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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_e:\130911f\work\t

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H38 N2 O4'
_chemical_formula_weight         634.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.263(3)
_cell_length_b                   28.289(5)
_cell_length_c                   7.5628(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.171(10)
_cell_angle_gamma                90.00
_cell_volume                     3260.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3659
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      42.40

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9078
_exptl_absorpt_correction_T_max  0.9371
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13094
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         42.79
_reflns_number_total             2278
_reflns_number_gt                1750
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2278
_refine_ls_number_parameters     436
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.1105
_refine_ls_wR_factor_ref         0.3210
_refine_ls_wR_factor_gt          0.3010
_refine_ls_goodness_of_fit_ref   1.412
_refine_ls_restrained_S_all      1.462
_refine_ls_shift/su_max          3.544
_refine_ls_shift/su_mean         0.008

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
O3 O 0.6799(4) 1.0419(3) 0.2086(9) 0.110(2) Uani 1 1 d . . .
O4 O 0.8278(5) 0.9135(2) 0.0211(9) 0.092(2) Uani 1 1 d . . .
C25 C 0.4476(6) 0.9176(4) 0.1921(11) 0.069(2) Uani 1 1 d . . .
H25 H 0.3969 0.8998 0.2036 0.083 Uiso 1 1 calc R . .
C26 C 0.4496(7) 0.9635(4) 0.2528(11) 0.082(3) Uani 1 1 d . . .
H26 H 0.4008 0.9763 0.3034 0.098 Uiso 1 1 calc R . .
C27 C 0.5241(10) 0.9902(3) 0.2382(13) 0.089(3) Uani 1 1 d . . .
H27 H 0.5243 1.0216 0.2743 0.107 Uiso 1 1 calc R . .
C17 C 0.3610(8) 0.8426(3) -0.0413(11) 0.070(2) Uani 1 1 d . . .
H17 H 0.3556 0.8752 -0.0275 0.084 Uiso 1 1 calc R . .
C16 C 0.2886(7) 0.8179(4) -0.1023(11) 0.081(3) Uani 1 1 d . . .
H16 H 0.2353 0.8333 -0.1255 0.097 Uiso 1 1 calc R . .
C15 C 0.2954(7) 0.7695(4) -0.1292(10) 0.075(3) Uani 1 1 d . . .
H15 H 0.2468 0.7520 -0.1695 0.091 Uiso 1 1 calc R . .
C14 C 0.3752(8) 0.7479(3) -0.0953(10) 0.066(2) Uani 1 1 d . . .
H14 H 0.3803 0.7159 -0.1196 0.079 Uiso 1 1 calc R . .
C5 C 0.4779(6) 0.6681(4) 0.0823(9) 0.061(2) Uani 1 1 d . . .
H5 H 0.4237 0.6812 0.1043 0.073 Uiso 1 1 calc R . .
C4 C 0.4913(7) 0.6207(4) 0.1102(10) 0.069(2) Uani 1 1 d . . .
H4 H 0.4457 0.6018 0.1458 0.083 Uiso 1 1 calc R . .
C3 C 0.5744(8) 0.6006(3) 0.0850(10) 0.073(3) Uani 1 1 d . . .
H3 H 0.5839 0.5686 0.1055 0.087 Uiso 1 1 calc R . .
O1 O 0.7420(4) 0.5658(3) 0.0297(8) 0.101(2) Uani 1 1 d . . .
O2 O 0.8440(5) 0.7085(2) -0.1319(10) 0.103(2) Uani 1 1 d . . .
N2 N 0.7553(6) 0.9779(3) 0.1112(10) 0.076(2) Uani 1 1 d D . .
C10 C 0.6899(6) 0.7554(4) -0.0429(9) 0.058(2) Uani 1 1 d . . .
H10 H 0.7380 0.7746 -0.0613 0.069 Uiso 1 1 calc R . .
C8 C 0.6991(6) 0.7068(4) -0.0428(9) 0.053(2) Uani 1 1 d . . .
N1 N 0.7959(5) 0.6374(4) -0.0407(9) 0.072(2) Uani 1 1 d D . .
C23 C 0.5988(8) 0.9234(4) 0.1115(10) 0.061(2) Uani 1 1 d . . .
C24 C 0.5204(7) 0.8963(4) 0.1122(10) 0.057(2) Uani 1 1 d . . .
C28 C 0.5992(8) 0.9709(4) 0.1701(12) 0.068(2) Uani 1 1 d . . .
C18 C 0.4430(6) 0.8220(4) 0.0018(9) 0.052(2) Uani 1 1 d . . .
C13 C 0.4482(6) 0.7721(4) -0.0264(9) 0.054(2) Uani 1 1 d . . .
C2 C 0.6405(7) 0.6283(4) 0.0307(10) 0.063(2) Uani 1 1 d . . .
C7 C 0.6286(8) 0.6780(4) 0.0006(9) 0.055(2) Uani 1 1 d . . .
C29 C 0.6786(10) 0.9997(4) 0.1652(13) 0.084(3) Uani 1 1 d . . .
C30 C 0.7592(9) 0.9308(4) 0.0605(11) 0.074(3) Uani 1 1 d . . .
C22 C 0.6758(8) 0.9031(4) 0.0581(10) 0.059(2) Uani 1 1 d . . .
C21 C 0.6789(6) 0.8564(4) 0.0165(9) 0.064(2) Uani 1 1 d . . .
H21 H 0.7322 0.8429 -0.0096 0.077 Uiso 1 1 calc R . .
C20 C 0.6017(7) 0.8278(3) 0.0122(9) 0.053(2) Uani 1 1 d . . .
C11 C 0.6065(7) 0.7759(3) -0.0147(9) 0.052(2) Uani 1 1 d . . .
C9 C 0.7847(8) 0.6855(4) -0.0753(11) 0.071(3) Uani 1 1 d . . .
C31 C 0.8840(6) 0.6169(3) -0.0543(12) 0.091(3) Uani 1 1 d D . .
H31A H 0.9178 0.6366 -0.1306 0.109 Uiso 1 1 calc R . .
H31B H 0.8787 0.5858 -0.1077 0.109 Uiso 1 1 calc R . .
C32 C 0.9329(6) 0.6128(4) 0.1295(15) 0.117(4) Uani 1 1 d D . .
H32A H 0.9000 0.5918 0.2024 0.140 Uiso 1 1 calc R . .
H32B H 0.9897 0.5983 0.1147 0.140 Uiso 1 1 calc R . .
C33 C 0.9467(8) 0.6578(4) 0.2242(16) 0.142(4) Uani 1 1 d D . .
H33A H 0.8900 0.6704 0.2522 0.170 Uiso 1 1 calc R . .
H33B H 0.9731 0.6801 0.1457 0.170 Uiso 1 1 calc R . .
