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

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43.25 H32.50 Cl0.50 F6 O6'
_chemical_formula_weight         779.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   12.174(2)
_cell_length_b                   21.206(4)
_cell_length_c                   14.570(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.65(3)
_cell_angle_gamma                90.00
_cell_volume                     3757.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7748
_cell_measurement_theta_min      1.6971
_cell_measurement_theta_max      27.9344

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1610
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9716
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            37451
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         27.94
_reflns_number_total             8963
_reflns_number_gt                5215
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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)+(0.0734P)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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0106(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8963
_refine_ls_number_parameters     551
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1590
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_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
F1 F 0.65061(12) 0.19175(6) 1.31821(12) 0.0583(4) Uani 1 1 d . . .
F2 F 0.52970(11) 0.11958(7) 1.30923(12) 0.0632(5) Uani 1 1 d . . .
F3 F 0.65064(14) 0.11911(8) 1.41967(11) 0.0692(5) Uani 1 1 d . . .
F4 F 0.9120(7) 0.0747(3) 0.5052(4) 0.107(2) Uani 0.50 1 d PDU A 1
F5 F 0.9797(5) 0.0142(3) 0.6155(7) 0.080(2) Uani 0.50 1 d PDU A 1
F6 F 0.8153(4) 0.0098(2) 0.5669(4) 0.1012(14) Uani 0.50 1 d PDU A 1
F4' F 1.0176(3) 0.07725(17) 0.5566(3) 0.0785(11) Uani 0.50 1 d PDU A 2
F5' F 0.9361(6) 0.0013(3) 0.6139(6) 0.083(2) Uani 0.50 1 d PDU A 2
F6' F 0.8573(5) 0.0567(4) 0.5075(4) 0.092(2) Uani 0.50 1 d PDU A 2
O1 O 0.71508(12) 0.19469(7) 1.01328(12) 0.0411(4) Uani 1 1 d . . .
O2 O 0.87151(14) -0.00088(7) 0.93253(12) 0.0475(4) Uani 1 1 d . . .
O3 O 0.87935(13) 0.27956(7) 0.94816(12) 0.0425(4) Uani 1 1 d . . .
O4 O 1.15071(13) 0.13908(7) 0.85264(12) 0.0448(4) Uani 1 1 d . . .
O5 O 1.27945(13) 0.18801(9) 1.02567(14) 0.0567(5) Uani 1 1 d . . .
O6 O 1.29275(13) 0.28197(8) 1.09724(13) 0.0520(5) Uani 1 1 d . . .
C1 C 0.90127(17) 0.10406(10) 1.07490(15) 0.0331(5) Uani 1 1 d . . .
H1 H 0.9633 0.0736 1.0689 0.040 Uiso 1 1 calc R . .
C2 C 0.83033(17) 0.07739(10) 1.14890(16) 0.0322(5) Uani 1 1 d . . .
C3 C 0.83391(19) 0.01355(11) 1.16852(17) 0.0402(6) Uani 1 1 d . . .
H3 H 0.8762 -0.0135 1.1321 0.048 Uiso 1 1 calc R . .
C4 C 0.7772(2) -0.01176(11) 1.23998(18) 0.0474(6) Uani 1 1 d . . .
H4 H 0.7818 -0.0557 1.2525 0.057 Uiso 1 1 calc R . .
C5 C 0.71449(19) 0.02629(11) 1.29292(18) 0.0429(6) Uani 1 1 d . . .
H5 H 0.6760 0.0090 1.3423 0.051 Uiso 1 1 calc R . .
C6 C 0.70787(17) 0.09015(11) 1.27350(16) 0.0352(5) Uani 1 1 d . . .
C7 C 0.76571(17) 0.11580(10) 1.20258(16) 0.0337(5) Uani 1 1 d . . .
H7 H 0.7613 0.1598 1.1905 0.040 Uiso 1 1 calc R . .
C8 C 0.63655(19) 0.13002(11) 1.32950(18) 0.0401(6) Uani 1 1 d . . .
C9 C 0.84302(16) 0.10888(10) 0.97807(15) 0.0305(5) Uani 1 1 d . . .
