6) no . .
C1 C25 2.774(6) no . .
C2 C7 2.833(6) no . .
C2 C15 2.785(6) no . .
C3 C17 3.349(6) no . .
C3 C19 2.792(6) no . .
C5 C17 2.834(6) no . .
C5 C36 2.790(6) no . .
C6 C43 3.001(7) no . .
C7 C9 3.363(6) no . .
C7 C43 3.405(7) no . .
C8 C24 2.774(6) no . .
C8 C49 2.843(7) no . .
C9 C28 2.814(6) no . .
C11 C55 2.923(6) no . .
C13 C16 2.777(6) no . .
C14 C27 2.792(6) no . .
C14 C31 2.794(6) no . .
C16 C18 3.416(6) no . .
C18 C27 3.097(6) no . .
C20 C29 3.103(6) no . .
C20 C39 2.732(7) no . .
C21 C55 2.762(6) no . .
C22 C33 2.787(7) no . .
C22 C45 2.817(7) no . .
C23 C43 2.760(7) no . .
C25 C50 3.263(7) no . .
C27 C48 3.045(7) no . .
C30 C37 2.753(6) no . .
C32 C35 2.728(7) no . .
C38 C46 3.026(8) no . .
C40 C52 2.956(9) no . .
C41 C52 2.973(8) no . .
C42 C51 3.091(8) no . .
C44 C46 2.945(8) no . .
C47 C53 3.089(8) no . .
C50 C55 3.384(6) no . .
O1 O2 3.599(5) no . 2_645
O1 C45 3.409(7) no . 1_545
O2 O1 3.599(5) no . 2_655
O2 C8 3.567(6) no . 2_655
O2 C10 3.567(5) no . 2_655
O2 C49 3.484(7) no . 2_655
O3 C45 3.430(6) no . 2_646
O5 O34 3.350(6) no . .
O5 C51 3.560(7) no . .
O12 C50 3.528(7) no . 2_655
O12 C51 3.329(7) no . 1_655
O26 C15 3.472(6) no . 1_465
O26 C48 3.568(7) no . 2_556
O26 C49 3.439(7) no . 1_565
O34 O5 3.350(6) no . .
O34 C52 3.570(8) no . .
C8 O2 3.567(6) no . 2_645
C10 O2 3.567(5) no . 2_645
C10 C45 3.573(7) no . 1_545
C13 C33 3.391(7) no . 1_655
C15 O26 3.472(6) no . 1_645
C33 C13 3.391(7) no . 1_455
C45 O1 3.409(7) no . 1_565
C45 O3 3.430(6) no . 2_656
C45 C10 3.573(7) no . 1_565
C48 O26 3.568(7) no . 2_546
C49 O2 3.484(7) no . 2_645
C49 O26 3.439(7) no . 1_545
C50 O12 3.528(7) no . 2_645
C51 O5 3.560(7) no . .
C51 O12 3.329(7) no . 1_455
C52 O34 3.570(8) no . .
O1 H8 2.6510 no . .
O1 H15 2.4738 no . .
O2 H6 3.1176 no . .
O2 H32 2.5327 no . .
O2 H50B 2.6466 no . .
O2 H50C 2.8159 no . .
O2 H55 2.7082 no . .
O3 H27 2.8535 no . .
O3 H29 3.1480 no . .
O3 H30 2.5376 no . .
O3 H48B 2.5827 no . .
O3 H48C 2.9980 no . .
O5 H37 2.6203 no . .
O5 H40A 3.4705 no . .
O5 H41 3.2028 no . .
O5 H47B 3.4150 no . .
O12 H23 2.4657 no . .
O12 H38A 3.4996 no . .
O12 H44 3.2096 no . .
O12 H51B 3.4131 no . .
O26 H22 2.6436 no . .
O26 H36 2.4789 no . .
O34 H35 2.3542 no . .
O34 H38A 2.7756 no . .
O34 H38B 3.2059 no . .
O54 H39 2.8164 no . .
O54 H40A 2.8228 no . .
O54 H40B 3.1932 no . .
C1 H8 3.2978 no . .
C1 H15 3.2747 no . .
C1 H21 3.2750 no . .
C2 H24 3.2794 no . .
C2 H25 3.2724 no . .
C2 H55 3.2942 no . .
C3 H29 2.6714 no . .
C3 H37 3.2627 no . .
C3 H39 3.2460 no . .
C5 H16 3.2978 no . .
C5 H27 3.2745 no . .
C5 H33 3.2938 no . .
C6 H25 2.6552 no . .
C6 H43 2.6560 no . .
C6 H55 2.6930 no . .
C7 H21 3.2686 no . .
C7 H43 2.8290 no . .
C7 H50A 2.7079 no . .
C7 H50B 2.6927 no . .
C7 H50C 3.3539 no . .
C8 H15 3.2494 no . .
C8 H21 2.6705 no . .
C8 H49A 2.8170 no . .
C8 H49B 2.7545 no . .
C9 H6 2.6626 no . .
C9 H23 3.2729 no . .
C9 H35 3.2529 no . .
C9 H55 3.4158 no . .
C10 H24 3.2555 no . .
C10 H49A 2.6347 no . .
C10 H49B 2.6296 no . .
C10 H49C 3.2060 no . .
C11 H32 2.6282 no . .
C11 H43 2.6853 no . .
C11 H50A 3.3503 no . .
C11 H50B 2.7406 no . .
C11 H50C 2.6581 no . .
C11 H55 2.5917 no . .
C13 H22 2.6576 no . .
C14 H13 3.2946 no . .
C14 H22 3.3093 no . .
C14 H36 3.2771 no . .
C15 H8 3.2547 no . .
C16 H27 3.2405 no . .
C16 H29 2.5858 no . .
C16 H33 2.6941 no . .
C17 H13 3.2831 no . .
C17 H48A 2.7341 no . .
C17 H48B 2.7586 no . .
C17 H48C 3.3777 no . .
C18 H16 3.5864 no . .
C18 H20 2.7208 no . .
C18 H27 3.0440 no . .
C18 H30 2.6277 no . .
C18 H48A 3.3515 no . .
C18 H48B 2.6858 no . .
C18 H48C 2.7109 no . .
C19 H20 3.2487 no . .
C19 H30 3.2485 no . .
C20 H29 2.6624 no . .
C20 H30 3.2488 no . .
C21 H8 2.6760 no . .
C22 H13 2.6507 no . .
C22 H36 3.2645 no . .
C22 H45A 2.6348 no . .
C22 H45B 2.8818 no . .
C23 H35 3.2343 no . .
C23 H46 2.8254 no . .
C24 H55 2.6585 no . .
C25 H6 2.6061 no . .
C25 H43 3.2840 no . .
C25 H50A 3.0246 no . .
C25 H50B 3.5980 no . .
C25 H55 3.2350 no . .
C27 H16 3.2455 no . .
C27 H29 3.3401 no . .
C27 H48A 3.2478 no . .
C27 H48B 2.7820 no . .
C28 H32 3.2533 no . .
C28 H43 3.2633 no . .
C29 H16 2.6791 no . .
C29 H20 2.8119 no . .
C29 H27 2.6750 no . .
C30 H20 3.2456 no . .
C31 H33 3.2415 no . .
C31 H45A 2.5664 no . .
C31 H45B 2.7015 no . .
C31 H45C 3.2027 no . .
C32 H43 3.2276 no . .
C33 H16 2.6860 no . .
C35 H23 3.2389 no . .
C35 H46 2.8138 no . .
C36 H22 3.2713 no . .
C37 H39 3.2147 no . .
C37 H52 3.0598 no . .
C38 H42 3.3463 no . .
C38 H46 3.2367 no . .
C39 H37 3.2165 no . .
C39 H52 2.4170 no . .
C40 H52 3.0672 no . .
C40 H53 3.2995 no . .
C41 H47A 3.2829 no . .
C41 H47B 2.9058 no . .
C41 H52 3.0412 no . .
C42 H38A 2.9548 no . .
C42 H38B 3.2763 no . .
C42 H46 2.6141 no . .
C42 H51B 3.4449 no . .
C43 H6 2.7220 no . .
C43 H32 3.2238 no . .
C44 H46 3.0902 no . .
C44 H51A 3.3136 no . .
C44 H51B 2.8420 no . .
C45 H22 2.5163 no . .
C46 H23 2.6990 no . .
C46 H35 2.6450 no . .
C46 H38A 3.4537 no . .
C46 H42 3.1687 no . .
C46 H51A 3.1238 no . .
C46 H51B 2.7026 no . .
C47 H41 3.3019 no . .
C47 H52 2.4155 no . .
C48 H27 2.8030 no . .
C49 H8 2.5498 no . .
C50 H25 3.2652 no . .
C50 H55 3.4752 no . .
C51 H35 3.4837 no . .
C51 H44 3.2817 no . .
C51 H46 2.5110 no . .
C52 H37 2.6483 no . .
C52 H39 2.6657 no . .
C52 H40A 3.4204 no . .
C52 H47A 3.0910 no . .
C52 H47B 2.7310 no . .
C52 H53 3.1632 no . .
C53 H40A 2.9075 no . .
C53 H40B 3.2396 no . .
C53 H47B 3.5293 no . .
C53 H52 2.5960 no . .
C55 H6 3.2684 no . .
C55 H24 2.6623 no . .
C55 H25 3.2294 no . .
C55 H43 3.5142 no . .
C55 H50B 3.1923 no . .
H6 H25 2.4161 no . .
H6 H43 2.2571 no . .
H6 H50A 2.3320 no . .
H6 H50B 2.8567 no . .
H6 H50C 2.3693 no . .
H6 H55 3.5389 no . .
H8 H21 2.5145 no . .
H8 H49A 2.4066 no . .
H8 H49B 2.2851 no . .
H8 H49C 3.5220 no . .
H13 H22 2.4907 no . .
H13 H27 2.3038 no . .
H15 H24 2.2997 no . .
H16 H20 3.2964 no . .
H16 H29 2.3651 no . .
H16 H33 2.5301 no . .
H20 H29 2.1171 no . .
H20 H37 2.3186 no . .
H21 H25 2.2930 no . .
H22 H45A 2.1631 no . .
H22 H45B 2.4574 no . .
H22 H45C 3.4790 no . .
H23 H32 2.3219 no . .
H23 H46 2.9347 no . .
H24 H55 2.4914 no . .
H25 H43 3.3448 no . .
H25 H50A 2.8510 no . .
H27 H48A 3.1364 no . .
H27 H48B 2.2569 no . .
H29 H48A 2.3714 no . .
H29 H48B 2.8604 no . .
H29 H48C 2.3427 no . .
H30 H39 2.3147 no . .
H33 H36 2.2881 no . .
H35 H43 2.3124 no . .
H35 H46 2.9054 no . .
H35 H51A 3.5893 no . .
H37 H52 3.3709 no . .
H38A H44 2.5820 no . .
H38A H51A 2.1350 no . .
H38A H51B 2.7381 no . .
H38B H44 2.2476 no . .
H38B H51A 2.2915 no . .
H38B H51B 2.1302 no . .
H39 H52 2.3103 no . .
H40A H41 2.5341 no . .
H40A H47A 2.0345 no . .
H40A H47B 2.6738 no . .