C34 C 1.0042(8) 0.6543(5) 0.3942(18) 0.161(5) Uani 1 1 d D . .
H34A H 1.0640 0.6475 0.3655 0.193 Uiso 1 1 calc R . .
H34B H 0.9838 0.6284 0.4653 0.193 Uiso 1 1 calc R . .
C19 C 0.5224(7) 0.8481(3) 0.0456(9) 0.053(2) Uani 1 1 d . . .
C12 C 0.5331(7) 0.7483(3) -0.0055(9) 0.054(2) Uani 1 1 d . . .
C6 C 0.5448(7) 0.6976(3) 0.0207(9) 0.055(2) Uani 1 1 d . . .
C1 C 0.7295(8) 0.6085(4) 0.0090(11) 0.071(3) Uani 1 1 d . . .
C37 C 0.8371(7) 1.0046(4) 0.1241(14) 0.105(3) Uani 1 1 d D . .
H37A H 0.8828 0.9845 0.1771 0.126 Uiso 1 1 calc R . .
H37B H 0.8300 1.0312 0.2031 0.126 Uiso 1 1 calc R . .
C38 C 0.8671(9) 1.0232(5) -0.051(3) 0.222(10) Uani 1 1 d D . .
H38A H 0.9150 1.0448 -0.0218 0.266 Uiso 1 1 calc R . .
H38B H 0.8924 0.9964 -0.1102 0.266 Uiso 1 1 calc R . .
C35 C 1.0027(15) 0.6999(7) 0.501(2) 0.241(10) Uani 1 1 d D . .
H35A H 1.0091 0.7264 0.4217 0.289 Uiso 1 1 calc R . .
H35B H 0.9457 0.7027 0.5514 0.289 Uiso 1 1 calc R . .
C36 C 1.0683(17) 0.7032(11) 0.640(4) 0.349(15) Uani 1 1 d D . .
H36A H 1.0735 0.6735 0.7010 0.524 Uiso 1 1 calc R . .
H36B H 1.0526 0.7274 0.7219 0.524 Uiso 1 1 calc R . .
H36C H 1.1234 0.7111 0.5922 0.524 Uiso 1 1 calc R . .
C40 C 0.8581(11) 1.0646(6) -0.3355(19) 0.178(6) Uani 1 1 d D . .
H40A H 0.9099 1.0828 -0.2991 0.213 Uiso 1 1 calc R . .
H40B H 0.8757 1.0389 -0.4108 0.213 Uiso 1 1 calc R . .
C39 C 0.8149(12) 1.0450(9) -0.173(2) 0.253(10) Uani 1 1 d D . .
H39A H 0.7861 1.0710 -0.1161 0.304 Uiso 1 1 calc R . .
H39B H 0.7696 1.0229 -0.2141 0.304 Uiso 1 1 calc R . .
C42 C 0.7987(17) 1.1437(9) -0.430(4) 0.317(16) Uani 1 1 d D . .
H42A H 0.8169 1.1538 -0.3121 0.475 Uiso 1 1 calc R . .
H42B H 0.7425 1.1572 -0.4631 0.475 Uiso 1 1 calc R . .
H42C H 0.8410 1.1538 -0.5109 0.475 Uiso 1 1 calc R . .
C41 C 0.7924(11) 1.0954(9) -0.433(3) 0.287(16) Uani 1 1 d D . .
H41A H 0.7915 1.0860 -0.5566 0.344 Uiso 1 1 calc R . .
H41B H 0.7354 1.0873 -0.3909 0.344 Uiso 1 1 calc R . .


_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
O3 C29 1.240(10) . ?
O4 C30 1.208(10) . ?
C25 C26 1.376(10) . ?
C25 C24 1.427(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(12) . ?
C27 H27 0.9300 . ?
C17 C16 1.367(10) . ?
C17 C18 1.402(11) . ?
C17 H17 0.9300 . ?
C16 C15 1.389(11) . ?
C16 H16 0.9300 . ?
C15 C14 1.373(10) . ?
C15 H15 0.9300 . ?
C14 C13 1.385(10) . ?
C14 H14 0.9300 . ?
C5 C4 1.371(10) . ?
C5 C6 1.416(10) . ?
C5 H5 0.9300 . ?
C4 C3 1.413(11) . ?
C4 H4 0.9300 . ?
C3 C2 1.357(10) . ?
C3 H3 0.9300 . ?
O1 C1 1.231(9) . ?
O2 C9 1.212(10) . ?
N2 C30 1.390(11) . ?
N2 C29 1.403(12) . ?
N2 C37 1.458(10) . ?
C10 C8 1.382(9) . ?
C10 C11 1.426(10) . ?
C10 H10 0.9300 . ?
C8 C7 1.403(10) . ?
C8 C9 1.471(12) . ?
N1 C1 1.372(11) . ?
N1 C9 1.394(11) . ?
N1 C31 1.475(9) . ?
C23 C22 1.389(11) . ?
C23 C28 1.414(11) . ?
C23 C24 1.422(11) . ?
C24 C19 1.453(11) . ?
C28 C29 1.463(12) . ?
C18 C13 1.431(10) . ?
C18 C19 1.442(10) . ?
C13 C12 1.461(10) . ?
C2 C7 1.435(10) . ?
C2 C1 1.487(11) . ?
C7 C6 1.409(10) . ?
C30 C22 1.492(12) . ?
C22 C21 1.360(10) . ?
C21 C20 1.428(11) . ?
C21 H21 0.9300 . ?
C20 C19 1.376(10) . ?
C20 C11 1.484(10) . ?
C11 C12 1.371(9) . ?
C31 C32 1.545(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.470(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.520(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.523(15) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C12 C6 1.460(11) . ?
C37 C38 1.519(15) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.337(15) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C35 C36 1.414(18) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C40 C41 1.492(17) . ?
C40 C39 1.529(15) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C42 C41 1.370(17) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?

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
C26 C25 C24 122.4(8) . . ?
C26 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C27 C26 C25 119.7(8) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 121.0(9) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C16 C17 C18 124.0(8) . . ?
C16 C17 H17 118.0 . . ?
C18 C17 H17 118.0 . . ?
C17 C16 C15 119.2(8) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C14 C15 C16 118.9(7) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C14 C13 122.6(8) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C4 C5 C6 121.5(8) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C4 C3 120.0(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 C4 119.8(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C30 N2 C29 123.4(9) . . ?
C30 N2 C37 117.8(9) . . ?
C29 N2 C37 118.6(9) . . ?
C8 C10 C11 119.8(7) . . ?
C8 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C8 C7 119.9(8) . . ?
C10 C8 C9 119.9(10) . . ?
C7 C8 C9 120.1(11) . . ?
C1 N1 C9 123.3(8) . . ?
C1 N1 C31 118.3(9) . . ?
C9 N1 C31 118.3(9) . . ?
C22 C23 C28 119.7(11) . . ?
