#######################################################################
#
#                 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_12181a

_audit_creation_date             2014-04-02T18:16:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H42 N2 O6'
_chemical_formula_sum            'C38 H42 N2 O6'
_chemical_formula_weight         622.74
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   7.12371(10)
_cell_length_b                   11.92092(16)
_cell_length_c                   38.3027(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3252.71(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    8507
_cell_measurement_theta_min      3.857
_cell_measurement_theta_max      66.854

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.69
_exptl_absorpt_correction_type   multi-scan

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_number            15503
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.88
_diffrn_reflns_theta_max         66.95
_diffrn_reflns_theta_full        66.95
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             5731
_reflns_number_gt                5412
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0409P)²+0.5520P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5731
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(14)
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.044

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
N1 N 0.9343(2) 0.07182(11) 0.89006(4) 0.0199(3) Uani 1 1 d . . .
N2 N 0.2628(2) 0.78370(11) 0.86430(4) 0.0206(3) Uani 1 1 d . . .
O1 O 0.37054(18) 0.49953(10) 0.72183(3) 0.0270(3) Uani 1 1 d . . .
O2 O 0.45301(16) 0.36702(10) 0.77721(3) 0.0217(3) Uani 1 1 d . . .
O3 O 0.42234(15) 0.45094(9) 0.84497(3) 0.0166(2) Uani 1 1 d . . .
O4 O 0.74542(17) 0.52721(9) 0.80899(3) 0.0219(3) Uani 1 1 d . . .
O5 O 0.23564(17) 0.47258(10) 0.99262(3) 0.0245(3) Uani 1 1 d . . .
O6 O -0.00372(17) 0.60693(10) 1.02174(3) 0.0225(3) Uani 1 1 d . . .
C2 C 0.7883(2) 0.15297(13) 0.90015(4) 0.0178(4) Uani 1 1 d . . .
H2A H 0.668 0.1131 0.9007 0.021 Uiso 1 1 calc R . .
C3 C 0.6071(2) 0.30635(13) 0.86919(4) 0.0149(3) Uani 1 1 d . . .
H3A H 0.503 0.2867 0.8825 0.018 Uiso 1 1 calc R . .
C4 C 0.5945(2) 0.39562(13) 0.84616(4) 0.0154(3) Uani 1 1 d . . .
C5 C 0.7542(2) 0.42901(13) 0.82759(4) 0.0164(3) Uani 1 1 d . . .
C6 C 0.9151(2) 0.36461(13) 0.82986(4) 0.0174(3) Uani 1 1 d . . .
H6A H 1.0184 0.3836 0.8162 0.021 Uiso 1 1 calc R . .
C7 C 1.1046(2) 0.20226(14) 0.85252(4) 0.0203(4) Uani 1 1 d . . .
H7A H 1.2125 0.2519 0.8522 0.024 Uiso 1 1 calc R . .
H7B H 1.1093 0.1564 0.8316 0.024 Uiso 1 1 calc R . .
C8 C 1.1162(2) 0.12666(14) 0.88445(4) 0.0215(4) Uani 1 1 d . . .
H8A H 1.2128 0.0704 0.881 0.026 Uiso 1 1 calc R . .
H8B H 1.1492 0.1708 0.9048 0.026 Uiso 1 1 calc R . .
C9 C 0.9271(2) 0.27182(13) 0.85202(4) 0.0171(3) Uani 1 1 d . . .
C10 C 0.7741(2) 0.24494(12) 0.87283(4) 0.0155(3) Uani 1 1 d . . .
C11 C 0.9503(3) -0.02110(15) 0.91471(5) 0.0291(4) Uani 1 1 d . . .
H11A H 1.0472 -0.0715 0.9071 0.044 Uiso 1 1 calc R . .
H11B H 0.833 -0.0605 0.9159 0.044 Uiso 1 1 calc R . .
H11C H 0.9814 0.0076 0.9374 0.044 Uiso 1 1 calc R . .
C12 C 0.8212(2) 0.20440(15) 0.93687(4) 0.0223(4) Uani 1 1 d . . .
H12A H 0.8425 0.1438 0.9533 0.027 Uiso 1 1 calc R . .
H12B H 0.9346 0.2494 0.9361 0.027 Uiso 1 1 calc R . .
C13 C 0.6641(2) 0.27604(14) 0.95039(4) 0.0179(3) Uani 1 1 d . . .
C14 C 0.4909(2) 0.22867(14) 0.95908(4) 0.0195(4) Uani 1 1 d . . .
H14A H 0.4722 0.1521 0.956 0.023 Uiso 1 1 calc R . .
C15 C 0.3463(2) 0.29447(14) 0.97218(4) 0.0195(4) Uani 1 1 d . . .
H15A H 0.2302 0.2629 0.9773 0.023 Uiso 1 1 calc R . .
C16 C 0.3775(2) 0.40760(14) 0.97749(4) 0.0194(4) Uani 1 1 d . . .
C17 C 0.5477(2) 0.45639(14) 0.96932(4) 0.0215(4) Uani 1 1 d . . .
H17A H 0.567 0.5325 0.9732 0.026 Uiso 1 1 calc R . .
C18 C 0.6892(2) 0.39085(14) 0.95534(4) 0.0210(4) Uani 1 1 d . . .
H18A H 0.8027 0.4239 0.9492 0.025 Uiso 1 1 calc R . .
C19 C 0.1386(2) 0.54253(13) 0.97027(4) 0.0171(3) Uani 1 1 d . . .
C20 C 0.0078(2) 0.61445(13) 0.98615(4) 0.0180(3) Uani 1 1 d . . .
C21 C -0.0978(2) 0.68490(13) 0.96524(4) 0.0191(3) Uani 1 1 d . . .
H21A H -0.1846 0.7333 0.9753 0.023 Uiso 1 1 calc R . .
C22 C -0.0745(2) 0.68356(13) 0.92893(4) 0.0195(4) Uani 1 1 d . . .
H22A H -0.1478 0.7306 0.9152 0.023 Uiso 1 1 calc R . .
C23 C 0.0556(2) 0.61358(13) 0.91313(4) 0.0170(3) Uani 1 1 d . . .
C24 C 0.1616(2) 0.54231(13) 0.93447(4) 0.0175(3) Uani 1 1 d . . .
H24A H 0.2488 0.4941 0.9244 0.021 Uiso 1 1 calc R . .
C25 C -0.1422(3) 0.67402(16) 1.03850(5) 0.0294(4) Uani 1 1 d . . .
H25A H -0.137 0.6618 1.0633 0.044 Uiso 1 1 calc R . .
H25B H -0.2643 0.6538 1.03 0.044 Uiso 1 1 calc R . .
H25C H -0.1188 0.7517 1.0336 0.044 Uiso 1 1 calc R . .
C26 C 0.0833(2) 0.60683(13) 0.87418(4) 0.0180(3) Uani 1 1 d . . .
H26A H -0.0222 0.6432 0.8628 0.022 Uiso 1 1 calc R . .
H26B H 0.0818 0.5285 0.8673 0.022 Uiso 1 1 calc R . .
C27 C 0.2666(2) 0.66062(12) 0.86054(4) 0.0171(3) Uani 1 1 d . . .
H27A H 0.3702 0.6321 0.8748 0.02 Uiso 1 1 calc R . .
C28 C 0.1381(3) 0.83478(14) 0.83836(4) 0.0243(4) Uani 1 1 d . . .
H28A H 0.1358 0.9153 0.8421 0.029 Uiso 1 1 calc R . .
H28B H 0.0117 0.8068 0.8421 0.029 Uiso 1 1 calc R . .
C29 C 0.1947(3) 0.81177(14) 0.80045(5) 0.0244(4) Uani 1 1 d . . .
H29A H 0.0888 0.8275 0.7853 0.029 Uiso 1 1 calc R . .
H29B H 0.296 0.862 0.794 0.029 Uiso 1 1 calc R . .
C30 C 0.2574(2) 0.69160(14) 0.79483(4) 0.0188(3) Uani 1 1 d . . .
C31 C 0.3010(2) 0.62318(13) 0.82296(4) 0.0161(3) Uani 1 1 d . . .
C32 C 0.3717(2) 0.51570(13) 0.81613(4) 0.0159(3) Uani 1 1 d . . .
C33 C 0.3848(2) 0.47360(13) 0.78251(4) 0.0170(3) Uani 1 1 d . . .
C34 C 0.3422(2) 0.54475(14) 0.75437(4) 0.0193(4) Uani 1 1 d . . .
C35 C 0.2802(2) 0.65293(14) 0.76061(4) 0.0195(4) Uani 1 1 d . . .
H35A H 0.2535 0.7002 0.7419 0.023 Uiso 1 1 calc R . .
C36 C 0.4528(3) 0.82981(15) 0.86237(5) 0.0277(4) Uani 1 1 d . . .
H36A H 0.4478 0.9098 0.865 0.042 Uiso 1 1 calc R . .
H36B H 0.5072 0.8116 0.8401 0.042 Uiso 1 1 calc R . .
H36C H 0.5282 0.7982 0.8807 0.042 Uiso 1 1 calc R . .
C37 C 0.3087(3) 0.56566(18) 0.69287(5) 0.0387(5) Uani 1 1 d . . .
H37A H 0.3354 0.5267 0.6715 0.058 Uiso 1 1 calc R . .
H37B H 0.3733 0.6363 0.693 0.058 Uiso 1 1 calc R . .
H37C H 0.176 0.5784 0.6947 0.058 Uiso 1 1 calc R . .
C38 C 0.3234(3) 0.29119(15) 0.76138(5) 0.0258(4) Uani 1 1 d . . .
H38A H 0.3815 0.219 0.7587 0.039 Uiso 1 1 calc R . .
H38B H 0.2874 0.3193 0.7389 0.039 Uiso 1 1 calc R . .
H38C H 0.2141 0.2843 0.7759 0.039 Uiso 1 1 calc R . .
C39 C 0.8506(3) 0.53087(17) 0.77761(5) 0.0314(4) Uani 1 1 d . . .
H39A H 0.8349 0.6028 0.7668 0.047 Uiso 1 1 calc R . .
H39B H 0.8072 0.4732 0.7621 0.047 Uiso 1 1 calc R . .
H39C H 0.981 0.519 0.7828 0.047 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.472(2) . ?
N1 C8 1.467(2) . ?
N1 C11 1.460(2) . ?
N2 C27 1.475(2) . ?
N2 C28 1.465(2) . ?
N2 C36 1.463(2) . ?
O1 C34 1.3730(19) . ?
O1 C37 1.430(2) . ?
O2 C33 1.375(2) . ?
O2 C38 1.427(2) . ?
O3 C4 1.3931(19) . ?
O3 C32 1.3951(19) . ?
O4 C5 1.3717(19) . ?
O4 C39 1.417(2) . ?
O5 C16 1.399(2) . ?
O5 C19 1.3806(19) . ?
O6 C20 1.368(2) . ?
O6 C25 1.423(2) . ?
C2 H2A 0.98 . ?
C2 C10 1.519(2) . ?
C2 C12 1.552(2) . ?
C3 H3A 0.93 . ?
C3 C4 1.385(2) . ?
C3 C10 1.403(2) . ?
C4 C5 1.400(2) . ?
C5 C6 1.382(2) . ?
C6 H6A 0.93 . ?
C6 C9 1.397(2) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C7 C8 1.521(2) . ?
C7 C9 1.512(2) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 C10 1.388(2) . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C12 C13 1.500(2) . ?
C13 C14 1.397(2) . ?
C13 C18 1.393(2) . ?
C14 H14A 0.93 . ?
C14 C15 1.388(2) . ?
C15 H15A 0.93 . ?
C15 C16 1.382(2) . ?
C16 C17 1.381(2) . ?
C17 H17A 0.93 . ?
C17 C18 1.383(2) . ?
C18 H18A 0.93 . ?
C19 C20 1.405(2) . ?
C19 C24 1.381(2) . ?
C20 C21 1.383(2) . ?
C21 H21A 0.93 . ?
C21 C22 1.401(2) . ?
C22 H22A 0.93 . ?
C22 C23 1.386(2) . ?
C23 C24 1.400(2) . ?
C23 C26 1.507(2) . ?
C24 H24A 0.93 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C26 C27 1.545(2) . ?
C27 H27A 0.98 . ?
C27 C31 1.527(2) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C28 C29 1.532(2) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C29 C30 1.516(2) . ?
C30 C31 1.387(2) . ?
C30 C35 1.399(2) . ?
C31 C32 1.401(2) . ?
C32 C33 1.385(2) . ?
C33 C34 1.405(2) . ?
C34 C35 1.384(2) . ?
C35 H35A 0.93 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 H37A 0.96 . ?
C37 H37B 0.96 . ?
C37 H37C 0.96 . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 C2 111.69(13) . . ?
C11 N1 C2 112.58(13) . . ?
C11 N1 C8 111.35(14) . . ?
C28 N2 C27 111.00(13) . . ?
C36 N2 C27 110.62(14) . . ?
C36 N2 C28 111.75(14) . . ?
C34 O1 C37 116.25(13) . . ?
C33 O2 C38 114.79(13) . . ?
C4 O3 C32 121.03(12) . . ?
C5 O4 C39 116.26(13) . . ?
C19 O5 C16 116.05(12) . . ?
C20 O6 C25 117.02(13) . . ?
N1 C2 H2A 107.8 . . ?