H40A H53 3.5790 no . .
H40B H41 2.2216 no . .
H40B H47A 2.2623 no . .
H40B H47B 2.0364 no . .
H41 H47B 3.5402 no . .
H41 H53 2.2894 no . .
H42 H44 2.1902 no . .
H42 H46 3.3847 no . .
H44 H51B 3.4684 no . .
H46 H51A 3.3541 no . .
H46 H51B 2.4545 no . .
H47A H52 3.2820 no . .
H47B H52 2.4202 no . .
H50B H55 3.1443 no . .
H52 H53 3.4145 no . .
O1 H36 3.0577 no . 1_645
O1 H45A 2.7311 no . 1_545
O1 H45C 3.4945 no . 1_545
O1 H50C 2.7526 no . 2_645
O2 H6 3.1443 no . 1_655
O2 H8 3.4952 no . 2_655
O2 H25 2.9977 no . 1_655
O2 H41 3.3924 no . 1_655
O2 H43 2.8809 no . 1_655
O2 H49A 2.6490 no . 2_655
O3 H16 2.7894 no . 1_655
O3 H20 3.1330 no . 1_655
O3 H22 2.8807 no . 2_646
O3 H29 2.9835 no . 1_655
O3 H45A 3.4535 no . 2_646
O3 H45B 2.5909 no . 2_646
O5 H35 3.4673 no . .
O5 H39 2.9742 no . 1_455
O5 H51A 2.8603 no . .
O12 H50A 3.3138 no . 2_655
O12 H50B 2.9274 no . 2_655
O12 H51A 3.0398 no . 1_655
O12 H51B 2.6815 no . 1_655
O26 H15 2.5488 no . 1_465
O26 H29 3.4320 no . 2_556
O26 H48C 2.8050 no . 2_556
O26 H49B 2.7467 no . 1_565
O26 H49C 3.5620 no . 1_565
O34 H23 3.3330 no . 1_455
O34 H52 2.7808 no . .
O54 H27 3.2270 no . 2_646
O54 H48B 3.0239 no . 2_646
O54 H53 2.9376 no . 1_655
C1 H21 3.4183 no . 1_655
C1 H32 3.4459 no . 2_645
C1 H40B 3.3270 no . .
C2 H24 3.4226 no . 1_455
C2 H32 2.9585 no . 2_645
C2 H40B 3.2544 no . .
C3 H13 3.0438 no . 2_646
C3 H22 3.5811 no . 2_646
C3 H38A 2.9392 no . .
C5 H20 3.3130 no . 2_556
C5 H33 3.5740 no . 1_655
C5 H37 3.2114 no . 2_556
C5 H44 3.0600 no . .
C6 H49A 3.1167 no . 2_555
C7 H23 3.5710 no . 2_645
C7 H40B 3.5534 no . .
C8 H24 3.3775 no . 1_455
C8 H32 3.1293 no . 2_645
C8 H45C 3.4287 no . 1_545
C9 H41 3.3215 no . 1_655
C10 H45A 3.0327 no . 1_545
C10 H45C 3.2975 no . 1_545
C10 H50C 3.4197 no . 2_645
C11 H41 3.4177 no . 1_655
C13 H33 2.9786 no . 1_655
C13 H37 3.1888 no . 2_556
C13 H44 3.5935 no . .
C14 H13 3.5955 no . 1_455
C14 H37 3.5452 no . 2_556
C14 H38B 3.0474 no . .
C14 H44 3.0043 no . .
C15 H8 3.4552 no . 1_655
C15 H45A 3.4128 no . 1_545
C15 H49B 3.4562 no . 1_655
C16 H27 3.5752 no . 1_455
C16 H38A 3.3693 no . .
C16 H38B 3.1565 no . .
C16 H44 3.4857 no . .
C18 H22 3.2663 no . 2_646
C18 H45B 3.5079 no . 2_646
C19 H13 3.3831 no . 2_646
C19 H27 3.5599 no . 2_646
C19 H38A 3.1378 no . .
C19 H51A 3.4292 no . .
C20 H13 3.1528 no . 2_646
C20 H30 3.2474 no . 1_455
C20 H38A 3.0015 no . .
C21 H24 3.1513 no . 1_455
C21 H32 3.2573 no . 2_645
C21 H40B 3.3091 no . .
C21 H46 3.4903 no . 2_545
C21 H55 3.3516 no . 1_455
C22 H20 2.9515 no . 2_556
C22 H36 3.5988 no . 1_655
C22 H44 3.4513 no . .
C23 H21 3.3079 no . 2_555
C23 H35 3.4145 no . 1_655
C23 H51B 3.4236 no . 1_655
C24 H8 3.4011 no . 1_655
C24 H21 3.1562 no . 1_655
C24 H40A 3.3856 no . 1_655
C25 H40B 3.4429 no . .
C25 H46 3.1761 no . 2_545
C25 H55 3.4080 no . 1_455
C27 H33 3.3300 no . 1_655
C27 H37 3.5196 no . 2_556
C28 H21 3.2478 no . 2_555
C28 H52 3.5585 no . .
C29 H45B 3.2876 no . 2_546
C30 H13 3.0622 no . 2_646
C30 H37 3.2227 no . 1_655
C30 H38A 2.9928 no . .
C31 H20 3.2012 no . 2_556
C31 H49B 3.2038 no . 1_565
C31 H49C 3.4094 no . 1_565
C32 H21 3.5854 no . 2_555
C32 H35 3.0532 no . 1_655
C32 H41 3.5658 no . 1_655
C33 H13 3.0118 no . 1_455
C33 H38B 2.8473 no . .
C33 H42 3.2701 no . 1_455
C33 H44 3.3642 no . .
C35 H21 3.3752 no . 2_555
C35 H32 3.0805 no . 1_455
C35 H47B 3.4059 no . .
C35 H52 3.3163 no . .
C36 H13 3.3993 no . 1_455
C36 H42 3.5768 no . 1_455
C36 H49B 3.5630 no . 1_565
C37 H13 3.3098 no . 2_646
C37 H30 3.1849 no . 1_455
C37 H38A 3.1125 no . .
C37 H51A 3.5476 no . .
C38 H16 3.5819 no . .
C38 H42 3.3032 no . 1_455
C39 H13 3.2319 no . 2_646
C39 H37 3.3111 no . 1_655
C39 H38A 3.0792 no . .
C39 H53 3.5103 no . 1_655
C40 H24 3.0996 no . 1_455
C40 H45C 3.2256 no . 1_545
C40 H48A 3.5895 no . 2_546
C41 H24 3.3437 no . 1_455
C41 H35 3.1524 no . .
C41 H43 3.5764 no . .
C41 H47B 3.2191 no . 1_455
C41 H55 3.2926 no . 1_455
C42 H33 3.3552 no . 1_655
C42 H38B 3.2702 no . 1_655
C42 H49C 3.2766 no . 1_565
C42 H50A 3.4824 no . 2_655
C42 H50B 3.2323 no . 2_655
C42 H51A 3.3918 no . 1_655
C42 H51B 3.0165 no . 1_655
C43 H32 3.4359 no . 1_455
C43 H40B 3.5727 no . .
C43 H47B 3.3715 no . .
C44 H33 3.4005 no . 1_655
C44 H49C 3.0300 no . 1_565
C45 H15 3.2486 no . 1_465
C45 H29 3.3384 no . 2_556
C45 H40A 3.2370 no . 1_565
C45 H47A 3.4978 no . 1_565
C45 H48A 3.3776 no . 2_556
C45 H48B 3.4590 no . 2_656
C45 H48C 3.1625 no . 2_556
C45 H48C 3.3896 no . 2_656
C45 H49B 3.2397 no . 1_565
C46 H50B 3.5909 no . 2_655
C46 H52 3.4560 no . .
C47 H45C 3.5025 no . 1_545
C47 H48B 3.1800 no . 2_646
C47 H53 2.9201 no . 1_655
C48 H45A 3.5288 no . 2_646
C48 H45B 3.1968 no . 2_546
C48 H45B 3.4935 no . 2_646
C48 H45C 3.5822 no . 2_546
C48 H47A 3.0884 no . 2_656
C49 H6 3.0204 no . 2_545
C49 H45A 3.3413 no . 1_545
C49 H50A 3.3938 no . 2_545
C49 H50C 3.3908 no . 2_545
C49 H50C 3.2027 no . 2_645
C50 H23 3.4628 no . 2_645
C50 H42 3.2990 no . 2_645
C50 H49A 3.3340 no . 2_555
C50 H49A 3.5110 no . 2_655
C50 H49B 3.4961 no . 2_555
C50 H51B 3.4090 no . 2_545
C51 H23 3.2854 no . 1_455
C51 H42 3.2185 no . 1_455
C51 H50A 3.4814 no . 2_555
C51 H52 3.4718 no . .
C52 H51A 3.5126 no . .
C52 H53 3.5718 no . 1_655
C53 H35 3.2702 no . .
C53 H39 3.1677 no . 1_455
C53 H47B 2.9206 no . 1_455
C53 H48A 3.5774 no . 2_546
C53 H51A 3.5112 no . .
C55 H21 3.3517 no . 1_655
C55 H40B 3.4778 no . .
C55 H41 3.1300 no . 1_655
H6 O2 3.1443 no . 1_455
H6 C49 3.0204 no . 2_555
H6 H8 3.2310 no . 2_555
H6 H49A 2.2350 no . 2_555
H6 H49B 3.0644 no . 2_555
H6 H49C 3.4090 no . 2_555
H8 O2 3.4952 no . 2_645
H8 C15 3.4552 no . 1_455
H8 C24 3.4011 no . 1_455
H8 H6 3.2310 no . 2_545
H8 H15 3.1869 no . 1_455
H8 H24 3.0743 no . 1_455
H8 H32 3.3405 no . 2_645
H8 H45C 3.5771 no . 1_545
H13 C3 3.0438 no . 2_656
H13 C14 3.5955 no . 1_655
H13 C19 3.3831 no . 2_656
H13 C20 3.1528 no . 2_656
H13 C30 3.0622 no . 2_656
H13 C33 3.0118 no . 1_655
H13 C36 3.3993 no . 1_655
H13 C37 3.3098 no . 2_656
H13 C39 3.2319 no . 2_656
H13 H30 3.4991 no . 2_656
H13 H33 2.8719 no . 1_655
H13 H36 3.5463 no . 1_655
H13 H37 3.4775 no . 2_556
H15 O26 2.5488 no . 1_645
H15 C45 3.2486 no . 1_645
H15 H8 3.1869 no . 1_655
H15 H36 3.2202 no . 1_645
H15 H45A 3.4238 no . 1_545
H15 H45C 2.9003 no . 1_645
H15 H48C 3.2377 no . 2_646
H15 H49B 2.7365 no . 1_655
H15 H50C 3.4991 no . 2_645
H16 O3 2.7894 no . 1_455
H16 C38 3.5819 no . .
H16 H27 3.1349 no . 1_455
H16 H30 3.3371 no . 1_455
H16 H38A 3.2304 no . .
H16 H38B 3.0241 no . .
H20 O3 3.1330 no . 1_455
H20 C5 3.3130 no . 2_546
H20 C22 2.9515 no . 2_546
H20 C31 3.2012 no . 2_546
H20 H22 3.1074 no . 2_546
H20 H30 2.9044 no . 1_455
H20 H38A 3.5151 no . .