C22 C23 C24 120.2(9) . . ?
C28 C23 C24 120.0(11) . . ?
C23 C24 C25 116.6(9) . . ?
C23 C24 C19 118.1(9) . . ?
C25 C24 C19 125.0(11) . . ?
C27 C28 C23 119.9(10) . . ?
C27 C28 C29 119.5(11) . . ?
C23 C28 C29 120.6(11) . . ?
C17 C18 C13 115.6(8) . . ?
C17 C18 C19 124.6(10) . . ?
C13 C18 C19 119.1(8) . . ?
C14 C13 C18 119.5(8) . . ?
C14 C13 C12 120.3(10) . . ?
C18 C13 C12 119.6(8) . . ?
C3 C2 C7 121.6(9) . . ?
C3 C2 C1 120.9(11) . . ?
C7 C2 C1 117.4(10) . . ?
C8 C7 C6 120.7(9) . . ?
C8 C7 C2 120.9(10) . . ?
C6 C7 C2 118.4(10) . . ?
O3 C29 N2 120.0(11) . . ?
O3 C29 C28 122.0(12) . . ?
N2 C29 C28 118.0(10) . . ?
O4 C30 N2 120.5(10) . . ?
O4 C30 C22 122.3(10) . . ?
N2 C30 C22 117.1(10) . . ?
C21 C22 C23 120.7(9) . . ?
C21 C22 C30 118.1(11) . . ?
C23 C22 C30 121.0(10) . . ?
C22 C21 C20 121.1(8) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C19 C20 C21 119.5(8) . . ?
C19 C20 C11 119.3(9) . . ?
C21 C20 C11 121.1(10) . . ?
C12 C11 C10 121.0(8) . . ?
C12 C11 C20 120.6(9) . . ?
C10 C11 C20 118.4(10) . . ?
O2 C9 N1 120.2(10) . . ?
O2 C9 C8 121.8(10) . . ?
N1 C9 C8 117.9(10) . . ?
N1 C31 C32 111.3(7) . . ?
N1 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
N1 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 115.0(8) . . ?
C33 C32 H32A 108.5 . . ?
C31 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C31 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 C34 114.6(10) . . ?
C32 C33 H33A 108.6 . . ?
C34 C33 H33A 108.6 . . ?
C32 C33 H33B 108.6 . . ?
C34 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C35 111.8(12) . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C20 C19 C18 118.8(9) . . ?
C20 C19 C24 119.4(8) . . ?
C18 C19 C24 121.7(10) . . ?
C11 C12 C6 118.2(9) . . ?
C11 C12 C13 117.1(9) . . ?
C6 C12 C13 124.7(10) . . ?
C7 C6 C5 118.6(9) . . ?
C7 C6 C12 118.5(9) . . ?
C5 C6 C12 122.6(10) . . ?
O1 C1 N1 120.6(10) . . ?
O1 C1 C2 119.5(11) . . ?
N1 C1 C2 119.9(9) . . ?
N2 C37 C38 114.8(9) . . ?
N2 C37 H37A 108.6 . . ?
C38 C37 H37A 108.6 . . ?
N2 C37 H37B 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.5 . . ?
C39 C38 C37 124.5(14) . . ?
C39 C38 H38A 106.2 . . ?
C37 C38 H38A 106.2 . . ?
C39 C38 H38B 106.2 . . ?
C37 C38 H38B 106.2 . . ?
H38A C38 H38B 106.4 . . ?
C36 C35 C34 114.9(15) . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C41 C40 C39 107.5(16) . . ?
C41 C40 H40A 110.2 . . ?
C39 C40 H40A 110.2 . . ?
C41 C40 H40B 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C38 C39 C40 117.1(16) . . ?
C38 C39 H39A 108.0 . . ?
C40 C39 H39A 108.0 . . ?
C38 C39 H39B 108.0 . . ?
C40 C39 H39B 108.0 . . ?
H39A C39 H39B 107.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C42 C41 C40 121.8(18) . . ?
C42 C41 H41A 106.9 . . ?
C40 C41 H41A 106.9 . . ?
C42 C41 H41B 106.9 . . ?
C40 C41 H41B 106.9 . . ?
H41A C41 H41B 106.7 . . ?

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
C24 C25 C26 C27 -0.5(12) . . . . ?
C25 C26 C27 C28 -2.9(13) . . . . ?
C18 C17 C16 C15 -1.9(12) . . . . ?
C17 C16 C15 C14 -0.6(11) . . . . ?
C16 C15 C14 C13 3.5(11) . . . . ?
C6 C5 C4 C3 2.8(10) . . . . ?
C5 C4 C3 C2 -0.9(11) . . . . ?
C11 C10 C8 C7 -5.7(10) . . . . ?
C11 C10 C8 C9 178.8(6) . . . . ?
C22 C23 C24 C25 171.4(6) . . . . ?
C28 C23 C24 C25 -6.8(10) . . . . ?
C22 C23 C24 C19 -3.7(10) . . . . ?
C28 C23 C24 C19 178.1(6) . . . . ?
C26 C25 C24 C23 5.3(11) . . . . ?
C26 C25 C24 C19 180.0(7) . . . . ?
C26 C27 C28 C23 1.3(13) . . . . ?
C26 C27 C28 C29 -176.8(7) . . . . ?
C22 C23 C28 C27 -174.5(7) . . . . ?
C24 C23 C28 C27 3.8(11) . . . . ?
C22 C23 C28 C29 3.6(11) . . . . ?
C24 C23 C28 C29 -178.2(7) . . . . ?
C16 C17 C18 C13 1.6(10) . . . . ?
C16 C17 C18 C19 172.1(7) . . . . ?
C15 C14 C13 C18 -3.8(10) . . . . ?
C15 C14 C13 C12 -175.3(7) . . . . ?
C17 C18 C13 C14 1.2(9) . . . . ?
C19 C18 C13 C14 -169.9(6) . . . . ?
C17 C18 C13 C12 172.8(6) . . . . ?
C19 C18 C13 C12 1.7(9) . . . . ?
C4 C3 C2 C7 1.0(10) . . . . ?
C4 C3 C2 C1 177.9(6) . . . . ?
C10 C8 C7 C6 8.7(10) . . . . ?
C9 C8 C7 C6 -175.8(6) . . . . ?
C10 C8 C7 C2 -169.4(6) . . . . ?
C9 C8 C7 C2 6.1(10) . . . . ?
C3 C2 C7 C8 175.2(7) . . . . ?
C1 C2 C7 C8 -1.7(9) . . . . ?
C3 C2 C7 C6 -2.9(10) . . . . ?
C1 C2 C7 C6 -179.9(6) . . . . ?
C30 N2 C29 O3 -180.0(7) . . . . ?
C37 N2 C29 O3 5.9(12) . . . . ?
