# Electronic Supplementary Material (ESI) for ChemComm.
# 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_gr0726

_chemical_formula_sum            'C48 H46 N6 O10'
_chemical_formula_moiety         ?
_chemical_formula_weight         867
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21_1
_symmetry_space_group_name_Hall  p_2y1

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,-z

_cell_length_a                   8.5311(3)
_cell_length_b                   19.2561(8)
_cell_length_c                   13.4110(5)
_cell_angle_alpha                90.00000
_cell_angle_beta                 93.333(2)
_cell_angle_gamma                90.00000
_cell_volume                     2199.38(15)
_cell_formula_units_Z            2

_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178

_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      5.66
_cell_measurement_theta_max      66.89
_cell_measurement_temperature    120

_exptl_absorpt_coefficient_mu    .766
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.916
_exptl_crystal_size_mid          0.436
_exptl_crystal_size_min          0.190
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.6565
_exptl_absorpt_correction_T_max  0.7530

_diffrn_reflns_number            52910
_reflns_number_total             7599
_reflns_Friedel_coverage         .938
_reflns_number_gt                7584
_reflns_threshold_expression     'I>  2.00 sig(I)'

_diffrn_reflns_theta_max         67.35
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_av_R_equivalents  .013
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ? #<< do not append units
_diffrn_standards_decay_%        ? #<< do not append %


_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .027
_refine_ls_wR_factor_ref         .029
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_number_reflns         7584
_refine_ls_number_parameters     760
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;w=1/(8.0σ²(F))
;
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_max          .
_refine_diff_density_min         -.232
_refine_diff_density_max         .197

_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       .00000
_refine_ls_abs_structure_details 'Flack parameter'
_refine_ls_abs_structure_Flack   0.025(115)


# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'


# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 96 .017 .009 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
H ? 0 92 0 0 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
N ? 0 12 .029 .018 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
O ? 0 20 .047 .032 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3b .57040(11) .48045(7) .30457(6) .0204(4) Uani ? ? 1.00000 ? ?
C7b .72256(14) .46534(9) .00452(9) .0168(6) Uani ? ? 1.00000 ? ?
C10b .72575(16) .40642(10) -.18489(10) .0257(7) Uani ? ? 1.00000 ? ?
C2b .70895(15) .49471(9) .10922(9) .0164(6) Uani ? ? 1.00000 ? ?
C18b 1.00642(16) .61688(9) .37971(9) .0226(7) Uani ? ? 1.00000 ? ?
C19b .43551(15) .45205(9) .10107(8) .0177(6) Uani ? ? 1.00000 ? ?
C6b .81155(14) .57442(8) .24702(8) .0160(6) Uani ? ? 1.00000 ? ?
C11b .72633(17) .36405(9) -.10127(10) .0264(7) Uani ? ? 1.00000 ? ?
C1b .81550(14) .55707(8) .13489(8) .0148(6) Uani ? ? 1.00000 ? ?
C20b .26113(17) .39839(9) -.01924(10) .0250(7) Uani ? ? 1.00000 ? ?
C13b .93085(14) .62776(9) .28596(9) .0169(6) Uani ? ? 1.00000 ? ?
C22b .63026(15) .60967(9) .37647(9) .0218(7) Uani ? ? 1.00000 ? ?
C23b .59069(15) .65899(9) .21136(9) .0211(6) Uani ? ? 1.00000 ? ?
C8b .71991(16) .50744(9) -.07977(9) .0209(7) Uani ? ? 1.00000 ? ?
C15b 1.07303(18) .73522(9) .27312(10) .0278(7) Uani ? ? 1.00000 ? ?
C14b .96433(16) .68755(9) .23270(9) .0216(6) Uani ? ? 1.00000 ? ?
C3b .53787(15) .51489(8) .12787(9) .0165(6) Uani ? ? 1.00000 ? ?
C4b .51931(15) .53474(9) .23917(9) .0180(6) Uani ? ? 1.00000 ? ?
C17b 1.11457(18) .66477(10) .41952(10) .0281(7) Uani ? ? 1.00000 ? ?
C5b .63794(15) .59536(9) .26778(9) .0179(6) Uani ? ? 1.00000 ? ?
C9b .72325(17) .47779(9) -.17421(10) .0247(7) Uani ? ? 1.00000 ? ?
C12b .72693(16) .39377(9) -.00685(10) .0225(6) Uani ? ? 1.00000 ? ?
C16b 1.14778(17) .72389(10) .36617(10) .0289(7) Uani ? ? 1.00000 ? ?
C21b .14030(17) .42264(10) -.09716(11) .0299(7) Uani ? ? 1.00000 ? ?
N1b .98193(12) .53854(8) .11238(7) .0166(5) Uani ? ? 1.00000 ? ?
N3b .55270(15) .70624(9) .16466(9) .0302(6) Uani ? ? 1.00000 ? ?
N2b .62508(15) .61993(9) .46003(9) .0326(7) Uani ? ? 1.00000 ? ?
O4b .43967(11) .39987(8) .15185(7) .0265(5) Uani ? ? 1.00000 ? ?
O2b 1.03575(11) .48431(8) .14716(7) .0234(5) Uani ? ? 1.00000 ? ?
O5b .35086(10) .45964(7) .01627(6) .0194(4) Uani ? ? 1.00000 ? ?
O1b 1.05377(12) .57818(8) .06090(7) .0285(5) Uani ? ? 1.00000 ? ?
C5a .16545(14) .22698(9) .21939(9) .0172(6) Uani ? ? 1.00000 ? ?
C7a .29554(14) .35008(9) .48972(9) .0185(6) Uani ? ? 1.00000 ? ?
C23a .12760(16) .16139(9) .27012(10) .0222(7) Uani ? ? 1.00000 ? ?
C13a .45810(15) .19645(9) .20376(9) .0184(6) Uani ? ? 1.00000 ? ?
C3a .08476(15) .30348(9) .36265(9) .0165(6) Uani ? ? 1.00000 ? ?
C6a .34124(15) .24809(8) .24311(8) .0155(6) Uani ? ? 1.00000 ? ?
C11a .30086(18) .33485(10) .66867(10) .0303(7) Uani ? ? 1.00000 ? ?
C2a .25840(15) .32493(8) .38356(8) .0163(6) Uani ? ? 1.00000 ? ?
C19a -.01770(14) .36396(9) .39135(8) .0172(6) Uani ? ? 1.00000 ? ?
C22a .14263(15) .21681(9) .10950(9) .0213(6) Uani ? ? 1.00000 ? ?
C12a .26213(17) .31002(9) .57281(9) .0243(7) Uani ? ? 1.00000 ? ?
C16a .67782(16) .10649(9) .12547(10) .0267(7) Uani ? ? 1.00000 ? ?
C8a .36715(16) .41432(9) .50423(10) .0253(7) Uani ? ? 1.00000 ? ?
C24a -.12106(16) .26354(9) .23075(11) .0239(7) Uani ? ? 1.00000 ? ?
C15a .62046(17) .16281(9) .06997(10) .0248(7) Uani ? ? 1.00000 ? ?
C9a .40699(18) .43834(10) .60025(11) .0331(8) Uani ? ? 1.00000 ? ?
C17a .62401(17) .09513(9) .22017(11) .0276(7) Uani ? ? 1.00000 ? ?
C14a .51263(16) .20763(9) .10904(9) .0211(6) Uani ? ? 1.00000 ? ?
C18a .51384(16) .13932(9) .25912(10) .0225(7) Uani ? ? 1.00000 ? ?
C20a -.18406(18) .40810(9) .51169(10) .0262(7) Uani ? ? 1.00000 ? ?
N1a .53100(12) .28243(8) .38043(7) .0178(5) Uani ? ? 1.00000 ? ?
N3a .09823(16) .11256(9) .31281(10) .0376(7) Uani ? ? 1.00000 ? ?
N2a .13026(15) .21022(9) .02494(9) .0328(7) Uani ? ? 1.00000 ? ?
O1a .58251(10) .33388(7) .34001(6) .0222(4) Uani ? ? 1.00000 ? ?
O5a -.09266(10) .35084(7) .47245(6) .0195(4) Uani ? ? 1.00000 ? ?
O4a -.02484(12) .41807(7) .34491(7) .0273(5) Uani ? ? 1.00000 ? ?
O2a .60735(12) .24597(8) .43931(8) .0333(5) Uani ? ? 1.00000 ? ?
C10a .37371(17) .39873(10) .68194(10) .0323(8) Uani ? ? 1.00000 ? ?
C4a .04879(14) .28563(9) .25082(8) .0166(6) Uani ? ? 1.00000 ? ?
O3a .08596(11) .34188(7) .18793(6) .0196(4) Uani ? ? 1.00000 ? ?
C24b .35204(17) .55579(9) .25767(11) .0259(7) Uani ? ? 1.00000 ? ?
C21a -.0793(2) .45265(11) .57851(12) .0380(9) Uani ? ? 1.00000 ? ?
C1a .36198(14) .26322(8) .35572(8) .0155(6) Uani ? ? 1.00000 ? ?
H6b .8311(16) .5297(7) .2818(9) .007(3) Uiso ? ? 1.00000 ? ?
H2a .2823(17) .3645(7) .3389(10) .011(3) Uiso ? ? 1.00000 ? ?
H21bb .335(2) .3669(8) -.0455(11) .019(3) Uiso ? ? 1.00000 ? ?
H14b .916(2) .6961(8) .1676(13) .027(4) Uiso ? ? 1.00000 ? ?
H2b .7426(16) .4580(7) .1543(10) .009(3) Uiso ? ? 1.00000 ? ?
H3a .0600(17) .2632(7) .4028(10) .014(3) Uiso ? ? 1.00000 ? ?
H10a .407(2) .4141(9) .7505(13) .032(4) Uiso ? ? 1.00000 ? ?
H11b .722(2) .3130(10) -.1087(13) .039(5) Uiso ? ? 1.00000 ? ?
H21bc .214(2) .3771(8) .0375(12) .026(4) Uiso ? ? 1.00000 ? ?
H20aa -.233(2) .4320(9) .4566(13) .034(4) Uiso ? ? 1.00000 ? ?
H3b .5029(16) .5532(7) .0847(10) .010(3) Uiso ? ? 1.00000 ? ?
H18a .4777(18) .1311(8) .3253(11) .019(3) Uiso ? ? 1.00000 ? ?
H8b .715(2) .5570(9) -.0706(11) .026(4) Uiso ? ? 1.00000 ? ?
H15a .656(2) .1706(9) .0050(14) .033(4) Uiso ? ? 1.00000 ? ?
H12a .212(2) .2643(9) .5654(11) .023(4) Uiso ? ? 1.00000 ? ?
H21ba .065(3) .4539(10) -.0677(14) .041(5) Uiso ? ? 1.00000 ? ?
H18b .983(2) .5755(9) .4174(12) .029(4) Uiso ? ? 1.00000 ? ?
H8a .395(2) .4413(9) .4467(12) .026(4) Uiso ? ? 1.00000 ? ?
H20ab -.265(2) .3849(9) .5485(12) .029(4) Uiso ? ? 1.00000 ? ?
H_b .536(2) .4440(10) .2800(12) .023(4) Uiso ? ? 1.00000 ? ?
H24aa -.191(2) .3031(8) .2467(11) .025(4) Uiso ? ? 1.00000 ? ?
H24ba .346(2) .5721(9) .3268(14) .033(4) Uiso ? ? 1.00000 ? ?
H24bc .287(2) .5152(10) .2441(14) .042(5) Uiso ? ? 1.00000 ? ?
H24bb .315(2) .5928(10) .2144(14) .042(5) Uiso ? ? 1.00000 ? ?
H17a .668(2) .0571(9) .2590(12) .026(4) Uiso ? ? 1.00000 ? ?
H21ab -.140(2) .4935(11) .6050(14) .044(5) Uiso ? ? 1.00000 ? ?
H12b .729(2) .3653(9) .0535(13) .033(4) Uiso ? ? 1.00000 ? ?
H16b 1.229(2) .7560(8) .3953(11) .026(4) Uiso ? ? 1.00000 ? ?
H17b 1.171(2) .6553(10) .4851(14) .043(5) Uiso ? ? 1.00000 ? ?
H21ac .008(2) .4713(10) .5412(14) .040(5) Uiso ? ? 1.00000 ? ?
H21aa -.038(2) .4263(9) .6338(13) .030(4) Uiso ? ? 1.00000 ? ?
H1a .3442(17) .2245(8) .3934(10) .012(3) Uiso ? ? 1.00000 ? ?
H9b .7233(19) .5084(8) -.2288(12) .022(4) Uiso ? ? 1.00000 ? ?
H24ab -.139(2) .2272(9) .2755(12) .025(4) Uiso ? ? 1.00000 ? ?
H10b .728(2) .3851(9) -.2494(13) .033(4) Uiso ? ? 1.00000 ? ?
H1b .7928(18) .5969(8) .0935(11) .018(3) Uiso ? ? 1.00000 ? ?
H_a .057(2) .3781(10) .2127(14) .037(5) Uiso ? ? 1.00000 ? ?
H16a .755(2) .0773(9) .0969(12) .027(4) Uiso ? ? 1.00000 ? ?
H14a .477(2) .2493(8) .0706(11) .024(4) Uiso ? ? 1.00000 ? ?
H11a .273(2) .3074(9) .7253(14) .036(4) Uiso ? ? 1.00000 ? ?
H6a .3576(15) .2923(7) .2067(9) .009(3) Uiso ? ? 1.00000 ? ?
H15b 1.090(2) .7760(9) .2349(12) .025(4) Uiso ? ? 1.00000 ? ?
H9a .456(2) .4836(11) .6050(13) .043(5) Uiso ? ? 1.00000 ? ?
H24ac -.139(2) .2533(8) .1613(13) .026(4) Uiso ? ? 1.00000 ? ?
H20b .191(2) .4488(10) -.1536(13) .039(4) Uiso ? ? 1.00000 ? ?
H21b .083(3) .382(6) -.1224(14) .044(5) Uiso ? ? 1.00000 ? ?



# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter y(es) for value to be published
C5a C23a . . 1.479(2) ?
C5a C22a . . 1.4883(17) ?
C5a C6a . . 1.5684(18) ?
C5a C4a . . 1.579(2) ?
C7a C8a . . 1.388(2) ?
C7a C12a . . 1.398(2) ?
C7a C2a . . 1.5197(17) ?
C23a N3a . . 1.137(2) ?
C13a C14a . . 1.3946(18) ?
C13a C18a . . 1.395(2) ?
C13a C6a . . 1.524(2) ?
C3a H3a . . .974(14) ?
C3a C19a . . 1.519(2) ?
C3a C2a . . 1.5476(18) ?
C3a C4a . . 1.5518(17) ?
C6a H6a . . .996(14) ?
C6a C1a . . 1.5381(15) ?
C11a H11a . . .966(19) ?
C11a C10a . . 1.385(3) ?
C11a C12a . . 1.393(2) ?
C2a H2a . . .998(14) ?
C2a C1a . . 1.540(2) ?
C19a O4a . . 1.214(2) ?
C19a O5a . . 1.3178(14) ?
C22a N2a . . 1.1399(17) ?
C12a H12a . . .983(16) ?
C16a H16a . . .963(17) ?
C16a C15a . . 1.388(2) ?
C16a C17a . . 1.393(2) ?
C8a H8a . . .970(17) ?
C8a C9a . . 1.392(2) ?
C24a H24ab . . .941(17) ?
C24a H24ac . . .956(17) ?
C24a H24aa . . .998(16) ?
C24a C4a . . 1.5191(19) ?
C15a H15a . . .952(19) ?
C15a C14a . . 1.386(2) ?
C9a H9a . . .97(2) ?
C9a C10a . . 1.378(2) ?
C17a H17a . . .962(16) ?
C17a C18a . . 1.392(2) ?
C14a H14a . . .991(16) ?
C18a H18a . . .969(16) ?
C20a H20aa . . .947(17) ?
C20a H20ab . . .979(18) ?
C20a O5a . . 1.466(2) ?
C20a C21a . . 1.498(2) ?
N1a O2a . . 1.2169(17) ?
N1a O1a . . 1.2231(18) ?
N1a C1a . . 1.5068(16) ?
C10a H10a . . .992(17) ?
C4a O3a . . 1.420(2) ?
O3a H_a . . .82(2) ?
C21a H21aa . . .949(17) ?
C21a H21ac . . .99(2) ?
C21a H21ab . . 1.02(2) ?
C1a H1a . . .918(14) ?
O3b H_b . . .821(18) ?
O3b C4b . . 1.4169(19) ?
C7b C12b . . 1.387(2) ?
C7b C8b . . 1.390(2) ?
C7b C2b . . 1.5245(18) ?
C10b H10b . . .959(17) ?
C10b C9b . . 1.382(3) ?
C10b C11b . . 1.387(2) ?
C2b H2b . . .963(13) ?
C2b C1b . . 1.533(2) ?
C2b C3b . . 1.5447(19) ?
C18b H18b . . .970(18) ?
C18b C17b . . 1.389(2) ?
C18b C13b . . 1.3950(17) ?
C19b O4b . . 1.213(2) ?
C19b O5b . . 1.3193(14) ?
C19b C3b . . 1.523(2) ?
C6b H6b . . .989(13) ?
C6b C13b . . 1.517(2) ?
C6b C1b . . 1.5427(16) ?
C6b C5b . . 1.5753(18) ?
C11b H11b . . .99(2) ?
C11b C12b . . 1.389(2) ?
C1b H1b . . .959(15) ?
C1b N1b . . 1.5114(16) ?
C20b H21bb . . .955(16) ?
C20b H21bc . . .974(17) ?
C20b O5b . . 1.470(2) ?
C20b C21b . . 1.499(2) ?
C13b C14b . . 1.393(2) ?
C22b N2b . . 1.1412(17) ?
C22b C5b . . 1.4887(17) ?
C23b N3b . . 1.141(2) ?
C23b C5b . . 1.483(2) ?
C8b H8b . . .963(18) ?
C8b C9b . . 1.391(2) ?
C15b H15b . . .954(17) ?
C15b C16b . . 1.385(2) ?
C15b C14b . . 1.392(2) ?
C14b H14b . . .959(17) ?
C3b H3b . . .974(13) ?
C3b C4b . . 1.5577(18) ?
C4b C24b . . 1.518(2) ?
C4b C5b . . 1.578(2) ?
C17b H17b . . .99(2) ?
C17b C16b . . 1.383(3) ?
C9b H9b . . .940(16) ?
C12b H12b . . .977(17) ?
C16b H16b . . .992(16) ?
C21b H21b . . .97(9) ?
C21b H21ba . . .98(2) ?
C21b H20b . . 1.027(19) ?
N1b O1b . . 1.2182(18) ?
N1b O2b . . 1.222(2) ?
C24b H24bb . . .96(2) ?
C24b H24bc . . .97(2) ?
C24b H24ba . . .983(18) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter yes for value to be published
C23a C5a C22a . . . 108.88(13) ?
C23a C5a C6a . . . 111.08(11) ?
C23a C5a C4a . . . 109.28(11) ?
C22a C5a C6a . . . 107.66(10) ?
C22a C5a C4a . . . 108.08(11) ?
C6a C5a C4a . . . 111.76(12) ?
C8a C7a C12a . . . 119.24(12) ?
C8a C7a C2a . . . 118.77(12) ?
C12a C7a C2a . . . 121.98(14) ?
N3a C23a C5a . . . 177.06(16) ?
C14a C13a C18a . . . 119.01(14) ?
C14a C13a C6a . . . 118.31(13) ?
C18a C13a C6a . . . 122.67(11) ?
H3a C3a C19a . . . 108.9(9) ?
H3a C3a C2a . . . 110.4(8) ?
H3a C3a C4a . . . 108.7(8) ?
C19a C3a C2a . . . 107.96(12) ?
C19a C3a C4a . . . 109.29(11) ?
C2a C3a C4a . . . 111.57(10) ?
H6a C6a C13a . . . 106.0(8) ?
H6a C6a C1a . . . 108.0(7) ?
H6a C6a C5a . . . 106.4(7) ?
C13a C6a C1a . . . 115.05(10) ?
C13a C6a C5a . . . 113.43(12) ?
C1a C6a C5a . . . 107.59(10) ?
H11a C11a C10a . . . 120.9(11) ?
H11a C11a C12a . . . 118.8(11) ?
C10a C11a C12a . . . 120.26(14) ?
H2a C2a C7a . . . 106.3(8) ?
H2a C2a C1a . . . 107.7(8) ?
H2a C2a C3a . . . 108.8(8) ?
C7a C2a C1a . . . 112.45(10) ?
C7a C2a C3a . . . 113.58(10) ?
C1a C2a C3a . . . 107.87(12) ?
O4a C19a O5a . . . 125.16(14) ?
O4a C19a C3a . . . 122.72(11) ?
O5a C19a C3a . . . 112.09(13) ?
N2a C22a C5a . . . 177.50(15) ?
H12a C12a C11a . . . 118.7(9) ?
H12a C12a C7a . . . 121.5(8) ?
C11a C12a C7a . . . 119.85(15) ?
H16a C16a C15a . . . 118.1(10) ?
H16a C16a C17a . . . 122.8(10) ?
C15a C16a C17a . . . 119.15(14) ?
H8a C8a C7a . . . 119.3(10) ?
H8a C8a C9a . . . 120.1(10) ?
C7a C8a C9a . . . 120.50(14) ?
H24ab C24a H24ac . . . 116.4(14) ?
H24ab C24a H24aa . . . 108.0(14) ?
H24ab C24a C4a . . . 106.7(10) ?
H24ac C24a H24aa . . . 107.5(13) ?
H24ac C24a C4a . . . 109.3(10) ?
H24aa C24a C4a . . . 108.8(9) ?
H15a C15a C14a . . . 120.2(11) ?
H15a C15a C16a . . . 119.5(11) ?
C14a C15a C16a . . . 120.31(13) ?
H9a C9a C10a . . . 123.7(11) ?
H9a C9a C8a . . . 116.2(11) ?
C10a C9a C8a . . . 120.08(17) ?
H17a C17a C18a . . . 120.9(10) ?
H17a C17a C16a . . . 118.3(10) ?
C18a C17a C16a . . . 120.78(15) ?
H14a C14a C15a . . . 119.7(9) ?
H14a C14a C13a . . . 119.4(9) ?
C15a C14a C13a . . . 120.80(14) ?
H18a C18a C17a . . . 120.1(9) ?
H18a C18a C13a . . . 119.9(9) ?
C17a C18a C13a . . . 119.94(13) ?
H20aa C20a H20ab . . . 109.0(15) ?
H20aa C20a O5a . . . 107.8(11) ?
H20aa C20a C21a . . . 114.1(11) ?
H20ab C20a O5a . . . 104.0(10) ?
H20ab C20a C21a . . . 111.9(10) ?
O5a C20a C21a . . . 109.53(13) ?
O2a N1a O1a . . . 124.21(11) ?
O2a N1a C1a . . . 118.06(13) ?
O1a N1a C1a . . . 117.73(11) ?
C19a O5a C20a . . . 116.48(13) ?
H10a C10a C9a . . . 120.6(10) ?
H10a C10a C11a . . . 119.2(10) ?
C9a C10a C11a . . . 120.08(14) ?
O3a C4a C24a . . . 110.61(11) ?
O3a C4a C3a . . . 111.51(12) ?
O3a C4a C5a . . . 102.77(10) ?
C24a C4a C3a . . . 111.48(10) ?
C24a C4a C5a . . . 111.23(13) ?
C3a C4a C5a . . . 108.91(10) ?
H_a O3a C4a . . . 109.0(13) ?
H21aa C21a H21ac . . . 109.5(16) ?
H21aa C21a H21ab . . . 108.3(15) ?
H21aa C21a C20a . . . 110.1(10) ?
H21ac C21a H21ab . . . 108.2(16) ?
H21ac C21a C20a . . . 110.2(11) ?
H21ab C21a C20a . . . 110.6(11) ?
H1a C1a N1a . . . 105.4(9) ?
H1a C1a C6a . . . 111.9(9) ?
H1a C1a C2a . . . 112.2(9) ?
N1a C1a C6a . . . 108.45(9) ?
N1a C1a C2a . . . 108.21(12) ?
C6a C1a C2a . . . 110.45(10) ?
H_b O3b C4b . . . 107.1(11) ?
C12b C7b C8b . . . 119.29(13) ?
C12b C7b C2b . . . 118.28(13) ?
C8b C7b C2b . . . 122.28(15) ?
H10b C10b C9b . . . 121.4(10) ?
H10b C10b C11b . . . 118.6(10) ?
C9b C10b C11b . . . 120.04(14) ?
H2b C2b C7b . . . 105.7(8) ?
H2b C2b C1b . . . 106.4(8) ?
H2b C2b C3b . . . 109.5(8) ?
C7b C2b C1b . . . 114.93(11) ?
C7b C2b C3b . . . 111.45(10) ?
C1b C2b C3b . . . 108.67(12) ?
H18b C18b C17b . . . 119.8(10) ?
H18b C18b C13b . . . 119.7(10) ?
C17b C18b C13b . . . 120.57(15) ?
O4b C19b O5b . . . 124.91(14) ?
O4b C19b C3b . . . 121.86(11) ?
O5b C19b C3b . . . 113.14(13) ?
H6b C6b C13b . . . 109.6(7) ?
H6b C6b C1b . . . 104.9(7) ?
H6b C6b C5b . . . 105.9(8) ?
C13b C6b C1b . . . 115.46(10) ?
C13b C6b C5b . . . 112.62(12) ?
C1b C6b C5b . . . 107.56(9) ?
H11b C11b C10b . . . 120.4(10) ?
H11b C11b C12b . . . 119.9(10) ?
C10b C11b C12b . . . 119.64(16) ?
H1b C1b N1b . . . 103.5(9) ?
H1b C1b C2b . . . 113.5(9) ?
H1b C1b C6b . . . 112.1(9) ?