N1 C2 C10 109.92(13) . . ?
N1 C2 C12 113.01(13) . . ?
C10 C2 H2A 107.8 . . ?
C10 C2 C12 110.44(13) . . ?
C12 C2 H2A 107.8 . . ?
C4 C3 H3A 119.4 . . ?
C4 C3 C10 121.28(15) . . ?
C10 C3 H3A 119.4 . . ?
O3 C4 C5 124.36(13) . . ?
C3 C4 O3 116.23(14) . . ?
C3 C4 C5 119.28(14) . . ?
O4 C5 C4 117.99(14) . . ?
O4 C5 C6 123.00(15) . . ?
C6 C5 C4 118.95(14) . . ?
C5 C6 H6A 119 . . ?
C5 C6 C9 121.94(15) . . ?
C9 C6 H6A 119 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C9 C7 H7A 109.1 . . ?
C9 C7 H7B 109.1 . . ?
C9 C7 C8 112.34(14) . . ?
N1 C8 C7 109.51(13) . . ?
N1 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C6 C9 C7 119.55(15) . . ?
C10 C9 C6 118.91(15) . . ?
C10 C9 C7 121.53(14) . . ?
C3 C10 C2 120.10(14) . . ?
C9 C10 C2 120.64(14) . . ?
C9 C10 C3 119.22(14) . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C12 H12A 108.5 . . ?
C2 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C2 115.16(14) . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C14 C13 C12 120.74(15) . . ?
C18 C13 C12 120.69(15) . . ?
C18 C13 C14 118.56(15) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 C13 120.85(16) . . ?
C15 C14 H14A 119.6 . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 C14 119.04(16) . . ?
C16 C15 H15A 120.5 . . ?
C15 C16 O5 119.03(15) . . ?
C17 C16 O5 119.68(14) . . ?
C17 C16 C15 121.25(15) . . ?
C16 C17 H17A 120.3 . . ?
C16 C17 C18 119.33(15) . . ?
C18 C17 H17A 120.3 . . ?
C13 C18 H18A 119.5 . . ?
C17 C18 C13 120.93(16) . . ?
C17 C18 H18A 119.5 . . ?
O5 C19 C20 115.61(14) . . ?
O5 C19 C24 123.73(14) . . ?
C24 C19 C20 120.65(15) . . ?
O6 C20 C19 115.54(14) . . ?
O6 C20 C21 125.73(15) . . ?
C21 C20 C19 118.73(15) . . ?
C20 C21 H21A 119.9 . . ?
C20 C21 C22 120.24(15) . . ?
C22 C21 H21A 119.9 . . ?
C21 C22 H22A 119.3 . . ?
C23 C22 C21 121.31(15) . . ?
C23 C22 H22A 119.3 . . ?
C22 C23 C24 118.10(15) . . ?
C22 C23 C26 123.51(15) . . ?
C24 C23 C26 118.35(14) . . ?
C19 C24 C23 120.96(15) . . ?
C19 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 108.5 . . ?
C23 C26 H26B 108.5 . . ?
C23 C26 C27 115.02(13) . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
N2 C27 C26 111.38(14) . . ?
N2 C27 H27A 107.7 . . ?
N2 C27 C31 112.69(13) . . ?
C26 C27 H27A 107.7 . . ?
C31 C27 C26 109.45(13) . . ?
C31 C27 H27A 107.7 . . ?
N2 C28 H28A 108.7 . . ?
N2 C28 H28B 108.7 . . ?
N2 C28 C29 114.12(14) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 112.44(14) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C31 C30 C29 120.75(15) . . ?
C31 C30 C35 120.56(15) . . ?
C35 C30 C29 118.61(14) . . ?
C30 C31 C27 121.65(14) . . ?
C30 C31 C32 118.23(15) . . ?
C32 C31 C27 120.07(14) . . ?
O3 C32 C31 116.81(14) . . ?
C33 C32 O3 121.21(14) . . ?
C33 C32 C31 121.94(14) . . ?
O2 C33 C32 119.71(14) . . ?
O2 C33 C34 121.41(14) . . ?
C32 C33 C34 118.68(14) . . ?
O1 C34 C33 115.31(14) . . ?
O1 C34 C35 124.71(15) . . ?
C35 C34 C33 119.97(15) . . ?
C30 C35 H35A 119.8 . . ?
C34 C35 C30 120.38(15) . . ?
C34 C35 H35A 119.8 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C38 H38A 109.5 . . ?
O2 C38 H38B 109.5 . . ?
O2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C10 C3 156.26(14) . . . . ?
N1 C2 C10 C9 -25.9(2) . . . . ?
N1 C2 C12 C13 -172.38(14) . . . . ?
N2 C27 C31 C30 -24.3(2) . . . . ?
N2 C27 C31 C32 158.18(15) . . . . ?
N2 C28 C29 C30 41.6(2) . . . . ?
O1 C34 C35 C30 -179.36(16) . . . . ?
O2 C33 C34 O1 1.0(2) . . . . ?
O2 C33 C34 C35 -177.68(15) . . . . ?
O3 C4 C5 O4 5.0(2) . . . . ?
O3 C4 C5 C6 -177.51(14) . . . . ?
O3 C32 C33 O2 -1.5(2) . . . . ?
O3 C32 C33 C34 -176.39(15) . . . . ?
O4 C5 C6 C9 172.71(14) . . . . ?
O5 C16 C17 C18 178.05(14) . . . . ?
O5 C19 C20 O6 1.1(2) . . . . ?
O5 C19 C20 C21 -178.42(14) . . . . ?
O5 C19 C24 C23 178.45(15) . . . . ?
O6 C20 C21 C22 -179.10(16) . . . . ?
C2 N1 C8 C7 -67.17(17) . . . . ?
C2 C12 C13 C14 67.8(2) . . . . ?
C2 C12 C13 C18 -113.78(17) . . . . ?
C3 C4 C5 O4 -170.55(14) . . . . ?
C3 C4 C5 C6 6.9(2) . . . . ?
C4 O3 C32 C31 -131.89(15) . . . . ?
C4 O3 C32 C33 50.4(2) . . . . ?
C4 C3 C10 C2 175.55(14) . . . . ?
C4 C3 C10 C9 -2.3(2) . . . . ?
C4 C5 C6 C9 -4.6(2) . . . . ?
C5 C6 C9 C7 177.98(15) . . . . ?
C5 C6 C9 C10 -1.2(2) . . . . ?
C6 C9 C10 C2 -173.19(14) . . . . ?
C6 C9 C10 C3 4.7(2) . . . . ?
C7 C9 C10 C2 7.6(2) . . . . ?
C7 C9 C10 C3 -174.53(14) . . . . ?
C8 N1 C2 C10 55.92(17) . . . . ?
C8 N1 C2 C12 -67.96(17) . . . . ?
C8 C7 C9 C6 163.97(15) . . . . ?
C8 C7 C9 C10 -16.8(2) . . . . ?
C9 C7 C8 N1 44.76(18) . . . . ?
C10 C2 C12 C13 64.03(19) . . . . ?
C10 C3 C4 O3 -179.47(13) . . . . ?
C10 C3 C4 C5 -3.5(2) . . . . ?
C11 N1 C2 C10 -177.94(14) . . . . ?
C11 N1 C2 C12 58.18(19) . . . . ?
C11 N1 C8 C7 166.02(14) . . . . ?
C12 C2 C10 C3 -78.37(18) . . . . ?
C12 C2 C10 C9 99.47(17) . . . . ?
C12 C13 C14 C15 178.85(15) . . . . ?
C12 C13 C18 C17 -176.98(15) . . . . ?
C13 C14 C15 C16 -1.8(2) . . . . ?
C14 C13 C18 C17 1.5(2) . . . . ?
C14 C15 C16 O5 -176.24(14) . . . . ?
C14 C15 C16 C17 1.4(2) . . . . ?
C15 C16 C17 C18 0.4(2) . . . . ?
C16 O5 C19 C20 -174.67(14) . . . . ?
C16 O5 C19 C24 6.8(2) . . . . ?
C16 C17 C18 C13 -1.9(2) . . . . ?
C18 C13 C14 C15 0.4(2) . . . . ?
C19 O5 C16 C15 -105.11(17) . . . . ?
C19 O5 C16 C17 77.20(19) . . . . ?
C19 C20 C21 C22 0.3(2) . . . . ?
C20 C19 C24 C23 0.0(3) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C21 C22 C23 C24 1.1(2) . . . . ?
C21 C22 C23 C26 178.55(16) . . . . ?
C22 C23 C24 C19 -0.6(2) . . . . ?
C22 C23 C26 C27 107.65(18) . . . . ?
C23 C26 C27 N2 -68.71(18) . . . . ?
C23 C26 C27 C31 166.00(13) . . . . ?
C24 C19 C20 O6 179.61(15) . . . . ?
C24 C19 C20 C21 0.1(2) . . . . ?
C24 C23 C26 C27 -74.91(19) . . . . ?
C25 O6 C20 C19 -176.55(15) . . . . ?
C25 O6 C20 C21 2.9(2) . . . . ?
C26 C23 C24 C19 -178.22(15) . . . . ?
C26 C27 C31 C30 100.25(17) . . . . ?
C26 C27 C31 C32 -77.30(18) . . . . ?
C27 N2 C28 C29 -60.32(19) . . . . ?
C27 C31 C32 O3 -5.3(2) . . . . ?
C27 C31 C32 C33 172.47(15) . . . . ?
C28 N2 C27 C26 -73.88(17) . . . . ?
C28 N2 C27 C31 49.57(19) . . . . ?
C28 C29 C30 C31 -14.9(2) . . . . ?
C28 C29 C30 C35 168.46(16) . . . . ?
C29 C30 C31 C27 7.1(2) . . . . ?
C29 C30 C31 C32 -175.26(16) . . . . ?
C29 C30 C35 C34 178.23(16) . . . . ?
C30 C31 C32 O3 177.10(15) . . . . ?
C30 C31 C32 C33 -5.2(2) . . . . ?
C31 C30 C35 C34 1.6(3) . . . . ?
C31 C32 C33 O2 -179.17(15) . . . . ?
C31 C32 C33 C34 6.0(2) . . . . ?
C32 O3 C4 C3 -159.15(14) . . . . ?
C32 O3 C4 C5 25.1(2) . . . . ?
C32 C33 C34 O1 175.78(15) . . . . ?
C32 C33 C34 C35 -2.9(2) . . . . ?
C33 C34 C35 C30 -0.8(3) . . . . ?
C35 C30 C31 C27 -176.31(15) . . . . ?
C35 C30 C31 C32 1.3(2) . . . . ?
C36 N2 C27 C26 161.48(14) . . . . ?
C36 N2 C27 C31 -75.07(18) . . . . ?
C36 N2 C28 C29 63.68(19) . . . . ?
C37 O1 C34 C33 173.34(16) . . . . ?
C37 O1 C34 C35 -8.0(3) . . . . ?
C38 O2 C33 C32 118.22(17) . . . . ?
C38 O2 C33 C34 -67.1(2) . . . . ?
C39 O4 C5 C4 -146.73(16) . . . . ?
C39 O4 C5 C6 35.9(2) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 996340'
#######################################################################
#
#                 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_11149a

_audit_creation_date             2014-04-02T18:20:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H42 N2 O6, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H48 N4 O6'
_chemical_formula_weight         704.84
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   9.70383(10)
_cell_length_b                   15.06419(15)
_cell_length_c                   26.1648(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3824.78(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    18240
_cell_measurement_theta_min      3.358
_cell_measurement_theta_max      66.816

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   multi-scan

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150.01(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 0
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_number            31597
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         66.96
_diffrn_reflns_theta_full        66.96
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             6776
_reflns_number_gt                6449
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII(Johnson,1976) and PLUTON(Spek,1990)'
_computing_publication_material  'SHELXL97(Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0494P)²+0.7310P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6776
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(13)
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.27
_refine_diff_density_rms         0.038

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
N1 N -0.60188(14) -0.63792(8) -0.53315(5) 0.0251(3) Uani 1 1 d . . .
N2 N -0.44027(14) -0.02366(8) -0.66677(5) 0.0252(3) Uani 1 1 d . . .
N3 N -0.1442(3) -0.3530(2) -0.87393(15) 0.1139(12) Uani 1 1 d . . .
N4 N -1.0547(3) -0.1644(2) -0.76751(8) 0.0788(7) Uani 1 1 d . . .
O1 O -0.76026(13) -0.33109(8) -0.79334(4) 0.0310(3) Uani 1 1 d . . .
O2 O -0.70773(12) -0.38965(7) -0.69938(4) 0.0283(3) Uani 1 1 d . . .
O3 O -0.59788(12) -0.27262(7) -0.62550(4) 0.0242(2) Uani 1 1 d . . .
O4 O -0.34923(12) -0.32149(8) -0.66471(5) 0.0329(3) Uani 1 1 d . . .
O5 O -0.52953(15) -0.14585(8) -0.43132(4) 0.0370(3) Uani 1 1 d . . .
O6 O -0.48882(14) 0.01934(8) -0.40783(4) 0.0334(3) Uani 1 1 d . . .
C2 C -0.62868(16) -0.54299(9) -0.52322(6) 0.0218(3) Uani 1 1 d . . .
H2 H -0.7274 -0.5331 -0.5288 0.026 Uiso 1 1 calc R . .