C30 N2 C29 C28 0.7(11) . . . . ?
C37 N2 C29 C28 -173.4(7) . . . . ?
C27 C28 C29 O3 -5.1(13) . . . . ?
C23 C28 C29 O3 176.9(7) . . . . ?
C27 C28 C29 N2 174.2(8) . . . . ?
C23 C28 C29 N2 -3.8(11) . . . . ?
C29 N2 C30 O4 -177.4(8) . . . . ?
C37 N2 C30 O4 -3.2(11) . . . . ?
C29 N2 C30 C22 2.4(11) . . . . ?
C37 N2 C30 C22 176.6(7) . . . . ?
C28 C23 C22 C21 174.1(6) . . . . ?
C24 C23 C22 C21 -4.2(11) . . . . ?
C28 C23 C22 C30 -0.3(11) . . . . ?
C24 C23 C22 C30 -178.6(6) . . . . ?
O4 C30 C22 C21 2.6(11) . . . . ?
N2 C30 C22 C21 -177.2(6) . . . . ?
O4 C30 C22 C23 177.2(8) . . . . ?
N2 C30 C22 C23 -2.6(10) . . . . ?
C23 C22 C21 C20 5.2(10) . . . . ?
C30 C22 C21 C20 179.8(6) . . . . ?
C22 C21 C20 C19 1.9(10) . . . . ?
C22 C21 C20 C11 -173.5(6) . . . . ?
C8 C10 C11 C12 -6.7(10) . . . . ?
C8 C10 C11 C20 170.7(6) . . . . ?
C19 C20 C11 C12 -0.3(9) . . . . ?
C21 C20 C11 C12 175.1(6) . . . . ?
C19 C20 C11 C10 -177.8(6) . . . . ?
C21 C20 C11 C10 -2.3(9) . . . . ?
C1 N1 C9 O2 -174.3(8) . . . . ?
C31 N1 C9 O2 7.1(11) . . . . ?
C1 N1 C9 C8 5.1(10) . . . . ?
C31 N1 C9 C8 -173.5(7) . . . . ?
C10 C8 C9 O2 -12.8(11) . . . . ?
C7 C8 C9 O2 171.7(7) . . . . ?
C10 C8 C9 N1 167.8(6) . . . . ?
C7 C8 C9 N1 -7.7(10) . . . . ?
C1 N1 C31 C32 -80.4(9) . . . . ?
C9 N1 C31 C32 98.3(8) . . . . ?
N1 C31 C32 C33 -59.9(12) . . . . ?
C31 C32 C33 C34 -173.0(10) . . . . ?
C32 C33 C34 C35 -170.0(14) . . . . ?
C21 C20 C19 C18 166.0(6) . . . . ?
C11 C20 C19 C18 -18.5(9) . . . . ?
C21 C20 C19 C24 -9.8(10) . . . . ?
C11 C20 C19 C24 165.7(6) . . . . ?
C17 C18 C19 C20 -152.6(7) . . . . ?
C13 C18 C19 C20 17.6(9) . . . . ?
C17 C18 C19 C24 23.1(10) . . . . ?
C13 C18 C19 C24 -166.7(6) . . . . ?
C23 C24 C19 C20 10.6(9) . . . . ?
C25 C24 C19 C20 -164.0(7) . . . . ?
C23 C24 C19 C18 -165.0(6) . . . . ?
C25 C24 C19 C18 20.4(10) . . . . ?
C10 C11 C12 C6 15.5(9) . . . . ?
C20 C11 C12 C6 -161.9(6) . . . . ?
C10 C11 C12 C13 -163.2(6) . . . . ?
C20 C11 C12 C13 19.4(9) . . . . ?
C14 C13 C12 C11 151.5(7) . . . . ?
C18 C13 C12 C11 -20.0(9) . . . . ?
C14 C13 C12 C6 -27.2(10) . . . . ?
C18 C13 C12 C6 161.3(6) . . . . ?
C8 C7 C6 C5 -173.5(6) . . . . ?
C2 C7 C6 C5 4.6(9) . . . . ?
C8 C7 C6 C12 0.3(9) . . . . ?
C2 C7 C6 C12 178.4(5) . . . . ?
C4 C5 C6 C7 -4.7(10) . . . . ?
C4 C5 C6 C12 -178.3(6) . . . . ?
C11 C12 C6 C7 -12.3(9) . . . . ?
C13 C12 C6 C7 166.4(6) . . . . ?
C11 C12 C6 C5 161.3(7) . . . . ?
C13 C12 C6 C5 -20.0(10) . . . . ?
C9 N1 C1 O1 176.5(7) . . . . ?
C31 N1 C1 O1 -4.9(11) . . . . ?
C9 N1 C1 C2 -0.9(11) . . . . ?
C31 N1 C1 C2 177.8(6) . . . . ?
C3 C2 C1 O1 4.6(11) . . . . ?
C7 C2 C1 O1 -178.4(6) . . . . ?
C3 C2 C1 N1 -178.0(7) . . . . ?
C7 C2 C1 N1 -1.0(10) . . . . ?
C30 N2 C37 C38 81.1(12) . . . . ?
C29 N2 C37 C38 -104.4(11) . . . . ?
N2 C37 C38 C39 46(2) . . . . ?
C33 C34 C35 C36 -167(2) . . . . ?
C37 C38 C39 C40 175.5(14) . . . . ?
C41 C40 C39 C38 -169(2) . . . . ?
C39 C40 C41 C42 106(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        42.79
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.115
_database_code_depnum_ccdc_archive 'CCDC 1012844'
#######################################################################
#
#                 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_e:\130912g\work\t

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H32 N2 O5'
_chemical_formula_weight         608.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   12.7675(2)
_cell_length_b                   31.0308(5)
_cell_length_c                   7.55930(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.9960(10)
_cell_angle_gamma                90.00
_cell_volume                     2987.61(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9226
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      51.23

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8994
_exptl_absorpt_correction_T_max  0.9313
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20731
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         51.28
_reflns_number_total             3177
_reflns_number_gt                3002
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0406P)²+3.3300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3177
_refine_ls_number_parameters     468
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8439(4) 0.24794(18) 0.6147(6) 0.0811(13) Uani 1 1 d D . .
H1 H 0.9037 0.2648 0.5939 0.097 Uiso 0.708(7) 1 d PR A 1
C2 C 0.8538(3) 0.20395(18) 0.6384(5) 0.0796(13) Uani 1 1 d D A .
H2 H 0.9213 0.1910 0.6302 0.096 Uiso 0.292(7) 1 d PR A 2
C3 C 0.7671(3) 0.17945(14) 0.6712(5) 0.0689(11) Uani 1 1 d . . .
H3 H 0.7744 0.1498 0.6834 0.083 Uiso 1 1 calc R A .
C4 C 0.6677(3) 0.19830(12) 0.6867(5) 0.0584(10) Uani 1 1 d . A .