C10 C 0.73161(17) 0.14313(11) 0.98069(15) 0.0327(5) Uani 1 1 d . . .
C11 C 0.64480(18) 0.10015(12) 0.94332(17) 0.0408(6) Uani 1 1 d . . .
C12 C 0.53277(19) 0.11195(14) 0.9297(2) 0.0551(7) Uani 1 1 d . . .
H12 H 0.5028 0.1522 0.9427 0.066 Uiso 1 1 calc R . .
C13 C 0.4667(2) 0.06343(17) 0.8969(2) 0.0737(10) Uani 1 1 d . . .
H13 H 0.3901 0.0704 0.8865 0.088 Uiso 1 1 calc R . .
C14 C 0.5108(3) 0.00394(17) 0.8785(2) 0.0765(10) Uani 1 1 d . . .
H14 H 0.4635 -0.0289 0.8567 0.092 Uiso 1 1 calc R . .
C15 C 0.6217(2) -0.00752(14) 0.8917(2) 0.0625(8) Uani 1 1 d . . .
H15 H 0.6518 -0.0477 0.8789 0.075 Uiso 1 1 calc R . .
C16 C 0.68842(19) 0.04177(12) 0.92428(17) 0.0423(6) Uani 1 1 d . . .
C17 C 0.80838(19) 0.04255(11) 0.94339(16) 0.0366(5) Uani 1 1 d . . .
C18 C 0.92875(17) 0.13278(10) 0.90895(15) 0.0302(5) Uani 1 1 d . . .
H18 H 0.9810 0.0966 0.9051 0.036 Uiso 1 1 calc R . .
C19 C 0.87993(17) 0.13856(10) 0.81123(15) 0.0306(5) Uani 1 1 d . . .
C20 C 0.80418(17) 0.18517(10) 0.78410(16) 0.0348(5) Uani 1 1 d . . .
H20 H 0.7800 0.2145 0.8282 0.042 Uiso 1 1 calc R . .
C21 C 0.76391(18) 0.18929(11) 0.69407(17) 0.0382(6) Uani 1 1 d . . .
H21 H 0.7135 0.2219 0.6769 0.046 Uiso 1 1 calc R . .
C22 C 0.7956(2) 0.14702(11) 0.62893(17) 0.0416(6) Uani 1 1 d . . .
H22 H 0.7674 0.1500 0.5672 0.050 Uiso 1 1 calc R . .
C23 C 0.8699(2) 0.09969(11) 0.65513(17) 0.0411(6) Uani 1 1 d . A .
C24 C 0.91138(19) 0.09591(10) 0.74518(16) 0.0355(5) Uani 1 1 d . . .
H24 H 0.9623 0.0635 0.7620 0.043 Uiso 1 1 calc R . .
C25 C 0.9080(3) 0.05497(14) 0.5856(2) 0.0719(10) Uani 1 1 d D . .
C26 C 1.00453(17) 0.18896(10) 0.93747(15) 0.0313(5) Uani 1 1 d . . .
C27 C 0.96382(18) 0.25698(10) 0.92172(15) 0.0341(5) Uani 1 1 d . . .
C28 C 1.04813(19) 0.29187(11) 0.87217(16) 0.0384(6) Uani 1 1 d . . .
C29 C 1.0520(2) 0.35602(11) 0.84970(18) 0.0483(7) Uani 1 1 d . . .
H29 H 0.9945 0.3839 0.8649 0.058 Uiso 1 1 calc R . .
C30 C 1.1414(3) 0.37712(13) 0.8051(2) 0.0598(8) Uani 1 1 d . . .
H30 H 1.1457 0.4204 0.7887 0.072 Uiso 1 1 calc R . .
C31 C 1.2263(3) 0.33658(14) 0.7834(2) 0.0609(8) Uani 1 1 d . . .
H31 H 1.2880 0.3529 0.7535 0.073 Uiso 1 1 calc R . .
C32 C 1.2224(2) 0.27346(12) 0.80423(19) 0.0497(7) Uani 1 1 d . . .