N1b C1b C2b . . . 108.78(11) ?
N1b C1b C6b . . . 108.65(9) ?
C2b C1b C6b . . . 110.01(10) ?
H21bb C20b H21bc . . . 109.5(13) ?
H21bb C20b O5b . . . 106.7(10) ?
H21bb C20b C21b . . . 112.4(9) ?
H21bc C20b O5b . . . 108.5(9) ?
H21bc C20b C21b . . . 112.1(10) ?
O5b C20b C21b . . . 107.46(13) ?
C14b C13b C18b . . . 119.23(13) ?
C14b C13b C6b . . . 122.44(11) ?
C18b C13b C6b . . . 118.30(13) ?
N2b C22b C5b . . . 179.23(19) ?
N3b C23b C5b . . . 177.18(15) ?
H8b C8b C7b . . . 118.2(9) ?
H8b C8b C9b . . . 121.7(9) ?
C7b C8b C9b . . . 120.05(15) ?
H15b C15b C16b . . . 122.4(9) ?
H15b C15b C14b . . . 117.0(9) ?
C16b C15b C14b . . . 120.55(15) ?
H14b C14b C15b . . . 119.0(10) ?
H14b C14b C13b . . . 121.2(10) ?
C15b C14b C13b . . . 119.81(12) ?
H3b C3b C19b . . . 108.0(8) ?
H3b C3b C2b . . . 110.7(8) ?
H3b C3b C4b . . . 109.9(8) ?
C19b C3b C2b . . . 107.22(12) ?
C19b C3b C4b . . . 109.40(11) ?
C2b C3b C4b . . . 111.50(10) ?
O3b C4b C24b . . . 110.74(11) ?
O3b C4b C3b . . . 111.56(12) ?
O3b C4b C5b . . . 103.03(10) ?
C24b C4b C3b . . . 111.78(10) ?
C24b C4b C5b . . . 111.01(13) ?
C3b C4b C5b . . . 108.36(11) ?
H17b C17b C16b . . . 120.4(11) ?
H17b C17b C18b . . . 119.6(11) ?
C16b C17b C18b . . . 119.95(13) ?
C23b C5b C22b . . . 108.69(13) ?
C23b C5b C6b . . . 110.59(11) ?
C23b C5b C4b . . . 109.61(10) ?
C22b C5b C6b . . . 108.41(10) ?
C22b C5b C4b . . . 108.12(11) ?
C6b C5b C4b . . . 111.35(12) ?
H9b C9b C10b . . . 122.9(10) ?
H9b C9b C8b . . . 116.9(10) ?
C10b C9b C8b . . . 120.25(14) ?
H12b C12b C7b . . . 117.8(10) ?
H12b C12b C11b . . . 121.5(10) ?
C7b C12b C11b . . . 120.71(14) ?
H16b C16b C17b . . . 118.0(9) ?
H16b C16b C15b . . . 122.1(9) ?
C17b C16b C15b . . . 119.89(15) ?
H21b C21b H21ba . . . 108(3) ?
H21b C21b H20b . . . 111(2) ?
H21b C21b C20b . . . 108(4) ?
H21ba C21b H20b . . . 108.2(16) ?
H21ba C21b C20b . . . 110.5(11) ?
H20b C21b C20b . . . 111.3(11) ?
O1b N1b O2b . . . 124.15(11) ?
O1b N1b C1b . . . 118.34(13) ?
O2b N1b C1b . . . 117.50(11) ?
C19b O5b C20b . . . 116.04(13) ?
H24bb C24b H24bc . . . 108.8(16) ?
H24bb C24b H24ba . . . 107.5(15) ?
H24bb C24b C4b . . . 112.2(12) ?
H24bc C24b H24ba . . . 112.0(15) ?
H24bc C24b C4b . . . 106.6(12) ?
H24ba C24b C4b . . . 109.8(10) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag #<< enter yes for value to be published
C6a C5a C23a N3a . . . . 77(3) ?
C22a C5a C23a N3a . . . . -165(3) ?
C4a C5a C23a N3a . . . . -47(3) ?
C23a C5a C6a C13a . . . . 63.93(14) ?
C23a C5a C6a C1a . . . . -64.50(15) ?
C23a C5a C6a H6a . . . . -180.0(8) ?
C22a C5a C6a C13a . . . . -55.20(16) ?
C22a C5a C6a C1a . . . . 176.37(13) ?
C22a C5a C6a H6a . . . . 60.9(8) ?
C4a C5a C6a C13a . . . . -173.74(10) ?
C4a C5a C6a C1a . . . . 57.83(14) ?
C4a C5a C6a H6a . . . . -57.7(8) ?
C23a C5a C22a N2a . . . . -135(4) ?
C6a C5a C22a N2a . . . . -14(4) ?
C4a C5a C22a N2a . . . . 107(4) ?
C23a C5a C4a C3a . . . . 68.57(14) ?
C23a C5a C4a C24a . . . . -54.68(13) ?
C23a C5a C4a O3a . . . . -173.06(10) ?
C6a C5a C4a C3a . . . . -54.79(14) ?
C6a C5a C4a C24a . . . . -178.05(10) ?
C6a C5a C4a O3a . . . . 63.57(11) ?
C22a C5a C4a C3a . . . . -173.08(12) ?
C22a C5a C4a C24a . . . . 63.66(15) ?
C22a C5a C4a O3a . . . . -54.71(13) ?
C12a C7a C2a C3a . . . . 54.44(19) ?
C12a C7a C2a C1a . . . . -68.42(16) ?
C12a C7a C2a H2a . . . . 174.0(9) ?
C8a C7a C2a C3a . . . . -126.63(14) ?
C8a C7a C2a C1a . . . . 110.50(15) ?
C8a C7a C2a H2a . . . . -7.1(9) ?
C2a C7a C12a C11a . . . . 178.91(13) ?
C2a C7a C12a H12a . . . . -1.1(11) ?
C8a C7a C12a C11a . . . . -.0(2) ?
C8a C7a C12a H12a . . . . -180.0(11) ?
C2a C7a C8a C9a . . . . -178.22(13) ?
C2a C7a C8a H8a . . . . -1.6(11) ?
C12a C7a C8a C9a . . . . .7(2) ?
C12a C7a C8a H8a . . . . 177.3(11) ?
C14a C13a C6a C5a . . . . 92.29(15) ?
C14a C13a C6a C1a . . . . -143.22(13) ?
C14a C13a C6a H6a . . . . -24.0(8) ?
C18a C13a C6a C5a . . . . -88.60(15) ?
C18a C13a C6a C1a . . . . 35.9(2) ?
C18a C13a C6a H6a . . . . 155.1(8) ?
C6a C13a C14a C15a . . . . 179.21(13) ?
C6a C13a C14a H14a . . . . 1.9(11) ?
C18a C13a C14a C15a . . . . .1(2) ?
C18a C13a C14a H14a . . . . -177.3(11) ?
C6a C13a C18a C17a . . . . -178.14(13) ?
C6a C13a C18a H18a . . . . .4(10) ?
C14a C13a C18a C17a . . . . 1.0(2) ?
C14a C13a C18a H18a . . . . 179.5(10) ?
C19a C3a C2a C7a . . . . 53.93(15) ?
C19a C3a C2a C1a . . . . 179.27(9) ?
C19a C3a C2a H2a . . . . -64.2(8) ?
C4a C3a C2a C7a . . . . 174.03(13) ?
C4a C3a C2a C1a . . . . -60.63(15) ?
C4a C3a C2a H2a . . . . 55.9(8) ?
H3a C3a C2a C7a . . . . -65.0(9) ?
H3a C3a C2a C1a . . . . 60.4(9) ?
H3a C3a C2a H2a . . . . 176.9(12) ?
C2a C3a C19a O5a . . . . -109.27(12) ?
C2a C3a C19a O4a . . . . 69.23(15) ?
C4a C3a C19a O5a . . . . 129.20(12) ?
C4a C3a C19a O4a . . . . -52.30(17) ?
H3a C3a C19a O5a . . . . 10.6(9) ?
H3a C3a C19a O4a . . . . -170.9(9) ?
C2a C3a C4a C5a . . . . 56.03(16) ?
C2a C3a C4a C24a . . . . 179.14(13) ?
C2a C3a C4a O3a . . . . -56.69(16) ?
C19a C3a C4a C5a . . . . 175.35(12) ?
C19a C3a C4a C24a . . . . -61.55(17) ?
C19a C3a C4a O3a . . . . 62.63(14) ?
H3a C3a C4a C5a . . . . -66.0(9) ?
H3a C3a C4a C24a . . . . 57.2(9) ?
H3a C3a C4a O3a . . . . -178.7(9) ?
C5a C6a C1a C2a . . . . -62.54(15) ?
C5a C6a C1a N1a . . . . 179.03(12) ?
C5a C6a C1a H1a . . . . 63.3(10) ?
C13a C6a C1a C2a . . . . 169.97(12) ?
C13a C6a C1a N1a . . . . 51.54(17) ?
C13a C6a C1a H1a . . . . -64.2(10) ?
H6a C6a C1a C2a . . . . 51.9(8) ?
H6a C6a C1a N1a . . . . -66.5(8) ?
H6a C6a C1a H1a . . . . 177.7(12) ?
C10a C11a C12a C7a . . . . -.6(2) ?
C10a C11a C12a H12a . . . . 179.3(11) ?
H11a C11a C12a C7a . . . . 177.4(13) ?
H11a C11a C12a H12a . . . . -2.6(17) ?
C12a C11a C10a C9a . . . . .6(2) ?
C12a C11a C10a H10a . . . . -175.7(12) ?
H11a C11a C10a C9a . . . . -177.5(13) ?
H11a C11a C10a H10a . . . . 6.3(18) ?
C7a C2a C1a C6a . . . . -169.91(11) ?
C7a C2a C1a N1a . . . . -51.34(14) ?
C7a C2a C1a H1a . . . . 64.5(9) ?
C3a C2a C1a C6a . . . . 64.07(13) ?
C3a C2a C1a N1a . . . . -177.36(9) ?
C3a C2a C1a H1a . . . . -61.5(9) ?
H2a C2a C1a C6a . . . . -53.2(8) ?
H2a C2a C1a N1a . . . . 65.4(8) ?
H2a C2a C1a H1a . . . . -178.8(12) ?
C3a C19a O5a C20a . . . . 174.79(10) ?
O4a C19a O5a C20a . . . . -3.67(18) ?
C17a C16a C15a C14a . . . . .9(2) ?
C17a C16a C15a H15a . . . . -179.6(12) ?
H16a C16a C15a C14a . . . . -178.0(11) ?
H16a C16a C15a H15a . . . . 1.5(17) ?
C15a C16a C17a C18a . . . . .2(2) ?
C15a C16a C17a H17a . . . . -177.3(11) ?
H16a C16a C17a C18a . . . . 179.0(12) ?
H16a C16a C17a H17a . . . . 1.5(16) ?
C7a C8a C9a C10a . . . . -.8(2) ?
C7a C8a C9a H9a . . . . -179.9(14) ?
H8a C8a C9a C10a . . . . -177.4(11) ?
H8a C8a C9a H9a . . . . 3.5(18) ?
H24aa C24a C4a C5a . . . . -175.8(9) ?
H24aa C24a C4a C3a . . . . 62.4(9) ?
H24aa C24a C4a O3a . . . . -62.3(9) ?
H24ab C24a C4a C5a . . . . 67.9(11) ?
H24ab C24a C4a C3a . . . . -53.9(11) ?
H24ab C24a C4a O3a . . . . -178.6(11) ?
H24ac C24a C4a C5a . . . . -58.7(10) ?
H24ac C24a C4a C3a . . . . 179.5(10) ?
H24ac C24a C4a O3a . . . . 54.9(10) ?
C16a C15a C14a C13a . . . . -1.0(2) ?
C16a C15a C14a H14a . . . . 176.3(11) ?
H15a C15a C14a C13a . . . . 179.5(13) ?
H15a C15a C14a H14a . . . . -3.2(16) ?
C8a C9a C10a C11a . . . . .1(2) ?