C3 C -0.60814(16) -0.40671(10) -0.57835(6) 0.0210(3) Uani 1 1 d . . .
H3 H -0.6923 -0.3879 -0.5653 0.025 Uiso 1 1 calc R . .
C4 C -0.53989(17) -0.35458(10) -0.61314(6) 0.0212(3) Uani 1 1 d . . .
C5 C -0.41102(16) -0.38024(10) -0.63209(5) 0.0227(3) Uani 1 1 d . . .
C6 C -0.35730(16) -0.46105(11) -0.61689(6) 0.0245(3) Uani 1 1 d . . .
H6 H -0.2722 -0.4792 -0.6295 0.029 Uiso 1 1 calc R . .
C7 C -0.37484(18) -0.60822(11) -0.57219(7) 0.0314(4) Uani 1 1 d . . .
H7A H -0.2794 -0.6038 -0.5615 0.038 Uiso 1 1 calc R . .
H7B H -0.3771 -0.6422 -0.6037 0.038 Uiso 1 1 calc R . .
C8 C -0.45438(18) -0.65824(11) -0.53171(6) 0.0291(4) Uani 1 1 d . . .
H8A H -0.4414 -0.7215 -0.5367 0.035 Uiso 1 1 calc R . .
H8B H -0.4181 -0.643 -0.4983 0.035 Uiso 1 1 calc R . .
C9 C -0.42856(16) -0.51590(10) -0.58298(6) 0.0218(3) Uani 1 1 d . . .
C10 C -0.55285(16) -0.48774(10) -0.56229(5) 0.0201(3) Uani 1 1 d . . .
C11 C -0.6776(2) -0.69610(11) -0.49886(8) 0.0366(4) Uani 1 1 d . . .
H11A H -0.6564 -0.7568 -0.5068 0.055 Uiso 1 1 calc R . .
H11B H -0.7747 -0.6862 -0.503 0.055 Uiso 1 1 calc R . .
H11C H -0.6516 -0.6837 -0.4642 0.055 Uiso 1 1 calc R . .
C12 C -0.5968(2) -0.51540(10) -0.46690(6) 0.0314(4) Uani 1 1 d . . .
H12A H -0.6705 -0.537 -0.4452 0.038 Uiso 1 1 calc R . .
H12B H -0.5125 -0.5446 -0.4562 0.038 Uiso 1 1 calc R . .
C13 C -0.58104(18) -0.41708(10) -0.45833(6) 0.0234(3) Uani 1 1 d . . .
C14 C -0.69446(18) -0.36317(11) -0.44869(6) 0.0292(4) Uani 1 1 d . . .
H14 H -0.782 -0.3882 -0.4475 0.035 Uiso 1 1 calc R . .
C15 C -0.67903(18) -0.27228(11) -0.44075(6) 0.0297(4) Uani 1 1 d . . .
H15 H -0.7555 -0.2368 -0.4344 0.036 Uiso 1 1 calc R . .
C16 C -0.54936(18) -0.23582(10) -0.44247(6) 0.0259(3) Uani 1 1 d . . .
C17 C -0.43464(18) -0.28765(11) -0.45247(6) 0.0300(4) Uani 1 1 d . . .
H17 H -0.3473 -0.2623 -0.4537 0.036 Uiso 1 1 calc R . .
C18 C -0.45208(18) -0.37788(11) -0.46054(6) 0.0290(4) Uani 1 1 d . . .
H18 H -0.3755 -0.4129 -0.4676 0.035 Uiso 1 1 calc R . .
C19 C -0.54198(17) -0.08608(10) -0.47113(6) 0.0234(3) Uani 1 1 d . . .
C20 C -0.51787(17) 0.00314(10) -0.45806(6) 0.0241(3) Uani 1 1 d . . .
C21 C -0.52736(19) 0.06647(10) -0.49601(7) 0.0287(4) Uani 1 1 d . . .
H21 H -0.5098 0.1256 -0.4882 0.034 Uiso 1 1 calc R . .
C22 C -0.56280(18) 0.04332(10) -0.54580(6) 0.0283(4) Uani 1 1 d . . .
H22 H -0.5691 0.0872 -0.5707 0.034 Uiso 1 1 calc R . .
C23 C -0.58882(16) -0.04408(10) -0.55871(6) 0.0219(3) Uani 1 1 d . . .
C24 C -0.57577(16) -0.10882(10) -0.52055(6) 0.0225(3) Uani 1 1 d . . .
H24 H -0.5902 -0.1682 -0.5287 0.027 Uiso 1 1 calc R . .
C25 C -0.4532(2) 0.10847(12) -0.39491(7) 0.0379(4) Uani 1 1 d . . .
H25A H -0.4343 0.1122 -0.359 0.057 Uiso 1 1 calc R . .
H25B H -0.5285 0.1472 -0.4033 0.057 Uiso 1 1 calc R . .
H25C H -0.3729 0.126 -0.4138 0.057 Uiso 1 1 calc R . .
C26 C -0.63415(17) -0.07142(10) -0.61135(6) 0.0229(3) Uani 1 1 d . . .
H26A H -0.6821 -0.022 -0.6271 0.027 Uiso 1 1 calc R . .
H26B H -0.6992 -0.12 -0.6082 0.027 Uiso 1 1 calc R . .
C27 C -0.51546(16) -0.10076(10) -0.64701(6) 0.0224(3) Uani 1 1 d . . .
H27 H -0.4508 -0.1359 -0.6265 0.027 Uiso 1 1 calc R . .
C28 C -0.51611(19) 0.01927(11) -0.70867(6) 0.0291(4) Uani 1 1 d . . .
H28A H -0.4653 0.0712 -0.7198 0.035 Uiso 1 1 calc R . .
H28B H -0.6047 0.0392 -0.6959 0.035 Uiso 1 1 calc R . .
C29 C -0.5396(2) -0.04128(11) -0.75452(6) 0.0317(4) Uani 1 1 d . . .
H29A H -0.6065 -0.0141 -0.7772 0.038 Uiso 1 1 calc R . .
H29B H -0.4539 -0.0475 -0.7733 0.038 Uiso 1 1 calc R . .
C30 C -0.59052(17) -0.13247(10) -0.73895(6) 0.0246(3) Uani 1 1 d . . .
C31 C -0.57198(16) -0.16114(10) -0.68891(6) 0.0210(3) Uani 1 1 d . . .
C32 C -0.61177(16) -0.24795(10) -0.67653(5) 0.0215(3) Uani 1 1 d . . .
C33 C -0.67293(16) -0.30378(10) -0.71186(6) 0.0220(3) Uani 1 1 d . . .
C34 C -0.69528(17) -0.27237(10) -0.76164(6) 0.0242(3) Uani 1 1 d . . .
C35 C -0.65265(18) -0.18778(11) -0.77481(6) 0.0262(3) Uani 1 1 d . . .
H35 H -0.6657 -0.1676 -0.808 0.031 Uiso 1 1 calc R . .
C36 C -0.30131(19) -0.04928(12) -0.68280(7) 0.0348(4) Uani 1 1 d . . .
H36A H -0.2545 -0.0773 -0.6548 0.052 Uiso 1 1 calc R . .
H36B H -0.2512 0.0026 -0.6932 0.052 Uiso 1 1 calc R . .
H36C H -0.3072 -0.09 -0.711 0.052 Uiso 1 1 calc R . .
C37 C -0.7854(3) -0.30436(14) -0.84441(7) 0.0480(5) Uani 1 1 d . . .
H37A H -0.8306 -0.3515 -0.8625 0.072 Uiso 1 1 calc R . .
H37B H -0.6995 -0.2908 -0.8608 0.072 Uiso 1 1 calc R . .
H37C H -0.8432 -0.2526 -0.8445 0.072 Uiso 1 1 calc R . .
C38 C -0.8499(2) -0.39962(15) -0.68591(9) 0.0485(5) Uani 1 1 d . . .
H38A H -0.868 -0.4606 -0.6776 0.073 Uiso 1 1 calc R . .
H38B H -0.9066 -0.3821 -0.7142 0.073 Uiso 1 1 calc R . .
H38C H -0.8703 -0.3629 -0.6569 0.073 Uiso 1 1 calc R . .
C39 C -0.21712(19) -0.34521(14) -0.68455(7) 0.0383(4) Uani 1 1 d . . .
H39A H -0.1846 -0.299 -0.7067 0.057 Uiso 1 1 calc R . .
H39B H -0.2245 -0.3997 -0.7034 0.057 Uiso 1 1 calc R . .
H39C H -0.1534 -0.3529 -0.6568 0.057 Uiso 1 1 calc R . .
C40 C -0.2250(3) -0.3061(2) -0.85857(12) 0.0695(7) Uani 1 1 d . . .
C41 C -0.3286(3) -0.2448(2) -0.84033(13) 0.0766(8) Uani 1 1 d . . .
H41A H -0.3643 -0.2112 -0.8686 0.092 Uiso 1 1 calc R . .
H41B H -0.2882 -0.2052 -0.8158 0.092 Uiso 1 1 calc R . .
H41C H -0.4022 -0.2774 -0.8245 0.092 Uiso 1 1 calc R . .
C42 C -1.0059(2) -0.1388(2) -0.73138(9) 0.0580(6) Uani 1 1 d . . .
C43 C -0.9459(3) -0.1105(3) -0.68506(12) 0.1137(16) Uani 1 1 d . . .
H43A H -0.9346 -0.0472 -0.6857 0.136 Uiso 1 1 calc R . .
H43B H -0.8576 -0.1383 -0.6809 0.136 Uiso 1 1 calc R . .
H43C H -1.0047 -0.1267 -0.6571 0.136 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C11 1.454(2) . ?
N1 C8 1.464(2) . ?
N1 C2 1.4766(18) . ?
N2 C36 1.464(2) . ?
N2 C27 1.466(2) . ?
N2 C28 1.470(2) . ?
N3 C40 1.130(4) . ?
N4 C42 1.125(3) . ?
O1 C34 1.3668(19) . ?
O1 C37 1.417(2) . ?
O2 C33 1.3762(19) . ?
O2 C38 1.432(2) . ?
O3 C32 1.3925(17) . ?
O3 C4 1.3949(18) . ?
O4 C5 1.3678(18) . ?
O4 C39 1.428(2) . ?
O5 C19 1.3821(19) . ?
O5 C16 1.3996(19) . ?
O6 C20 1.3660(19) . ?
O6 C25 1.427(2) . ?
C2 C10 1.510(2) . ?
C2 C12 1.562(2) . ?
C2 H2 0.98 . ?
C3 C4 1.372(2) . ?
C3 C10 1.398(2) . ?
C3 H3 0.93 . ?
C4 C5 1.400(2) . ?
C5 C6 1.383(2) . ?
C6 C9 1.396(2) . ?
C6 H6 0.93 . ?
C7 C9 1.512(2) . ?
C7 C8 1.512(2) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 C10 1.388(2) . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 C13 1.506(2) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 C18 1.385(2) . ?
C13 C14 1.391(2) . ?
C14 C15 1.393(2) . ?
C14 H14 0.93 . ?
C15 C16 1.374(2) . ?
C15 H15 0.93 . ?
C16 C17 1.385(2) . ?
C17 C18 1.386(2) . ?
C17 H17 0.93 . ?
C18 H18 0.93 . ?
C19 C24 1.377(2) . ?
C19 C20 1.406(2) . ?
C20 C21 1.380(2) . ?
C21 C22 1.392(2) . ?
C21 H21 0.93 . ?
C22 C23 1.383(2) . ?
C22 H22 0.93 . ?
C23 C24 1.401(2) . ?
C23 C26 1.503(2) . ?
C24 H24 0.93 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 C27 1.547(2) . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 C31 1.526(2) . ?
C27 H27 0.98 . ?
C28 C29 1.524(2) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C30 1.516(2) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 C31 1.390(2) . ?
C30 C35 1.392(2) . ?
C31 C32 1.402(2) . ?
C32 C33 1.383(2) . ?
C33 C34 1.403(2) . ?
C34 C35 1.383(2) . ?
C35 H35 0.93 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 H37A 0.96 . ?
C37 H37B 0.96 . ?
C37 H37C 0.96 . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 0.96 . ?
C40 C41 1.446(4) . ?
C41 H41A 0.96 . ?
C41 H41B 0.96 . ?
C41 H41C 0.96 . ?
C42 C43 1.411(4) . ?
C43 H43A 0.96 . ?
C43 H43B 0.96 . ?
C43 H43C 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N1 C8 110.61(13) . . ?
C11 N1 C2 112.72(13) . . ?
C8 N1 C2 111.72(12) . . ?
C36 N2 C27 110.53(13) . . ?
C36 N2 C28 111.31(13) . . ?
C27 N2 C28 111.25(13) . . ?
C34 O1 C37 117.90(13) . . ?
C33 O2 C38 113.17(13) . . ?
C32 O3 C4 119.84(11) . . ?
C5 O4 C39 117.28(13) . . ?
C19 O5 C16 117.51(12) . . ?
C20 O6 C25 116.49(13) . . ?
N1 C2 C10 109.20(12) . . ?
N1 C2 C12 112.89(12) . . ?
C10 C2 C12 113.30(13) . . ?
N1 C2 H2 107 . . ?
C10 C2 H2 107 . . ?
C12 C2 H2 107 . . ?
C4 C3 C10 120.92(14) . . ?