H20 H45B 3.3865 no . 2_546
H21 C1 3.4183 no . 1_455
H21 C23 3.3079 no . 2_545
H21 C24 3.1562 no . 1_455
H21 C28 3.2478 no . 2_545
H21 C32 3.5854 no . 2_545
H21 C35 3.3752 no . 2_545
H21 C55 3.3517 no . 1_455
H21 H24 2.8044 no . 1_455
H21 H32 3.4725 no . 2_645
H21 H46 3.2626 no . 2_545
H21 H55 3.0134 no . 1_455
H22 O3 2.8807 no . 2_656
H22 C3 3.5811 no . 2_656
H22 C18 3.2663 no . 2_656
H22 H20 3.1074 no . 2_556
H22 H36 3.1660 no . 1_655
H23 O34 3.3330 no . 1_655
H23 C7 3.5710 no . 2_655
H23 C50 3.4628 no . 2_655
H23 C51 3.2854 no . 1_655
H23 H35 3.2794 no . 1_655
H23 H46 3.5119 no . 1_655
H23 H50A 3.0880 no . 2_655
H23 H50B 2.9958 no . 2_655
H23 H51A 3.3225 no . 1_655
H23 H51B 2.6523 no . 1_655
H24 C2 3.4226 no . 1_655
H24 C8 3.3775 no . 1_655
H24 C21 3.1513 no . 1_655
H24 C40 3.0996 no . 1_655
H24 C41 3.3437 no . 1_655
H24 H8 3.0743 no . 1_655
H24 H21 2.8044 no . 1_655
H24 H40A 2.5673 no . 1_655
H24 H40B 2.8990 no . 1_655
H24 H41 3.0904 no . 1_655
H24 H45C 3.1612 no . 1_645
H25 O2 2.9977 no . 1_455
H25 H46 2.6822 no . 2_545
H25 H49A 3.1699 no . 2_555
H25 H50B 2.9016 no . 1_455
H25 H55 3.1027 no . 1_455
H27 O54 3.2270 no . 2_656
H27 C16 3.5752 no . 1_655
H27 C19 3.5599 no . 2_656
H27 H16 3.1349 no . 1_655
H27 H33 3.4588 no . 1_655
H29 O3 2.9835 no . 1_455
H29 O26 3.4320 no . 2_546
H29 C45 3.3384 no . 2_546
H29 H45B 2.5415 no . 2_546
H30 C20 3.2474 no . 1_655
H30 C37 3.1849 no . 1_655
H30 H13 3.4991 no . 2_646
H30 H16 3.3371 no . 1_655
H30 H20 2.9044 no . 1_655
H30 H37 2.8007 no . 1_655
H30 H38A 3.5126 no . .
H30 H38A 3.5935 no . 1_655
H30 H51A 3.4168 no . 1_655
H32 C1 3.4459 no . 2_655
H32 C2 2.9585 no . 2_655
H32 C8 3.1293 no . 2_655
H32 C21 3.2573 no . 2_655
H32 C35 3.0805 no . 1_655
H32 C43 3.4359 no . 1_655
H32 H8 3.3405 no . 2_655
H32 H21 3.4725 no . 2_655
H32 H35 2.5812 no . 1_655
H32 H43 3.2614 no . 1_655
H33 C5 3.5740 no . 1_455
H33 C13 2.9786 no . 1_455
H33 C27 3.3300 no . 1_455
H33 C42 3.3552 no . 1_455
H33 C44 3.4005 no . 1_455
H33 H13 2.8719 no . 1_455
H33 H27 3.4588 no . 1_455
H33 H38B 2.7080 no . .
H33 H42 2.6818 no . 1_455
H33 H44 2.9175 no . 1_455
H35 O5 3.4673 no . .
H35 C23 3.4145 no . 1_455
H35 C32 3.0532 no . 1_455
H35 C41 3.1524 no . .
H35 C53 3.2702 no . .
H35 H23 3.2794 no . 1_455
H35 H32 2.5812 no . 1_455
H35 H41 3.2063 no . .
H35 H47B 3.4530 no . .
H35 H52 2.9924 no . .
H36 O1 3.0577 no . 1_465
H36 C22 3.5988 no . 1_455
H36 H13 3.5463 no . 1_455
H36 H15 3.2202 no . 1_465
H36 H22 3.1660 no . 1_455
H36 H42 3.2767 no . 1_455
H36 H44 3.5385 no . 1_455
H36 H45A 3.4539 no . 1_455
H36 H49B 3.4831 no . 1_565
H36 H50C 3.5187 no . 2_555
H37 C5 3.2114 no . 2_546
H37 C13 3.1888 no . 2_546
H37 C14 3.5452 no . 2_546
H37 C27 3.5196 no . 2_546
H37 C30 3.2227 no . 1_455
H37 C39 3.3111 no . 1_455
H37 H13 3.4775 no . 2_546
H37 H30 2.8007 no . 1_455
H37 H39 2.9632 no . 1_455
H38A C3 2.9392 no . .
H38A C16 3.3693 no . .
H38A C19 3.1378 no . .
H38A C20 3.0015 no . .
H38A C30 2.9928 no . .
H38A C37 3.1125 no . .
H38A C39 3.0792 no . .
H38A H16 3.2304 no . .
H38A H20 3.5151 no . .
H38A H30 3.5935 no . 1_455
H38A H30 3.5126 no . .
H38B C14 3.0474 no . .
H38B C16 3.1565 no . .
H38B C33 2.8473 no . .
H38B C42 3.2702 no . 1_455
H38B H16 3.0241 no . .
H38B H33 2.7080 no . .
H38B H42 2.5459 no . 1_455
H39 O5 2.9742 no . 1_655
H39 C53 3.1677 no . 1_655
H39 H37 2.9632 no . 1_655
H39 H51A 3.1943 no . 1_655
H39 H53 2.6265 no . 1_655
H40A C24 3.3856 no . 1_455
H40A C45 3.2370 no . 1_545
H40A H24 2.5673 no . 1_455
H40A H45B 3.3634 no . 1_545
H40A H45C 2.3455 no . 1_545
H40A H48A 2.8906 no . 2_546
H40B C1 3.3270 no . .
H40B C2 3.2544 no . .
H40B C7 3.5534 no . .
H40B C21 3.3091 no . .
H40B C25 3.4429 no . .
H40B C43 3.5727 no . .
H40B C55 3.4778 no . .
H40B H24 2.8990 no . 1_455
H40B H43 3.0334 no . .
H40B H45C 3.4806 no . 1_545
H40B H55 3.3896 no . 1_455
H41 O2 3.3924 no . 1_455
H41 C9 3.3215 no . 1_455
H41 C11 3.4177 no . 1_455
H41 C32 3.5658 no . 1_455
H41 C55 3.1300 no . 1_455
H41 H24 3.0904 no . 1_455
H41 H35 3.2063 no . .
H41 H43 3.3280 no . .
H41 H47B 3.0229 no . 1_455
H41 H55 2.4459 no . 1_455
H42 C33 3.2701 no . 1_655
H42 C36 3.5768 no . 1_655
H42 C38 3.3032 no . 1_655
H42 C50 3.2990 no . 2_655
H42 C51 3.2185 no . 1_655
H42 H33 2.6818 no . 1_655
H42 H36 3.2767 no . 1_655
H42 H38B 2.5459 no . 1_655
H42 H49C 3.3588 no . 1_565
H42 H50A 3.0100 no . 2_655
H42 H50B 3.1433 no . 2_655
H42 H50C 3.1881 no . 2_655
H42 H51A 3.2155 no . 1_655
H42 H51B 2.6106 no . 1_655
H43 O2 2.8809 no . 1_455
H43 C41 3.5764 no . .
H43 H32 3.2614 no . 1_455
H43 H40B 3.0334 no . .
H43 H41 3.3280 no . .
H43 H47B 3.3842 no . .
H44 C5 3.0600 no . .
H44 C13 3.5935 no . .
H44 C14 3.0043 no . .
H44 C16 3.4857 no . .
H44 C22 3.4513 no . .
H44 C33 3.3642 no . .
H44 H33 2.9175 no . 1_655
H44 H36 3.5385 no . 1_655
H44 H49C 2.6847 no . 1_565
H45A O1 2.7311 no . 1_565
H45A O3 3.4535 no . 2_656
H45A C10 3.0327 no . 1_565
H45A C15 3.4128 no . 1_565
H45A C48 3.5288 no . 2_656
H45A C49 3.3413 no . 1_565
H45A H15 3.4238 no . 1_565
H45A H36 3.4539 no . 1_655
H45A H48B 3.3541 no . 2_656
H45A H48C 2.8398 no . 2_656
H45A H49B 3.0743 no . 1_565
H45A H49C 3.5957 no . 1_565
H45B O3 2.5909 no . 2_656
H45B C18 3.5079 no . 2_656
H45B C29 3.2876 no . 2_556
H45B C48 3.1968 no . 2_556
H45B C48 3.4935 no . 2_656
H45B H20 3.3865 no . 2_556
H45B H29 2.5415 no . 2_556
H45B H40A 3.3634 no . 1_565
H45B H47A 3.4281 no . 1_565
H45B H48A 2.9260 no . 2_556
H45B H48B 2.9559 no . 2_656
H45B H48C 2.9536 no . 2_556
H45B H48C 3.2097 no . 2_656
H45C O1 3.4945 no . 1_565
H45C C8 3.4287 no . 1_565
H45C C10 3.2975 no . 1_565
H45C C40 3.2256 no . 1_565
H45C C47 3.5025 no . 1_565
H45C C48 3.5822 no . 2_556
H45C H8 3.5771 no . 1_565
H45C H15 2.9003 no . 1_465
H45C H24 3.1612 no . 1_465
H45C H40A 2.3455 no . 1_565
H45C H40B 3.4806 no . 1_565
H45C H47A 2.8818 no . 1_565
H45C H48A 3.1529 no . 2_556
H45C H48B 3.5225 no . 2_656
H45C H48C 3.1584 no . 2_556
H45C H49B 3.2810 no . 1_565
H46 C21 3.4903 no . 2_555
H46 C25 3.1761 no . 2_555
H46 H21 3.2626 no . 2_555
H46 H23 3.5119 no . 1_455
H46 H25 2.6822 no . 2_555
H46 H50A 3.3006 no . 2_555
H46 H50B 3.1211 no . 2_655
H47A C45 3.4978 no . 1_545
H47A C48 3.0884 no . 2_646
H47A H45B 3.4281 no . 1_545
H47A H45C 2.8818 no . 1_545
H47A H48A 3.1437 no . 2_646
H47A H48B 2.4441 no . 2_646
H47A H48C 3.2171 no . 2_646
H47A H53 3.1957 no . 1_655
H47B C35 3.4059 no . .
H47B C41 3.2191 no . 1_655
H47B C43 3.3715 no . .
H47B C53 2.9206 no . 1_655
H47B H35 3.4530 no . .
H47B H41 3.0229 no . 1_655
H47B H43 3.3842 no . .