C8a C9a C10a H10a . . . . 176.3(12) ?
H9a C9a C10a C11a . . . . 179.2(15) ?
H9a C9a C10a H10a . . . . -5(2) ?
C16a C17a C18a C13a . . . . -1.1(2) ?
C16a C17a C18a H18a . . . . -179.6(10) ?
H17a C17a C18a C13a . . . . 176.3(12) ?
H17a C17a C18a H18a . . . . -2.2(16) ?
C21a C20a O5a C19a . . . . -85.49(14) ?
H20aa C20a O5a C19a . . . . 39.2(12) ?
H20ab C20a O5a C19a . . . . 154.8(10) ?
O5a C20a C21a H21ab . . . . 178.5(12) ?
O5a C20a C21a H21ac . . . . 58.9(12) ?
O5a C20a C21a H21aa . . . . -61.9(12) ?
H20aa C20a C21a H21ab . . . . 57.6(17) ?
H20aa C20a C21a H21ac . . . . -62.0(17) ?
H20aa C20a C21a H21aa . . . . 177.2(17) ?
H20ab C20a C21a H21ab . . . . -66.7(16) ?
H20ab C20a C21a H21ac . . . . 173.7(16) ?
H20ab C20a C21a H21aa . . . . 52.9(16) ?
O1a N1a C1a C6a . . . . 61.15(16) ?
O1a N1a C1a C2a . . . . -58.69(13) ?
O1a N1a C1a H1a . . . . -178.9(9) ?
O2a N1a C1a C6a . . . . -118.98(13) ?
O2a N1a C1a C2a . . . . 121.18(13) ?
O2a N1a C1a H1a . . . . 1.0(9) ?
C5a C4a O3a H_a . . . . -158.7(14) ?
C3a C4a O3a H_a . . . . -42.2(14) ?
C24a C4a O3a H_a . . . . 82.5(14) ?
H_b O3b C4b C3b . . . . -43.2(13) ?
H_b O3b C4b C5b . . . . -159.3(13) ?
H_b O3b C4b C24b . . . . 82.0(13) ?
C8b C7b C2b C1b . . . . -47.50(17) ?
C8b C7b C2b C3b . . . . 76.68(16) ?
C8b C7b C2b H2b . . . . -164.5(9) ?
C12b C7b C2b C1b . . . . 136.96(13) ?
C12b C7b C2b C3b . . . . -98.85(15) ?
C12b C7b C2b H2b . . . . 20.0(9) ?
C2b C7b C8b C9b . . . . -176.14(12) ?
C2b C7b C8b H8b . . . . 3.5(11) ?
C12b C7b C8b C9b . . . . -.7(2) ?
C12b C7b C8b H8b . . . . 179.0(11) ?
C2b C7b C12b C11b . . . . 174.72(12) ?
C2b C7b C12b H12b . . . . -4.3(12) ?
C8b C7b C12b C11b . . . . -1.0(2) ?
C8b C7b C12b H12b . . . . 180.0(12) ?
C9b C10b C11b C12b . . . . -1.0(2) ?
C9b C10b C11b H11b . . . . 176.3(13) ?
H10b C10b C11b C12b . . . . 178.7(12) ?
H10b C10b C11b H11b . . . . -4.0(18) ?
C11b C10b C9b C8b . . . . -.6(2) ?
C11b C10b C9b H9b . . . . 179.7(12) ?
H10b C10b C9b C8b . . . . 179.7(13) ?
H10b C10b C9b H9b . . . . -.0(17) ?
C7b C2b C1b C6b . . . . -170.79(11) ?
C7b C2b C1b N1b . . . . -51.88(14) ?
C7b C2b C1b H1b . . . . 62.7(10) ?
C3b C2b C1b C6b . . . . 63.57(13) ?
C3b C2b C1b N1b . . . . -177.52(9) ?
C3b C2b C1b H1b . . . . -62.9(10) ?
H2b C2b C1b C6b . . . . -54.2(9) ?
H2b C2b C1b N1b . . . . 64.7(9) ?
H2b C2b C1b H1b . . . . 179.3(13) ?
C7b C2b C3b C19b . . . . 52.02(15) ?
C7b C2b C3b C4b . . . . 171.75(13) ?
C7b C2b C3b H3b . . . . -65.6(9) ?
C1b C2b C3b C19b . . . . 179.66(9) ?
C1b C2b C3b C4b . . . . -60.61(15) ?
C1b C2b C3b H3b . . . . 62.0(9) ?
H2b C2b C3b C19b . . . . -64.5(8) ?
H2b C2b C3b C4b . . . . 55.2(9) ?
H2b C2b C3b H3b . . . . 177.8(12) ?
C17b C18b C13b C6b . . . . -178.86(13) ?
C17b C18b C13b C14b . . . . -.4(2) ?
H18b C18b C13b C6b . . . . 1.1(12) ?
H18b C18b C13b C14b . . . . 179.6(12) ?
C13b C18b C17b C16b . . . . .1(2) ?
C13b C18b C17b H17b . . . . -177.3(14) ?
H18b C18b C17b C16b . . . . -179.9(12) ?
H18b C18b C17b H17b . . . . 2.7(18) ?
O4b C19b C3b C2b . . . . 70.50(15) ?
O4b C19b C3b C4b . . . . -50.57(17) ?
O4b C19b C3b H3b . . . . -170.1(9) ?
O5b C19b C3b C2b . . . . -106.33(12) ?
O5b C19b C3b C4b . . . . 132.61(12) ?
O5b C19b C3b H3b . . . . 13.1(9) ?
C3b C19b O5b C20b . . . . 174.17(11) ?
O4b C19b O5b C20b . . . . -2.55(19) ?
C13b C6b C1b C2b . . . . 170.86(11) ?
C13b C6b C1b N1b . . . . 51.88(16) ?
C13b C6b C1b H1b . . . . -61.9(10) ?
C5b C6b C1b C2b . . . . -62.45(14) ?
C5b C6b C1b N1b . . . . 178.57(12) ?
C5b C6b C1b H1b . . . . 64.8(10) ?
H6b C6b C1b C2b . . . . 50.0(8) ?
H6b C6b C1b N1b . . . . -69.0(8) ?
H6b C6b C1b H1b . . . . 177.3(13) ?
C1b C6b C13b C18b . . . . -139.78(13) ?
C1b C6b C13b C14b . . . . 41.79(18) ?
C5b C6b C13b C18b . . . . 96.13(15) ?
C5b C6b C13b C14b . . . . -82.30(15) ?
H6b C6b C13b C18b . . . . -21.5(8) ?
H6b C6b C13b C14b . . . . 160.0(8) ?
C1b C6b C5b C22b . . . . 177.83(13) ?
C1b C6b C5b C23b . . . . -63.10(15) ?
C1b C6b C5b C4b . . . . 59.02(14) ?
C13b C6b C5b C22b . . . . -53.82(16) ?
C13b C6b C5b C23b . . . . 65.24(13) ?
C13b C6b C5b C4b . . . . -172.64(10) ?
H6b C6b C5b C22b . . . . 66.0(8) ?
H6b C6b C5b C23b . . . . -174.9(8) ?
H6b C6b C5b C4b . . . . -52.8(8) ?
C10b C11b C12b C7b . . . . 1.8(2) ?
C10b C11b C12b H12b . . . . -179.2(12) ?
H11b C11b C12b C7b . . . . -175.6(13) ?
H11b C11b C12b H12b . . . . 3.5(18) ?
C2b C1b N1b O2b . . . . -51.08(13) ?
C2b C1b N1b O1b . . . . 128.78(12) ?
C6b C1b N1b O2b . . . . 68.67(15) ?
C6b C1b N1b O1b . . . . -111.47(13) ?
H1b C1b N1b O2b . . . . -172.0(9) ?
H1b C1b N1b O1b . . . . 7.8(9) ?
O5b C20b C21b H21ba . . . . -64.3(13) ?
O5b C20b C21b H20b . . . . 55.9(11) ?
O5b C20b C21b H21b . . . . 178.1(15) ?
H21bb C20b C21b H21ba . . . . 178.6(16) ?
H21bb C20b C21b H20b . . . . -61.2(15) ?
H21bb C20b C21b H21b . . . . 60.9(18) ?
H21bc C20b C21b H21ba . . . . 54.8(16) ?
H21bc C20b C21b H20b . . . . 175.0(15) ?
H21bc C20b C21b H21b . . . . -62.9(18) ?
C21b C20b O5b C19b . . . . 163.88(11) ?
H21bb C20b O5b C19b . . . . -75.4(9) ?
H21bc C20b O5b C19b . . . . 42.5(10) ?
C18b C13b C14b C15b . . . . .5(2) ?
C18b C13b C14b H14b . . . . 178.9(12) ?
C6b C13b C14b C15b . . . . 178.87(13) ?
C6b C13b C14b H14b . . . . -2.7(12) ?
N2b C22b C5b C6b . . . . -54(11) ?
N2b C22b C5b C23b . . . . -174(11) ?
N2b C22b C5b C4b . . . . 67(11) ?
N3b C23b C5b C6b . . . . 85(3) ?
N3b C23b C5b C22b . . . . -156(3) ?
N3b C23b C5b C4b . . . . -38(3) ?
C7b C8b C9b C10b . . . . 1.4(2) ?
C7b C8b C9b H9b . . . . -178.8(11) ?
H8b C8b C9b C10b . . . . -178.2(12) ?
H8b C8b C9b H9b . . . . 1.6(16) ?
C16b C15b C14b C13b . . . . -.3(2) ?
C16b C15b C14b H14b . . . . -178.7(12) ?
H15b C15b C14b C13b . . . . -178.4(11) ?
H15b C15b C14b H14b . . . . 3.1(16) ?
C14b C15b C16b C17b . . . . .1(2) ?
C14b C15b C16b H16b . . . . 177.2(12) ?
H15b C15b C16b C17b . . . . 178.1(12) ?
H15b C15b C16b H16b . . . . -4.8(17) ?
C2b C3b C4b O3b . . . . -56.34(15) ?
C2b C3b C4b C5b . . . . 56.40(16) ?
C2b C3b C4b C24b . . . . 179.04(13) ?
C19b C3b C4b O3b . . . . 62.09(14) ?
C19b C3b C4b C5b . . . . 174.83(11) ?
C19b C3b C4b C24b . . . . -62.53(16) ?
H3b C3b C4b O3b . . . . -179.5(9) ?
H3b C3b C4b C5b . . . . -66.8(9) ?
H3b C3b C4b C24b . . . . 55.9(9) ?
O3b C4b C5b C6b . . . . 62.43(12) ?
O3b C4b C5b C22b . . . . -56.56(14) ?
O3b C4b C5b C23b . . . . -174.88(10) ?
C3b C4b C5b C6b . . . . -55.88(14) ?
C3b C4b C5b C22b . . . . -174.87(12) ?
C3b C4b C5b C23b . . . . 66.81(14) ?
C24b C4b C5b C6b . . . . -179.00(10) ?
C24b C4b C5b C22b . . . . 62.01(15) ?
C24b C4b C5b C23b . . . . -56.31(14) ?
O3b C4b C24b H24ba . . . . 60.1(11) ?
O3b C4b C24b H24bc . . . . -61.4(11) ?
O3b C4b C24b H24bb . . . . 179.6(12) ?
C3b C4b C24b H24ba . . . . -174.8(11) ?
C3b C4b C24b H24bc . . . . 63.7(11) ?
C3b C4b C24b H24bb . . . . -55.3(13) ?
C5b C4b C24b H24ba . . . . -53.7(11) ?
C5b C4b C24b H24bc . . . . -175.2(11) ?
C5b C4b C24b H24bb . . . . 65.8(13) ?
C18b C17b C16b C15b . . . . .0(2) ?
C18b C17b C16b H16b . . . . -177.2(11) ?
H17b C17b C16b C15b . . . . 177.4(14) ?
H17b C17b C16b H16b . . . . .2(18) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag #<< enter yes for value to be published
? ? ? ? ? ? ? ? ? ? ?