C4 C3 H3 119.5 . . ?
C10 C3 H3 119.5 . . ?
C3 C4 O3 117.75(14) . . ?
C3 C4 C5 120.53(14) . . ?
O3 C4 C5 121.51(13) . . ?
O4 C5 C6 125.72(14) . . ?
O4 C5 C4 115.73(13) . . ?
C6 C5 C4 118.56(14) . . ?
C5 C6 C9 121.15(15) . . ?
C5 C6 H6 119.4 . . ?
C9 C6 H6 119.4 . . ?
C9 C7 C8 114.41(14) . . ?
C9 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C9 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 C7 112.13(13) . . ?
N1 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C6 119.83(14) . . ?
C10 C9 C7 120.52(14) . . ?
C6 C9 C7 119.50(14) . . ?
C9 C10 C3 118.87(14) . . ?
C9 C10 C2 121.27(13) . . ?
C3 C10 C2 119.86(13) . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C2 114.99(12) . . ?
C13 C12 H12A 108.5 . . ?
C2 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C2 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C18 C13 C14 118.27(15) . . ?
C18 C13 C12 120.33(16) . . ?
C14 C13 C12 121.40(16) . . ?
C13 C14 C15 121.06(16) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 119.12(15) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 121.14(14) . . ?
C15 C16 O5 120.41(15) . . ?
C17 C16 O5 118.35(15) . . ?
C16 C17 C18 118.92(16) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 121.48(16) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C24 C19 O5 124.49(14) . . ?
C24 C19 C20 120.38(14) . . ?
O5 C19 C20 115.13(13) . . ?
O6 C20 C21 125.62(14) . . ?
O6 C20 C19 116.05(14) . . ?
C21 C20 C19 118.32(14) . . ?
C20 C21 C22 121.12(15) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 120.82(15) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 118.17(14) . . ?
C22 C23 C26 122.56(14) . . ?
C24 C23 C26 119.24(13) . . ?
C19 C24 C23 121.15(14) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 C27 114.39(13) . . ?
C23 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C23 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
N2 C27 C31 113.42(12) . . ?
N2 C27 C26 110.92(13) . . ?
C31 C27 C26 109.63(13) . . ?
N2 C27 H27 107.5 . . ?
C31 C27 H27 107.5 . . ?
C26 C27 H27 107.5 . . ?
N2 C28 C29 113.47(13) . . ?
N2 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
N2 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 112.30(13) . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C35 120.32(14) . . ?
C31 C30 C29 119.50(14) . . ?
C35 C30 C29 120.17(14) . . ?
C30 C31 C32 118.16(14) . . ?
C30 C31 C27 122.53(13) . . ?
C32 C31 C27 119.26(13) . . ?
C33 C32 O3 121.33(13) . . ?
C33 C32 C31 122.07(13) . . ?
O3 C32 C31 116.36(13) . . ?
O2 C33 C32 121.21(13) . . ?
O2 C33 C34 119.96(14) . . ?
C32 C33 C34 118.80(14) . . ?
O1 C34 C35 125.66(14) . . ?
O1 C34 C33 114.62(14) . . ?
C35 C34 C33 119.72(14) . . ?
C34 C35 C30 120.86(14) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C38 H38A 109.5 . . ?
O2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C40 C41 178.3(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 C43 177.4(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N1 C2 C10 -176.76(14) . . . . ?
C8 N1 C2 C10 57.96(16) . . . . ?
C11 N1 C2 C12 56.25(19) . . . . ?
C8 N1 C2 C12 -69.03(17) . . . . ?
C10 C3 C4 O3 -176.91(13) . . . . ?
C10 C3 C4 C5 -2.0(2) . . . . ?
C32 O3 C4 C3 -131.65(15) . . . . ?
C32 O3 C4 C5 53.52(19) . . . . ?
C39 O4 C5 C6 -0.5(2) . . . . ?
C39 O4 C5 C4 179.59(14) . . . . ?
C3 C4 C5 O4 -177.06(14) . . . . ?
O3 C4 C5 O4 -2.4(2) . . . . ?
C3 C4 C5 C6 3.1(2) . . . . ?
O3 C4 C5 C6 177.73(13) . . . . ?
O4 C5 C6 C9 179.46(14) . . . . ?
C4 C5 C6 C9 -0.7(2) . . . . ?
C11 N1 C8 C7 171.93(14) . . . . ?
C2 N1 C8 C7 -61.63(18) . . . . ?
C9 C7 C8 N1 35.1(2) . . . . ?
C5 C6 C9 C10 -2.7(2) . . . . ?
C5 C6 C9 C7 172.74(15) . . . . ?
C8 C7 C9 C10 -9.2(2) . . . . ?
C8 C7 C9 C6 175.31(15) . . . . ?
C6 C9 C10 C3 3.8(2) . . . . ?
C7 C9 C10 C3 -171.68(14) . . . . ?
C6 C9 C10 C2 -176.47(14) . . . . ?
C7 C9 C10 C2 8.1(2) . . . . ?
C4 C3 C10 C9 -1.4(2) . . . . ?
C4 C3 C10 C2 178.82(14) . . . . ?
N1 C2 C10 C9 -31.51(19) . . . . ?
C12 C2 C10 C9 95.24(17) . . . . ?
N1 C2 C10 C3 148.26(14) . . . . ?
C12 C2 C10 C3 -84.99(18) . . . . ?
N1 C2 C12 C13 162.57(14) . . . . ?
C10 C2 C12 C13 37.8(2) . . . . ?
C2 C12 C13 C18 -92.9(2) . . . . ?
C2 C12 C13 C14 86.3(2) . . . . ?
C18 C13 C14 C15 -0.9(2) . . . . ?
C12 C13 C14 C15 179.94(15) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C17 0.7(2) . . . . ?
C14 C15 C16 O5 -175.78(14) . . . . ?
C19 O5 C16 C15 -87.86(19) . . . . ?
C19 O5 C16 C17 95.58(18) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
O5 C16 C17 C18 176.18(14) . . . . ?
C14 C13 C18 C17 1.2(2) . . . . ?
C12 C13 C18 C17 -179.58(15) . . . . ?
C16 C17 C18 C13 -0.6(2) . . . . ?
C16 O5 C19 C24 1.7(2) . . . . ?
C16 O5 C19 C20 -178.57(15) . . . . ?
C25 O6 C20 C21 -6.0(2) . . . . ?
C25 O6 C20 C19 175.08(16) . . . . ?
C24 C19 C20 O6 178.23(15) . . . . ?
O5 C19 C20 O6 -1.5(2) . . . . ?
C24 C19 C20 C21 -0.8(2) . . . . ?
O5 C19 C20 C21 179.46(15) . . . . ?
O6 C20 C21 C22 -177.50(17) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C24 -1.3(2) . . . . ?
C21 C22 C23 C26 176.91(16) . . . . ?
O5 C19 C24 C23 178.86(15) . . . . ?
C20 C19 C24 C23 -0.9(2) . . . . ?
C22 C23 C24 C19 1.9(2) . . . . ?
C26 C23 C24 C19 -176.36(15) . . . . ?
C22 C23 C26 C27 94.58(18) . . . . ?
C24 C23 C26 C27 -87.25(17) . . . . ?
C36 N2 C27 C31 -78.51(16) . . . . ?
C28 N2 C27 C31 45.69(17) . . . . ?
C36 N2 C27 C26 157.61(13) . . . . ?
C28 N2 C27 C26 -78.20(15) . . . . ?
C23 C26 C27 N2 -77.30(16) . . . . ?
C23 C26 C27 C31 156.67(13) . . . . ?
C36 N2 C28 C29 62.80(18) . . . . ?
C27 N2 C28 C29 -60.94(18) . . . . ?
N2 C28 C29 C30 46.2(2) . . . . ?
C28 C29 C30 C31 -19.0(2) . . . . ?
C28 C29 C30 C35 162.44(16) . . . . ?
C35 C30 C31 C32 2.8(2) . . . . ?
C29 C30 C31 C32 -175.78(14) . . . . ?
C35 C30 C31 C27 -174.83(15) . . . . ?
C29 C30 C31 C27 6.6(2) . . . . ?
N2 C27 C31 C30 -19.8(2) . . . . ?
C26 C27 C31 C30 104.76(17) . . . . ?
N2 C27 C31 C32 162.56(13) . . . . ?
C26 C27 C31 C32 -72.86(17) . . . . ?
C4 O3 C32 C33 50.7(2) . . . . ?
C4 O3 C32 C31 -134.78(14) . . . . ?
C30 C31 C32 C33 -2.5(2) . . . . ?
C27 C31 C32 C33 175.23(15) . . . . ?
C30 C31 C32 O3 -176.92(14) . . . . ?
C27 C31 C32 O3 0.8(2) . . . . ?
C38 O2 C33 C32 97.95(19) . . . . ?
C38 O2 C33 C34 -84.13(19) . . . . ?
O3 C32 C33 O2 -7.7(2) . . . . ?
C31 C32 C33 O2 178.14(14) . . . . ?
O3 C32 C33 C34 174.35(14) . . . . ?
C31 C32 C33 C34 0.2(2) . . . . ?
C37 O1 C34 C35 0.8(3) . . . . ?
C37 O1 C34 C33 -179.50(17) . . . . ?
O2 C33 C34 O1 4.1(2) . . . . ?
C32 C33 C34 O1 -177.94(14) . . . . ?
O2 C33 C34 C35 -176.17(14) . . . . ?
C32 C33 C34 C35 1.8(2) . . . . ?
O1 C34 C35 C30 178.24(16) . . . . ?
C33 C34 C35 C30 -1.5(2) . . . . ?
C31 C30 C35 C34 -0.9(2) . . . . ?
C29 C30 C35 C34 177.69(15) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 996341'
#######################################################################
#
#                 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_02268a

_audit_creation_date             2014-04-08T23:06:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C82 H95 N4 O14'
_chemical_formula_weight         1360.62
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   18.7432(5)
_cell_length_b                   9.9123(3)
_cell_length_c                   19.3410(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.296(3)
_cell_angle_gamma                90
_cell_volume                     3587.38(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(10)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.26
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1454
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.69
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_number            25210
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_full        66.99
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_reflns_number_total             12057
_reflns_number_gt                10877
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0647P)²+0.7131P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12057
_refine_ls_number_parameters     920
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(13)
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.045

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
N1 N 0.96710(12) -0.3795(2) -0.79732(11) 0.0338(5) Uani 1 1 d . . .
N2 N 0.77214(10) -0.1720(2) -0.33089(10) 0.0210(4) Uani 1 1 d . A .
N3 N 0.58099(11) -0.9022(2) 0.30235(10) 0.0254(5) Uani 1 1 d . . .
N4 N 0.72184(11) -0.7006(2) -0.17893(11) 0.0269(5) Uani 1 1 d . . .
O1 O 0.58867(8) -0.46487(18) -0.58394(9) 0.0253(4) Uani 1 1 d . A .
O2 O 0.72687(8) -0.46565(17) -0.61126(8) 0.0220(4) Uani 1 1 d . . .
O3 O 0.82953(7) -0.34918(17) -0.51751(8) 0.0198(3) Uani 1 1 d . A .
O4 O 0.78034(9) -0.10200(17) -0.56235(9) 0.0247(4) Uani 1 1 d . . .
O5 O 1.08573(9) -0.2371(2) -0.40977(9) 0.0324(4) Uani 1 1 d . A .
O6 O 1.13454(9) -0.26468(19) -0.28271(9) 0.0287(4) Uani 1 1 d . . .
O7 O 0.91970(8) -0.9750(2) 0.07097(9) 0.0306(4) Uani 1 1 d . . .
O8 O 0.78250(8) -0.99588(17) 0.10001(8) 0.0221(4) Uani 1 1 d . . .
O9 O 0.67460(8) -0.88532(17) 0.01045(8) 0.0193(3) Uani 1 1 d . . .
O10 O 0.71315(8) -0.62546(17) 0.04149(9) 0.0239(4) Uani 1 1 d . . .
O11 O 0.41394(8) -0.77981(19) -0.07217(9) 0.0278(4) Uani 1 1 d . . .
O12 O 0.35901(8) -0.78195(18) -0.19743(9) 0.0259(4) Uani 1 1 d . . .
O13 O 0.85535(15) -0.3322(4) -0.0653(2) 0.0996(12) Uani 1 1 d . . .
O14 O 0.63498(12) -0.7993(3) -0.45874(16) 0.0683(8) Uani 1 1 d . . .
C2 C 0.97055(13) -0.4016(3) -0.72167(12) 0.0257(5) Uani 1 1 d . A .
H2A H 0.9638 -0.4981 -0.7132 0.031 Uiso 1 1 calc R . .
C3 C 0.89287(11) -0.3725(3) -0.62023(12) 0.0209(5) Uani 1 1 d . A .
H3A H 0.9093 -0.4556 -0.6037 0.025 Uiso 1 1 calc R . .
C4 C 0.84744(11) -0.2980(2) -0.58197(11) 0.0183(5) Uani 1 1 d . . .
C5 C 0.82279(11) -0.1712(2) -0.60535(12) 0.0194(5) Uani 1 1 d . . .
C6 C 0.84282(12) -0.1267(2) -0.66930(13) 0.0220(5) Uani 1 1 d . . .
H6A H 0.8259 -0.044 -0.686 0.026 Uiso 1 1 calc R . .