H47B H53 2.1869 no . 1_655
H48A C40 3.5895 no . 2_556
H48A C45 3.3776 no . 2_546
H48A C53 3.5774 no . 2_556
H48A H40A 2.8906 no . 2_556
H48A H45B 2.9260 no . 2_546
H48A H45C 3.1529 no . 2_546
H48A H47A 3.1437 no . 2_656
H48B O54 3.0239 no . 2_656
H48B C45 3.4590 no . 2_646
H48B C47 3.1800 no . 2_656
H48B H45A 3.3541 no . 2_646
H48B H45B 2.9559 no . 2_646
H48B H45C 3.5225 no . 2_646
H48B H47A 2.4441 no . 2_656
H48C O26 2.8050 no . 2_546
H48C C45 3.1625 no . 2_546
H48C C45 3.3896 no . 2_646
H48C H15 3.2377 no . 2_656
H48C H45A 2.8398 no . 2_646
H48C H45B 2.9536 no . 2_546
H48C H45B 3.2097 no . 2_646
H48C H45C 3.1584 no . 2_546
H48C H47A 3.2171 no . 2_656
H49A O2 2.6490 no . 2_645
H49A C6 3.1167 no . 2_545
H49A C50 3.3340 no . 2_545
H49A C50 3.5110 no . 2_645
H49A H6 2.2350 no . 2_545
H49A H25 3.1699 no . 2_545
H49A H50A 3.0875 no . 2_545
H49A H50B 3.1465 no . 2_645
H49A H50C 3.2420 no . 2_545
H49A H50C 3.0308 no . 2_645
H49B O26 2.7467 no . 1_545
H49B C15 3.4562 no . 1_455
H49B C31 3.2038 no . 1_545
H49B C36 3.5630 no . 1_545
H49B C45 3.2397 no . 1_545
H49B C50 3.4961 no . 2_545
H49B H6 3.0644 no . 2_545
H49B H15 2.7365 no . 1_455
H49B H36 3.4831 no . 1_545
H49B H45A 3.0743 no . 1_545
H49B H45C 3.2810 no . 1_545
H49B H50A 3.4132 no . 2_545
H49B H50C 2.9601 no . 2_545
H49C O26 3.5620 no . 1_545
H49C C31 3.4094 no . 1_545
H49C C42 3.2766 no . 1_545
H49C C44 3.0300 no . 1_545
H49C H6 3.4090 no . 2_545
H49C H42 3.3588 no . 1_545
H49C H44 2.6847 no . 1_545
H49C H45A 3.5957 no . 1_545
H49C H50A 3.1234 no . 2_545
H49C H50B 3.4616 no . 2_645
H49C H50C 3.4215 no . 2_545
H49C H50C 3.2234 no . 2_645
H50A O12 3.3138 no . 2_645
H50A C42 3.4824 no . 2_645
H50A C49 3.3938 no . 2_555
H50A C51 3.4814 no . 2_545
H50A H23 3.0880 no . 2_645
H50A H42 3.0100 no . 2_645
H50A H46 3.3006 no . 2_545
H50A H49A 3.0875 no . 2_555
H50A H49B 3.4132 no . 2_555
H50A H49C 3.1234 no . 2_555
H50A H51B 2.5456 no . 2_545
H50B O12 2.9274 no . 2_645
H50B C42 3.2323 no . 2_645
H50B C46 3.5909 no . 2_645
H50B H23 2.9958 no . 2_645
H50B H25 2.9016 no . 1_655
H50B H42 3.1433 no . 2_645
H50B H46 3.1211 no . 2_645
H50B H49A 3.1465 no . 2_655
H50B H49C 3.4616 no . 2_655
H50B H51B 3.5033 no . 2_545
H50C O1 2.7526 no . 2_655
H50C C10 3.4197 no . 2_655
H50C C49 3.3908 no . 2_555
H50C C49 3.2027 no . 2_655
H50C H15 3.4991 no . 2_655
H50C H36 3.5187 no . 2_545
H50C H42 3.1881 no . 2_645
H50C H49A 3.2420 no . 2_555
H50C H49A 3.0308 no . 2_655
H50C H49B 2.9601 no . 2_555
H50C H49C 3.4215 no . 2_555
H50C H49C 3.2234 no . 2_655
H51A O5 2.8603 no . .
H51A O12 3.0398 no . 1_455
H51A C19 3.4292 no . .
H51A C37 3.5476 no . .
H51A C42 3.3918 no . 1_455
H51A C52 3.5126 no . .
H51A C53 3.5112 no . .
H51A H23 3.3225 no . 1_455
H51A H30 3.4168 no . 1_455
H51A H39 3.1943 no . 1_455
H51A H42 3.2155 no . 1_455
H51A H52 3.2003 no . .
H51A H53 3.5431 no . .
H51B O12 2.6815 no . 1_455
H51B C23 3.4236 no . 1_455
H51B C42 3.0165 no . 1_455
H51B C50 3.4090 no . 2_555
H51B H23 2.6523 no . 1_455
H51B H42 2.6106 no . 1_455
H51B H50A 2.5456 no . 2_555
H51B H50B 3.5033 no . 2_555
H52 O34 2.7808 no . .
H52 C28 3.5585 no . .
H52 C35 3.3163 no . .
H52 C46 3.4560 no . .
H52 C51 3.4718 no . .
H52 H35 2.9924 no . .
H52 H51A 3.2003 no . .
H52 H53 2.9802 no . 1_655
H53 O54 2.9376 no . 1_455
H53 C39 3.5103 no . 1_455
H53 C47 2.9201 no . 1_455
H53 C52 3.5718 no . 1_455
H53 H39 2.6265 no . 1_455
H53 H47A 3.1957 no . 1_455
H53 H47B 2.1869 no . 1_455
H53 H51A 3.5431 no . .
H53 H52 2.9802 no . 1_455
H55 C21 3.3516 no . 1_655
H55 C25 3.4080 no . 1_655
H55 C41 3.2926 no . 1_655
H55 H21 3.0134 no . 1_655
H55 H25 3.1027 no . 1_655
H55 H40B 3.3896 no . 1_655
H55 H41 2.4459 no . 1_655

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

#==============================================================================
# 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 985709'
#######################################################################
#
#                 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_02

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

_chemical_formula_sum            'C29 H31 Cl2 N O6 S'
_chemical_formula_moiety         'C29 H31 Cl2 N O6 S'
_chemical_formula_weight         592.53
_chemical_melting_point          ?
_chemical_absolute_configuration rmad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.615(4)
_cell_length_b                   8.416(3)
_cell_length_c                   15.096(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.245(8)
_cell_angle_gamma                90.0000
_cell_volume                     1393.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15932
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.70
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620.00
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_T_max  0.932

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

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.827
_diffrn_reflns_number            17608
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_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             6329
_reflns_number_gt                5770
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1240
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6329
_refine_ls_number_parameters     352
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0546P)²+0.3708P] 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          0.000
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2929 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.21(6)

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)
;
S S 0.1246 0.1234
;
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 0.82404(8) -0.05257(11) -0.08726(6) 0.0382(2) Uani 1.0 2 d . . .
Cl34 Cl 0.58216(7) -0.11899(9) -0.04121(5) 0.03327(17) Uani 1.0 2 d . . .
S4 S 0.86527(7) 0.58276(9) 0.13638(5) 0.02937(17) Uani 1.0 2 d . . .
O2 O 0.8718(3) 0.5452(3) 0.04529(16) 0.0417(6) Uani 1.0 2 d . . .
O6 O 1.07417(19) 0.2383(3) 0.24740(16) 0.0318(5) Uani 1.0 2 d . . .
O9 O 0.4319(3) 0.1338(4) 0.40545(17) 0.0459(7) Uani 1.0 2 d . . .
O10 O 0.62651(18) 0.2593(3) 0.24218(14) 0.0274(5) Uani 1.0 2 d . . .
O15 O 0.7474(2) 0.5739(4) 0.14809(19) 0.0453(6) Uani 1.0 2 d . . .
O35 O 0.82931(19) 0.2831(3) 0.31985(14) 0.0283(5) Uani 1.0 2 d . . .
N13 N 0.9655(2) 0.4674(3) 0.21905(16) 0.0217(5) Uani 1.0 2 d . . .
C5 C 0.8709(3) 0.2133(4) 0.1431(2) 0.0225(6) Uani 1.0 2 d . . .
C7 C 0.9782(3) 0.3050(4) 0.2074(2) 0.0223(6) Uani 1.0 2 d . . .
C8 C 0.7452(3) 0.2496(4) 0.25024(19) 0.0220(6) Uani 1.0 2 d . . .
C11 C 0.6723(3) 0.0857(4) 0.1037(2) 0.0244(6) Uani 1.0 2 d . . .
C12 C 0.7989(3) 0.0407(4) 0.0072(2) 0.0253(6) Uani 1.0 2 d . . .
C14 C 0.4283(3) 0.0308(4) 0.2558(3) 0.0295(7) Uani 1.0 2 d . . .
C16 C 0.7614(3) 0.1850(4) 0.16217(19) 0.0217(6) Uani 1.0 2 d . . .
C17 C 0.6911(3) 0.0107(4) 0.0272(2) 0.0233(6) Uani 1.0 2 d . . .
C18 C 0.8882(3) 0.1403(4) 0.0646(2) 0.0252(6) Uani 1.0 2 d . . .
C19 C 1.0726(3) 0.5571(4) 0.28070(19) 0.0228(6) Uani 1.0 2 d . . .
C20 C 1.0011(3) 0.7667(4) 0.3640(2) 0.0293(7) Uani 1.0 2 d . . .
C21 C 0.6052(3) 0.3133(4) 0.3274(2) 0.0298(7) Uani 1.0 2 d . . .
C22 C 0.3881(3) -0.1187(5) 0.1119(3) 0.0400(8) Uani 1.0 2 d . . .
C23 C 0.3629(3) 0.0093(4) 0.1615(3) 0.0325(7) Uani 1.0 2 d . . .
C24 C 0.4793(4) -0.2276(5) 0.1570(3) 0.0439(9) Uani 1.0 2 d . . .
C25 C 1.2201(3) 0.7836(5) 0.4061(3) 0.0373(8) Uani 1.0 2 d . . .
C26 C 0.9433(4) 0.7672(4) 0.1787(3) 0.0357(7) Uani 1.0 2 d . . .
C27 C 0.5188(3) -0.0807(5) 0.3004(3) 0.0376(8) Uani 1.0 2 d . . .
C28 C 0.8827(3) 0.6858(5) 0.3654(3) 0.0382(8) Uani 1.0 2 d . . .
C29 C 0.3998(3) 0.1718(5) 0.3071(3) 0.0319(7) Uani 1.0 2 d . . .
C30 C 1.0369(3) 0.7358(4) 0.2745(2) 0.0272(6) Uani 1.0 2 d . . .
C31 C 0.4673(3) 0.3300(4) 0.3065(3) 0.0301(7) Uani 1.0 2 d . . .
C32 C 1.1117(3) 0.5200(4) 0.3878(2) 0.0266(6) Uani 1.0 2 d . . .
C33 C 1.1616(4) 0.8238(4) 0.2994(3) 0.0352(8) Uani 1.0 2 d . . .