#--------------------------------------------------------------------------
#       Items which are non-mandatory for Acta C submissions
#--------------------------------------------------------------------------

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
H24ba H24bb 1.57(3) . . ?
H20aa H20ab 1.57(2) . . ?
H24bc H24bb 1.57(3) . . ?
H24aa H24ab 1.57(2) . . ?
H21bb H21bc 1.58(2) . . ?
H24aa H24ac 1.58(2) . . ?
H21ba H21b 1.58(10) . . ?
H21ac H21aa 1.58(3) . . ?
H21ab H21aa 1.59(3) . . ?
H24ab H24ac 1.61(2) . . ?
H24ba H24bc 1.62(3) . . ?
H21ab H21ac 1.62(3) . . ?
H21ba H20b 1.62(3) . . ?
H20b H21b 1.65(9) . . ?
C4b H_b 1.834(18) . . ?
C4a H_a 1.86(2) . . ?
O5a H20ab 1.950(18) . . ?
N1a H1a 1.961(14) . . ?
N1b H1b 1.970(15) . . ?
O5b H21bb 1.971(15) . . ?
O5a H20aa 1.973(18) . . ?
C8b H9b 2.001(16) . . ?
C4a H24ab 2.004(17) . . ?
O5b H21bc 2.005(16) . . ?
C7b H2b 2.011(13) . . ?
C14b H15b 2.014(17) . . ?
C8a H9a 2.02(2) . . ?
C20b H21b 2.02(3) . . ?
C4b H24bc 2.02(2) . . ?
C1b H2b 2.028(14) . . ?
C11b H10b 2.028(17) . . ?
C15a H16a 2.028(17) . . ?
C20a H21aa 2.030(17) . . ?
C7b H8b 2.032(17) . . ?
C16a H15a 2.033(18) . . ?
C16a H17a 2.034(16) . . ?
C7b H12b 2.036(17) . . ?
C1b H6b 2.036(12) . . ?
C13a H6a 2.037(14) . . ?
C15b H14b 2.038(17) . . ?
C7a H2a 2.039(13) . . ?
C14a H15a 2.039(19) . . ?
C12a H11a 2.042(19) . . ?
C4a H24ac 2.045(17) . . ?
C17b H16b 2.045(16) . . ?
C19b H3b 2.046(14) . . ?
C7a H8a 2.047(17) . . ?
O4b H_b 2.047(16) . . ?
C10b H9b 2.050(16) . . ?
C17b H18b 2.052(18) . . ?
C9b H10b 2.052(17) . . ?
C19a H3a 2.053(14) . . ?
C11a H12a 2.055(15) . . ?
C10a H11a 2.055(18) . . ?
C13b H18b 2.056(17) . . ?
C17a H18a 2.056(16) . . ?
C20b H21ba 2.06(2) . . ?
C9a H8a 2.057(16) . . ?
C13a H18a 2.058(15) . . ?
C18a H17a 2.058(17) . . ?
C13b H14b 2.060(17) . . ?
C11a H10a 2.060(17) . . ?
C20a H21ac 2.06(2) . . ?
C16b H15b 2.060(16) . . ?
C21b H21bb 2.062(16) . . ?
C6a H1a 2.065(13) . . ?
C15a H14a 2.065(16) . . ?
C9b H8b 2.067(17) . . ?
C9a H10a 2.068(17) . . ?
C4b H24ba 2.068(18) . . ?
C18b H17b 2.07(2) . . ?
C12b H11b 2.069(19) . . ?
C2a H1a 2.070(15) . . ?
C13a H14a 2.070(15) . . ?
C4a H24aa 2.070(17) . . ?
C10b H11b 2.07(2) . . ?
C13b H6b 2.071(14) . . ?
C16b H17b 2.072(19) . . ?
C21b H21bc 2.072(16) . . ?
C21a H20ab 2.073(18) . . ?
C1a H2a 2.073(14) . . ?
C21a H20aa 2.073(18) . . ?
C1a H6a 2.074(13) . . ?
C11b H12b 2.074(18) . . ?
C3b H2b 2.075(14) . . ?
C5b H6b 2.077(13) . . ?
C17a H16a 2.078(17) . . ?
C10a H9a 2.08(2) . . ?
C4b H24bb 2.08(2) . . ?
C4a H3a 2.080(14) . . ?
C5a H6a 2.082(14) . . ?
C7a H12a 2.087(16) . . ?
C20a H21ab 2.09(2) . . ?
O4a H_a 2.09(2) . . ?
C15b H16b 2.089(16) . . ?
C3a H2a 2.094(14) . . ?
C2a H3a 2.097(15) . . ?
C2b H3b 2.098(14) . . ?
C4b H3b 2.099(13) . . ?
C6b H1b 2.101(15) . . ?
C20b H20b 2.102(18) . . ?
C2b H1b 2.108(15) . . ?
O2b O1b 2.156(2) . . ?
O1a O2a 2.1566(18) . . ?
O2b H_a 2.23(2) . '1 655' ?
H2b H12b 2.24(2) . . ?
H2a H8a 2.24(2) . . ?
O4b O5b 2.2459(15) . . ?
O5a O4a 2.2475(15) . . ?
H6b H2b 2.290(18) . . ?
H14b H15b 2.29(2) . . ?
H14a H6a 2.30(2) . . ?
H8a H9a 2.31(2) . . ?
H15a H16a 2.31(2) . . ?
O4b H6a 2.319(14) . . ?
O1b H1b 2.321(16) . . ?
H8b H9b 2.32(2) . . ?
O2a H1a 2.330(14) . . ?
H20ab H21aa 2.33(2) . . ?
H12a H11a 2.33(2) . . ?
O2a C1a 2.3401(15) . . ?
O1a C1a 2.3412(17) . . ?
H18a H1a 2.34(2) . . ?
C1b O2b 2.3420(18) . . ?
H6b H18b 2.34(2) . . ?
H21bb H21b 2.34(3) . . ?
C5a O3a 2.345(2) . . ?
H11b H10b 2.35(2) . . ?
O3b C5b 2.346(2) . . ?
C1b O1b 2.3487(16) . . ?
H16b H17b 2.35(2) . . ?
C3a O5a 2.3559(17) . . ?
O5a H3a 2.357(15) . . ?
H15a H14a 2.36(2) . . ?
H21bc H21ba 2.36(3) . . ?
H21bc H21b 2.36(2) . . ?
H18b H17b 2.36(3) . . ?
H10a H11a 2.37(2) . . ?
C19b C20b 2.367(2) . . ?
C19a C20a 2.368(2) . . ?
H14b H1b 2.37(2) . . ?
H17a H16a 2.37(2) . . ?
H2a H6a 2.370(19) . . ?
H18a H17a 2.37(2) . . ?
O5b H3b 2.372(14) . . ?
C3b O5b 2.3748(16) . . ?
H8b H1b 2.39(2) . . ?
H9b H10b 2.39(2) . . ?
C11a C9a 2.394(3) . . ?
C21b O5b 2.3940(17) . . ?
H11b H12b 2.39(2) . . ?
C15b C17b 2.396(2) . . ?
C3b O4b 2.396(2) . . ?
C8b C12b 2.397(2) . . ?
C15a C17a 2.398(2) . . ?
C11b C9b 2.398(2) . . ?
C10b C12b 2.400(2) . . ?
C8a C10a 2.400(2) . . ?
C18b C16b 2.400(2) . . ?
C3a O4a 2.403(2) . . ?
O4a H20aa 2.40(2) . . ?
C12a C8a 2.404(2) . . ?
C14a C18a 2.404(2) . . ?
C10b C8b 2.405(2) . . ?
C18b C14b 2.405(2) . . ?
C16a C14a 2.406(2) . . ?
H20aa H21ab 2.41(3) . . ?
C12a C10a 2.409(2) . . ?
C7b C9b 2.4092(18) . . ?
C13b C15b 2.410(2) . . ?
H20aa H21ac 2.41(3) . . ?
C14b C16b 2.412(2) . . ?
C13a C17a 2.413(2) . . ?
C7b C11b 2.413(2) . . ?
C7a C9a 2.414(2) . . ?
C23a C22a 2.414(2) . . ?
C22b C23b 2.4150(18) . . ?
O3b C24b 2.4154(19) . . ?
C7a C11a 2.4155(18) . . ?
C24a O3a 2.417(2) . . ?
C13b C17b 2.4179(19) . . ?
C13a C15a 2.418(2) . . ?
C16a C18a 2.421(2) . . ?
O5a C21a 2.421(2) . . ?
H10a H9a 2.42(3) . . ?
H16b H15b 2.42(2) . . ?
H21bb H20b 2.43(2) . . ?
O4b H21bc 2.433(16) . . ?
O1a H24aa 2.436(16) . '1 655' ?
H3a H24ab 2.44(2) . . ?
H20ab H21ab 2.45(3) . . ?
O3b H6b 2.453(13) . . ?
C3b H_b 2.456(16) . . ?
C3a O3a 2.4577(15) . . ?
C19a H20aa 2.458(19) . . ?
O3b C3b 2.4609(15) . . ?
C2a N1a 2.4680(17) . . ?
C6a C22a 2.4681(17) . . ?
H3a H12a 2.47(2) . . ?
C2b C19b 2.4696(19) . . ?
C6a N1a 2.4704(15) . . ?
C3a H_a 2.472(19) . . ?
C2b N1b 2.4752(17) . . ?
C2a C19a 2.4804(18) . . ?
C6b N1b 2.4810(16) . . ?
C22a C4a 2.483(2) . . ?
C22b C4b 2.483(2) . . ?
C8a H2a 2.485(13) . . ?
C6b C22b 2.4858(18) . . ?
C12b H2b 2.487(13) . . ?
C19b H21bc 2.491(16) . . ?
C23a C4a 2.494(2) . . ?
C3a C1a 2.4956(18) . . ?
C1b C3b 2.5004(18) . . ?
C2b C12b 2.501(2) . . ?
C18b C6b 2.5010(17) . . ?
H11b H15b 2.50(2) . '2 745' ?
C23b C4b 2.502(2) . . ?
H2a H_a 2.50(2) . . ?
C2a C8a 2.504(2) . . ?
C19a C4a 2.505(2) . . ?
O3a H6a 2.506(13) . . ?
C6a C14a 2.5067(18) . . ?
C19b H_b 2.507(15) . . ?
C5a C1a 2.5068(17) . . ?
C23a C6a 2.513(2) . . ?
O2b H24bc 2.51(2) . '1 655' ?
C19b C4b 2.514(2) . . ?
C14a H6a 2.515(14) . . ?
C6b C23b 2.515(2) . . ?
C1b C5b 2.5156(18) . . ?
C2b C6b 2.520(2) . . ?
H2b H_b 2.52(2) . . ?
C6a C2a 2.5281(18) . . ?
C19a H_a 2.528(19) . . ?
C7b C3b 2.5363(19) . . ?
C3a C24a 2.5382(19) . . ?
C3b C5b 2.542(2) . . ?
C7a C1a 2.543(2) . . ?
C3b C24b 2.546(2) . . ?
C5a C3a 2.547(2) . . ?
H3a H1a 2.55(2) . . ?
H3b H24bb 2.55(2) . . ?
H_b H24bc 2.55(3) . . ?
C5b C24b 2.551(2) . . ?
C6b C14b 2.552(2) . . ?
C2a C12a 2.5525(16) . . ?
C2b C8b 2.5536(17) . . ?
C5a C24a 2.5567(19) . . ?
O2b H2b 2.559(14) . . ?
C18b H6b 2.560(13) . . ?
N3a H21ab 2.56(2) . '2 546' ?
C6a C18a 2.562(2) . . ?
C2a C4a 2.5631(17) . . ?
C2b C4b 2.5644(19) . . ?
C7a C3a 2.5664(18) . . ?
C2b H6b 2.572(12) . . ?
C13b C5b 2.5733(18) . . ?
C7b C1b 2.578(2) . . ?
C22b H24ba 2.578(17) . . ?
O3a H24ac 2.579(16) . . ?
C13a C1a 2.5833(19) . . ?
H17a H9a 2.58(3) . '2 646' ?
C5a C13a 2.5853(18) . . ?
C1b C13b 2.5873(18) . . ?
O3a H2a 2.588(13) . . ?
O3b H24bc 2.59(2) . . ?
O5b H20b 2.594(18) . . ?
O3b H2b 2.598(14) . . ?
C6b C4b 2.6038(18) . . ?
O3b H8a 2.604(17) . . ?
C6a C4a 2.6053(18) . . ?
H18b H21ac 2.61(3) . '1 655' ?
H3b H1b 2.61(2) . . ?
C23a H24ab 2.610(17) . . ?
C2b H12b 2.611(17) . . ?
H10b H15b 2.61(2) . '2 745' ?
C6b H2b 2.613(14) . . ?
C5a N3a 2.615(2) . . ?
H24aa H_a 2.62(3) . . ?
O5a H21ac 2.622(18) . . ?
C5b N3b 2.624(2) . . ?
O5a H21aa 2.626(17) . . ?
O5b H21ba 2.63(2) . . ?
C22a H6a 2.627(13) . . ?
O1a H2a 2.627(14) . . ?
C5a N2a 2.6275(17) . . ?
C5b N2b 2.6299(17) . . ?
C3a H24ab 2.631(16) . . ?
O3b H24ba 2.631(17) . . ?
C22a H24ac 2.638(17) . . ?
C2a H6a 2.640(13) . . ?
C2a H8a 2.640(16) . . ?
O3a H24aa 2.641(17) . . ?
C6b H18b 2.641(16) . . ?
C19a H24aa 2.643(15) . . ?
C6a H2a 2.646(14) . . ?
C6a H14a 2.648(16) . . ?
N1b H2b 2.650(14) . . ?
C19b H24bc 2.65(2) . . ?
C19b H21bb 2.664(15) . . ?
O1a H6a 2.668(13) . . ?
C24b H_b 2.672(18) . . ?
C23b H24bb 2.68(2) . . ?
C19b H2b 2.678(14) . . ?
N1a H2a 2.678(14) . . ?
C22b H6b 2.679(13) . . ?
C20b O4b 2.6794(16) . . ?
N1b H6b 2.680(13) . . ?
C22a O3a 2.683(2) . . ?
C23b H1b 2.688(15) . . ?
C1a H3a 2.688(15) . . ?
C4b H6b 2.690(13) . . ?
C20a O4a 2.6903(17) . . ?
C5b H24ba 2.692(18) . . ?
N1a H6a 2.693(12) . . ?
C19a H2a 2.694(14) . . ?
C24a H_a 2.70(2) . . ?
C23a H1a 2.696(14) . . ?
C2b H8b 2.697(16) . . ?
C3a H1a 2.698(14) . . ?
C24a H3a 2.701(14) . . ?
O3b C22b 2.706(2) . . ?
C4b H2b 2.713(14) . . ?
C5a H1a 2.713(13) . . ?
C1b H3b 2.714(14) . . ?
C24b H3b 2.718(14) . . ?
C5a H24ac 2.719(17) . . ?
C3b H24bc 2.72(2) . . ?
C4a H2a 2.720(14) . . ?
O2b H6b 2.727(13) . . ?
O3b H20aa 2.728(18) . '1 655' ?
C23b H3b 2.730(13) . . ?
C3b H24bb 2.73(2) . . ?
C23a H3a 2.732(14) . . ?
C4a H6a 2.737(13) . . ?
H12a H1a 2.74(2) . . ?
C6a H18a 2.737(15) . . ?
C6b H14b 2.742(17) . . ?
C3a H24aa 2.743(16) . . ?
O1b H16a 2.745(17) . '2 755' ?
C3b H1b 2.748(15) . . ?
C5a H24ab 2.748(17) . . ?
C5b H1b 2.752(15) . . ?
C2a H12a 2.753(15) . . ?
O3b O4b 2.7534(15) . . ?
C5a H3a 2.758(14) . . ?
C9b C12b 2.766(2) . . ?
C17a C14a 2.766(2) . . ?
C18b C15b 2.767(2) . . ?
C1a H18a 2.768(15) . . ?
C11a C8a 2.770(2) . . ?
H21bc H_a 2.77(3) . . ?
C5b H3b 2.773(13) . . ?
O4a O3a 2.7766(15) . . ?