C7 C 0.90604(15) -0.1608(3) -0.78085(13) 0.0320(6) Uani 1 1 d . . .
H7A H 0.8711 -0.1374 -0.7991 0.038 Uiso 1 1 d R A .
C8A C 0.9119(3) -0.2873(5) -0.8257(2) 0.0298(13) Uani 0.584(7) 1 d P A 1
H8AA H 0.8663 -0.3336 -0.8288 0.036 Uiso 0.584(7) 1 calc PR A 1
H8AB H 0.9232 -0.2609 -0.8722 0.036 Uiso 0.584(7) 1 calc PR A 1
C8B C 0.9671(4) -0.2278(7) -0.8075(3) 0.0316(19) Uani 0.416(7) 1 d P A 2
H8BA H 1.0102 -0.1908 -0.7849 0.038 Uiso 0.416(7) 1 calc PR A 2
H8BB H 0.9682 -0.2086 -0.8566 0.038 Uiso 0.416(7) 1 calc PR A 2
C9 C 0.88784(12) -0.2026(2) -0.70935(12) 0.0205(5) Uani 1 1 d . A .
C10 C 0.91472(12) -0.3248(3) -0.68376(12) 0.0208(5) Uani 1 1 d . . .
C11A C 0.9568(3) -0.5102(5) -0.8361(2) 0.0385(15) Uani 0.584(7) 1 d P A 1
H11A H 0.962 -0.5843 -0.8043 0.058 Uiso 0.584(7) 1 calc PR A 1
H11B H 0.9919 -0.5175 -0.8702 0.058 Uiso 0.584(7) 1 calc PR A 1
H11C H 0.9098 -0.5122 -0.8587 0.058 Uiso 0.584(7) 1 calc PR A 1
C11B C 0.9153(4) -0.4412(10) -0.8294(4) 0.050(3) Uani 0.416(7) 1 d P A 2
H11D H 0.9189 -0.5361 -0.8199 0.075 Uiso 0.416(7) 1 calc PR A 2
H11E H 0.9172 -0.4261 -0.8783 0.075 Uiso 0.416(7) 1 calc PR A 2
H11F H 0.8709 -0.4076 -0.814 0.075 Uiso 0.416(7) 1 calc PR A 2
C12 C 1.04761(14) -0.3635(4) -0.69553(15) 0.0431(8) Uani 1 1 d . . .
H12A H 1.0792 -0.437 -0.7066 0.052 Uiso 1 1 calc R A .
H12B H 1.0622 -0.2849 -0.721 0.052 Uiso 1 1 calc R . .
C13 C 1.05837(12) -0.3337(3) -0.61934(14) 0.0289(6) Uani 1 1 d . A .
C14 C 1.06660(13) -0.4349(3) -0.57015(15) 0.0305(6) Uani 1 1 d . . .
H14A H 1.0671 -0.5244 -0.5845 0.037 Uiso 1 1 calc R A .
C15 C 1.07416(12) -0.4055(3) -0.49982(14) 0.0281(6) Uani 1 1 d . A .
H15A H 1.0797 -0.4742 -0.4672 0.034 Uiso 1 1 calc R . .
C16 C 1.07333(12) -0.2721(3) -0.47948(13) 0.0242(5) Uani 1 1 d . . .
C17 C 1.06513(12) -0.1687(3) -0.52732(13) 0.0249(5) Uani 1 1 d . A .
H17A H 1.0648 -0.0792 -0.513 0.03 Uiso 1 1 calc R . .
C18 C 1.05750(12) -0.2012(3) -0.59689(14) 0.0279(6) Uani 1 1 d . . .
H18A H 1.0516 -0.1323 -0.6294 0.034 Uiso 1 1 calc R A .
C19 C 1.03698(12) -0.2811(2) -0.36378(12) 0.0210(5) Uani 1 1 d . . .
C20 C 1.06339(12) -0.2939(2) -0.29474(13) 0.0218(5) Uani 1 1 d . A .
C21 C 1.01665(12) -0.3343(3) -0.24601(13) 0.0236(5) Uani 1 1 d . . .
H21A H 1.0331 -0.3443 -0.2 0.028 Uiso 1 1 calc R A .
C22 C 0.94492(12) -0.3602(3) -0.26530(12) 0.0224(5) Uani 1 1 d . A .
H22A H 0.9143 -0.387 -0.2318 0.027 Uiso 1 1 calc R . .
C23 C 0.91862(11) -0.3466(2) -0.33331(12) 0.0182(5) Uani 1 1 d . . .
C24 C 0.96577(12) -0.3068(2) -0.38264(12) 0.0207(5) Uani 1 1 d . A .
H24A H 0.9493 -0.2975 -0.4287 0.025 Uiso 1 1 calc R . .
C25 C 1.16636(14) -0.2926(3) -0.21521(14) 0.0338(6) Uani 1 1 d . . .
H25A H 1.2159 -0.2672 -0.2134 0.051 Uiso 1 1 calc R . .
H25B H 1.1625 -0.3872 -0.2056 0.051 Uiso 1 1 calc R . .
H25C H 1.1421 -0.2421 -0.1813 0.051 Uiso 1 1 calc R . .
C26 C 0.84183(11) -0.3787(2) -0.35655(12) 0.0193(5) Uani 1 1 d . A .
H26A H 0.8178 -0.4138 -0.3173 0.023 Uiso 1 1 calc R . .
H26B H 0.8418 -0.4493 -0.3913 0.023 Uiso 1 1 calc R . .
C27 C 0.79844(11) -0.2571(2) -0.38698(11) 0.0167(5) Uani 1 1 d . . .
H27A H 0.8313 -0.2017 -0.4126 0.02 Uiso 1 1 calc R A .
C28 C 0.70729(12) -0.2311(3) -0.30357(12) 0.0236(5) Uani 1 1 d . . .
H28A H 0.6927 -0.1756 -0.2656 0.028 Uiso 1 1 calc R A .
H28B H 0.7189 -0.32 -0.2851 0.028 Uiso 1 1 calc R . .
C29 C 0.64487(12) -0.2439(3) -0.35685(12) 0.0233(5) Uani 1 1 d . A .
H29A H 0.6084 -0.3006 -0.3383 0.028 Uiso 1 1 calc R . .
H29B H 0.6242 -0.1554 -0.3657 0.028 Uiso 1 1 calc R . .
C30 C 0.66727(11) -0.3034(2) -0.42415(12) 0.0177(5) Uani 1 1 d . . .
C31 C 0.73931(11) -0.3044(2) -0.43853(11) 0.0170(5) Uani 1 1 d . A .
C32 C 0.75752(11) -0.3529(2) -0.50342(12) 0.0176(5) Uani 1 1 d . . .
C33 C 0.70744(11) -0.4097(2) -0.54968(11) 0.0178(5) Uani 1 1 d . A .
C34 C 0.63465(11) -0.4091(3) -0.53452(12) 0.0197(5) Uani 1 1 d . . .
C35 C 0.61543(11) -0.3536(3) -0.47264(13) 0.0219(5) Uani 1 1 d . A .
H35A H 0.5674 -0.3496 -0.463 0.026 Uiso 1 1 calc R . .
C36 C 0.75871(13) -0.0345(2) -0.35575(14) 0.0262(5) Uani 1 1 d . . .
H36A H 0.7415 0.0193 -0.319 0.039 Uiso 1 1 calc R A .
H36B H 0.7235 -0.0362 -0.3938 0.039 Uiso 1 1 calc R . .
H36C H 0.8023 0.0036 -0.3708 0.039 Uiso 1 1 calc R . .
C37 C 0.51610(13) -0.4797(4) -0.56688(16) 0.0404(7) Uani 1 1 d . . .
H37A H 0.489 -0.5196 -0.6052 0.061 Uiso 1 1 calc R A .
H37B H 0.4966 -0.3927 -0.557 0.061 Uiso 1 1 calc R . .
H37C H 0.5139 -0.5367 -0.5269 0.061 Uiso 1 1 calc R . .
C38 C 0.76051(14) -0.5955(3) -0.60164(14) 0.0286(6) Uani 1 1 d . . .
H38A H 0.7732 -0.6301 -0.6457 0.043 Uiso 1 1 calc R . .
H38B H 0.728 -0.6566 -0.5813 0.043 Uiso 1 1 calc R . .
H38C H 0.8028 -0.5863 -0.5716 0.043 Uiso 1 1 calc R . .
C39 C 0.74982(13) 0.0220(3) -0.58807(15) 0.0308(6) Uani 1 1 d . . .
H39A H 0.7216 0.0615 -0.5535 0.046 Uiso 1 1 calc R . .
H39B H 0.7201 0.0045 -0.6292 0.046 Uiso 1 1 calc R . .
H39C H 0.7874 0.0831 -0.5988 0.046 Uiso 1 1 calc R . .
C40 C 0.55886(12) -0.9329(3) 0.22957(12) 0.0221(5) Uani 1 1 d . . .
H40A H 0.5698 -1.0282 0.2218 0.026 Uiso 1 1 calc R . .
C41 C 0.62094(11) -0.9039(3) 0.11884(12) 0.0195(5) Uani 1 1 d . . .
H41A H 0.6065 -0.9908 0.1064 0.023 Uiso 1 1 calc R . .
C42 C 0.65897(11) -0.8280(2) 0.07425(11) 0.0175(5) Uani 1 1 d . . .
C43 C 0.67856(11) -0.6949(2) 0.09054(12) 0.0182(5) Uani 1 1 d . . .
C44 C 0.66292(11) -0.6440(2) 0.15494(12) 0.0202(5) Uani 1 1 d . . .
H44A H 0.6767 -0.5566 0.1671 0.024 Uiso 1 1 calc R . .
C45 C 0.61749(15) -0.6699(3) 0.27379(13) 0.0318(6) Uani 1 1 d . . .
H45A H 0.5947 -0.5821 0.2703 0.038 Uiso 1 1 calc R . .
H45B H 0.6644 -0.6576 0.2968 0.038 Uiso 1 1 calc R . .
C46 C 0.57384(14) -0.7600(3) 0.31829(13) 0.0297(6) Uani 1 1 d . . .
H46A H 0.5887 -0.7454 0.3666 0.036 Uiso 1 1 calc R . .
H46B H 0.5239 -0.7347 0.3119 0.036 Uiso 1 1 calc R . .
C47 C 0.62674(11) -0.7224(2) 0.20154(12) 0.0194(5) Uani 1 1 d . . .
C48 C 0.60376(11) -0.8513(2) 0.18285(12) 0.0192(5) Uani 1 1 d . . .
C49 C 0.54581(14) -0.9858(3) 0.35174(13) 0.0308(6) Uani 1 1 d . . .
H49A H 0.5619 -0.9605 0.3979 0.046 Uiso 1 1 calc R . .
H49B H 0.5572 -1.0788 0.3441 0.046 Uiso 1 1 calc R . .
H49C H 0.495 -0.9733 0.3459 0.046 Uiso 1 1 calc R . .
C50 C 0.47677(13) -0.9134(3) 0.21136(13) 0.0311(6) Uani 1 1 d . . .
H50A H 0.4521 -0.9957 0.2228 0.037 Uiso 1 1 calc R . .
H50B H 0.4593 -0.842 0.2402 0.037 Uiso 1 1 calc R . .
C51 C 0.45781(11) -0.8789(3) 0.13608(13) 0.0233(5) Uani 1 1 d . . .
C52 C 0.44848(12) -0.9803(3) 0.08645(13) 0.0250(5) Uani 1 1 d . . .
H52A H 0.4514 -1.0702 0.1001 0.03 Uiso 1 1 calc R . .
C53 C 0.43488(12) -0.9490(3) 0.01668(13) 0.0248(5) Uani 1 1 d . . .
H53A H 0.4281 -1.0173 -0.016 0.03 Uiso 1 1 calc R . .
C54 C 0.43162(11) -0.8154(3) -0.00323(12) 0.0228(5) Uani 1 1 d . . .
C55 C 0.44025(12) -0.7131(3) 0.04485(13) 0.0231(5) Uani 1 1 d . . .
H55A H 0.4375 -0.6234 0.0309 0.028 Uiso 1 1 calc R . .
C56 C 0.45319(12) -0.7458(3) 0.11456(13) 0.0245(5) Uani 1 1 d . . .
H56A H 0.4588 -0.6771 0.1471 0.029 Uiso 1 1 calc R . .
C57 C 0.46029(12) -0.8145(2) -0.12201(12) 0.0209(5) Uani 1 1 d . . .
C58 C 0.43043(12) -0.8116(2) -0.19063(13) 0.0221(5) Uani 1 1 d . . .
C59 C 0.47403(12) -0.8386(3) -0.24430(12) 0.0238(5) Uani 1 1 d . . .
H59A H 0.4553 -0.8367 -0.2899 0.029 Uiso 1 1 calc R . .
C60 C 0.54680(12) -0.8690(3) -0.23003(12) 0.0236(5) Uani 1 1 d . . .
H60A H 0.5755 -0.8877 -0.2665 0.028 Uiso 1 1 calc R . .
C61 C 0.57634(12) -0.8715(2) -0.16300(12) 0.0211(5) Uani 1 1 d . . .
C62 C 0.53167(12) -0.8440(2) -0.10883(12) 0.0208(5) Uani 1 1 d . . .
H62A H 0.5506 -0.8458 -0.0633 0.025 Uiso 1 1 calc R . .