C36 C 1.1184(3) 0.6891(4) 0.4295(2) 0.0306(7) Uani 1.0 2 d . . .
C37 C 0.4443(4) 0.4151(5) 0.3898(3) 0.0454(9) Uani 1.0 2 d . . .
C38 C 0.5422(4) -0.2096(5) 0.2502(3) 0.0450(9) Uani 1.0 2 d . . .
C39 C 0.4259(4) 0.2801(6) 0.4516(3) 0.0505(11) Uani 1.0 2 d . . .
C40 C 0.9892(4) 0.9458(5) 0.3836(3) 0.0453(9) Uani 1.0 2 d . . .
H11 H 0.5997 0.0694 0.1158 0.0292 Uiso 1.0 2 calc R . .
H18 H 0.9595 0.1587 0.0510 0.0303 Uiso 1.0 2 calc R . .
H19 H 1.1423 0.5423 0.2586 0.0273 Uiso 1.0 2 calc R . .
H21A H 0.6450 0.4148 0.3471 0.0358 Uiso 1.0 2 calc R . .
H21B H 0.6386 0.2372 0.3776 0.0358 Uiso 1.0 2 calc R . .
H22 H 0.3439 -0.1314 0.0486 0.0480 Uiso 1.0 2 calc R . .
H23 H 0.3017 0.0809 0.1310 0.0390 Uiso 1.0 2 calc R . .
H24 H 0.4970 -0.3117 0.1238 0.0526 Uiso 1.0 2 calc R . .
H25A H 1.2929 0.7194 0.4174 0.0448 Uiso 1.0 2 calc R . .
H25B H 1.2411 0.8797 0.4435 0.0448 Uiso 1.0 2 calc R . .
H26A H 0.9833 0.8056 0.1357 0.0428 Uiso 1.0 2 calc R . .
H26B H 0.8855 0.8472 0.1836 0.0428 Uiso 1.0 2 calc R . .
H27 H 0.5635 -0.0688 0.3637 0.0451 Uiso 1.0 2 calc R . .
H28A H 0.8793 0.6874 0.4281 0.0458 Uiso 1.0 2 calc R . .
H28B H 0.8814 0.5777 0.3447 0.0458 Uiso 1.0 2 calc R . .
H28C H 0.8137 0.7417 0.3243 0.0458 Uiso 1.0 2 calc R . .
H29 H 0.3119 0.1920 0.2822 0.0382 Uiso 1.0 2 calc R . .
H31 H 0.4295 0.3881 0.2478 0.0361 Uiso 1.0 2 calc R . .
H32A H 1.0514 0.4552 0.4027 0.0319 Uiso 1.0 2 calc R . .
H32B H 1.1902 0.4671 0.4099 0.0319 Uiso 1.0 2 calc R . .
H33A H 1.1506 0.9374 0.2893 0.0422 Uiso 1.0 2 calc R . .
H33B H 1.2105 0.7832 0.2633 0.0422 Uiso 1.0 2 calc R . .
H36 H 1.1256 0.6911 0.4960 0.0367 Uiso 1.0 2 calc R . .
H37A H 0.5137 0.4803 0.4238 0.0544 Uiso 1.0 2 calc R . .
H37B H 0.3724 0.4819 0.3682 0.0544 Uiso 1.0 2 calc R . .
H38 H 0.6013 -0.2838 0.2807 0.0539 Uiso 1.0 2 calc R . .
H39A H 0.4889 0.2833 0.5126 0.0606 Uiso 1.0 2 calc R . .
H39B H 0.3472 0.2905 0.4604 0.0606 Uiso 1.0 2 calc R . .
H40A H 1.0554 1.0032 0.3738 0.0544 Uiso 1.0 2 calc R . .
H40B H 0.9916 0.9596 0.4473 0.0544 Uiso 1.0 2 calc R . .
H40C H 0.9132 0.9856 0.3418 0.0544 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Auto 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r4'
_computing_structure_solution    ?
_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 C12 1.734(4) yes . .
Cl34 C17 1.731(3) yes . .
S4 O2 1.437(3) yes . .
S4 O15 1.439(3) yes . .
S4 N13 1.702(3) yes . .
S4 C26 1.805(4) yes . .
O6 C7 1.216(4) yes . .
O9 C29 1.443(5) yes . .
O9 C39 1.427(6) yes . .
O10 C8 1.346(4) yes . .
O10 C21 1.461(5) yes . .
O35 C8 1.209(3) yes . .
N13 C7 1.392(4) yes . .
N13 C19 1.491(4) yes . .
C5 C7 1.514(4) yes . .
C5 C16 1.414(5) yes . .
C5 C18 1.406(5) yes . .
C8 C16 1.505(5) yes . .
C11 C16 1.395(4) yes . .
C11 C17 1.395(5) yes . .
C12 C17 1.404(5) yes . .
C12 C18 1.391(4) yes . .
C14 C23 1.386(5) yes . .
C14 C27 1.405(5) yes . .
C14 C29 1.512(5) yes . .
C19 C30 1.555(4) yes . .
C19 C32 1.561(4) yes . .
C20 C28 1.540(6) yes . .
C20 C30 1.562(5) yes . .
C20 C36 1.541(4) yes . .
C20 C40 1.551(5) yes . .
C21 C31 1.534(5) yes . .
C22 C23 1.397(6) yes . .
C22 C24 1.397(5) yes . .
C24 C38 1.362(6) yes . .
C25 C33 1.565(5) yes . .
C25 C36 1.557(6) yes . .
C26 C30 1.518(4) yes . .
C27 C38 1.401(6) yes . .
C29 C31 1.546(5) yes . .
C30 C33 1.559(5) yes . .
C31 C37 1.544(6) yes . .
C32 C36 1.547(5) yes . .
C37 C39 1.530(7) yes . .
C11 H11 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.980 no . .
C21 H21A 0.970 no . .
C21 H21B 0.970 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C25 H25A 0.970 no . .
C25 H25B 0.970 no . .
C26 H26A 0.970 no . .
C26 H26B 0.970 no . .
C27 H27 0.930 no . .
C28 H28A 0.960 no . .
C28 H28B 0.960 no . .
C28 H28C 0.960 no . .
C29 H29 0.980 no . .
C31 H31 0.980 no . .
C32 H32A 0.970 no . .
C32 H32B 0.970 no . .
C33 H33A 0.970 no . .
C33 H33B 0.970 no . .
C36 H36 0.980 no . .
C37 H37A 0.970 no . .
C37 H37B 0.970 no . .
C38 H38 0.930 no . .
C39 H39A 0.970 no . .
C39 H39B 0.970 no . .
C40 H40A 0.960 no . .
C40 H40B 0.960 no . .
C40 H40C 0.960 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
O2 S4 O15 117.29(16) yes . . .
O2 S4 N13 109.70(15) yes . . .
O2 S4 C26 110.47(17) yes . . .
O15 S4 N13 109.20(15) yes . . .
O15 S4 C26 112.82(18) yes . . .
N13 S4 C26 95.09(13) yes . . .
C29 O9 C39 105.8(3) yes . . .
C8 O10 C21 113.9(2) yes . . .
S4 N13 C7 122.89(18) yes . . .
S4 N13 C19 113.41(18) yes . . .
C7 N13 C19 118.3(3) yes . . .
C7 C5 C16 124.0(3) yes . . .
C7 C5 C18 116.6(3) yes . . .
C16 C5 C18 119.0(3) yes . . .
O6 C7 N13 120.6(3) yes . . .
O6 C7 C5 120.6(3) yes . . .
N13 C7 C5 118.8(3) yes . . .
O10 C8 O35 125.1(3) yes . . .
O10 C8 C16 111.4(2) yes . . .
O35 C8 C16 123.5(3) yes . . .
C16 C11 C17 120.6(3) yes . . .
Cl1 C12 C17 119.9(2) yes . . .
Cl1 C12 C18 119.5(3) yes . . .
C17 C12 C18 120.6(3) yes . . .
C23 C14 C27 118.4(4) yes . . .
C23 C14 C29 119.3(3) yes . . .
C27 C14 C29 122.3(3) yes . . .
C5 C16 C8 120.1(3) yes . . .
C5 C16 C11 120.1(3) yes . . .
C8 C16 C11 119.5(3) yes . . .
Cl34 C17 C11 119.7(3) yes . . .
Cl34 C17 C12 120.9(3) yes . . .
C11 C17 C12 119.4(3) yes . . .
C5 C18 C12 120.3(3) yes . . .
N13 C19 C30 107.5(2) yes . . .
N13 C19 C32 116.3(3) yes . . .
C30 C19 C32 103.7(3) yes . . .
C28 C20 C30 115.6(3) yes . . .
C28 C20 C36 114.1(3) yes . . .
C28 C20 C40 107.0(4) yes . . .
C30 C20 C36 93.0(3) yes . . .
C30 C20 C40 113.1(3) yes . . .
C36 C20 C40 113.9(3) yes . . .
O10 C21 C31 108.4(3) yes . . .
C23 C22 C24 120.2(4) yes . . .
C14 C23 C22 120.7(3) yes . . .
C22 C24 C38 119.6(4) yes . . .
C33 C25 C36 103.8(3) yes . . .
S4 C26 C30 107.8(3) yes . . .
C14 C27 C38 120.4(3) yes . . .
O9 C29 C14 109.1(3) yes . . .
O9 C29 C31 103.7(3) yes . . .
C14 C29 C31 118.4(3) yes . . .
C19 C30 C20 104.5(3) yes . . .
C19 C30 C26 108.6(3) yes . . .
C19 C30 C33 103.7(3) yes . . .
C20 C30 C26 118.9(3) yes . . .
C20 C30 C33 101.7(3) yes . . .
C26 C30 C33 117.6(3) yes . . .
C21 C31 C29 114.7(3) yes . . .
C21 C31 C37 108.9(3) yes . . .
C29 C31 C37 99.9(3) yes . . .
C19 C32 C36 101.3(3) yes . . .
C25 C33 C30 101.5(3) yes . . .
C20 C36 C25 102.4(3) yes . . .
C20 C36 C32 102.3(3) yes . . .
C25 C36 C32 108.6(3) yes . . .
C31 C37 C39 104.4(4) yes . . .
C24 C38 C27 120.7(4) yes . . .
O9 C39 C37 107.7(4) yes . . .
C16 C11 H11 119.716 no . . .
C17 C11 H11 119.705 no . . .
C5 C18 H18 119.857 no . . .
C12 C18 H18 119.861 no . . .
N13 C19 H19 109.672 no . . .
C30 C19 H19 109.673 no . . .
C32 C19 H19 109.668 no . . .
O10 C21 H21A 110.017 no . . .
O10 C21 H21B 110.018 no . . .
C31 C21 H21A 110.012 no . . .
C31 C21 H21B 110.013 no . . .
H21A C21 H21B 108.366 no . . .
C23 C22 H22 119.899 no . . .
C24 C22 H22 119.900 no . . .
C14 C23 H23 119.645 no . . .
C22 C23 H23 119.640 no . . .
C22 C24 H24 120.213 no . . .
C38 C24 H24 120.209 no . . .
C33 C25 H25A 110.997 no . . .
C33 C25 H25B 110.997 no . . .
C36 C25 H25A 110.983 no . . .
C36 C25 H25B 110.984 no . . .