C5 C 0.6588(3) 0.24350(12) 0.6636(4) 0.0569(10) Uani 1 1 d . . .
C6 C 0.7485(3) 0.26662(14) 0.6252(5) 0.0687(11) Uani 1 1 d . A .
H6 H 0.7424 0.2961 0.6060 0.082 Uiso 1 1 calc R . .
C7 C 0.5561(3) 0.26365(11) 0.6537(4) 0.0544(10) Uani 1 1 d . A .
C8 C 0.4690(3) 0.23713(11) 0.6115(5) 0.0536(9) Uani 1 1 d . . .
C9 C 0.4781(3) 0.19050(11) 0.6334(4) 0.0530(9) Uani 1 1 d . A .
C10 C 0.5737(3) 0.17216(11) 0.6967(4) 0.0540(9) Uani 1 1 d . . .
C11 C 0.5747(3) 0.12763(12) 0.7536(5) 0.0584(10) Uani 1 1 d . A .
C12 C 0.6567(3) 0.10843(13) 0.8596(5) 0.0686(11) Uani 1 1 d . . .
H12 H 0.7145 0.1250 0.8985 0.082 Uiso 1 1 calc R A .
C13 C 0.6536(4) 0.06587(14) 0.9069(6) 0.0787(13) Uani 1 1 d . A .
H13 H 0.7084 0.0543 0.9793 0.094 Uiso 1 1 calc R . .
C14 C 0.5703(4) 0.03978(14) 0.8486(6) 0.0803(13) Uani 1 1 d . . .
H14 H 0.5718 0.0104 0.8735 0.096 Uiso 1 1 calc R A .
C15 C 0.4858(3) 0.05751(12) 0.7542(5) 0.0693(11) Uani 1 1 d . A .
C16 C 0.4855(3) 0.10168(11) 0.7094(5) 0.0584(10) Uani 1 1 d . . .
C17 C 0.3940(3) 0.12037(11) 0.6262(5) 0.0600(10) Uani 1 1 d . A .
C18 C 0.3899(3) 0.16370(11) 0.5966(5) 0.0582(10) Uani 1 1 d . . .
H18 H 0.3273 0.1760 0.5508 0.070 Uiso 1 1 calc R A .
C19 C 0.3003(4) 0.09416(13) 0.5768(6) 0.0741(12) Uani 1 1 d . . .
C20 C 0.3934(4) 0.03040(14) 0.7029(6) 0.0809(13) Uani 1 1 d . . .
C21 C 0.3726(3) 0.25629(12) 0.5554(5) 0.0611(10) Uani 1 1 d . A .
H21 H 0.3162 0.2386 0.5196 0.073 Uiso 1 1 calc R . .
C22 C 0.3588(3) 0.29995(12) 0.5516(5) 0.0627(10) Uani 1 1 d . . .
C23 C 0.4402(3) 0.32712(11) 0.6198(5) 0.0589(10) Uani 1 1 d . A .
C24 C 0.5389(3) 0.30935(11) 0.6766(5) 0.0574(10) Uani 1 1 d . . .
C25 C 0.6127(3) 0.33756(13) 0.7649(5) 0.0679(11) Uani 1 1 d . A .
H25 H 0.6771 0.3267 0.8092 0.081 Uiso 1 1 calc R . .
C26 C 0.5912(4) 0.38034(14) 0.7866(6) 0.0776(13) Uani 1 1 d . . .
H26 H 0.6407 0.3979 0.8472 0.093 Uiso 1 1 calc R A .
C27 C 0.4962(4) 0.39795(13) 0.7190(6) 0.0791(13) Uani 1 1 d . A .
H27 H 0.4837 0.4273 0.7296 0.095 Uiso 1 1 calc R . .
C28 C 0.4214(4) 0.37171(12) 0.6368(5) 0.0680(11) Uani 1 1 d . . .
C29 C 0.3200(4) 0.39007(14) 0.5704(6) 0.0783(13) Uani 1 1 d . A .
C30 C 0.2572(4) 0.31762(14) 0.4861(6) 0.0801(13) Uani 1 1 d . A .
C31 C 0.2104(4) 0.02340(15) 0.5719(7) 0.0995(16) Uani 1 1 d D . .
H31A H 0.1493 0.0419 0.5537 0.119 Uiso 0.56(2) 1 calc PR A 1
H31B H 0.1986 0.0040 0.6690 0.119 Uiso 0.56(2) 1 calc PR A 1
H31C H 0.1475 0.0401 0.5879 0.119 Uiso 0.44(2) 1 d PR A 2
H31D H 0.2097 -0.0017 0.6483 0.119 Uiso 0.44(2) 1 d PR A 2
C32 C 0.2238(11) -0.0022(7) 0.407(2) 0.132(8) Uani 0.56(2) 1 d PD A 1
H32A H 0.2826 -0.0218 0.4269 0.159 Uiso 0.56(2) 1 calc PR A 1
H32B H 0.2393 0.0171 0.3111 0.159 Uiso 0.56(2) 1 calc PR A 1
C33 C 0.1243(18) -0.0279(6) 0.354(3) 0.184(12) Uani 0.56(2) 1 d PD A 1
H33A H 0.1431 -0.0563 0.3124 0.221 Uiso 0.56(2) 1 calc PR A 1
H33B H 0.0831 -0.0314 0.4556 0.221 Uiso 0.56(2) 1 calc PR A 1
C34 C 0.0604(12) -0.0047(5) 0.209(3) 0.172(7) Uani 0.56(2) 1 d PD A 1
H34A H 0.0479 0.0244 0.2455 0.259 Uiso 0.56(2) 1 calc PR A 1
H34B H -0.0055 -0.0192 0.1854 0.259 Uiso 0.56(2) 1 calc PR A 1
H34C H 0.0980 -0.0043 0.1032 0.259 Uiso 0.56(2) 1 calc PR A 1
C32' C 0.215(2) 0.0088(11) 0.384(3) 0.179(16) Uani 0.44(2) 1 d PD A 2
H32C H 0.2731 -0.0109 0.3768 0.215 Uiso 0.44(2) 1 calc PR A 2
H32D H 0.2278 0.0336 0.3104 0.215 Uiso 0.44(2) 1 calc PR A 2
C33' C 0.1135(19) -0.0138(8) 0.307(3) 0.122(10) Uani 0.44(2) 1 d PD A 2
H33C H 0.0533 0.0043 0.3250 0.146 Uiso 0.44(2) 1 calc PR A 2
H33D H 0.1173 -0.0182 0.1810 0.146 Uiso 0.44(2) 1 calc PR A 2
C34' C 0.1006(14) -0.0554(7) 0.395(3) 0.162(9) Uani 0.44(2) 1 d PD A 2
H34D H 0.1659 -0.0708 0.4002 0.243 Uiso 0.44(2) 1 calc PR A 2
H34E H 0.0477 -0.0719 0.3288 0.243 Uiso 0.44(2) 1 calc PR A 2
H34F H 0.0797 -0.0507 0.5129 0.243 Uiso 0.44(2) 1 calc PR A 2
C35 C 0.1379(4) 0.37937(16) 0.4482(8) 0.1060(17) Uani 1 1 d D A .