C63 C 0.32670(13) -0.7766(3) -0.26656(13) 0.0308(6) Uani 1 1 d . . .
H63A H 0.2769 -0.7549 -0.2648 0.046 Uiso 1 1 calc R . .
H63B H 0.3316 -0.8627 -0.2885 0.046 Uiso 1 1 calc R . .
H63C H 0.35 -0.7086 -0.2925 0.046 Uiso 1 1 calc R . .
C64 C 0.65425(12) -0.9035(3) -0.14592(12) 0.0213(5) Uani 1 1 d . . .
H64A H 0.6748 -0.9392 -0.187 0.026 Uiso 1 1 calc R . .
H64B H 0.6574 -0.9734 -0.1108 0.026 Uiso 1 1 calc R . .
C65 C 0.69931(12) -0.7806(2) -0.11959(12) 0.0202(5) Uani 1 1 d . . .
H65A H 0.668 -0.723 -0.0934 0.024 Uiso 1 1 calc R . .
C66 C 0.78818(13) -0.7533(3) -0.20511(13) 0.0302(6) Uani 1 1 d . . .
H66A H 0.7998 -0.7011 -0.2454 0.036 Uiso 1 1 calc R . .
H66B H 0.7803 -0.8458 -0.22 0.036 Uiso 1 1 calc R . .
C67 C 0.85170(12) -0.7497(3) -0.15248(12) 0.0265(6) Uani 1 1 d . . .
H67A H 0.8915 -0.7981 -0.1707 0.032 Uiso 1 1 calc R . .
H67B H 0.8664 -0.6569 -0.1444 0.032 Uiso 1 1 calc R . .
C68 C 0.83263(12) -0.8129(2) -0.08507(12) 0.0206(5) Uani 1 1 d . . .
C69 C 0.76140(11) -0.8241(2) -0.06998(12) 0.0186(5) Uani 1 1 d . . .
C70 C 0.74621(11) -0.8800(2) -0.00579(11) 0.0179(5) Uani 1 1 d . . .
C71 C 0.79896(12) -0.9330(2) 0.03905(11) 0.0193(5) Uani 1 1 d . . .
C72 C 0.87092(12) -0.9212(3) 0.02291(12) 0.0218(5) Uani 1 1 d . . .
C73 C 0.88702(11) -0.8590(3) -0.03823(12) 0.0223(5) Uani 1 1 d . . .
H73A H 0.9345 -0.8475 -0.0484 0.027 Uiso 1 1 calc R . .
C74 C 0.72911(15) -0.5583(3) -0.16045(16) 0.0356(7) Uani 1 1 d . . .
H74A H 0.7438 -0.5082 -0.1997 0.053 Uiso 1 1 calc R . .
H74B H 0.7643 -0.5486 -0.1227 0.053 Uiso 1 1 calc R . .
H74C H 0.684 -0.5244 -0.1468 0.053 Uiso 1 1 calc R . .
C75 C 0.99256(16) -0.9703(6) 0.05488(19) 0.0715(12) Uani 1 1 d U . .
H75A H 1.0215 -1.0106 0.0919 0.107 Uiso 1 1 calc R . .
H75B H 1.0068 -0.8781 0.0491 0.107 Uiso 1 1 calc R . .
H75C H 0.9987 -1.019 0.0127 0.107 Uiso 1 1 calc R . .
C76 C 0.75385(14) -1.1295(3) 0.08882(14) 0.0302(6) Uani 1 1 d . . .
H76A H 0.7433 -1.1686 0.1325 0.045 Uiso 1 1 calc R . .
H76B H 0.7883 -1.1845 0.0671 0.045 Uiso 1 1 calc R . .
H76C H 0.7109 -1.1244 0.0595 0.045 Uiso 1 1 calc R . .
C77 C 0.74531(14) -0.4996(3) 0.06231(15) 0.0311(6) Uani 1 1 d . . .
H77A H 0.768 -0.4603 0.0239 0.047 Uiso 1 1 calc R . .
H77B H 0.7803 -0.5148 0.0997 0.047 Uiso 1 1 calc R . .
H77C H 0.7092 -0.4393 0.0773 0.047 Uiso 1 1 calc R . .
C78 C 0.8493(2) -0.1564(4) -0.1493(2) 0.0665(11) Uani 1 1 d . . .
H78A H 0.8999 -0.172 -0.1496 0.1 Uiso 1 1 calc R . .
H78B H 0.8408 -0.0653 -0.135 0.1 Uiso 1 1 calc R . .
H78C H 0.8278 -0.1704 -0.195 0.1 Uiso 1 1 calc R . .
C79 C 0.8180(2) -0.2500(4) -0.1011(2) 0.0591(10) Uani 1 1 d . . .
C80 C 0.73905(19) -0.2411(4) -0.09362(18) 0.0530(9) Uani 1 1 d . . .
H80A H 0.7249 -0.3079 -0.0612 0.079 Uiso 1 1 calc R . .
H80B H 0.7144 -0.2566 -0.1378 0.079 Uiso 1 1 calc R . .
H80C H 0.7272 -0.153 -0.0771 0.079 Uiso 1 1 calc R . .
C81 C 0.74818(14) -0.7112(3) -0.42287(14) 0.0325(6) Uani 1 1 d . . .
H81A H 0.7634 -0.7608 -0.4621 0.049 Uiso 1 1 calc R . .
H81B H 0.7736 -0.7432 -0.3816 0.049 Uiso 1 1 calc R . .
H81C H 0.758 -0.6171 -0.4289 0.049 Uiso 1 1 calc R . .
C82 C 0.67029(15) -0.7309(3) -0.41677(16) 0.0361(7) Uani 1 1 d . . .
C83 C 0.63834(17) -0.6603(4) -0.35737(18) 0.0498(9) Uani 1 1 d . . .
H83A H 0.5881 -0.6795 -0.358 0.075 Uiso 1 1 calc R . .
H83B H 0.6454 -0.5648 -0.3615 0.075 Uiso 1 1 calc R . .
H83C H 0.6611 -0.6916 -0.3146 0.075 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C11B 1.277(8) . ?
N1 C8A 1.463(5) . ?
N1 C2 1.477(3) . ?
N1 C11A 1.504(6) . ?
N1 C8B 1.517(7) . ?
N2 C36 1.463(3) . ?
N2 C28 1.474(3) . ?
N2 C27 1.480(3) . ?
N3 C46 1.451(3) . ?
N3 C49 1.451(3) . ?
N3 C40 1.476(3) . ?
N4 C74 1.460(4) . ?
N4 C66 1.466(3) . ?
N4 C65 1.476(3) . ?
O1 C34 1.367(3) . ?
O1 C37 1.425(3) . ?
O2 C33 1.381(3) . ?
O2 C38 1.441(3) . ?
O3 C32 1.393(2) . ?
O3 C4 1.405(3) . ?
O4 C5 1.368(3) . ?
O4 C39 1.433(3) . ?
O5 C19 1.382(3) . ?
O5 C16 1.399(3) . ?
O6 C20 1.371(3) . ?
O6 C25 1.431(3) . ?
O7 C72 1.373(3) . ?
O7 C75 1.419(3) . ?
O8 C71 1.384(3) . ?
O8 C76 1.441(3) . ?
O9 C70 1.397(2) . ?
O9 C42 1.405(3) . ?
O10 C43 1.366(3) . ?
O10 C77 1.433(3) . ?
O11 C57 1.378(3) . ?
O11 C54 1.400(3) . ?
O12 C58 1.369(3) . ?
O12 C63 1.437(3) . ?
O13 C79 1.255(5) . ?
O14 C82 1.223(4) . ?
C2 C10 1.516(3) . ?
C2 C12 1.549(4) . ?
C2 H2A 0.98 . ?
C3 C4 1.375(3) . ?
C3 C10 1.399(3) . ?
C3 H3A 0.93 . ?
C4 C5 1.404(3) . ?
C5 C6 1.386(3) . ?
C6 C9 1.398(3) . ?
C6 H6A 0.93 . ?
C7 C8B 1.443(7) . ?
C7 C9 1.502(3) . ?
C7 C8A 1.533(5) . ?
C7 H7A 0.7624 . ?
C8A H8AA 0.97 . ?
C8A H8AB 0.97 . ?
C8B H8BA 0.97 . ?
C8B H8BB 0.97 . ?
C9 C10 1.392(3) . ?
C11A H11A 0.96 . ?
C11A H11B 0.96 . ?
C11A H11C 0.96 . ?
C11B H11D 0.96 . ?
C11B H11E 0.96 . ?
C11B H11F 0.96 . ?
C12 C13 1.505(4) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 C18 1.384(4) . ?
C13 C14 1.385(4) . ?
C14 C15 1.390(4) . ?
C14 H14A 0.93 . ?
C15 C16 1.380(4) . ?
C15 H15A 0.93 . ?
C16 C17 1.383(4) . ?
C17 C18 1.383(4) . ?
C17 H17A 0.93 . ?
C18 H18A 0.93 . ?
C19 C24 1.387(3) . ?
C19 C20 1.403(3) . ?
C20 C21 1.382(3) . ?
C21 C22 1.398(3) . ?
C21 H21A 0.93 . ?
C22 C23 1.384(3) . ?
C22 H22A 0.93 . ?
C23 C24 1.394(3) . ?
C23 C26 1.517(3) . ?
C24 H24A 0.93 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 C27 1.551(3) . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 C31 1.522(3) . ?
C27 H27A 0.98 . ?
C28 C29 1.519(3) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 C30 1.511(3) . ?
C29 H29A 0.97 . ?
C29 H29B 0.97 . ?
C30 C31 1.394(3) . ?
C30 C35 1.402(3) . ?
C31 C32 1.404(3) . ?
C32 C33 1.379(3) . ?
C33 C34 1.412(3) . ?
C34 C35 1.383(3) . ?
C35 H35A 0.93 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 H37A 0.96 . ?
C37 H37B 0.96 . ?
C37 H37C 0.96 . ?
C38 H38A 0.96 . ?
C38 H38B 0.96 . ?
C38 H38C 0.96 . ?
C39 H39A 0.96 . ?
C39 H39B 0.96 . ?
C39 H39C 0.96 . ?
C40 C48 1.505(3) . ?
C40 C50 1.571(3) . ?
C40 H40A 0.98 . ?
C41 C42 1.374(3) . ?
C41 C48 1.398(3) . ?
C41 H41A 0.93 . ?
C42 C43 1.400(3) . ?
C43 C44 1.391(3) . ?
C44 C47 1.396(3) . ?
C44 H44A 0.93 . ?
C45 C47 1.511(3) . ?
C45 C46 1.513(4) . ?
C45 H45A 0.97 . ?
C45 H45B 0.97 . ?
C46 H46A 0.97 . ?
C46 H46B 0.97 . ?
C47 C48 1.389(3) . ?
C49 H49A 0.96 . ?
C49 H49B 0.96 . ?
C49 H49C 0.96 . ?
C50 C51 1.518(3) . ?
C50 H50A 0.97 . ?
C50 H50B 0.97 . ?
C51 C56 1.384(4) . ?
C51 C52 1.394(4) . ?
C52 C53 1.394(4) . ?
C52 H52A 0.93 . ?
C53 C54 1.380(4) . ?
C53 H53A 0.93 . ?
C54 C55 1.379(3) . ?
C55 C56 1.394(4) . ?
C55 H55A 0.93 . ?
C56 H56A 0.93 . ?
C57 C62 1.379(3) . ?
C57 C58 1.411(3) . ?
C58 C59 1.384(3) . ?
C59 C60 1.409(3) . ?
C59 H59A 0.93 . ?
C60 C61 1.380(3) . ?
C60 H60A 0.93 . ?
C61 C62 1.405(3) . ?
C61 C64 1.512(3) . ?
C62 H62A 0.93 . ?
C63 H63A 0.96 . ?
C63 H63B 0.96 . ?
C63 H63C 0.96 . ?
C64 C65 1.552(3) . ?
C64 H64A 0.97 . ?
C64 H64B 0.97 . ?
C65 C69 1.527(3) . ?
C65 H65A 0.98 . ?
C66 C67 1.522(4) . ?
C66 H66A 0.97 . ?
C66 H66B 0.97 . ?
C67 C68 1.508(3) . ?
C67 H67A 0.97 . ?
C67 H67B 0.97 . ?
C68 C69 1.387(3) . ?
C68 C73 1.401(3) . ?
C69 C70 1.403(3) . ?
C70 C71 1.381(3) . ?
C71 C72 1.407(3) . ?
C72 C73 1.383(3) . ?
C73 H73A 0.93 . ?
C74 H74A 0.96 . ?
C74 H74B 0.96 . ?
C74 H74C 0.96 . ?
C75 H75A 0.96 . ?
C75 H75B 0.96 . ?
C75 H75C 0.96 . ?
C76 H76A 0.96 . ?
C76 H76B 0.96 . ?
C76 H76C 0.96 . ?
C77 H77A 0.96 . ?
C77 H77B 0.96 . ?
C77 H77C 0.96 . ?
C78 C79 1.462(6) . ?
C78 H78A 0.96 . ?
C78 H78B 0.96 . ?
C78 H78C 0.96 . ?
C79 C80 1.498(5) . ?
C80 H80A 0.96 . ?
C80 H80B 0.96 . ?
C80 H80C 0.96 . ?
C81 C82 1.484(4) . ?