H25A C25 H25B 108.982 no . . .
S4 C26 H26A 110.148 no . . .
S4 C26 H26B 110.142 no . . .
C30 C26 H26A 110.148 no . . .
C30 C26 H26B 110.147 no . . .
H26A C26 H26B 108.456 no . . .
C14 C27 H27 119.809 no . . .
C38 C27 H27 119.803 no . . .
C20 C28 H28A 109.469 no . . .
C20 C28 H28B 109.469 no . . .
C20 C28 H28C 109.467 no . . .
H28A C28 H28B 109.472 no . . .
H28A C28 H28C 109.476 no . . .
H28B C28 H28C 109.474 no . . .
O9 C29 H29 108.388 no . . .
C14 C29 H29 108.396 no . . .
C31 C29 H29 108.387 no . . .
C21 C31 H31 110.964 no . . .
C29 C31 H31 110.962 no . . .
C37 C31 H31 110.967 no . . .
C19 C32 H32A 111.509 no . . .
C19 C32 H32B 111.510 no . . .
C36 C32 H32A 111.519 no . . .
C36 C32 H32B 111.517 no . . .
H32A C32 H32B 109.342 no . . .
C25 C33 H33A 111.472 no . . .
C25 C33 H33B 111.474 no . . .
C30 C33 H33A 111.480 no . . .
C30 C33 H33B 111.476 no . . .
H33A C33 H33B 109.306 no . . .
C20 C36 H36 114.087 no . . .
C25 C36 H36 114.097 no . . .
C32 C36 H36 114.090 no . . .
C31 C37 H37A 110.880 no . . .
C31 C37 H37B 110.879 no . . .
C39 C37 H37A 110.886 no . . .
C39 C37 H37B 110.889 no . . .
H37A C37 H37B 108.916 no . . .
C24 C38 H38 119.640 no . . .
C27 C38 H38 119.644 no . . .
O9 C39 H39A 110.159 no . . .
O9 C39 H39B 110.154 no . . .
C37 C39 H39A 110.164 no . . .
C37 C39 H39B 110.161 no . . .
H39A C39 H39B 108.474 no . . .
C20 C40 H40A 109.475 no . . .
C20 C40 H40B 109.470 no . . .
C20 C40 H40C 109.473 no . . .
H40A C40 H40B 109.473 no . . .
H40A C40 H40C 109.471 no . . .
H40B C40 H40C 109.465 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
O2 S4 N13 C7 -44.8(3) no . . . .
O2 S4 N13 C19 108.82(19) no . . . .
O2 S4 C26 C30 -125.6(3) no . . . .
O15 S4 N13 C7 85.0(3) no . . . .
O15 S4 N13 C19 -121.37(19) no . . . .
O15 S4 C26 C30 101.0(3) no . . . .
N13 S4 C26 C30 -12.3(3) no . . . .
C26 S4 N13 C7 -158.7(3) no . . . .
C26 S4 N13 C19 -5.1(3) no . . . .
C29 O9 C39 C37 -24.3(4) no . . . .
C39 O9 C29 C14 168.7(3) no . . . .
C39 O9 C29 C31 41.6(4) no . . . .
C8 O10 C21 C31 176.1(2) no . . . .
C21 O10 C8 O35 -0.8(4) no . . . .
C21 O10 C8 C16 176.9(2) no . . . .
S4 N13 C7 O6 153.0(3) no . . . .
S4 N13 C7 C5 -26.1(4) no . . . .
S4 N13 C19 C30 20.5(3) no . . . .
S4 N13 C19 C32 136.11(19) no . . . .
C7 N13 C19 C30 175.4(3) no . . . .
C7 N13 C19 C32 -69.0(4) no . . . .
C19 N13 C7 O6 0.6(5) no . . . .
C19 N13 C7 C5 -178.5(3) no . . . .
C7 C5 C16 C8 1.0(4) no . . . .
C7 C5 C16 C11 -173.5(3) no . . . .
C16 C5 C7 O6 112.7(4) no . . . .
C16 C5 C7 N13 -68.2(4) no . . . .
C7 C5 C18 C12 173.5(2) no . . . .
C18 C5 C7 O6 -61.0(4) no . . . .
C18 C5 C7 N13 118.1(3) no . . . .
C16 C5 C18 C12 -0.5(4) no . . . .
C18 C5 C16 C8 174.6(3) no . . . .
C18 C5 C16 C11 0.1(4) no . . . .
O10 C8 C16 C5 159.0(3) no . . . .
O10 C8 C16 C11 -26.5(4) no . . . .
O35 C8 C16 C5 -23.3(4) no . . . .
O35 C8 C16 C11 151.3(3) no . . . .
C16 C11 C17 Cl34 177.1(3) no . . . .
C16 C11 C17 C12 -2.4(4) no . . . .
C17 C11 C16 C5 1.4(4) no . . . .
C17 C11 C16 C8 -173.1(3) no . . . .
Cl1 C12 C17 Cl34 0.1(4) no . . . .
Cl1 C12 C17 C11 179.61(17) no . . . .
Cl1 C12 C18 C5 -178.16(17) no . . . .
C17 C12 C18 C5 -0.5(4) no . . . .
C18 C12 C17 Cl34 -177.5(2) no . . . .
C18 C12 C17 C11 2.0(4) no . . . .
C23 C14 C27 C38 0.3(6) no . . . .
C27 C14 C23 C22 -1.0(6) no . . . .
C23 C14 C29 O9 153.2(3) no . . . .
C23 C14 C29 C31 -88.5(4) no . . . .
C29 C14 C23 C22 179.2(3) no . . . .
C27 C14 C29 O9 -26.5(5) no . . . .
C27 C14 C29 C31 91.7(4) no . . . .
C29 C14 C27 C38 -180.0(3) no . . . .
N13 C19 C30 C20 98.9(3) no . . . .
N13 C19 C30 C26 -29.0(4) no . . . .
N13 C19 C30 C33 -154.8(3) no . . . .
N13 C19 C32 C36 -129.0(3) no . . . .
C30 C19 C32 C36 -11.2(3) no . . . .
C32 C19 C30 C20 -24.8(3) no . . . .
C32 C19 C30 C26 -152.7(3) no . . . .
C32 C19 C30 C33 81.4(3) no . . . .
C28 C20 C30 C19 -68.8(3) no . . . .
C28 C20 C30 C26 52.5(4) no . . . .
C28 C20 C30 C33 -176.5(3) no . . . .
C28 C20 C36 C25 174.7(3) no . . . .
C28 C20 C36 C32 62.3(4) no . . . .
C30 C20 C36 C25 54.9(3) no . . . .
C30 C20 C36 C32 -57.5(3) no . . . .
C36 C20 C30 C19 49.8(3) no . . . .
C36 C20 C30 C26 171.1(3) no . . . .
C36 C20 C30 C33 -57.9(3) no . . . .
C40 C20 C30 C19 167.4(3) no . . . .
C40 C20 C30 C26 -71.3(4) no . . . .
C40 C20 C30 C33 59.7(3) no . . . .
C40 C20 C36 C25 -62.0(4) no . . . .
C40 C20 C36 C32 -174.5(3) no . . . .
O10 C21 C31 C29 79.2(3) no . . . .
O10 C21 C31 C37 -170.0(3) no . . . .
C23 C22 C24 C38 1.1(6) no . . . .
C24 C22 C23 C14 0.4(6) no . . . .
C22 C24 C38 C27 -1.9(7) no . . . .
C33 C25 C36 C20 -33.0(3) no . . . .
C33 C25 C36 C32 74.8(3) no . . . .
C36 C25 C33 C30 -3.9(3) no . . . .
S4 C26 C30 C19 25.4(4) no . . . .
S4 C26 C30 C20 -93.9(3) no . . . .
S4 C26 C30 C33 142.7(3) no . . . .
C14 C27 C38 C24 1.2(6) no . . . .
O9 C29 C31 C21 75.0(4) no . . . .
O9 C29 C31 C37 -41.2(3) no . . . .
C14 C29 C31 C21 -46.0(4) no . . . .
C14 C29 C31 C37 -162.2(3) no . . . .
C19 C30 C33 C25 -69.4(3) no . . . .
C20 C30 C33 C25 38.9(3) no . . . .
C26 C30 C33 C25 170.7(3) no . . . .
C21 C31 C37 C39 -94.6(3) no . . . .
C29 C31 C37 C39 25.9(3) no . . . .
C19 C32 C36 C20 44.4(3) no . . . .
C19 C32 C36 C25 -63.4(3) no . . . .
C31 C37 C39 O9 -2.5(4) 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
Cl1 Cl34 3.1585(17) no . .
S4 C5 3.111(3) no . .
S4 C28 3.505(5) no . .
O2 C5 3.160(4) no . .
O2 C7 3.100(4) no . .
O2 C18 3.420(4) no . .
O2 C19 3.552(4) no . .
O6 O35 3.388(4) no . .
O6 C16 3.460(4) no . .
O6 C18 3.006(4) no . .
O6 C19 2.731(4) no . .
O6 C32 3.114(4) no . .
O9 C21 3.048(5) no . .
O9 C27 2.801(5) no . .
O10 O15 3.510(4) no . .
O10 C11 2.743(4) no . .
O10 C14 3.058(4) no . .
O10 C23 3.581(4) no . .
O10 C27 3.353(5) no . .
O10 C29 3.183(5) no . .
O15 O35 3.463(4) no . .
O15 C5 3.369(4) no . .
O15 C7 3.395(4) no . .
O15 C8 3.139(4) no . .
O15 C16 3.281(5) no . .
O15 C28 3.274(5) no . .
O15 C30 3.546(4) no . .
O35 N13 2.968(4) no . .
O35 C5 2.924(5) no . .
O35 C7 2.799(5) no . .
O35 C11 3.579(4) no . .
O35 C21 2.655(5) no . .
O35 C28 3.473(5) no . .
N13 C8 3.305(4) no . .
N13 C16 3.265(4) no . .
N13 C18 3.528(4) no . .
N13 C20 3.273(4) no . .
N13 C28 3.253(5) no . .
C5 C17 2.815(4) no . .
C7 C8 3.018(5) no . .
C7 C32 3.211(4) no . .
C11 C18 2.797(5) no . .
C12 C16 2.795(5) no . .
C14 C21 3.096(5) no . .
C14 C24 2.808(6) no . .
C19 C25 2.831(5) no . .
C19 C28 3.087(6) no . .
C21 C27 3.449(5) no . .
C21 C39 3.241(7) no . .
C22 C27 2.768(5) no . .
C23 C31 3.434(5) no . .
C23 C38 2.772(5) no . .
C25 C40 2.928(6) no . .
C26 C28 3.196(6) no . .
C26 C40 3.320(6) no . .
C27 C31 3.514(5) no . .
C28 C32 2.922(5) no . .
C32 C33 3.028(5) no . .
C33 C40 2.891(7) no . .