H35A H 0.1077 0.3640 0.3451 0.127 Uiso 1 1 calc R . .
H35B H 0.1432 0.4096 0.4178 0.127 Uiso 1 1 calc R . .
C36 C 0.0667(4) 0.3739(2) 0.6059(8) 0.138(2) Uani 1 1 d D . .
H36A H 0.0671 0.3438 0.6397 0.166 Uiso 1 1 calc R . .
H36B H 0.0977 0.3901 0.7061 0.166 Uiso 1 1 calc R . .
C37 C -0.0398(5) 0.3873(3) 0.5737(10) 0.173(3) Uani 1 1 d D . .
H37A H -0.0720 0.3713 0.4740 0.207 Uiso 1 1 calc R . .
H37B H -0.0416 0.4177 0.5426 0.207 Uiso 1 1 calc R . .
C38 C -0.1022(6) 0.3803(3) 0.7338(10) 0.174(3) Uani 1 1 d D . .
H38A H -0.1058 0.3500 0.7586 0.261 Uiso 1 1 calc R . .
H38B H -0.1719 0.3915 0.7104 0.261 Uiso 1 1 calc R . .
H38C H -0.0685 0.3949 0.8342 0.261 Uiso 1 1 calc R . .
C76 C 1.0349(5) 0.2066(3) 0.5578(12) 0.097(3) Uani 0.708(7) 1 d PD A 1
H76A H 1.0157 0.2191 0.4440 0.145 Uiso 0.708(7) 1 calc PR A 1
H76B H 1.0923 0.1870 0.5477 0.145 Uiso 0.708(7) 1 calc PR A 1
H76C H 1.0558 0.2290 0.6405 0.145 Uiso 0.708(7) 1 calc PR A 1
O1 O 0.9467(3) 0.18384(13) 0.6195(6) 0.0852(17) Uani 0.708(7) 1 d PD A 1
C76' C 1.0278(10) 0.2402(7) 0.548(3) 0.103(7) Uani 0.292(7) 1 d PD A 2
H76D H 1.0599 0.2312 0.6606 0.155 Uiso 0.292(7) 1 calc PR A 2
H76E H 1.0757 0.2582 0.4892 0.155 Uiso 0.292(7) 1 calc PR A 2
H76F H 1.0107 0.2153 0.4763 0.155 Uiso 0.292(7) 1 calc PR A 2
O1' O 0.9351(7) 0.2636(3) 0.5746(13) 0.088(4) Uani 0.292(7) 1 d PD A 2
N1 N 0.2427(3) 0.36204(11) 0.5008(5) 0.0788(10) Uani 1 1 d D . .
N2 N 0.3054(3) 0.05036(10) 0.6191(5) 0.0825(11) Uani 1 1 d D A .
O2 O 0.2209(3) 0.10941(9) 0.5040(5) 0.1007(11) Uani 1 1 d . A .
O3 O 0.3911(3) -0.00807(10) 0.7310(5) 0.1141(13) Uani 1 1 d . A .
O4 O 0.3028(3) 0.42890(10) 0.5699(5) 0.1086(12) Uani 1 1 d . . .
O5 O 0.1865(3) 0.29533(11) 0.4207(6) 0.1206(14) Uani 1 1 d . . .


_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
C1 O1' 1.316(8) . ?
C1 C6 1.357(6) . ?
C1 C2 1.382(6) . ?
C1 H1 0.9482 . ?
C2 O1 1.356(5) . ?
C2 C3 1.380(6) . ?
C2 H2 0.9563 . ?
C3 C4 1.409(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(5) . ?
C4 C10 1.455(5) . ?
C5 C6 1.398(5) . ?
C5 C7 1.449(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.403(5) . ?
C7 C24 1.447(5) . ?
C8 C21 1.405(5) . ?
C8 C9 1.460(5) . ?
C9 C10 1.400(5) . ?
C9 C18 1.412(5) . ?
C10 C11 1.447(5) . ?
C11 C12 1.406(5) . ?
C11 C16 1.416(5) . ?
C12 C13 1.370(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.412(5) . ?
C15 C20 1.478(6) . ?
C16 C17 1.412(5) . ?
C17 C18 1.364(5) . ?
C17 C19 1.472(5) . ?
C18 H18 0.9300 . ?
C19 O2 1.216(5) . ?
C19 N2 1.396(5) . ?
C20 O3 1.213(5) . ?
C20 N2 1.396(5) . ?
C21 C22 1.366(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.408(5) . ?
C22 C30 1.463(6) . ?
C23 C28 1.412(5) . ?
C23 C24 1.414(5) . ?
C24 C25 1.418(5) . ?
C25 C26 1.368(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.470(6) . ?
C29 O4 1.225(5) . ?
C29 N1 1.391(6) . ?
C30 O5 1.215(5) . ?
C30 N1 1.396(5) . ?
C31 N2 1.496(5) . ?
C31 C32' 1.497(15) . ?
C31 C32 1.500(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C32 C33 1.530(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.502(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32' C33' 1.544(17) . ?
C32' H32C 0.9700 . ?
C32' H32D 0.9700 . ?
C33' C34' 1.464(19) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34' H34D 0.9600 . ?
C34' H34E 0.9600 . ?
C34' H34F 0.9600 . ?
C35 N1 1.471(5) . ?
C35 C36 1.558(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.427(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.510(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C76 O1 1.435(6) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
O1 H2 0.4060 . ?
C76' O1' 1.415(10) . ?
C76' H76D 0.9600 . ?
C76' H76E 0.9600 . ?
C76' H76F 0.9600 . ?
O1' H1 0.4381 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1' C1 C6 132.0(7) . . ?
O1' C1 C2 108.6(6) . . ?
C6 C1 C2 119.3(4) . . ?
O1' C1 H1 12.2 . . ?
C6 C1 H1 120.7 . . ?
C2 C1 H1 120.0 . . ?
O1 C2 C3 118.9(5) . . ?
O1 C2 C1 120.9(5) . . ?
C3 C2 C1 120.0(4) . . ?
O1 C2 H2 3.6 . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 121.6(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C10 121.6(4) . . ?
C5 C4 C10 119.9(3) . . ?
C6 C5 C4 118.2(4) . . ?
C6 C5 C7 121.2(4) . . ?
C4 C5 C7 119.9(3) . . ?
C1 C6 C5 123.0(4) . . ?
C1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C8 C7 C24 118.5(3) . . ?