C81 H81A 0.96 . ?
C81 H81B 0.96 . ?
C81 H81C 0.96 . ?
C82 C83 1.499(4) . ?
C83 H83A 0.96 . ?
C83 H83B 0.96 . ?
C83 H83C 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11B N1 C8A 67.4(5) . . ?
C11B N1 C2 113.5(4) . . ?
C8A N1 C2 117.0(2) . . ?
C11B N1 C11A 43.4(5) . . ?
C8A N1 C11A 106.4(3) . . ?
C2 N1 C11A 111.4(3) . . ?
C11B N1 C8B 114.6(6) . . ?
C8A N1 C8B 48.4(3) . . ?
C2 N1 C8B 106.0(3) . . ?
C11A N1 C8B 142.2(4) . . ?
C36 N2 C28 110.99(18) . . ?
C36 N2 C27 110.36(18) . . ?
C28 N2 C27 110.65(18) . . ?
C46 N3 C49 111.3(2) . . ?
C46 N3 C40 112.3(2) . . ?
C49 N3 C40 113.4(2) . . ?
C74 N4 C66 111.1(2) . . ?
C74 N4 C65 110.8(2) . . ?
C66 N4 C65 111.3(2) . . ?
C34 O1 C37 116.84(19) . . ?
C33 O2 C38 112.48(18) . . ?
C32 O3 C4 117.84(16) . . ?
C5 O4 C39 117.0(2) . . ?
C19 O5 C16 117.57(18) . . ?
C20 O6 C25 117.66(19) . . ?
C72 O7 C75 116.8(2) . . ?
C71 O8 C76 112.68(18) . . ?
C70 O9 C42 115.70(16) . . ?
C43 O10 C77 116.90(19) . . ?
C57 O11 C54 118.63(18) . . ?
C58 O12 C63 117.04(18) . . ?
N1 C2 C10 114.4(2) . . ?
N1 C2 C12 105.9(2) . . ?
C10 C2 C12 112.1(2) . . ?
N1 C2 H2A 108.1 . . ?
C10 C2 H2A 108.1 . . ?
C12 C2 H2A 108.1 . . ?
C4 C3 C10 120.9(2) . . ?
C4 C3 H3A 119.6 . . ?
C10 C3 H3A 119.6 . . ?
C3 C4 O3 118.1(2) . . ?
C3 C4 C5 120.6(2) . . ?
O3 C4 C5 121.20(19) . . ?
O4 C5 C6 125.4(2) . . ?
O4 C5 C4 116.4(2) . . ?
C6 C5 C4 118.1(2) . . ?
C5 C6 C9 121.7(2) . . ?
C5 C6 H6A 119.1 . . ?
C9 C6 H6A 119.1 . . ?
C8B C7 C9 115.4(3) . . ?
C8B C7 C8A 48.4(4) . . ?
C9 C7 C8A 108.9(3) . . ?
C8B C7 H7A 130.7 . . ?
C9 C7 H7A 106 . . ?
C8A C7 H7A 94.3 . . ?
N1 C8A C7 111.8(3) . . ?
N1 C8A H8AA 109.3 . . ?
C7 C8A H8AA 109.3 . . ?
N1 C8A H8AB 109.3 . . ?
C7 C8A H8AB 109.3 . . ?
H8AA C8A H8AB 107.9 . . ?
C7 C8B N1 113.8(4) . . ?
C7 C8B H8BA 108.8 . . ?
N1 C8B H8BA 108.8 . . ?
C7 C8B H8BB 108.8 . . ?
N1 C8B H8BB 108.8 . . ?
H8BA C8B H8BB 107.7 . . ?
C10 C9 C6 119.3(2) . . ?
C10 C9 C7 118.1(2) . . ?
C6 C9 C7 122.5(2) . . ?
C9 C10 C3 119.2(2) . . ?
C9 C10 C2 120.7(2) . . ?
C3 C10 C2 120.0(2) . . ?
N1 C11A H11A 109.5 . . ?
N1 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
N1 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N1 C11B H11D 109.5 . . ?
N1 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
N1 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13 C12 C2 115.9(2) . . ?
C13 C12 H12A 108.3 . . ?
C2 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
C2 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C18 C13 C14 118.3(2) . . ?
C18 C13 C12 119.3(3) . . ?
C14 C13 C12 122.3(3) . . ?
C13 C14 C15 121.4(3) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C16 C15 C14 118.5(2) . . ?
C16 C15 H15A 120.7 . . ?
C14 C15 H15A 120.7 . . ?
C15 C16 C17 121.5(2) . . ?
C15 C16 O5 120.6(2) . . ?
C17 C16 O5 117.8(2) . . ?
C18 C17 C16 118.7(3) . . ?
C18 C17 H17A 120.7 . . ?
C16 C17 H17A 120.7 . . ?
C17 C18 C13 121.6(3) . . ?
C17 C18 H18A 119.2 . . ?
C13 C18 H18A 119.2 . . ?
O5 C19 C24 123.4(2) . . ?
O5 C19 C20 115.5(2) . . ?
C24 C19 C20 121.0(2) . . ?
O6 C20 C21 126.4(2) . . ?
O6 C20 C19 115.4(2) . . ?
C21 C20 C19 118.2(2) . . ?
C20 C21 C22 120.6(2) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C22 C23 C24 118.2(2) . . ?
C22 C23 C26 122.8(2) . . ?
C24 C23 C26 119.0(2) . . ?
C19 C24 C23 120.7(2) . . ?
C19 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 C27 114.68(19) . . ?
C23 C26 H26A 108.6 . . ?
C27 C26 H26A 108.6 . . ?
C23 C26 H26B 108.6 . . ?
C27 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
N2 C27 C31 113.27(17) . . ?
N2 C27 C26 110.72(18) . . ?
C31 C27 C26 110.79(18) . . ?
N2 C27 H27A 107.2 . . ?
C31 C27 H27A 107.2 . . ?
C26 C27 H27A 107.2 . . ?
N2 C28 C29 114.1(2) . . ?
N2 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
N2 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C28 112.06(18) . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C35 120.4(2) . . ?
C31 C30 C29 119.7(2) . . ?
C35 C30 C29 119.93(19) . . ?
C30 C31 C32 118.0(2) . . ?
C30 C31 C27 122.97(19) . . ?
C32 C31 C27 119.06(18) . . ?
C33 C32 O3 120.99(19) . . ?
C33 C32 C31 121.87(19) . . ?
O3 C32 C31 117.01(19) . . ?
C32 C33 O2 121.32(19) . . ?
C32 C33 C34 119.5(2) . . ?
O2 C33 C34 119.1(2) . . ?
O1 C34 C35 125.51(19) . . ?
O1 C34 C33 115.5(2) . . ?
C35 C34 C33 119.0(2) . . ?
C34 C35 C30 120.98(19) . . ?
C34 C35 H35A 119.5 . . ?
C30 C35 H35A 119.5 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C38 H38A 109.5 . . ?
O2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C40 C48 109.00(19) . . ?
N3 C40 C50 113.98(18) . . ?
C48 C40 C50 111.9(2) . . ?
N3 C40 H40A 107.2 . . ?
C48 C40 H40A 107.2 . . ?
C50 C40 H40A 107.2 . . ?
C42 C41 C48 120.4(2) . . ?
C42 C41 H41A 119.8 . . ?
C48 C41 H41A 119.8 . . ?
C41 C42 C43 120.9(2) . . ?
C41 C42 O9 118.1(2) . . ?
C43 C42 O9 120.90(19) . . ?
O10 C43 C44 124.9(2) . . ?
O10 C43 C42 116.6(2) . . ?
C44 C43 C42 118.5(2) . . ?
C43 C44 C47 120.8(2) . . ?
C43 C44 H44A 119.6 . . ?
C47 C44 H44A 119.6 . . ?
C47 C45 C46 114.7(2) . . ?
C47 C45 H45A 108.6 . . ?
C46 C45 H45A 108.6 . . ?
C47 C45 H45B 108.6 . . ?
C46 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
N3 C46 C45 113.1(2) . . ?
N3 C46 H46A 109 . . ?
C45 C46 H46A 109 . . ?
N3 C46 H46B 109 . . ?
C45 C46 H46B 109 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C44 120.0(2) . . ?
C48 C47 C45 120.5(2) . . ?
C44 C47 C45 119.4(2) . . ?
C47 C48 C41 119.3(2) . . ?
C47 C48 C40 120.9(2) . . ?
C41 C48 C40 119.8(2) . . ?
N3 C49 H49A 109.5 . . ?
N3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C40 114.53(19) . . ?
C51 C50 H50A 108.6 . . ?
C40 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C40 C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
C56 C51 C52 118.5(2) . . ?
C56 C51 C50 120.7(2) . . ?
C52 C51 C50 120.7(2) . . ?
C53 C52 C51 121.0(2) . . ?
C53 C52 H52A 119.5 . . ?
C51 C52 H52A 119.5 . . ?
C54 C53 C52 119.1(2) . . ?
C54 C53 H53A 120.4 . . ?
C52 C53 H53A 120.5 . . ?
C55 C54 C53 121.1(2) . . ?
C55 C54 O11 118.0(2) . . ?
C53 C54 O11 120.8(2) . . ?
C54 C55 C56 119.2(2) . . ?
C54 C55 H55A 120.4 . . ?
C56 C55 H55A 120.4 . . ?
C51 C56 C55 121.1(2) . . ?
C51 C56 H56A 119.4 . . ?
C55 C56 H56A 119.4 . . ?
O11 C57 C62 124.6(2) . . ?
O11 C57 C58 114.90(19) . . ?
C62 C57 C58 120.4(2) . . ?
O12 C58 C59 125.9(2) . . ?
O12 C58 C57 115.3(2) . . ?
C59 C58 C57 118.8(2) . . ?
C58 C59 C60 120.1(2) . . ?
C58 C59 H59A 119.9 . . ?
C60 C59 H59A 119.9 . . ?
C61 C60 C59 121.3(2) . . ?
C61 C60 H60A 119.4 . . ?
C59 C60 H60A 119.4 . . ?
C60 C61 C62 118.2(2) . . ?
C60 C61 C64 122.6(2) . . ?
C62 C61 C64 119.2(2) . . ?
C57 C62 C61 121.1(2) . . ?
C57 C62 H62A 119.4 . . ?
C61 C62 H62A 119.4 . . ?
O12 C63 H63A 109.5 . . ?
O12 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
O12 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 C65 114.0(2) . . ?
C61 C64 H64A 108.7 . . ?
C65 C64 H64A 108.7 . . ?
C61 C64 H64B 108.7 . . ?
C65 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
N4 C65 C69 113.49(18) . . ?
N4 C65 C64 109.95(19) . . ?
C69 C65 C64 111.40(19) . . ?
N4 C65 H65A 107.2 . . ?
C69 C65 H65A 107.2 . . ?
C64 C65 H65A 107.2 . . ?
N4 C66 C67 114.0(2) . . ?
N4 C66 H66A 108.7 . . ?
C67 C66 H66A 108.7 . . ?
N4 C66 H66B 108.7 . . ?
C67 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C68 C67 C66 110.69(19) . . ?
C68 C67 H67A 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 108.1 . . ?
C69 C68 C73 120.7(2) . . ?
C69 C68 C67 119.6(2) . . ?
C73 C68 C67 119.6(2) . . ?
C68 C69 C70 117.7(2) . . ?
C68 C69 C65 123.6(2) . . ?
C70 C69 C65 118.77(19) . . ?
C71 C70 O9 120.45(19) . . ?
C71 C70 C69 122.09(19) . . ?
O9 C70 C69 117.41(19) . . ?
C70 C71 O8 121.31(19) . . ?
C70 C71 C72 119.4(2) . . ?
O8 C71 C72 119.3(2) . . ?
O7 C72 C73 125.6(2) . . ?
O7 C72 C71 115.3(2) . . ?
C73 C72 C71 119.1(2) . . ?
C72 C73 C68 120.8(2) . . ?
C72 C73 H73A 119.6 . . ?
C68 C73 H73A 119.6 . . ?
N4 C74 H74A 109.5 . . ?
N4 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N4 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O7 C75 H75A 109.5 . . ?
O7 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O7 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O8 C76 H76A 109.5 . . ?
O8 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O8 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O10 C77 H77A 109.5 . . ?
O10 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O10 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O13 C79 C78 122.2(4) . . ?
O13 C79 C80 120.5(4) . . ?
C78 C79 C80 117.3(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O14 C82 C81 121.1(3) . . ?
O14 C82 C83 122.9(3) . . ?
C81 C82 C83 116.0(3) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11B N1 C2 C10 -75.0(6) . . . . ?
C8A N1 C2 C10 0.6(4) . . . . ?
C11A N1 C2 C10 -122.1(3) . . . . ?
C8B N1 C2 C10 51.7(4) . . . . ?
C11B N1 C2 C12 161.0(5) . . . . ?
C8A N1 C2 C12 -123.4(3) . . . . ?
C11A N1 C2 C12 114.0(3) . . . . ?
C8B N1 C2 C12 -72.3(4) . . . . ?
C10 C3 C4 O3 -177.8(2) . . . . ?
C10 C3 C4 C5 -1.0(3) . . . . ?
C32 O3 C4 C3 -130.7(2) . . . . ?
C32 O3 C4 C5 52.5(3) . . . . ?
C39 O4 C5 C6 5.0(3) . . . . ?