Cl1 O2 3.476(4) no . 2_745
Cl1 O6 3.496(3) no . 2_745
Cl1 C7 3.571(4) no . 2_745
Cl34 O10 3.359(2) no . 2_645
O2 Cl1 3.476(4) no . 2_755
O2 C22 3.452(4) no . 2_655
O2 C23 3.415(4) no . 2_655
O6 Cl1 3.496(3) no . 2_755
O6 C40 3.549(5) no . 1_545
O9 C37 3.475(5) no . 2_646
O10 Cl34 3.359(2) no . 2_655
O15 C24 3.575(5) no . 1_565
O35 C40 3.355(5) no . 1_545
C7 Cl1 3.571(4) no . 2_755
C12 C26 3.457(5) no . 1_545
C17 C24 3.588(5) no . 2_655
C18 C26 3.537(5) no . 1_545
C22 O2 3.452(4) no . 2_645
C23 O2 3.415(4) no . 2_645
C24 O15 3.575(5) no . 1_545
C24 C17 3.588(5) no . 2_645
C26 C12 3.457(5) no . 1_565
C26 C18 3.537(5) no . 1_565
C37 O9 3.475(5) no . 2_656
C40 O6 3.549(5) no . 1_565
C40 O35 3.355(5) no . 1_565
Cl1 H18 2.7974 no . .
Cl34 H11 2.8024 no . .
Cl34 H22 3.4604 no . .
Cl34 H24 3.3815 no . .
S4 H19 3.1564 no . .
S4 H28B 3.0880 no . .
S4 H28C 3.3638 no . .
O2 H18 3.4011 no . .
O2 H26A 2.6796 no . .
O2 H26B 3.2601 no . .
O6 H18 2.9004 no . .
O6 H19 2.6673 no . .
O6 H32A 3.0509 no . .
O6 H32B 3.0599 no . .
O9 H21B 2.7143 no . .
O9 H27 2.5058 no . .
O9 H31 3.1939 no . .
O9 H37A 3.0515 no . .
O9 H37B 3.0201 no . .
O10 H11 2.4289 no . .
O10 H27 3.5219 no . .
O10 H31 2.5593 no . .
O15 H26A 3.4181 no . .
O15 H26B 2.7539 no . .
O15 H28B 2.8610 no . .
O15 H28C 2.8830 no . .
O35 H21A 2.5614 no . .
O35 H21B 2.6625 no . .
O35 H28B 2.5507 no . .
O35 H32A 2.8622 no . .
N13 H26A 3.1459 no . .
N13 H26B 3.3222 no . .
N13 H28B 2.5756 no . .
N13 H28C 3.5788 no . .
N13 H32A 2.6208 no . .
N13 H32B 3.1868 no . .
C5 H11 3.2721 no . .
C7 H18 2.6088 no . .
C7 H19 2.6929 no . .
C7 H28B 3.5156 no . .
C7 H32A 3.0590 no . .
C7 H32B 3.5079 no . .
C8 H11 2.6487 no . .
C8 H21A 2.5590 no . .
C8 H21B 2.6098 no . .
C8 H28B 3.2672 no . .
C12 H11 3.2560 no . .
C14 H11 3.3629 no . .
C14 H21B 3.0671 no . .
C14 H22 3.2542 no . .
C14 H31 3.0098 no . .
C14 H38 3.2700 no . .
C16 H18 3.2717 no . .
C17 H18 3.2650 no . .
C19 H25A 3.0312 no . .
C19 H26A 2.9563 no . .
C19 H26B 3.2756 no . .
C19 H28B 2.7038 no . .
C19 H33A 3.3172 no . .
C19 H33B 2.5553 no . .
C19 H36 3.3009 no . .
C20 H19 3.2427 no . .
C20 H25A 3.2398 no . .
C20 H25B 2.8123 no . .
C20 H26A 3.4001 no . .
C20 H26B 2.6959 no . .
C20 H32A 2.7073 no . .
C20 H32B 3.2651 no . .
C20 H33A 2.7651 no . .
C20 H33B 3.2692 no . .
C21 H27 3.3242 no . .
C21 H29 3.4041 no . .
C21 H37A 2.4977 no . .
C21 H37B 3.2873 no . .
C21 H39A 3.4921 no . .
C22 H11 2.9073 no . .
C22 H38 3.2249 no . .
C23 H11 3.0895 no . .
C23 H24 3.2614 no . .
C23 H27 3.2381 no . .
C23 H29 2.5972 no . .
C23 H31 3.4343 no . .
C24 H11 3.0265 no . .
C24 H23 3.2580 no . .
C24 H27 3.2342 no . .
C25 H19 2.9279 no . .
C25 H32A 3.3777 no . .
C25 H32B 2.6888 no . .
C25 H40A 2.5879 no . .
C25 H40B 3.2731 no . .
C26 H19 2.9230 no . .
C26 H28B 3.2439 no . .
C26 H28C 3.0529 no . .
C26 H33A 2.8253 no . .
C26 H33B 2.9440 no . .
C26 H40A 3.4329 no . .
C26 H40C 3.1824 no . .
C27 H11 3.4594 no . .
C27 H21B 3.0630 no . .
C27 H23 3.2399 no . .
C27 H24 3.2422 no . .
C27 H29 3.2685 no . .
C28 H21A 3.5209 no . .
C28 H26B 3.0716 no . .
C28 H32A 2.6822 no . .
C28 H36 2.8604 no . .
C28 H40A 3.3178 no . .
C28 H40B 2.7222 no . .
C28 H40C 2.5885 no . .
C29 H21A 3.3947 no . .
C29 H21B 2.6801 no . .
C29 H23 2.6367 no . .
C29 H27 2.7159 no . .
C29 H37A 3.1710 no . .
C29 H37B 2.8206 no . .
C29 H39A 3.0757 no . .
C29 H39B 2.7679 no . .
C30 H25A 3.0471 no . .
C30 H25B 3.1000 no . .
C30 H28A 3.4185 no . .
C30 H28B 2.7231 no . .
C30 H28C 2.9277 no . .
C30 H32A 3.0223 no . .
C30 H32B 3.1721 no . .
C30 H36 3.1802 no . .
C30 H40A 2.6732 no . .
C30 H40B 3.3968 no . .
C30 H40C 2.9116 no . .
C31 H23 3.4285 no . .
C31 H27 3.5526 no . .
C31 H39A 3.0625 no . .
C31 H39B 3.0965 no . .
C32 H25A 2.6124 no . .
C32 H25B 3.3607 no . .
C32 H28A 3.2737 no . .
C32 H28B 2.5821 no . .
C32 H33B 3.3432 no . .
C33 H19 2.4399 no . .
C33 H26A 2.6541 no . .
C33 H26B 3.1115 no . .
C33 H32B 3.3969 no . .
C33 H36 3.3237 no . .
C33 H40A 2.4442 no . .
C33 H40C 3.4356 no . .
C36 H19 2.9546 no . .
C36 H28A 2.7701 no . .
C36 H28B 2.7884 no . .
C36 H28C 3.3971 no . .
C36 H33A 3.0836 no . .
C36 H33B 3.1354 no . .
C36 H40A 2.7973 no . .
C36 H40B 2.7729 no . .
C36 H40C 3.4028 no . .
C37 H21A 2.6152 no . .
C37 H21B 2.7643 no . .
C37 H29 2.6239 no . .
C38 H11 3.3114 no . .
C38 H22 3.2216 no . .
C39 H21A 3.5916 no . .
C39 H21B 3.0498 no . .
C39 H29 2.5707 no . .
C39 H31 3.2204 no . .
C40 H25B 2.8181 no . .
C40 H26B 2.9763 no . .
C40 H28A 2.7153 no . .
C40 H28B 3.3204 no . .
C40 H28C 2.5893 no . .
C40 H33A 2.7030 no . .
C40 H36 2.8658 no . .
H11 H22 3.2745 no . .
H11 H23 3.5447 no . .
H11 H24 3.4377 no . .
H19 H25A 2.8742 no . .
H19 H26A 3.0824 no . .
H19 H32A 2.8102 no . .
H19 H32B 2.2555 no . .
H19 H33A 3.3545 no . .
H19 H33B 2.1687 no . .
H21A H28A 3.4601 no . .
H21A H28B 3.0797 no . .
H21A H28C 3.4599 no . .
H21A H31 2.4677 no . .
H21A H37A 2.2654 no . .
H21A H37B 3.3339 no . .
H21B H27 2.7048 no . .
H21B H31 2.8659 no . .
H21B H37A 2.7276 no . .
H21B H39A 3.1085 no . .
H22 H23 2.3205 no . .
H22 H24 2.3286 no . .
H23 H29 2.4330 no . .
H23 H31 3.2052 no . .
H24 H38 2.2900 no . .
H25A H32A 3.5279 no . .
H25A H32B 2.4193 no . .
H25A H33A 2.7809 no . .
H25A H33B 2.2685 no . .
H25A H36 2.5999 no . .
H25A H40A 3.5425 no . .
H25B H32B 3.5305 no . .
H25B H33A 2.2689 no . .
H25B H33B 2.7472 no . .
H25B H36 2.3761 no . .
H25B H40A 2.3110 no . .
H25B H40B 2.9937 no . .
H26A H33A 2.7217 no . .
H26A H33B 2.7122 no . .
H26B H28B 3.3364 no . .
H26B H28C 2.6759 no . .
H26B H33A 3.0592 no . .
H26B H40A 3.1822 no . .
H26B H40C 2.5802 no . .
H27 H29 3.5360 no . .
H27 H38 2.3233 no . .
H28A H32A 2.9096 no . .
H28A H36 2.7020 no . .
H28A H40B 2.6044 no . .
H28A H40C 2.9126 no . .
H28B H32A 2.1428 no . .
H28B H32B 3.5179 no . .
H28B H36 3.1472 no . .
H28B H40C 3.4538 no . .
H28C H32A 3.5616 no . .
H28C H40A 3.4495 no . .
H28C H40B 2.9246 no . .
H28C H40C 2.3271 no . .
H29 H31 2.3081 no . .
H29 H37A 3.5565 no . .
H29 H37B 2.7444 no . .
H29 H39A 3.4931 no . .
H29 H39B 2.7141 no . .
H31 H37A 2.6265 no . .
H31 H37B 2.2713 no . .
H32A H36 2.4223 no . .
H32B H33B 3.5169 no . .
H32B H36 2.5397 no . .
H33A H40A 2.0215 no . .
H33A H40B 3.4701 no . .
H33A H40C 3.1360 no . .
H33B H40A 3.3820 no . .
H36 H40A 3.1582 no . .
H36 H40B 2.7047 no . .
H37A H39A 2.2099 no . .
H37A H39B 2.7026 no . .
H37B H39A 2.7259 no . .
H37B H39B 2.2104 no . .