C11b C8b 2.777(2) . . ?
C12a C9a 2.778(2) . . ?
C15a C18a 2.781(2) . . ?
C14b C17b 2.7819(18) . . ?
C7b C10b 2.784(2) . . ?
C7a H1a 2.785(14) . . ?
C7b H3b 2.786(14) . . ?
C7a C10a 2.7870(19) . . ?
C13b C16b 2.789(2) . . ?
H12b H24ac 2.80(2) . '1 655' ?
C13a C16a 2.801(2) . . ?
C5b H24bb 2.80(2) . . ?
C10b H10a 2.807(17) . '1 554' ?
C2b O2b 2.8120(16) . . ?
C7a H3a 2.815(14) . . ?
O4b H2b 2.815(14) . . ?
N2b H1a 2.815(14) . '2 656' ?
N3b H11a 2.816(18) . '2 656' ?
O4b H21bb 2.817(14) . . ?
O4a H2a 2.822(14) . . ?
H20aa H21aa 2.82(2) . . ?
O4a H21ac 2.824(18) . . ?
O2b O3a 2.824(2) . '1 655' ?
C13a H1a 2.827(14) . . ?
H10a H17a 2.83(2) . '2 656' ?
H1a H6a 2.832(19) . . ?
H2b H1b 2.83(2) . . ?
H2a H1a 2.84(2) . . ?
C1b H14b 2.836(16) . . ?
C13b H1b 2.838(14) . . ?
C1b H8b 2.838(15) . . ?
H3b H8b 2.84(2) . . ?
H6b H1b 2.84(2) . . ?
O5b H16a 2.845(16) . '2 655' ?
H21bb H21ba 2.85(3) . . ?
C7b C19b 2.8474(18) . . ?
C7b H1b 2.848(15) . . ?
H2b H3b 2.86(2) . . ?
O3b O1a 2.8631(19) . . ?
C2a O1a 2.8643(16) . . ?
O1a H20aa 2.865(17) . '1 655' ?
H3b H15a 2.87(2) . '2 655' ?
H20ab H21ac 2.87(3) . . ?
H21ba H16a 2.87(3) . '2 655' ?
C7a N1a 2.8675(18) . . ?
O2a H18a 2.874(15) . . ?
O3b C6b 2.8787(18) . . ?
C19a H21ac 2.882(18) . . ?
H2a H3a 2.89(2) . . ?
C18a H1a 2.886(14) . . ?
O4b H24bc 2.89(2) . . ?
C6a O1a 2.8885(17) . . ?
N3b H15a 2.891(18) . '2 655' ?
C14b H1b 2.892(15) . . ?
C6a O3a 2.8922(18) . . ?
H15b H21b 2.89(8) . '2 655' ?
O4a H24aa 2.902(16) . . ?
C15a H24ac 2.906(16) . '1 655' ?
H21bc H20b 2.91(2) . . ?
C4b O4b 2.913(2) . . ?
C23a C24a 2.919(2) . . ?
C12a H3a 2.920(14) . . ?
C13b C22b 2.9211(18) . . ?
C7a C19a 2.9229(16) . . ?
C13a N1a 2.9276(18) . . ?
C8b H1b 2.929(15) . . ?
O4a C4a 2.930(2) . . ?
C13a C22a 2.9324(18) . . ?
C7b N1b 2.9332(17) . . ?
C23b C24b 2.937(2) . . ?
O4b H12b 2.940(18) . . ?
C13b N1b 2.9459(18) . . ?
C19a O3a 2.9472(14) . . ?
O3b C2b 2.9489(15) . . ?
C2a O3a 2.9505(14) . . ?
O3b C19b 2.9507(14) . . ?
C23b H14b 2.955(18) . . ?
O1b H21ba 2.96(2) . '1 655' ?
O1b H24bb 2.96(2) . '1 655' ?
C6b O2b 2.9598(18) . . ?
C2b H_b 2.960(17) . . ?
O1b H14b 2.964(17) . . ?
C3a H12a 2.964(14) . . ?
O2b H21ba 2.965(18) . '1 655' ?
C2b C5b 2.966(2) . . ?
C2a H_a 2.968(19) . . ?
C22b C24b 2.968(2) . . ?
C1b C23b 2.968(2) . . ?
H21bb H14a 2.97(2) . . ?
C5a C2a 2.972(2) . . ?
C11b H15b 2.976(17) . '2 745' ?
C4a C1a 2.9778(16) . . ?
C6b C3b 2.9807(18) . . ?
H21bb H10a 2.98(2) . '1 554' ?
C23a C1a 2.982(2) . . ?
C3a C6a 2.9838(19) . . ?
H_a H24ac 2.99(3) . . ?
C17b H24ba 2.988(18) . '1 655' ?
C19a C24a 2.989(2) . . ?
C1b C4b 2.9894(18) . . ?
C22a C24a 2.990(2) . . ?
O4b H2a 2.991(14) . . ?
H3b H24bc 2.99(2) . . ?
C22a H14a 2.997(17) . . ?
O2b H21bc 2.998(17) . '1 655' ?
H21bc H6a 3.00(2) . . ?
H3a H24aa 3.01(2) . . ?
H6b H_b 3.01(2) . . ?
C19b C24b 3.014(2) . . ?
O2b O4a 3.0144(15) . '1 655' ?
C2b O4b 3.015(2) . . ?
C23b C3b 3.016(2) . . ?
N3a H24ab 3.018(17) . . ?
O4b O1a 3.0183(14) . . ?
O1a H8a 3.027(17) . . ?
C2a O4a 3.0296(18) . . ?
C12a H1a 3.032(14) . . ?
H18a H9a 3.03(2) . '2 646' ?
N1b H21ba 3.03(2) . '1 655' ?
N2b H24ba 3.034(17) . . ?
N1a H18a 3.034(15) . . ?
C23a C3a 3.035(2) . . ?
H_b H24ba 3.04(2) . . ?
C18a C1a 3.040(2) . . ?
O1a H1a 3.042(14) . . ?
C5b H_b 3.048(18) . . ?
C5a H_a 3.06(2) . . ?
O2b H1b 3.056(15) . . ?
C10b H15b 3.056(17) . '2 745' ?
C9a H17a 3.057(17) . '2 656' ?
H_a H6a 3.06(2) . . ?
N2b H18a 3.066(16) . '2 656' ?
C13b C23b 3.0734(18) . . ?
C1b C14b 3.074(2) . . ?
C9b H10a 3.078(17) . '1 554' ?
H6b H20aa 3.08(2) . '1 655' ?
N3b H24bb 3.08(2) . . ?
C23a C13a 3.080(2) . . ?
N2a H14a 3.081(16) . . ?
N1a H24aa 3.082(16) . '1 655' ?
H14b H11a 3.09(3) . '2 656' ?
H15a H24ac 3.09(2) . '1 655' ?
C8b H3b 3.089(14) . . ?
C23a H18a 3.090(15) . . ?
C19a H20ab 3.093(18) . . ?
C11b H21b 3.09(2) . '1 655' ?
N1b H24bc 3.09(2) . '1 655' ?
C1b C8b 3.0972(17) . . ?
C22b H18b 3.099(17) . . ?
C9a H20ab 3.099(18) . '1 655' ?
N3b H14b 3.101(17) . . ?
C19b H12b 3.105(18) . . ?
C19a C21a 3.106(2) . . ?
C21b H16a 3.109(17) . '2 655' ?
H24ba H17b 3.11(3) . '1 455' ?
H12b H14a 3.12(2) . . ?
C8b H21ba 3.12(2) . '1 655' ?
O4b H14a 3.121(16) . . ?
C3a C12a 3.1230(17) . . ?
N3b H1b 3.126(15) . . ?
H9b H9a 3.13(2) . '1 554' ?
N2a H24ac 3.132(17) . . ?
C14a H24ac 3.137(17) . '1 655' ?
N2b H12a 3.138(16) . '2 656' ?
C7b H21ba 3.14(2) . '1 655' ?
O4b H3b 3.142(14) . . ?
C14b H11a 3.143(19) . '2 656' ?
C18b H24ba 3.146(18) . '1 655' ?
H2b H_a 3.15(2) . '1 655' ?
C23b H24ba 3.150(18) . . ?
C10b H21b 3.15(3) . '1 655' ?
C21b H10a 3.151(18) . '1 554' ?
O4a H3a 3.155(14) . . ?
N3a H1a 3.155(14) . . ?
C19b C12b 3.155(2) . . ?
N3b H3b 3.157(14) . . ?
C1a H12a 3.158(15) . . ?
C22a C14a 3.1618(19) . . ?
C3b H6b 3.162(13) . . ?
N3a H3a 3.166(14) . . ?
O1b N2a 3.169(2) . '2 655' ?
H20ab H9a 3.17(3) . '1 455' ?
O1a H20ab 3.171(16) . '1 655' ?
N3b H11b 3.17(2) . '2 655' ?
C23a H24ac 3.172(16) . . ?
C10a H17a 3.176(17) . '2 656' ?
H20aa H8a 3.18(3) . '1 455' ?
N1b H14b 3.181(16) . . ?
C23b H11a 3.183(18) . '2 656' ?
C7b O5b 3.1859(15) . . ?
O2a H24ab 3.191(17) . '1 655' ?
O3a H24ab 3.196(17) . . ?
H16b H10b 3.20(2) . '2 755' ?
C18a N1a 3.199(2) . . ?
C19a H24ab 3.201(16) . . ?
H18b H21ab 3.20(3) . '1 655' ?
H11b H15a 3.20(3) . . ?
C5b H2b 3.204(14) . . ?
C9b H21ba 3.21(2) . '1 655' ?
O2a H20ab 3.209(17) . '1 655' ?
C12a C1a 3.2097(17) . . ?
C18b C22b 3.2098(19) . . ?
C8a H20ab 3.212(18) . '1 655' ?
O1b H15a 3.212(18) . '2 755' ?
C7b O2b 3.2152(15) . . ?
H3b H16a 3.22(2) . '2 655' ?
O1a O5a 3.2200(12) . '1 655' ?
C5a H2a 3.223(14) . . ?
C3a H6a 3.226(13) . . ?
O5a H24aa 3.227(15) . . ?
O5b H21b 3.23(6) . . ?
C23b C14b 3.2309(19) . . ?
C18a O2a 3.236(2) . . ?
C7b H9b 3.237(16) . . ?
C3b H8b 3.240(16) . . ?
C14b O1b 3.245(2) . . ?
C16a H24ac 3.251(16) . '1 655' ?
N3a H18a 3.251(15) . . ?
O3b H24bb 3.25(2) . . ?
C13b H15b 3.253(17) . . ?
N2b H18b 3.255(18) . . ?
N1b H24bb 3.25(2) . '1 655' ?
C12b H21ba 3.26(2) . '1 655' ?
C17a H15a 3.257(18) . . ?
C12b H10b 3.257(17) . . ?
O2b H24bb 3.26(2) . '1 655' ?
N3b H14a 3.257(15) . '2 655' ?
C12b H8b 3.258(17) . . ?
C9b H21ab 3.26(2) . '1 654' ?
C15a H17a 3.258(16) . . ?
C15b H11b 3.259(19) . '2 755' ?
C7a H9a 3.26(2) . . ?
O4a C21a 3.262(2) . . ?
C14a H16a 3.262(17) . . ?
C11b H9b 3.263(16) . . ?
C15b H11a 3.265(19) . '2 656' ?
H2b H24aa 3.27(2) . '1 655' ?
C8b H12b 3.268(17) . . ?
N1b H8b 3.268(15) . . ?
C16b H14b 3.269(17) . . ?
O5a H12a 3.269(16) . . ?
C8b C3b 3.2695(18) . . ?
C10b H21aa 3.270(18) . '1 654' ?
O5a O2a 3.2699(16) . '1 455' ?
C7a O1a 3.2701(15) . . ?
C9a H11a 3.270(19) . . ?
C17b H15b 3.271(16) . . ?
C16b O2a 3.2736(17) . '2 756' ?
C16b H18b 3.274(18) . . ?
O3a H3a 3.275(14) . . ?
C10a H8a 3.275(16) . . ?
C8b H2b 3.275(13) . . ?
C13a H15a 3.277(19) . . ?
C8b H10b 3.278(17) . . ?
C12a H8a 3.279(17) . . ?
O4b O3a 3.2797(14) . . ?
C18b H14b 3.280(17) . . ?
C7a H11a 3.281(19) . . ?
C17a H9a 3.28(2) . '2 646' ?
C14b H18b 3.281(17) . . ?
C14a H18a 3.282(15) . . ?
C20a O1a 3.2827(17) . '1 455' ?
C10b H8b 3.283(17) . . ?
C18b H16b 3.283(16) . . ?
O3b H3b 3.285(13) . . ?
C13a H17a 3.287(17) . . ?
C10a H12a 3.287(16) . . ?
C24a O1a 3.2874(18) . '1 455' ?
C11a H9a 3.29(2) . . ?
C4a H1a 3.292(14) . . ?
C10b H12b 3.292(18) . . ?
C18a H6a 3.293(14) . . ?
O1a H24ab 3.293(17) . '1 655' ?
H21bb H11a 3.29(2) . '1 554' ?
C9b H11b 3.29(2) . . ?
C16a H18a 3.294(16) . . ?
O4b C6a 3.296(2) . . ?
C15b H17b 3.297(19) . . ?
C18a H14a 3.299(15) . . ?
C16a H14a 3.299(16) . . ?
C12a H10a 3.300(17) . . ?
C14b N1b 3.300(2) . . ?
C19b H24bb 3.30(2) . . ?
C8a H10a 3.301(17) . . ?
C2b O5b 3.3014(15) . . ?
C8a H12a 3.302(16) . . ?
O1b H24bc 3.302(19) . '1 655' ?
O2b C24b 3.3026(18) . '1 655' ?
C7b H11b 3.30(2) . . ?
H24bc H_a 3.30(3) . . ?
C17a H24ab 3.304(17) . '1 655' ?
C18a H16a 3.304(17) . . ?
C7a O5a 3.3064(15) . . ?
O5a H21ab 3.31(2) . . ?
C13b H17b 3.31(2) . . ?
O5b H24bc 3.312(19) . . ?
C16b O5a 3.316(2) . '2 656' ?
C8a H21ac 3.32(2) . . ?
C14b H16b 3.319(16) . . ?
C6a H3a 3.321(15) . . ?
H8a H20ab 3.32(2) . '1 655' ?
O1b H8b 3.322(16) . . ?
C12a H2a 3.322(13) . . ?
C14b H6b 3.325(14) . . ?
C2a O5a 3.3249(16) . . ?
C23b H6b 3.328(13) . . ?
O2b O5b 3.3290(13) . '1 655' ?
C8a O1a 3.3310(18) . . ?
C6b O1b 3.3325(15) . . ?
C23a C18a 3.334(2) . . ?
C12a O5a 3.3342(17) . . ?
C23a H6a 3.336(14) . . ?
C17b O2a 3.337(2) . '2 756' ?
C12b O4b 3.3400(17) . . ?
C10b H21ba 3.34(2) . '1 655' ?
C16b H12a 3.343(16) . '2 656' ?
C22b H12a 3.343(16) . '2 656' ?
C6b H3b 3.343(13) . . ?
H21bc H14a 3.35(2) . . ?
C4b H1b 3.350(15) . . ?
C13a O1a 3.353(2) . . ?
C14b C5b 3.358(2) . . ?
H3b H_b 3.36(2) . . ?
C3a H24ac 3.359(17) . . ?
C24b H8a 3.363(16) . . ?
C8b N1b 3.3655(16) . . ?
C5b H24bc 3.37(2) . . ?
O2a H24aa 3.371(16) . '1 655' ?
O3b H2a 3.372(14) . . ?
C22b H24bb 3.37(2) . . ?
H11b H21b 3.37(5) . '1 655' ?
C15b H10b 3.374(17) . '2 755' ?
C6a O2a 3.3741(15) . . ?
H3a H_a 3.38(2) . . ?
C11b H21ba 3.38(2) . '1 655' ?
C22a H24ab 3.377(17) . . ?
C8a N1a 3.381(2) . . ?
N2a O3a 3.383(2) . . ?
C2a O2a 3.3873(17) . . ?
N1a H24ab 3.389(17) . '1 655' ?
C14a N2a 3.3893(18) . . ?
C13b O1b 3.3896(16) . . ?
H10b H21b 3.39(3) . '1 655' ?