C8 C7 C5 117.3(3) . . ?
C24 C7 C5 124.1(3) . . ?
C7 C8 C21 119.0(3) . . ?
C7 C8 C9 120.0(3) . . ?
C21 C8 C9 121.0(3) . . ?
C10 C9 C18 119.5(3) . . ?
C10 C9 C8 120.2(3) . . ?
C18 C9 C8 120.3(3) . . ?
C9 C10 C11 118.6(3) . . ?
C9 C10 C4 117.3(3) . . ?
C11 C10 C4 123.9(3) . . ?
C12 C11 C16 116.7(3) . . ?
C12 C11 C10 124.4(4) . . ?
C16 C11 C10 118.9(3) . . ?
C13 C12 C11 121.6(4) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 C20 119.6(4) . . ?
C16 C15 C20 120.1(4) . . ?
C15 C16 C17 119.6(4) . . ?
C15 C16 C11 120.5(4) . . ?
C17 C16 C11 119.9(3) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 C19 118.8(4) . . ?
C16 C17 C19 121.2(3) . . ?
C17 C18 C9 121.9(3) . . ?
C17 C18 H18 119.1 . . ?
C9 C18 H18 119.1 . . ?
O2 C19 N2 120.4(4) . . ?
O2 C19 C17 122.5(4) . . ?
N2 C19 C17 117.1(4) . . ?
O3 C20 N2 119.2(4) . . ?
O3 C20 C15 122.9(4) . . ?
N2 C20 C15 117.9(4) . . ?
C22 C21 C8 122.3(4) . . ?
C22 C21 H21 118.8 . . ?
C8 C21 H21 118.8 . . ?
C21 C22 C23 119.7(4) . . ?
C21 C22 C30 119.3(4) . . ?
C23 C22 C30 121.0(4) . . ?
C22 C23 C28 119.6(4) . . ?
C22 C23 C24 119.8(3) . . ?
C28 C23 C24 120.6(4) . . ?
C23 C24 C25 116.8(3) . . ?
C23 C24 C7 119.0(3) . . ?
C25 C24 C7 124.0(4) . . ?
C26 C25 C24 121.6(4) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C23 120.3(4) . . ?
C27 C28 C29 119.6(4) . . ?
C23 C28 C29 120.0(4) . . ?
O4 C29 N1 119.5(4) . . ?
O4 C29 C28 122.4(5) . . ?
N1 C29 C28 118.1(4) . . ?
O5 C30 N1 119.7(4) . . ?
O5 C30 C22 122.8(4) . . ?
N1 C30 C22 117.5(4) . . ?
N2 C31 C32' 108.3(10) . . ?
N2 C31 C32 110.9(6) . . ?
C32' C31 C32 15(2) . . ?
N2 C31 H31A 109.5 . . ?
C32' C31 H31A 97.3 . . ?
C32 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
C32' C31 H31B 123.2 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.0 . . ?
N2 C31 H31C 109.7 . . ?
C32' C31 H31C 111.4 . . ?
C32 C31 H31C 122.0 . . ?
H31A C31 H31C 15.9 . . ?
H31B C31 H31C 93.6 . . ?
N2 C31 H31D 110.3 . . ?
C32' C31 H31D 108.9 . . ?
C32 C31 H31D 94.4 . . ?
H31A C31 H31D 121.3 . . ?
H31B C31 H31D 16.6 . . ?
H31C C31 H31D 108.2 . . ?
C31 C32 C33 110.7(12) . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 109.9(14) . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C31 C32' C33' 114.1(14) . . ?
C31 C32' H32C 108.7 . . ?
C33' C32' H32C 108.7 . . ?
C31 C32' H32D 108.7 . . ?
C33' C32' H32D 108.7 . . ?
H32C C32' H32D 107.6 . . ?
C34' C33' C32' 110(2) . . ?
C34' C33' H33C 109.6 . . ?
C32' C33' H33C 109.6 . . ?
C34' C33' H33D 109.6 . . ?
C32' C33' H33D 109.6 . . ?
H33C C33' H33D 108.1 . . ?
C33' C34' H34D 109.5 . . ?
C33' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C33' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
N1 C35 C36 108.8(4) . . ?
N1 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
N1 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C37 C36 C35 116.0(5) . . ?
C37 C36 H36A 108.3 . . ?
C35 C36 H36A 108.3 . . ?
C37 C36 H36B 108.3 . . ?
C35 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C36 C37 C38 111.8(6) . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C2 O1 C76 121.3(5) . . ?
C2 O1 H2 8.4 . . ?
C76 O1 H2 116.7 . . ?
O1' C76' H76D 109.5 . . ?
O1' C76' H76E 109.5 . . ?
H76D C76' H76E 109.5 . . ?
O1' C76' H76F 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 109.5 . . ?
C1 O1' C76' 127.3(11) . . ?
C1 O1' H1 27.2 . . ?
C76' O1' H1 152.6 . . ?
C29 N1 C30 123.6(4) . . ?
C29 N1 C35 118.8(4) . . ?
C30 N1 C35 117.5(4) . . ?
C20 N2 C19 124.0(4) . . ?
C20 N2 C31 118.3(3) . . ?
C19 N2 C31 117.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1' C1 C2 O1 0.0(7) . . . . ?
C6 C1 C2 O1 176.5(4) . . . . ?
O1' C1 C2 C3 -176.1(6) . . . . ?
C6 C1 C2 C3 0.4(6) . . . . ?
O1 C2 C3 C4 -178.0(4) . . . . ?
C1 C2 C3 C4 -1.9(6) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C2 C3 C4 C10 171.4(3) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C10 C4 C5 C6 -169.6(3) . . . . ?
C3 C4 C5 C7 171.5(3) . . . . ?
C10 C4 C5 C7 1.2(5) . . . . ?
O1' C1 C6 C5 177.2(7) . . . . ?
C2 C1 C6 C5 1.7(6) . . . . ?
C4 C5 C6 C1 -2.2(6) . . . . ?
C7 C5 C6 C1 -172.8(4) . . . . ?
C6 C5 C7 C8 150.9(3) . . . . ?
C4 C5 C7 C8 -19.7(5) . . . . ?
C6 C5 C7 C24 -26.2(5) . . . . ?
C4 C5 C7 C24 163.2(3) . . . . ?
C24 C7 C8 C21 13.7(5) . . . . ?
C5 C7 C8 C21 -163.6(3) . . . . ?
C24 C7 C8 C9 -163.6(3) . . . . ?
C5 C7 C8 C9 19.1(5) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C21 C8 C9 C10 -177.3(3) . . . . ?
C7 C8 C9 C18 178.0(3) . . . . ?
C21 C8 C9 C18 0.7(5) . . . . ?
C18 C9 C10 C11 -11.3(5) . . . . ?
C8 C9 C10 C11 166.6(3) . . . . ?