Cl1 H18 3.4088 no . 2_745
Cl1 H19 2.8543 no . 2_745
Cl1 H23 3.3836 no . 2_645
Cl1 H26A 3.4750 no . 1_545
Cl1 H29 3.5653 no . 2_645
Cl1 H31 3.1767 no . 2_645
Cl34 H11 3.3229 no . 2_645
Cl34 H23 3.3528 no . 2_645
Cl34 H24 2.8861 no . 2_655
Cl34 H31 3.0781 no . 2_645
S4 H22 3.5320 no . 2_655
O2 H18 2.9568 no . 2_755
O2 H22 2.8553 no . 2_655
O2 H23 2.7746 no . 2_655
O6 H29 2.6634 no . 1_655
O6 H33A 2.6883 no . 1_545
O6 H40A 2.8068 no . 1_545
O6 H40C 3.4362 no . 1_545
O9 H25A 3.5011 no . 2_746
O9 H25B 3.2636 no . 1_445
O9 H33A 3.5642 no . 1_445
O9 H37A 2.7641 no . 2_646
O9 H39A 3.2135 no . 2_646
O15 H22 3.2937 no . 2_655
O15 H24 2.9685 no . 1_565
O15 H38 3.2494 no . 1_565
O35 H36 2.7643 no . 2_746
O35 H40A 3.4205 no . 1_545
O35 H40B 3.5039 no . 1_545
O35 H40C 2.6678 no . 1_545
C5 H22 3.3978 no . 2_655
C5 H26B 3.1351 no . 1_545
C5 H40C 3.4564 no . 1_545
C7 H40A 3.4754 no . 1_545
C7 H40C 3.5945 no . 1_545
C8 H40C 2.9796 no . 1_545
C11 H22 3.2712 no . 2_655
C11 H24 3.4568 no . 2_655
C11 H26B 3.1063 no . 1_545
C12 H22 3.1871 no . 2_655
C12 H24 3.5757 no . 2_655
C12 H26A 3.0869 no . 1_545
C12 H26B 2.9985 no . 1_545
C14 H33A 3.5147 no . 1_445
C14 H33B 3.3082 no . 1_445
C16 H22 3.3821 no . 2_655
C16 H26B 3.1553 no . 1_545
C16 H40C 3.1825 no . 1_545
C17 H22 3.1997 no . 2_655
C17 H24 2.9859 no . 2_655
C17 H26B 3.0094 no . 1_545
C18 H22 3.2925 no . 2_655
C18 H26A 3.0870 no . 1_545
C18 H26B 3.0580 no . 1_545
C19 H37B 3.3518 no . 1_655
C21 H25B 3.3748 no . 2_746
C21 H36 3.5274 no . 2_746
C21 H38 3.4602 no . 1_565
C23 H33B 3.3036 no . 1_445
C25 H21B 3.1577 no . 2_756
C25 H37B 3.2512 no . 1_655
C25 H39A 3.1934 no . 2_756
C27 H39A 3.0750 no . 2_646
C27 H39B 3.5961 no . 2_646
C28 H38 3.1034 no . 1_565
C28 H40B 3.3201 no . 2_746
C29 H33A 3.4399 no . 1_445
C32 H37B 3.1541 no . 1_655
C32 H39B 3.2310 no . 1_655
C32 H40B 3.1394 no . 2_746
C36 H21B 3.3451 no . 2_756
C36 H40B 3.2228 no . 2_746
C37 H19 3.5764 no . 1_455
C37 H25A 3.2107 no . 1_455
C37 H32B 3.0959 no . 1_455
C37 H39A 3.4091 no . 2_656
C38 H21A 3.5219 no . 1_545
C38 H28C 3.0064 no . 1_545
C39 H25A 3.2537 no . 2_746
C39 H27 3.0312 no . 2_656
C39 H32B 3.0381 no . 1_455
C39 H37A 3.0871 no . 2_646
C40 H28A 3.4181 no . 2_756
C40 H32A 3.4113 no . 2_756
C40 H36 3.3073 no . 2_756
H11 Cl34 3.3229 no . 2_655
H11 H24 3.5585 no . 2_655
H18 Cl1 3.4088 no . 2_755
H18 O2 2.9568 no . 2_745
H18 H26A 3.2112 no . 1_545
H18 H26A 3.3387 no . 2_745
H18 H26B 3.5712 no . 1_545
H19 Cl1 2.8543 no . 2_755
H19 C37 3.5764 no . 1_655
H19 H29 3.4979 no . 1_655
H19 H37B 2.6869 no . 1_655
H21A C38 3.5219 no . 1_565
H21A H25B 3.0125 no . 2_746
H21A H36 3.4775 no . 2_746
H21A H38 2.7127 no . 1_565
H21B C25 3.1577 no . 2_746
H21B C36 3.3451 no . 2_746
H21B H25A 2.9342 no . 2_746
H21B H25B 2.8629 no . 2_746
H21B H36 2.8010 no . 2_746
H22 S4 3.5320 no . 2_645
H22 O2 2.8553 no . 2_645
H22 O15 3.2937 no . 2_645
H22 C5 3.3978 no . 2_645
H22 C11 3.2712 no . 2_645
H22 C12 3.1871 no . 2_645
H22 C16 3.3821 no . 2_645
H22 C17 3.1997 no . 2_645
H22 C18 3.2925 no . 2_645
H23 Cl1 3.3836 no . 2_655
H23 Cl34 3.3528 no . 2_655
H23 O2 2.7746 no . 2_645
H23 H33B 3.5758 no . 1_445
H24 Cl34 2.8861 no . 2_645
H24 O15 2.9685 no . 1_545
H24 C11 3.4568 no . 2_645
H24 C12 3.5757 no . 2_645
H24 C17 2.9859 no . 2_645
H24 H11 3.5585 no . 2_645
H24 H31 3.3874 no . 1_545
H25A O9 3.5011 no . 2_756
H25A C37 3.2107 no . 1_655
H25A C39 3.2537 no . 2_756
H25A H21B 2.9342 no . 2_756
H25A H37A 3.2367 no . 1_655
H25A H37A 3.4735 no . 2_756
H25A H37B 2.4188 no . 1_655
H25A H39A 2.4629 no . 2_756
H25B O9 3.2636 no . 1_665
H25B C21 3.3748 no . 2_756
H25B H21A 3.0125 no . 2_756
H25B H21B 2.8629 no . 2_756
H25B H37A 3.0136 no . 2_756
H25B H39A 3.0929 no . 2_756
H26A Cl1 3.4750 no . 1_565
H26A C12 3.0869 no . 1_565
H26A C18 3.0870 no . 1_565
H26A H18 3.2112 no . 1_565
H26A H18 3.3387 no . 2_755
H26B C5 3.1351 no . 1_565
H26B C11 3.1063 no . 1_565
H26B C12 2.9985 no . 1_565
H26B C16 3.1553 no . 1_565
H26B C17 3.0094 no . 1_565
H26B C18 3.0580 no . 1_565
H26B H18 3.5712 no . 1_565
H27 C39 3.0312 no . 2_646
H27 H28C 3.5324 no . 1_545
H27 H39A 2.4820 no . 2_646
H27 H39B 2.7779 no . 2_646
H28A C40 3.4181 no . 2_746
H28A H32A 3.3012 no . 2_756
H28A H38 3.2715 no . 1_565
H28A H40A 3.2290 no . 2_746
H28A H40B 2.7568 no . 2_746
H28B H38 3.2867 no . 1_565
H28B H40B 3.1573 no . 2_746
H28C C38 3.0064 no . 1_565
H28C H27 3.5324 no . 1_565
H28C H38 2.3444 no . 1_565
H29 Cl1 3.5653 no . 2_655
H29 O6 2.6634 no . 1_455
H29 H19 3.4979 no . 1_455
H29 H32B 3.5875 no . 1_455
H29 H33A 2.8709 no . 1_445
H31 Cl1 3.1767 no . 2_655
H31 Cl34 3.0781 no . 2_655
H31 H24 3.3874 no . 1_565
H31 H38 3.3464 no . 1_565
H32A C40 3.4113 no . 2_746
H32A H28A 3.3012 no . 2_746
H32A H39B 3.5368 no . 1_655
H32A H40B 2.4742 no . 2_746
H32B C37 3.0959 no . 1_655
H32B C39 3.0381 no . 1_655
H32B H29 3.5875 no . 1_655
H32B H37B 2.4007 no . 1_655
H32B H39B 2.2803 no . 1_655
H32B H40B 3.4800 no . 2_746
H33A O6 2.6883 no . 1_565
H33A O9 3.5642 no . 1_665
H33A C14 3.5147 no . 1_665
H33A C29 3.4399 no . 1_665
H33A H29 2.8709 no . 1_665
H33B C14 3.3082 no . 1_665
H33B C23 3.3036 no . 1_665
H33B H23 3.5758 no . 1_665
H33B H37B 3.2417 no . 1_655
H36 O35 2.7643 no . 2_756
H36 C21 3.5274 no . 2_756
H36 C40 3.3073 no . 2_746
H36 H21A 3.4775 no . 2_756
H36 H21B 2.8010 no . 2_756
H36 H40B 2.6735 no . 2_746
H36 H40C 3.1489 no . 2_746
H37A O9 2.7641 no . 2_656
H37A C39 3.0871 no . 2_656
H37A H25A 3.2367 no . 1_455
H37A H25A 3.4735 no . 2_746
H37A H25B 3.0136 no . 2_746
H37A H38 3.3301 no . 1_565
H37A H39A 2.7290 no . 2_656
H37A H39B 3.2589 no . 2_656
H37B C19 3.3518 no . 1_455
H37B C25 3.2512 no . 1_455
H37B C32 3.1541 no . 1_455
H37B H19 2.6869 no . 1_455
H37B H25A 2.4188 no . 1_455
H37B H32B 2.4007 no . 1_455
H37B H33B 3.2417 no . 1_455
H37B H39A 3.2186 no . 2_656
H38 O15 3.2494 no . 1_545
H38 C21 3.4602 no . 1_545
H38 C28 3.1034 no . 1_545
H38 H21A 2.7127 no . 1_545
H38 H28A 3.2715 no . 1_545
H38 H28B 3.2867 no . 1_545
H38 H28C 2.3444 no . 1_545
H38 H31 3.3464 no . 1_545
H38 H37A 3.3301 no . 1_545
H39A O9 3.2135 no . 2_656
H39A C25 3.1934 no . 2_746
H39A C27 3.0750 no . 2_656
H39A C37 3.4091 no . 2_646
H39A H25A 2.4629 no . 2_746
H39A H25B 3.0929 no . 2_746
H39A H27 2.4820 no . 2_656
H39A H37A 2.7290 no . 2_646
H39A H37B 3.2186 no . 2_646
H39B C27 3.5961 no . 2_656
H39B C32 3.2310 no . 1_455
H39B H27 2.7779 no . 2_656
H39B H32A 3.5368 no . 1_455
H39B H32B 2.2803 no . 1_455
H39B H37A 3.2589 no . 2_646
H40A O6 2.8068 no . 1_565
H40A O35 3.4205 no . 1_565
H40A C7 3.4754 no . 1_565
H40A H28A 3.2290 no . 2_756
H40B O35 3.5039 no . 1_565
H40B C28 3.3201 no . 2_756
H40B C32 3.1394 no . 2_756
H40B C36 3.2228 no . 2_756
H40B H28A 2.7568 no . 2_756
H40B H28B 3.1573 no . 2_756
H40B H32A 2.4742 no . 2_756
H40B H32B 3.4800 no . 2_756
H40B H36 2.6735 no . 2_756
H40C O6 3.4362 no . 1_565
H40C O35 2.6678 no . 1_565
H40C C5 3.4564 no . 1_565
H40C C7 3.5945 no . 1_565
H40C C8 2.9796 no . 1_565
H40C C16 3.1825 no . 1_565
H40C H36 3.1489 no . 2_756

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

#==============================================================================
# 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 985710'