H32 H 1.2800 0.2458 0.7887 0.060 Uiso 1 1 calc R . .
C33 C 1.13210(19) 0.25160(11) 0.84847(16) 0.0390(6) Uani 1 1 d . . .
C34 C 1.10512(18) 0.18644(11) 0.87620(16) 0.0359(5) Uani 1 1 d . . .
C35 C 1.04885(17) 0.18163(10) 1.04001(16) 0.0329(5) Uani 1 1 d . . .
H35 H 1.0983 0.1439 1.0423 0.039 Uiso 1 1 calc R . .
C36 C 1.11701(17) 0.23710(11) 1.07522(16) 0.0361(5) Uani 1 1 d . . .
C37 C 1.07657(19) 0.28591(12) 1.11834(18) 0.0472(7) Uani 1 1 d . . .
H37A H 1.1243 0.3182 1.1415 0.057 Uiso 1 1 calc R . .
H37B H 0.9997 0.2888 1.1263 0.057 Uiso 1 1 calc R . .
C38 C 1.23800(18) 0.23243(12) 1.06256(17) 0.0393(6) Uani 1 1 d . . .
C39 C 1.4143(2) 0.28628(14) 1.0927(2) 0.0627(9) Uani 1 1 d . . .
C40 C 1.4433(3) 0.29054(16) 0.9929(3) 0.0834(11) Uani 1 1 d . . .
H40A H 1.4187 0.2522 0.9605 0.125 Uiso 1 1 calc R . .
H40B H 1.5231 0.2949 0.9893 0.125 Uiso 1 1 calc R . .
H40C H 1.4068 0.3273 0.9644 0.125 Uiso 1 1 calc R . .
C41 C 1.4384(3) 0.34654(18) 1.1449(4) 0.1137(16) Uani 1 1 d . . .
H41A H 1.4035 0.3820 1.1118 0.171 Uiso 1 1 calc R . .
H41B H 1.5181 0.3533 1.1503 0.171 Uiso 1 1 calc R . .
H41C H 1.4093 0.3434 1.2063 0.171 Uiso 1 1 calc R . .
C42 C 1.4683(2) 0.23070(16) 1.1409(2) 0.0710(9) Uani 1 1 d . . .
H42A H 1.4484 0.2302 1.2053 0.107 Uiso 1 1 calc R . .
H42B H 1.5483 0.2342 1.1379 0.107 Uiso 1 1 calc R . .
H42C H 1.4432 0.1916 1.1108 0.107 Uiso 1 1 calc R . .
C43 C 0.95392(16) 0.16708(10) 1.10142(15) 0.0338(5) Uani 1 1 d . . .
H43A H 0.9815 0.1656 1.1664 0.041 Uiso 1 1 calc R . .
H43B H 0.8981 0.2010 1.0952 0.041 Uiso 1 1 calc R . .
Cl1 Cl 0.5000 1.0000 0.5000 0.1037(10) Uani 0.50 2 d SP . .
Cl2 Cl 0.6221(3) 1.00715(17) 0.6705(3) 0.0892(11) Uani 0.25 1 d P . .
C C 0.6247(15) 0.9863(10) 0.5545(14) 0.136(8) Uani 0.25 1 d P . .
H0A H 0.6819 1.0111 0.5246 0.163 Uiso 0.25 1 calc PR . .
H0B H 0.6436 0.9411 0.5492 0.163 Uiso 0.25 1 calc PR . .


_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
F1 C8 1.331(3) . ?
F2 C8 1.339(3) . ?
F3 C8 1.337(3) . ?
F4 C25 1.247(6) . ?
F5 C25 1.290(7) . ?
F6 C25 1.496(5) . ?
F4' C25 1.496(5) . ?
F5' C25 1.252(6) . ?
F6' C25 1.270(6) . ?
O1 C10 1.213(2) . ?
O2 C17 1.215(3) . ?
O3 C27 1.213(3) . ?
O4 C34 1.205(3) . ?
O5 C38 1.207(3) . ?
O6 C38 1.331(3) . ?
O6 C39 1.487(3) . ?