C39 O4 C5 C4 -174.8(2) . . . . ?
C3 C4 C5 O4 -177.2(2) . . . . ?
O3 C4 C5 O4 -0.5(3) . . . . ?
C3 C4 C5 C6 3.0(3) . . . . ?
O3 C4 C5 C6 179.67(19) . . . . ?
O4 C5 C6 C9 178.5(2) . . . . ?
C4 C5 C6 C9 -1.7(3) . . . . ?
C11B N1 C8A C7 148.6(5) . . . . ?
C2 N1 C8A C7 42.7(4) . . . . ?
C11A N1 C8A C7 167.9(3) . . . . ?
C8B N1 C8A C7 -45.1(4) . . . . ?
C8B C7 C8A N1 48.1(4) . . . . ?
C9 C7 C8A N1 -59.6(4) . . . . ?
C9 C7 C8B N1 46.5(6) . . . . ?
C8A C7 C8B N1 -46.8(4) . . . . ?
C11B N1 C8B C7 63.6(7) . . . . ?
C8A N1 C8B C7 49.7(4) . . . . ?
C2 N1 C8B C7 -62.4(5) . . . . ?
C11A N1 C8B C7 108.0(6) . . . . ?
C5 C6 C9 C10 -1.6(3) . . . . ?
C5 C6 C9 C7 175.6(2) . . . . ?
C8B C7 C9 C10 -19.0(5) . . . . ?
C8A C7 C9 C10 33.1(4) . . . . ?
C8B C7 C9 C6 163.8(4) . . . . ?
C8A C7 C9 C6 -144.1(3) . . . . ?
C6 C9 C10 C3 3.5(3) . . . . ?
C7 C9 C10 C3 -173.7(2) . . . . ?
C6 C9 C10 C2 -172.6(2) . . . . ?
C7 C9 C10 C2 10.1(3) . . . . ?
C4 C3 C10 C9 -2.3(3) . . . . ?
C4 C3 C10 C2 173.8(2) . . . . ?
N1 C2 C10 C9 -28.9(3) . . . . ?
C12 C2 C10 C9 91.7(3) . . . . ?
N1 C2 C10 C3 155.0(2) . . . . ?
C12 C2 C10 C3 -84.4(3) . . . . ?
N1 C2 C12 C13 160.8(3) . . . . ?
C10 C2 C12 C13 35.4(4) . . . . ?
C2 C12 C13 C18 -96.7(3) . . . . ?
C2 C12 C13 C14 80.9(3) . . . . ?
C18 C13 C14 C15 -0.3(3) . . . . ?
C12 C13 C14 C15 -177.9(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C14 C15 C16 O5 -175.51(19) . . . . ?
C19 O5 C16 C15 -63.9(3) . . . . ?
C19 O5 C16 C17 120.4(2) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
O5 C16 C17 C18 175.83(19) . . . . ?
C16 C17 C18 C13 -0.4(3) . . . . ?
C14 C13 C18 C17 0.5(3) . . . . ?
C12 C13 C18 C17 178.2(2) . . . . ?
C16 O5 C19 C24 -27.2(4) . . . . ?
C16 O5 C19 C20 155.1(2) . . . . ?
C25 O6 C20 C21 7.7(4) . . . . ?
C25 O6 C20 C19 -172.2(2) . . . . ?
O5 C19 C20 O6 -1.8(3) . . . . ?
C24 C19 C20 O6 -179.5(2) . . . . ?
O5 C19 C20 C21 178.4(2) . . . . ?
C24 C19 C20 C21 0.6(4) . . . . ?
O6 C20 C21 C22 179.6(2) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C21 C22 C23 C26 177.7(2) . . . . ?
O5 C19 C24 C23 -177.8(2) . . . . ?
C20 C19 C24 C23 -0.2(4) . . . . ?
C22 C23 C24 C19 -0.3(4) . . . . ?
C26 C23 C24 C19 -177.8(2) . . . . ?
C22 C23 C26 C27 118.1(2) . . . . ?
C24 C23 C26 C27 -64.5(3) . . . . ?
C36 N2 C27 C31 -78.6(2) . . . . ?
C28 N2 C27 C31 44.7(3) . . . . ?
C36 N2 C27 C26 156.25(18) . . . . ?
C28 N2 C27 C26 -80.5(2) . . . . ?
C23 C26 C27 N2 -80.9(2) . . . . ?
C23 C26 C27 C31 152.51(19) . . . . ?
C36 N2 C28 C29 61.8(3) . . . . ?
C27 N2 C28 C29 -61.1(3) . . . . ?
N2 C28 C29 C30 46.5(3) . . . . ?
C28 C29 C30 C31 -17.8(3) . . . . ?
C28 C29 C30 C35 164.2(2) . . . . ?
C35 C30 C31 C32 2.0(3) . . . . ?
C29 C30 C31 C32 -176.1(2) . . . . ?
C35 C30 C31 C27 -177.3(2) . . . . ?
C29 C30 C31 C27 4.6(3) . . . . ?
N2 C27 C31 C30 -18.1(3) . . . . ?
C26 C27 C31 C30 107.0(2) . . . . ?
N2 C27 C31 C32 162.6(2) . . . . ?
C26 C27 C31 C32 -72.3(3) . . . . ?
C4 O3 C32 C33 50.7(3) . . . . ?
C4 O3 C32 C31 -133.3(2) . . . . ?
C30 C31 C32 C33 -6.0(3) . . . . ?
C27 C31 C32 C33 173.4(2) . . . . ?
C30 C31 C32 O3 178.1(2) . . . . ?
C27 C31 C32 O3 -2.5(3) . . . . ?
O3 C32 C33 O2 0.4(3) . . . . ?
C31 C32 C33 O2 -175.4(2) . . . . ?
O3 C32 C33 C34 -178.6(2) . . . . ?
C31 C32 C33 C34 5.7(3) . . . . ?
C38 O2 C33 C32 75.8(3) . . . . ?
C38 O2 C33 C34 -105.2(2) . . . . ?
C37 O1 C34 C35 -7.0(4) . . . . ?
C37 O1 C34 C33 173.1(2) . . . . ?
C32 C33 C34 O1 178.6(2) . . . . ?
O2 C33 C34 O1 -0.4(3) . . . . ?
C32 C33 C34 C35 -1.4(3) . . . . ?
O2 C33 C34 C35 179.7(2) . . . . ?
O1 C34 C35 C30 177.5(2) . . . . ?
C33 C34 C35 C30 -2.5(4) . . . . ?
C31 C30 C35 C34 2.1(4) . . . . ?
C29 C30 C35 C34 -179.8(2) . . . . ?
C46 N3 C40 C48 58.6(2) . . . . ?
C49 N3 C40 C48 -174.2(2) . . . . ?
C46 N3 C40 C50 -67.2(3) . . . . ?
C49 N3 C40 C50 60.0(3) . . . . ?
C48 C41 C42 C43 -2.8(3) . . . . ?
C48 C41 C42 O9 -179.75(19) . . . . ?
C70 O9 C42 C41 -128.7(2) . . . . ?
C70 O9 C42 C43 54.3(3) . . . . ?
C77 O10 C43 C44 10.3(3) . . . . ?
C77 O10 C43 C42 -168.5(2) . . . . ?
C41 C42 C43 O10 -176.8(2) . . . . ?
O9 C42 C43 O10 0.0(3) . . . . ?
C41 C42 C43 C44 4.3(3) . . . . ?
O9 C42 C43 C44 -178.85(19) . . . . ?
O10 C43 C44 C47 179.5(2) . . . . ?
C42 C43 C44 C47 -1.8(3) . . . . ?
C49 N3 C46 C45 172.7(2) . . . . ?
C40 N3 C46 C45 -59.0(3) . . . . ?
C47 C45 C46 N3 31.5(3) . . . . ?
C43 C44 C47 C48 -2.2(3) . . . . ?
C43 C44 C47 C45 173.5(2) . . . . ?
C46 C45 C47 C48 -7.6(4) . . . . ?
C46 C45 C47 C44 176.7(2) . . . . ?
C44 C47 C48 C41 3.7(3) . . . . ?
C45 C47 C48 C41 -172.0(2) . . . . ?
C44 C47 C48 C40 -174.4(2) . . . . ?
C45 C47 C48 C40 9.9(3) . . . . ?
C42 C41 C48 C47 -1.2(3) . . . . ?
C42 C41 C48 C40 176.9(2) . . . . ?
N3 C40 C48 C47 -34.3(3) . . . . ?
C50 C40 C48 C47 92.8(3) . . . . ?
N3 C40 C48 C41 147.7(2) . . . . ?
C50 C40 C48 C41 -85.3(3) . . . . ?
N3 C40 C50 C51 152.4(2) . . . . ?
C48 C40 C50 C51 28.2(3) . . . . ?
C40 C50 C51 C56 -91.2(3) . . . . ?
C40 C50 C51 C52 85.3(3) . . . . ?
C56 C51 C52 C53 0.1(3) . . . . ?
C50 C51 C52 C53 -176.5(2) . . . . ?
C51 C52 C53 C54 0.9(3) . . . . ?
C52 C53 C54 C55 -1.2(3) . . . . ?
C52 C53 C54 O11 -176.23(19) . . . . ?
C57 O11 C54 C55 119.0(2) . . . . ?
C57 O11 C54 C53 -65.8(3) . . . . ?
C53 C54 C55 C56 0.7(3) . . . . ?
O11 C54 C55 C56 175.80(19) . . . . ?
C52 C51 C56 C55 -0.7(3) . . . . ?
C50 C51 C56 C55 175.9(2) . . . . ?
C54 C55 C56 C51 0.3(3) . . . . ?
C54 O11 C57 C62 -20.8(4) . . . . ?
C54 O11 C57 C58 162.3(2) . . . . ?
C63 O12 C58 C59 -0.9(4) . . . . ?
C63 O12 C58 C57 179.4(2) . . . . ?
O11 C57 C58 O12 -3.4(3) . . . . ?
C62 C57 C58 O12 179.6(2) . . . . ?
O11 C57 C58 C59 176.9(2) . . . . ?
C62 C57 C58 C59 -0.1(4) . . . . ?
O12 C58 C59 C60 -179.4(2) . . . . ?
C57 C58 C59 C60 0.3(4) . . . . ?
C58 C59 C60 C61 -0.5(4) . . . . ?
C59 C60 C61 C62 0.6(4) . . . . ?
C59 C60 C61 C64 -179.9(2) . . . . ?
O11 C57 C62 C61 -176.5(2) . . . . ?
C58 C57 C62 C61 0.1(4) . . . . ?
C60 C61 C62 C57 -0.4(4) . . . . ?
C64 C61 C62 C57 -179.9(2) . . . . ?
C60 C61 C64 C65 109.4(3) . . . . ?
C62 C61 C64 C65 -71.1(3) . . . . ?
C74 N4 C65 C69 -84.7(3) . . . . ?
C66 N4 C65 C69 39.5(3) . . . . ?
C74 N4 C65 C64 149.8(2) . . . . ?
C66 N4 C65 C64 -86.0(2) . . . . ?
C61 C64 C65 N4 -82.9(2) . . . . ?
C61 C64 C65 C69 150.4(2) . . . . ?
C74 N4 C66 C67 62.6(3) . . . . ?
C65 N4 C66 C67 -61.4(3) . . . . ?
N4 C66 C67 C68 50.6(3) . . . . ?
C66 C67 C68 C69 -20.7(3) . . . . ?
C66 C67 C68 C73 159.7(2) . . . . ?
C73 C68 C69 C70 1.5(3) . . . . ?
C67 C68 C69 C70 -178.2(2) . . . . ?
C73 C68 C69 C65 -177.8(2) . . . . ?
C67 C68 C69 C65 2.5(4) . . . . ?
N4 C65 C69 C68 -11.6(3) . . . . ?
C64 C65 C69 C68 113.1(2) . . . . ?
N4 C65 C69 C70 169.1(2) . . . . ?
C64 C65 C69 C70 -66.2(3) . . . . ?
C42 O9 C70 C71 55.5(3) . . . . ?
C42 O9 C70 C69 -127.0(2) . . . . ?
C68 C69 C70 C71 -5.4(3) . . . . ?
C65 C69 C70 C71 173.9(2) . . . . ?
C68 C69 C70 O9 177.1(2) . . . . ?
C65 C69 C70 O9 -3.5(3) . . . . ?
O9 C70 C71 O8 1.8(3) . . . . ?
C69 C70 C71 O8 -175.5(2) . . . . ?
O9 C70 C71 C72 -177.3(2) . . . . ?
C69 C70 C71 C72 5.3(4) . . . . ?
C76 O8 C71 C70 75.9(3) . . . . ?
C76 O8 C71 C72 -105.0(2) . . . . ?
C75 O7 C72 C73 -2.5(4) . . . . ?
C75 O7 C72 C71 177.3(3) . . . . ?
C70 C71 C72 O7 179.1(2) . . . . ?
O8 C71 C72 O7 -0.1(3) . . . . ?
C70 C71 C72 C73 -1.2(4) . . . . ?
O8 C71 C72 C73 179.6(2) . . . . ?
O7 C72 C73 C68 177.1(2) . . . . ?
C71 C72 C73 C68 -2.6(4) . . . . ?
C69 C68 C73 C72 2.4(4) . . . . ?
C67 C68 C73 C72 -177.9(2) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 996342'