C3b H24ba 3.392(18) . . ?
C15b H12a 3.393(16) . '2 656' ?
C16a H24ab 3.393(16) . '1 655' ?
H18b H24ba 3.39(3) . '1 655' ?
C11a H21aa 3.394(17) . . ?
C17b H12a 3.395(16) . '2 656' ?
C12b H21bb 3.396(17) . . ?
N1a H20ab 3.398(17) . '1 655' ?
C5b H14b 3.399(17) . . ?
C18a H24ab 3.404(17) . '1 655' ?
C10b C10a 3.407(2) . '1 554' ?
C5a C14a 3.4075(18) . . ?
O5b C16a 3.408(2) . '2 655' ?
C20b O3a 3.4087(17) . . ?
N1a H8a 3.409(17) . . ?
C20b H10a 3.410(18) . '1 554' ?
C3b C12b 3.412(2) . . ?
H_b H6a 3.41(2) . . ?
N2a H6a 3.414(13) . . ?
N1b H_a 3.41(2) . '1 655' ?
C5a H24aa 3.414(17) . . ?
C11b H10a 3.414(17) . '1 554' ?
N3a C21a 3.415(3) . '2 546' ?
C23b N2b 3.4147(17) . . ?
O3b N2b 3.415(2) . . ?
C23a N2a 3.4212(19) . . ?
O4b C24b 3.422(2) . . ?
C6a N2a 3.4234(17) . . ?
H14a H24ac 3.42(2) . '1 655' ?
C24a O4a 3.424(2) . . ?
C22a N3a 3.425(2) . . ?
C22b N3b 3.427(2) . . ?
H12b H_a 3.43(3) . '1 655' ?
C18b C5b 3.4290(18) . . ?
C7a O2a 3.4295(19) . . ?
C16b H20ab 3.432(17) . '2 656' ?
C5a C18a 3.433(2) . . ?
C16b H24ba 3.435(17) . '1 655' ?
O4b H_a 3.44(2) . . ?
C5a H14a 3.443(16) . . ?
C7b O4b 3.4456(17) . . ?
H21ab H9a 3.45(3) . '1 455' ?
C2b O1b 3.4466(18) . . ?
C17b H3a 3.450(14) . '2 656' ?
C20b O2b 3.4515(19) . '1 455' ?
N3a C4a 3.455(2) . . ?
N2b O2a 3.458(2) . '2 656' ?
C4b N2b 3.4595(19) . . ?
C6b N2b 3.4623(17) . . ?
N2a C4a 3.4659(18) . . ?
C11b H21bb 3.466(17) . . ?
C19b H6a 3.466(14) . . ?
C4b N3b 3.467(2) . . ?
C19a C12a 3.4676(18) . . ?
C13a O2a 3.4702(17) . . ?
C5a H18a 3.475(15) . . ?
C13b O2b 3.477(2) . . ?
C19a H21aa 3.480(18) . . ?
C12b O5b 3.4805(17) . . ?
H24ab H_a 3.48(3) . . ?
C6b H_b 3.484(18) . . ?
C3b H12b 3.484(17) . . ?
C7a H21ac 3.48(2) . . ?
C18b N2b 3.4864(19) . . ?
C5b H18b 3.487(17) . . ?
O5b O1b 3.4883(17) . '1 455' ?
C19a O1a 3.4884(15) . '1 455' ?
C21b H11a 3.491(19) . '1 554' ?
C23b H15a 3.493(18) . '2 655' ?
C6a N3a 3.494(2) . . ?
H11b H14a 3.50(2) . . ?
C18b H12a 3.496(16) . '2 656' ?
C6a H_a 3.50(2) . . ?
C22a H_a 3.50(2) . . ?
H10b H9a 3.50(3) . '1 554' ?
C12b H21b 3.50(2) . '1 655' ?
N3b C15a 3.4989(18) . '2 655' ?
C14b H12a 3.499(16) . '2 656' ?
C6b N3b 3.501(2) . . ?
N3a H21ac 3.501(19) . '2 546' ?
O3b C1b 3.5044(16) . . ?
O5a C4a 3.5049(15) . . ?
O3a C1a 3.5052(15) . . ?
C9a H21ac 3.51(2) . . ?
N2b H6b 3.509(13) . . ?
C18a H9a 3.51(2) . '2 646' ?
O3b C8a 3.5124(17) . . ?
C7a O4a 3.5127(16) . . ?
H_b H24bb 3.51(3) . . ?
N3b C11a 3.516(2) . '2 656' ?
C9b H21aa 3.517(18) . '1 654' ?
C22b H_b 3.517(18) . . ?
C17a H10a 3.520(17) . '2 646' ?
H17b H24ab 3.52(2) . '2 656' ?
C8a H20aa 3.52(2) . '1 655' ?
C19a H12a 3.525(15) . . ?
C8a C1a 3.525(2) . . ?
C10b H21ab 3.53(2) . '1 654' ?
C14b H24bb 3.53(2) . '1 655' ?
O1b C16a 3.5289(17) . '2 755' ?
C14b N2a 3.5293(17) . '2 655' ?
C4b H8a 3.530(17) . . ?
C12a H21aa 3.533(18) . . ?
C13b H24bb 3.53(2) . '1 655' ?
C6b O4a 3.539(2) . '1 655' ?
H21bb H12b 3.54(2) . . ?
C18b H21ac 3.543(18) . '1 655' ?
H20aa H9a 3.55(3) . '1 455' ?
C4b O5b 3.5485(16) . . ?
C15b H24bb 3.55(2) . '1 655' ?
C19b O2b 3.5558(16) . '1 455' ?
C14a H24aa 3.556(16) . '1 655' ?
C13b H12a 3.556(16) . '2 656' ?
C15a H24ab 3.560(16) . '1 655' ?
C13a H24ab 3.562(16) . '1 655' ?
O5a H24ab 3.562(16) . . ?
O4a H20ab 3.565(17) . . ?
H2b H8b 3.56(2) . . ?
C24a C15a 3.567(2) . '1 455' ?
C18b H24bb 3.57(2) . '1 655' ?
C10a H21aa 3.574(18) . . ?
H3a H24ac 3.58(2) . . ?
C20b H14a 3.583(16) . . ?
C9b N3a 3.583(2) . '2 655' ?
O1b C24b 3.5838(17) . '1 655' ?
H8b H21ba 3.59(3) . '1 655' ?
C13a N2a 3.5866(17) . . ?
C12a N1a 3.5899(17) . . ?
C8b O5b 3.5903(17) . . ?
C16b H24bb 3.59(2) . '1 655' ?
C8b O1b 3.5919(17) . . ?
C14b N3b 3.5947(19) . . ?
C24a N3a 3.595(2) . . ?
C19b C21b 3.5989(18) . . ?
C20b H16a 3.599(16) . '2 655' ?
H16a H24ac 3.60(2) . '1 655' ?
C17b H24bb 3.60(2) . '1 655' ?
H3b H24ba 3.60(2) . . ?
C13b N2b 3.6035(18) . . ?
C10b H20ab 3.605(16) . '1 654' ?
C24a C14a 3.605(2) . '1 455' ?
H21bb H11b 3.61(3) . . ?
H18a H6a 3.61(2) . . ?
C7b O1b 3.6095(19) . . ?
C2b C23b 3.614(2) . . ?
C9b H21b 3.61(6) . '1 655' ?
N2b H9a 3.61(2) . . ?
H_b H24aa 3.62(2) . '1 655' ?
N1a O5a 3.6201(14) . '1 655' ?
N3b C24b 3.623(2) . . ?
N1a H20aa 3.628(18) . '1 655' ?
N1b C24b 3.6278(17) . '1 655' ?
C14a H24ab 3.629(16) . '1 655' ?
C9b H9a 3.630(18) . '1 554' ?
H14b H21b 3.63(11) . '2 655' ?
N3b H21bb 3.636(15) . '2 655' ?
C23a H21ab 3.64(2) . '2 546' ?
N2b H21ab 3.64(2) . '1 655' ?
C23a C2a 3.644(2) . . ?
C21b O2b 3.6444(19) . '1 455' ?
C1a H8a 3.645(16) . . ?
C24a O5a 3.6469(18) . . ?
O2b H12b 3.649(17) . . ?
C18b C24b 3.649(2) . '1 655' ?
C13a H24aa 3.650(16) . '1 655' ?
O3b C20a 3.6562(17) . '1 655' ?
C23a O3a 3.657(2) . . ?
C18b H24bc 3.66(2) . '1 655' ?
C12b H24ac 3.661(16) . '1 655' ?
C16b H10b 3.662(17) . '2 755' ?
C10a H20ab 3.664(18) . '1 655' ?
C3a C8a 3.665(2) . . ?
C19a C8a 3.6652(18) . . ?
O3b C23b 3.666(2) . . ?
O3b O4a 3.6664(14) . '1 655' ?
C10b C21b 3.675(2) . '1 655' ?
C20b H_a 3.67(2) . . ?
C20a H9a 3.68(2) . '1 455' ?
C15b H21b 3.68(9) . '2 655' ?
C1b N3b 3.680(2) . . ?
C13a H24ac 3.680(17) . '1 655' ?
N3b C14a 3.6805(17) . '2 655' ?
N2b C24b 3.685(2) . . ?
C19b C8b 3.6865(19) . . ?
C12b O2b 3.6897(18) . . ?
C12b H14a 3.690(16) . . ?
C1b N2a 3.691(2) . '2 655' ?
C21b C10a 3.693(2) . '1 554' ?
C18a N3a 3.695(2) . . ?
C20a O2a 3.695(2) . '1 455' ?
N3a C1a 3.696(2) . . ?
C24a N1a 3.6967(18) . '1 455' ?
N3a H21aa 3.699(17) . '2 546' ?
N2b C1a 3.701(2) . '2 656' ?
C12b H9b 3.705(16) . . ?
C11b C21b 3.705(2) . '1 655' ?
C20a H8a 3.705(17) . '1 455' ?
C17b C24b 3.705(2) . '1 655' ?
C20b H6a 3.707(13) . . ?
O5b H12b 3.709(18) . . ?
C13b H24ba 3.713(18) . '1 655' ?
C16a C24a 3.715(2) . '1 655' ?
O5b H24bb 3.72(2) . . ?
O1a O4a 3.7185(15) . '1 655' ?
C3b N3b 3.719(2) . . ?
C18b H15b 3.720(17) . . ?
C3a C20a 3.721(2) . . ?
C9a H20aa 3.72(2) . '1 655' ?
O5b H2b 3.725(13) . . ?
C14a H17a 3.727(16) . . ?
O5b H10a 3.729(17) . '1 554' ?
O5b C24b 3.7289(18) . . ?
C1b C12b 3.729(2) . . ?
O1b H6b 3.729(13) . . ?
C18a H15a 3.733(19) . . ?
C8a H11a 3.735(19) . . ?
C16b H3a 3.735(14) . '2 656' ?
C20b C3b 3.736(2) . . ?
C24a N2a 3.736(2) . . ?
C15b H18b 3.736(18) . . ?
C11a H8a 3.739(17) . . ?
C3a N3a 3.740(2) . . ?
C11b H8b 3.740(18) . . ?
C17b H14b 3.740(17) . . ?
C7b H10b 3.742(17) . . ?
C9b H12b 3.742(17) . . ?
C12a O2a 3.7434(18) . . ?
O1b C15a 3.7453(19) . '2 755' ?
C12a H9a 3.75(2) . . ?
N2b N3a 3.7465(18) . '2 656' ?
C9b C17a 3.748(2) . '2 655' ?
C24a O2a 3.7495(18) . '1 455' ?
C15a H18a 3.750(16) . . ?
C22b H20aa 3.751(17) . '1 655' ?
C17a H14a 3.756(16) . . ?
C9a H12a 3.760(16) . . ?
C18b C1b 3.7600(17) . . ?
C13a H16a 3.763(17) . . ?
C17a H24ac 3.763(16) . '1 655' ?
C8b H11b 3.77(2) . . ?
O5a H2a 3.766(14) . . ?
C21b O1b 3.767(2) . '1 455' ?
N1b H16a 3.768(17) . '2 755' ?
C14a C1a 3.7732(17) . . ?
C10b C21a 3.774(2) . '1 654' ?
C14b H17b 3.78(2) . . ?
C9b C10a 3.777(2) . '1 554' ?
C19b H21ba 3.78(2) . . ?
C7a H10a 3.778(17) . . ?
O2a H2a 3.779(14) . . ?
C13b H16b 3.780(16) . . ?
O2a H6a 3.781(12) . . ?
O4a H8a 3.781(16) . . ?
C9b H17a 3.786(17) . '2 655' ?
N1b O5b 3.7878(15) . '1 655' ?
O1b H2b 3.789(14) . . ?
C8b C17a 3.790(2) . '2 655' ?
C20a N1a 3.790(2) . '1 455' ?
C6b C17b 3.790(2) . . ?
C2b C11b 3.791(2) . . ?
C22b H1a 3.793(14) . '2 656' ?
C2a C9a 3.794(2) . . ?
C9a C20a 3.795(2) . '1 655' ?
C6a C15a 3.795(2) . . ?
C12a H21ac 3.80(2) . . ?
C22b H24bc 3.80(2) . . ?
C9b C21b 3.798(2) . '1 655' ?
O1a H24ac 3.801(17) . '1 655' ?
C13b H24bc 3.80(2) . '1 655' ?
O5b H_b 3.802(15) . . ?
O4b C14a 3.803(2) . . ?
N1a H12a 3.806(16) . . ?
C22a C1a 3.8060(17) . . ?
O4b O2b 3.8074(15) . '1 455' ?
C21b H17a 3.808(17) . '2 655' ?
C13a C24a 3.813(2) . '1 655' ?
O5a H_a 3.814(19) . . ?
O4b H24aa 3.815(16) . '1 655' ?
C10a H21ac 3.82(2) . . ?
N2b H20aa 3.817(17) . '1 655' ?
N2b C12a 3.817(2) . '2 656' ?
C3b H15a 3.817(18) . '2 655' ?
N3b N2a 3.8193(18) . '2 655' ?
C6b C15b 3.820(2) . . ?
C20a H3a 3.821(15) . . ?
C3a N1a 3.8220(17) . . ?
C1b C22b 3.8231(17) . . ?
C2b C9b 3.8241(18) . . ?
C7a H21aa 3.824(18) . . ?
C11a C2a 3.8245(17) . . ?
C19b C1b 3.825(2) . . ?
C8a C20a 3.826(2) . '1 655' ?
C12b N1b 3.828(2) . . ?
C19a C1a 3.8292(19) . . ?
C10b H9a 3.831(19) . '1 554' ?
C6a C17a 3.831(2) . . ?
O4b C2a 3.8326(16) . . ?
C3b N1b 3.8332(17) . . ?
C13a N3a 3.834(2) . . ?
C21b H21aa 3.834(18) . '1 554' ?
C23b H24bc 3.83(2) . . ?
C12b C21b 3.835(2) . '1 655' ?
O1b C22a 3.835(2) . '2 655' ?
O2a H20aa 3.835(17) . '1 655' ?
C9b C21a 3.837(2) . '1 654' ?
C13b N3b 3.8376(18) . . ?
C22b C14b 3.838(2) . . ?
C7b H21bb 3.838(16) . . ?
C23b C11a 3.839(2) . '2 656' ?
C1b H_b 3.840(17) . . ?
C20b H3b 3.840(14) . . ?
C5a N1a 3.8401(16) . . ?
C3a C22a 3.8406(19) . . ?
C15b C11a 3.841(2) . '2 656' ?
C22b C3b 3.8422(19) . . ?
C19a H24ac 3.843(17) . . ?
C1a H_a 3.85(2) . . ?
C7a H20ab 3.846(18) . '1 655' ?
C9b C18a 3.846(2) . '2 655' ?
C20b N2a 3.848(2) . . ?
N1b H21bc 3.848(16) . '1 655' ?
C8b H10a 3.849(17) . '1 554' ?
N3a H17a 3.850(17) . '1 455' ?
C12b H24aa 3.850(15) . '1 655' ?
C23a H24aa 3.851(16) . . ?
C19a H8a 3.851(17) . . ?
C21b H15b 3.852(16) . '2 645' ?
O4b N1a 3.8524(17) . . ?
C11b C15b 3.854(2) . '2 745' ?
C22a H24aa 3.854(16) . . ?