C1 C2 1.521(3) . ?
C1 C43 1.524(3) . ?
C1 C9 1.553(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.384(3) . ?
C2 C7 1.397(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(3) . ?
C6 C8 1.483(3) . ?
C7 H7 0.9500 . ?
C9 C10 1.541(3) . ?
C9 C17 1.547(3) . ?
C9 C18 1.568(3) . ?
C10 C11 1.480(3) . ?
C11 C16 1.380(3) . ?
C11 C12 1.392(3) . ?
C12 C13 1.378(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.474(3) . ?
C18 C19 1.522(3) . ?
C18 C26 1.552(3) . ?
C18 H18 1.0000 . ?
C19 C24 1.387(3) . ?
C19 C20 1.396(3) . ?
C20 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 C25 1.477(4) . ?
C24 H24 0.9500 . ?
C26 C27 1.539(3) . ?
C26 C34 1.549(3) . ?
C26 C35 1.572(3) . ?
C27 C28 1.480(3) . ?
C28 C33 1.388(3) . ?
C28 C29 1.400(3) . ?
C29 C30 1.369(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.481(3) . ?
C35 C36 1.515(3) . ?
C35 C43 1.525(3) . ?
C35 H35 1.0000 . ?
C36 C37 1.318(3) . ?
C36 C38 1.496(3) . ?
C37 H37A 0.9500 . ?
C37 H37B 0.9500 . ?
C39 C42 1.507(4) . ?
C39 C41 1.509(5) . ?
C39 C40 1.514(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
Cl1 C 1.70(2) . ?
Cl1 C 1.70(2) 3_676 ?
Cl2 C 1.75(2) . ?
C H0A 0.9900 . ?
C H0B 0.9900 . ?

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
C38 O6 C39 120.9(2) . . ?
C2 C1 C43 113.09(18) . . ?
C2 C1 C9 114.71(17) . . ?
C43 C1 C9 109.97(17) . . ?
C2 C1 H1 106.1 . . ?
C43 C1 H1 106.1 . . ?
C9 C1 H1 106.1 . . ?
C3 C2 C7 117.9(2) . . ?
C3 C2 C1 119.77(19) . . ?
C7 C2 C1 122.20(19) . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 C8 118.4(2) . . ?
C7 C6 C8 121.1(2) . . ?
C6 C7 C2 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
F1 C8 F3 106.3(2) . . ?
F1 C8 F2 105.34(19) . . ?
F3 C8 F2 105.50(19) . . ?
F1 C8 C6 114.25(19) . . ?
F3 C8 C6 113.0(2) . . ?
F2 C8 C6 111.8(2) . . ?
C10 C9 C17 102.11(17) . . ?
C10 C9 C1 111.97(17) . . ?
C17 C9 C1 110.06(17) . . ?
C10 C9 C18 118.47(17) . . ?
C17 C9 C18 105.29(16) . . ?
C1 C9 C18 108.38(17) . . ?
O1 C10 C11 124.8(2) . . ?
O1 C10 C9 126.7(2) . . ?
C11 C10 C9 108.37(18) . . ?
C16 C11 C12 121.1(2) . . ?
C16 C11 C10 110.6(2) . . ?
C12 C11 C10 128.3(2) . . ?
C13 C12 C11 117.9(3) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 117.8(3) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C11 C16 C15 121.2(2) . . ?
C11 C16 C17 109.8(2) . . ?
C15 C16 C17 129.0(2) . . ?
O2 C17 C16 126.5(2) . . ?
O2 C17 C9 124.6(2) . . ?
C16 C17 C9 108.95(18) . . ?
C19 C18 C26 112.97(17) . . ?
C19 C18 C9 112.59(17) . . ?
C26 C18 C9 118.78(18) . . ?
C19 C18 H18 103.4 . . ?
C26 C18 H18 103.4 . . ?
C9 C18 H18 103.4 . . ?
C24 C19 C20 117.7(2) . . ?
C24 C19 C18 119.21(19) . . ?
C20 C19 C18 123.09(19) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 118.7(2) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 C25 120.0(2) . . ?