C18 C9 C10 C4 163.5(3) . . . . ?
C8 C9 C10 C4 -18.5(5) . . . . ?
C3 C4 C10 C9 -152.0(3) . . . . ?
C5 C4 C10 C9 17.8(5) . . . . ?
C3 C4 C10 C11 22.6(5) . . . . ?
C5 C4 C10 C11 -167.6(3) . . . . ?
C9 C10 C11 C12 -163.1(3) . . . . ?
C4 C10 C11 C12 22.3(6) . . . . ?
C9 C10 C11 C16 13.2(5) . . . . ?
C4 C10 C11 C16 -161.3(3) . . . . ?
C16 C11 C12 C13 4.5(6) . . . . ?
C10 C11 C12 C13 -179.0(4) . . . . ?
C11 C12 C13 C14 1.5(6) . . . . ?
C12 C13 C14 C15 -5.3(7) . . . . ?
C13 C14 C15 C16 2.9(6) . . . . ?
C13 C14 C15 C20 -175.6(4) . . . . ?
C14 C15 C16 C17 -174.2(4) . . . . ?
C20 C15 C16 C17 4.3(6) . . . . ?
C14 C15 C16 C11 3.3(6) . . . . ?
C20 C15 C16 C11 -178.3(4) . . . . ?
C12 C11 C16 C15 -6.8(5) . . . . ?
C10 C11 C16 C15 176.5(3) . . . . ?
C12 C11 C16 C17 170.6(3) . . . . ?
C10 C11 C16 C17 -6.0(5) . . . . ?
C15 C16 C17 C18 174.3(3) . . . . ?
C11 C16 C17 C18 -3.2(5) . . . . ?
C15 C16 C17 C19 -3.2(6) . . . . ?
C11 C16 C17 C19 179.3(4) . . . . ?
C16 C17 C18 C9 5.3(6) . . . . ?
C19 C17 C18 C9 -177.2(3) . . . . ?
C10 C9 C18 C17 2.1(5) . . . . ?
C8 C9 C18 C17 -175.8(3) . . . . ?
C18 C17 C19 O2 3.1(7) . . . . ?
C16 C17 C19 O2 -179.5(4) . . . . ?
C18 C17 C19 N2 -176.2(4) . . . . ?
C16 C17 C19 N2 1.3(6) . . . . ?
C14 C15 C20 O3 -4.9(7) . . . . ?
C16 C15 C20 O3 176.6(4) . . . . ?
C14 C15 C20 N2 175.0(4) . . . . ?
C16 C15 C20 N2 -3.5(6) . . . . ?
C7 C8 C21 C22 -4.4(6) . . . . ?
C9 C8 C21 C22 172.9(3) . . . . ?
C8 C21 C22 C23 -5.5(6) . . . . ?
C8 C21 C22 C30 178.0(4) . . . . ?
C21 C22 C23 C28 -171.9(4) . . . . ?
C30 C22 C23 C28 4.5(6) . . . . ?
C21 C22 C23 C24 5.8(6) . . . . ?
C30 C22 C23 C24 -177.8(4) . . . . ?
C22 C23 C24 C25 -172.0(3) . . . . ?
C28 C23 C24 C25 5.7(5) . . . . ?
C22 C23 C24 C7 3.6(5) . . . . ?
C28 C23 C24 C7 -178.7(3) . . . . ?
C8 C7 C24 C23 -13.3(5) . . . . ?
C5 C7 C24 C23 163.7(3) . . . . ?
C8 C7 C24 C25 161.9(3) . . . . ?
C5 C7 C24 C25 -21.0(5) . . . . ?
C23 C24 C25 C26 -3.0(5) . . . . ?
C7 C24 C25 C26 -178.4(4) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C25 C26 C27 C28 3.0(6) . . . . ?
C26 C27 C28 C23 -0.2(6) . . . . ?
C26 C27 C28 C29 178.1(4) . . . . ?
C22 C23 C28 C27 173.5(4) . . . . ?
C24 C23 C28 C27 -4.2(6) . . . . ?
C22 C23 C28 C29 -4.9(5) . . . . ?
C24 C23 C28 C29 177.4(3) . . . . ?
C27 C28 C29 O4 7.3(6) . . . . ?
C23 C28 C29 O4 -174.4(4) . . . . ?
C27 C28 C29 N1 -174.9(4) . . . . ?
C23 C28 C29 N1 3.5(6) . . . . ?
C21 C22 C30 O5 -6.2(7) . . . . ?
C23 C22 C30 O5 177.3(5) . . . . ?
C21 C22 C30 N1 173.7(4) . . . . ?
C23 C22 C30 N1 -2.7(6) . . . . ?
N2 C31 C32 C33 -177.0(13) . . . . ?
C32' C31 C32 C33 -94(5) . . . . ?
C31 C32 C33 C34 99(2) . . . . ?
N2 C31 C32' C33' -171(2) . . . . ?
C32 C31 C32' C33' 86(5) . . . . ?
C31 C32' C33' C34' -68(3) . . . . ?
N1 C35 C36 C37 -177.1(6) . . . . ?
C35 C36 C37 C38 179.4(6) . . . . ?
C3 C2 O1 C76 170.0(5) . . . . ?
C1 C2 O1 C76 -6.1(8) . . . . ?
C6 C1 O1' C76' -172.3(14) . . . . ?
C2 C1 O1' C76' 3.6(17) . . . . ?
O4 C29 N1 C30 176.1(4) . . . . ?
C28 C29 N1 C30 -1.8(6) . . . . ?
O4 C29 N1 C35 -7.4(6) . . . . ?
C28 C29 N1 C35 174.7(4) . . . . ?
O5 C30 N1 C29 -178.7(5) . . . . ?
C22 C30 N1 C29 1.4(6) . . . . ?
O5 C30 N1 C35 4.8(7) . . . . ?
C22 C30 N1 C35 -175.2(4) . . . . ?
C36 C35 N1 C29 -94.1(5) . . . . ?
C36 C35 N1 C30 82.6(6) . . . . ?
O3 C20 N2 C19 -178.5(4) . . . . ?
C15 C20 N2 C19 1.6(7) . . . . ?
O3 C20 N2 C31 1.7(7) . . . . ?
C15 C20 N2 C31 -178.1(4) . . . . ?
O2 C19 N2 C20 -179.8(4) . . . . ?
C17 C19 N2 C20 -0.5(6) . . . . ?
O2 C19 N2 C31 -0.1(7) . . . . ?
C17 C19 N2 C31 179.2(4) . . . . ?
C32' C31 N2 C20 -94.6(16) . . . . ?
C32 C31 N2 C20 -78.7(11) . . . . ?
C32' C31 N2 C19 85.6(16) . . . . ?
C32 C31 N2 C19 101.5(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        51.28
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.035
_database_code_depnum_ccdc_archive 'CCDC 1012845'