C20b H11a 3.854(19) . '1 554' ?
C12b H3b 3.854(14) . . ?
C5b N1b 3.8553(17) . . ?
C9a H21aa 3.856(18) . . ?
O1b H3b 3.856(14) . '1 655' ?
C8a O4a 3.8630(16) . . ?
C18b O4a 3.864(2) . '1 655' ?
O2b H24ba 3.865(17) . '1 655' ?
O5b H8b 3.866(17) . . ?
N3b H24ba 3.866(18) . . ?
C3a H8a 3.867(16) . . ?
C11b H2b 3.871(13) . . ?
C13b H11a 3.872(18) . '2 656' ?
C17b O5a 3.873(2) . '2 656' ?
C19b H16a 3.874(16) . '2 655' ?
C9a H2a 3.874(13) . . ?
N1b N2a 3.877(2) . '2 655' ?
O2a H12a 3.879(16) . . ?
O4b C1a 3.8794(18) . . ?
C9a C17a 3.881(2) . '2 656' ?
C15a H24aa 3.882(16) . '1 655' ?
C18b N1b 3.8840(17) . . ?
C15a H6a 3.884(14) . . ?
C21b C11a 3.885(2) . '1 554' ?
C7a C6a 3.8855(18) . . ?
O4a H21aa 3.886(18) . . ?
N3a H24ac 3.887(16) . . ?
N1b O4a 3.8898(16) . '1 655' ?
C13b C24b 3.890(2) . '1 655' ?
C5a C19a 3.890(2) . . ?
C21b N1b 3.892(2) . '1 455' ?
C19b C5b 3.892(2) . . ?
C19b O3a 3.8928(18) . . ?
C21b C16a 3.893(3) . '2 655' ?
C10b C9a 3.894(2) . '1 554' ?
C24b H2a 3.897(14) . . ?
C19b H20b 3.897(18) . . ?
C19b H2a 3.899(14) . . ?
C15b C12a 3.900(2) . '2 656' ?
O4a H24ab 3.903(17) . . ?
C24a C17a 3.903(2) . '1 455' ?
C15b H21aa 3.903(17) . '2 656' ?
C2b C13b 3.904(2) . . ?
C14b C11a 3.906(2) . '2 656' ?
C7b C6b 3.9087(18) . . ?
C2b H_a 3.91(2) . '1 655' ?
C14a N1a 3.9090(17) . . ?
C19b H_a 3.91(2) . . ?
C8b C16a 3.910(2) . '2 655' ?
C11b H14a 3.910(16) . . ?
C1b H12b 3.910(17) . . ?
C24a H15a 3.912(18) . '1 455' ?
C16b C20a 3.912(2) . '2 656' ?
C2a C24a 3.9122(19) . . ?
C13a C2a 3.913(2) . . ?
C2b C24b 3.914(2) . . ?
C7b C4b 3.9153(19) . . ?
C23b H12a 3.916(15) . '2 656' ?
C9b H18a 3.918(15) . '2 655' ?
C19b H24ba 3.918(18) . . ?
C11b N3b 3.923(2) . '2 645' ?
C24b H18b 3.927(18) . '1 455' ?
C10b C15b 3.931(2) . '2 745' ?
C7a C4a 3.9310(17) . . ?
C3a H20aa 3.932(18) . . ?
O2a H3a 3.934(15) . '1 655' ?
C18a O1a 3.935(2) . . ?
C17b H6b 3.938(13) . . ?
O3b H20ab 3.941(16) . '1 655' ?
C22a C18a 3.942(2) . . ?
C7b H21b 3.94(5) . '1 655' ?
C19b H14a 3.944(16) . . ?
C11a H21ac 3.95(2) . . ?
C8a H1a 3.947(15) . . ?
C24a H14a 3.947(16) . '1 455' ?
C6b C24b 3.9473(19) . . ?
C6a C24a 3.9490(19) . . ?
C15b H24ba 3.953(17) . '1 655' ?
C9a H18a 3.954(15) . '2 656' ?
O4a H21ab 3.96(2) . . ?
C14a O1a 3.9555(18) . . ?
C8b C18a 3.956(2) . '2 655' ?
C22b H8a 3.958(17) . . ?
C13b C4b 3.959(2) . . ?
C8a O2a 3.959(2) . . ?
C8b C21b 3.960(2) . '1 655' ?
C6b H20aa 3.960(18) . '1 655' ?
N2b H8a 3.961(17) . . ?
C12b H_a 3.963(18) . '1 655' ?
C24a C18a 3.963(2) . '1 455' ?
C19b H8b 3.964(17) . . ?
C8a H21aa 3.965(18) . . ?
O2b H2a 3.966(13) . '1 655' ?
O3b N1a 3.966(2) . . ?
O4b H24bb 3.97(2) . . ?
N2b H17b 3.97(2) . '1 455' ?
C18a H24ac 3.968(17) . '1 655' ?
C20b C12b 3.969(2) . . ?
C8b O2b 3.9708(16) . . ?
C3b H21bc 3.971(16) . . ?
C13a C4a 3.974(2) . . ?
C7b C21b 3.975(2) . '1 655' ?
C7b H6b 3.977(12) . . ?
O4b C13a 3.980(2) . . ?
C19a H21ab 3.98(2) . . ?
C1b H18b 3.987(16) . . ?
C3b H16a 3.987(16) . '2 655' ?
C24b H17b 3.99(2) . '1 455' ?
C10b H21bb 3.991(17) . . ?
C16b C24b 3.991(2) . '1 655' ?
C9b C23a 3.995(2) . '2 655' ?
C8b H21b 4.00(7) . '1 655' ?
C16b C12a 3.998(2) . '2 656' ?
C7a C21a 3.998(2) . . ?
C9a H21ab 4.00(2) . '1 655' ?
C17a C10a 4.003(3) . '2 646' ?
C19a O2a 4.0058(19) . '1 455' ?
C13b H2b 4.006(14) . . ?
N1b O3a 4.006(2) . '1 655' ?
C9b C9a 4.007(2) . '1 554' ?
C12a C21a 4.007(3) . . ?
O1a H18a 4.008(15) . . ?
C3b H21bb 4.008(15) . . ?
C16b H21aa 4.009(17) . '2 656' ?
C1a H14a 4.012(15) . . ?
C22b C12a 4.015(2) . '2 656' ?
O5b O3a 4.0191(15) . . ?
C7a H6a 4.020(13) . . ?
C4b H20aa 4.020(18) . '1 655' ?
C9b H20b 4.03(2) . '1 655' ?
C15b H20ab 4.031(17) . '2 656' ?
N2b C18a 4.0311(19) . '2 656' ?
C21b H10b 4.031(17) . '1 455' ?
C12b O3a 4.0340(16) . '1 655' ?
C14b H11b 4.04(2) . '2 755' ?
C14b H21b 4.04(11) . '2 655' ?
C13a H2a 4.040(14) . . ?
C18b O2b 4.0493(19) . . ?
C20b C22a 4.054(2) . . ?
N2b N1a 4.059(2) . '2 656' ?
O2b C19a 4.0591(18) . '1 655' ?
C8a C21a 4.060(2) . . ?
C20b O1b 4.061(2) . '1 455' ?
C2b O4a 4.0610(16) . '1 655' ?
C1b O4a 4.0628(17) . '1 655' ?
C19b O1a 4.0684(17) . . ?
C3b C15a 4.069(2) . '2 655' ?
C15b O5a 4.0695(18) . '2 656' ?
C20b N1b 4.070(2) . '1 455' ?
O2b C4a 4.070(2) . '1 655' ?
C19b O1b 4.073(2) . '1 455' ?
C11a C21a 4.083(3) . . ?
C14b C12a 4.085(2) . '2 656' ?
C23b C15a 4.0859(18) . '2 655' ?
C11b O5b 4.0891(18) . . ?
O5b C15a 4.091(2) . '2 655' ?
C8b N3a 4.103(2) . '2 655' ?
C8a O5a 4.1072(17) . . ?
C21b O4b 4.1079(17) . . ?
C11b C10a 4.115(2) . '1 554' ?
O5b C17a 4.122(2) . '2 655' ?
C4b O1a 4.122(2) . . ?
C13b O4a 4.128(2) . '1 655' ?
C23a C14a 4.132(2) . . ?
C14b O2b 4.133(2) . . ?
C7b C20b 4.137(2) . . ?
C17a O2a 4.140(2) . . ?
C19b C11b 4.144(2) . . ?
C15b O1b 4.149(2) . . ?
C9a C21a 4.151(2) . . ?
C19a N1a 4.1526(17) . '1 455' ?
C11a O5a 4.1548(16) . . ?
N2b C23a 4.1591(18) . '2 656' ?
C8b N2a 4.161(2) . '2 655' ?
C3b C16a 4.1610(19) . '2 655' ?
C10a C21a 4.161(2) . . ?
C14b C24b 4.167(2) . '1 655' ?
C8b C23a 4.169(2) . '2 655' ?
C18b C23b 4.1716(18) . . ?
C20b C10a 4.175(2) . '1 554' ?
C17a N3a 4.176(2) . '1 655' ?
C8b C15a 4.177(2) . '2 655' ?
C21b O3a 4.1781(18) . . ?
O3b C2a 4.1837(18) . . ?
C10b C20a 4.185(2) . '1 654' ?
C23b N2a 4.1905(18) . '2 655' ?
O5a O3a 4.1938(12) . . ?
O4b C5a 4.198(2) . . ?
C12b C24a 4.200(2) . '1 655' ?
O3b C13b 4.2016(19) . . ?
C22b O2a 4.205(2) . '2 656' ?
C9b O5b 4.2053(17) . . ?
C15b C24b 4.208(2) . '1 655' ?
O3b O5b 4.2161(12) . . ?
C19b N1b 4.2235(18) . '1 455' ?
C8b C22a 4.224(2) . '2 655' ?
C18b C21a 4.227(2) . '1 655' ?
C13a O3a 4.2295(19) . . ?
C11b C20b 4.232(2) . . ?
C17b N3a 4.237(2) . '2 656' ?
C23b C12a 4.242(2) . '2 656' ?
C8b C13a 4.245(2) . '2 655' ?
C10b C11a 4.251(2) . '1 554' ?
C16a N3a 4.2593(19) . '1 655' ?
C21b C17a 4.264(2) . '2 655' ?
C17b C12a 4.266(2) . '2 656' ?
C7a C20a 4.268(2) . . ?
N3b C10a 4.268(2) . '2 656' ?
C22a C15a 4.270(2) . . ?
O4b C4a 4.2703(18) . . ?
C18b N3a 4.2704(18) . '2 656' ?
N3b C12a 4.2707(19) . '2 656' ?
C22b C17b 4.272(2) . . ?
O3b C19a 4.2730(17) . '1 655' ?
C3b O2b 4.2810(16) . . ?
C12a C20a 4.285(2) . . ?
C15a N2a 4.289(2) . . ?
C2a C22a 4.2891(18) . . ?
C15b N2a 4.2908(18) . '2 655' ?
C12a O1a 4.2919(16) . . ?
C20b C16a 4.295(2) . '2 655' ?
C17a N1a 4.296(2) . . ?
C2b C22b 4.298(2) . . ?
C6b C16b 4.305(2) . . ?
C10b C2b 4.305(2) . . ?
C9b C16a 4.305(2) . '2 655' ?
C2a C10a 4.3060(18) . . ?
N3b N2b 4.3070(18) . . ?
O3b C7b 4.3093(15) . . ?
C3a O1a 4.3146(16) . . ?
N3a N2a 4.317(2) . . ?
C3a O1a 4.3177(16) . '1 455' ?
O3b C7a 4.3178(18) . . ?
C19b C16a 4.321(2) . '2 655' ?
O1a C4a 4.3210(15) . '1 655' ?
C6a C16a 4.324(2) . . ?
C23a C16a 4.329(2) . '1 455' ?
C17b N2b 4.329(2) . . ?
C7a O3a 4.3315(14) . . ?
C12a O4a 4.3352(17) . . ?
N2b C21a 4.335(3) . '1 655' ?
C23b N1b 4.3355(19) . . ?
O3b O5a 4.3369(15) . '1 655' ?
C9a C18a 4.341(2) . '2 656' ?
C5a O1a 4.3409(16) . . ?
C8b C14a 4.343(2) . '2 655' ?
C23a N1a 4.3442(19) . . ?
C4b O2b 4.3464(16) . '1 455' ?
C3b O2b 4.3465(16) . '1 455' ?
C3b O1b 4.3493(17) . '1 455' ?
C12b C14a 4.352(2) . . ?
C19b C6b 4.3525(19) . . ?
C11b O4b 4.3526(17) . . ?
O3b C9a 4.3552(18) . . ?
C13b C12a 4.356(2) . '2 656' ?
C24a C1a 4.3574(18) . . ?
O4b C22a 4.359(2) . . ?
C6a C19a 4.361(2) . . ?
C2b N3b 4.363(2) . . ?
C3a C21a 4.366(2) . . ?
C9a O1a 4.3677(19) . . ?
C1b C24b 4.371(2) . . ?
N1a C4a 4.3723(15) . . ?
C17b C3a 4.375(2) . '2 656' ?
C5b O4b 4.375(2) . . ?
C9a N1a 4.380(2) . . ?
C18b O1b 4.3818(16) . . ?
C16b C11a 4.385(2) . '2 656' ?
C16b N1a 4.3870(17) . '2 756' ?
C17a C1a 4.388(2) . . ?
C4b N1b 4.3878(17) . . ?
C20b C11a 4.393(2) . '1 554' ?
C5a O4a 4.396(2) . . ?
C2a N3a 4.398(2) . . ?
C5b O2b 4.3983(18) . . ?
C3a O2a 4.3998(17) . '1 455' ?
C23b C15b 4.402(2) . . ?
C15b N1b 4.404(2) . . ?
C21b N2a 4.409(3) . . ?
C16b C19a 4.416(2) . '2 656' ?
C9a C21a 4.418(3) . '1 655' ?
C5a C7a 4.419(2) . . ?
C7b C5b 4.422(2) . . ?
C22b C11a 4.422(3) . '2 656' ?
C1b C15b 4.423(2) . . ?
C19b C23b 4.426(2) . . ?
C23a C19a 4.431(2) . . ?
C13b C3b 4.4307(19) . . ?
C18b C12a 4.433(2) . '2 656' ?
C23b C14a 4.4358(17) . '2 655' ?

_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?

_geom_special_details            ?


_cell_special_details            
;      ?
;

_exptl_special_details           
;      ?
;

_diffrn_special_details          
;      ?
;

_chemical_compound_source        ?
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_analytical     ?
_chemical_formula_structural     ?

_exptl_crystal_F_000             912

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              -16
_reflns_limit_l_max              15
_reflns_number_observed          ?
_reflns_d_resolution_high        .835
_reflns_d_resolution_low         9.61

_diffrn_reflns_av_sigmaI/netI    .012
_diffrn_reflns_theta_min         4.59
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      120
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'Bruker APEX-II CCD'

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .027
_refine_ls_wR_factor_all         .029
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_shift/su_mean         .
_database_code_depnum_ccdc_archive 'CCDC 990847'