C22 C23 C25 119.7(2) . . ?
C23 C24 C19 121.2(2) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
F4 C25 F5' 126.2(6) . . ?
F4 C25 F6' 35.6(4) . . ?
F5' C25 F6' 115.8(6) . . ?
F4 C25 F5 119.0(6) . . ?
F5' C25 F5 27.1(5) . . ?
F6' C25 F5 127.9(6) . . ?
F4 C25 C23 117.1(4) . . ?
F5' C25 C23 116.6(5) . . ?
F6' C25 C23 116.2(4) . . ?
F5 C25 C23 115.4(5) . . ?
F4 C25 F4' 63.5(4) . . ?
F5' C25 F4' 98.4(5) . . ?
F6' C25 F4' 98.1(4) . . ?
F5 C25 F4' 73.0(4) . . ?
C23 C25 F4' 107.7(3) . . ?
F4 C25 F6 96.0(5) . . ?
F5' C25 F6 70.8(4) . . ?
F6' C25 F6 61.5(4) . . ?
F5 C25 F6 97.2(4) . . ?
C23 C25 F6 106.2(3) . . ?
F4' C25 F6 145.7(3) . . ?
C27 C26 C34 101.78(17) . . ?
C27 C26 C18 119.76(18) . . ?
C34 C26 C18 107.17(17) . . ?
C27 C26 C35 109.16(17) . . ?
C34 C26 C35 107.36(17) . . ?
C18 C26 C35 110.62(17) . . ?
O3 C27 C28 125.1(2) . . ?
O3 C27 C26 126.5(2) . . ?
C28 C27 C26 108.39(18) . . ?
C33 C28 C29 120.4(2) . . ?
C33 C28 C27 110.4(2) . . ?
C29 C28 C27 129.1(2) . . ?
C30 C29 C28 117.7(2) . . ?
C30 C29 H29 121.2 . . ?
C28 C29 H29 121.2 . . ?
C29 C30 C31 121.4(2) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C32 C31 C30 121.2(2) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 117.8(2) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 H32 121.1 . . ?
C32 C33 C28 121.4(2) . . ?
C32 C33 C34 129.2(2) . . ?
C28 C33 C34 109.3(2) . . ?
O4 C34 C33 126.1(2) . . ?
O4 C34 C26 125.4(2) . . ?
C33 C34 C26 108.44(19) . . ?
C36 C35 C43 112.11(19) . . ?
C36 C35 C26 113.79(18) . . ?
C43 C35 C26 109.96(17) . . ?
C36 C35 H35 106.9 . . ?
C43 C35 H35 106.9 . . ?
C26 C35 H35 106.9 . . ?
C37 C36 C38 120.2(2) . . ?
C37 C36 C35 124.1(2) . . ?
C38 C36 C35 115.7(2) . . ?
C36 C37 H37A 120.0 . . ?
C36 C37 H37B 120.0 . . ?
H37A C37 H37B 120.0 . . ?
O5 C38 O6 124.9(2) . . ?
O5 C38 C36 122.8(2) . . ?
O6 C38 C36 112.3(2) . . ?
O6 C39 C42 110.1(2) . . ?
O6 C39 C41 101.5(2) . . ?
C42 C39 C41 110.9(3) . . ?
O6 C39 C40 108.9(3) . . ?
C42 C39 C40 112.2(3) . . ?
C41 C39 C40 112.6(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C1 C43 C35 110.47(18) . . ?
C1 C43 H43A 109.6 . . ?
C35 C43 H43A 109.6 . . ?
C1 C43 H43B 109.6 . . ?
C35 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C Cl1 C 180.0(6) . 3_676 ?
Cl1 C Cl2 110.6(10) . . ?
Cl1 C H0A 109.5 . . ?
Cl2 C H0A 109.5 . . ?
Cl1 C H0B 109.5 . . ?
Cl2 C H0B 109.5 . . ?
H0A C H0B 108.1 . . ?

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
C43 C1 C2 C3 -138.9(2) . . . . ?
C9 C1 C2 C3 93.9(2) . . . . ?
C43 C1 C2 C7 37.1(3) . . . . ?
C9 C1 C2 C7 -90.2(2) . . . . ?
C7 C2 C3 C4 -1.2(4) . . . . ?
C1 C2 C3 C4 174.9(2) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C7 -1.3(4) . . . . ?
C4 C5 C6 C8 177.9(2) . . . . ?
C5 C6 C7 C2 0.9(3) . . . . ?
C8 C6 C7 C2 -178.3(2) . . . . ?
C3 C2 C7 C6 0.4(3) . . . . ?
C1 C2 C7 C6 -175.7(2) . . . . ?
C5 C6 C8 F1 168.0(2) . . . . ?
C7 C6 C8 F1 -12.7(3) . . . . ?
C5 C6 C8 F3 46.4(3) . . . . ?
C7 C6 C8 F3 -134.4(2) . . . . ?
C5 C6 C8 F2 -72.4(3) . . . . ?
C7 C6 C8 F2 106.8(2) . . . . ?
C2 C1 C9 C10 51.2(2) . . . . ?
C43 C1 C9 C10 -77.6(2) . . . . ?
C2 C1 C9 C17 -61.7(2) . . . . ?
C43 C1 C9 C17 169.55(16) . . . . ?
C2 C1 C9 C18 -176.31(17) . . . . ?
C43 C1 C9 C18 54.9(2) . . . . ?
C17 C9 C10 O1 171.2(2) . . . . ?
C1 C9 C10 O1 53.5(3) . . . . ?
C18 C9 C10 O1 -73.8(3) . . . . ?
C17 C9 C10 C11 -4.1(2) . . . . ?
C1 C9 C10 C11 -121.8(2) . . . . ?
C18 C9 C10 C11 110.9(2) . . . . ?
O1 C10 C11 C16 -171.0(2) . . . . ?
C9 C10 C11 C16 4.4(3) . . . . ?
O1 C10 C11 C12 7.0(4) . . . . ?
C9 C10 C11 C12 -177.6(2) . . . . ?
C16 C11 C12 C13 0.2(4) . . . . ?
C10 C11 C12 C13 -177.6(3) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C12 C11 C16 C15 -0.6(4) . . . . ?
C10 C11 C16 C15 177.5(2) . . . . ?
C12 C11 C16 C17 179.1(2) . . . . ?
C10 C11 C16 C17 -2.7(3) . . . . ?
C14 C15 C16 C11 0.4(4) . . . . ?
C14 C15 C16 C17 -179.4(3) . . . . ?
C11 C16 C17 O2 -178.8(2) . . . . ?
C15 C16 C17 O2 1.0(4) . . . . ?
C11 C16 C17 C9 -0.1(3) . . . . ?
C15 C16 C17 C9 179.7(3) . . . . ?
C10 C9 C17 O2 -178.6(2) . . . . ?
C1 C9 C17 O2 -59.6(3) . . . . ?
C18 C9 C17 O2 57.0(3) . . . . ?
C10 C9 C17 C16 2.6(2) . . . . ?
C1 C9 C17 C16 121.7(2) . . . . ?
C18 C9 C17 C16 -121.73(19) . . . . ?
C10 C9 C18 C19 -51.6(2) . . . . ?
C17 C9 C18 C19 61.7(2) . . . . ?
C1 C9 C18 C19 179.44(16) . . . . ?
C10 C9 C18 C26 83.7(2) . . . . ?
C17 C9 C18 C26 -163.02(18) . . . . ?
C1 C9 C18 C26 -45.3(2) . . . . ?
C26 C18 C19 C24 113.2(2) . . . . ?
C9 C18 C19 C24 -108.9(2) . . . . ?
C26 C18 C19 C20 -66.8(3) . . . . ?
C9 C18 C19 C20 71.2(2) . . . . ?
C24 C19 C20 C21 -1.3(3) . . . . ?
C18 C19 C20 C21 178.64(19) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C21 C22 C23 C25 -178.0(2) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
C25 C23 C24 C19 177.8(2) . . . . ?
C20 C19 C24 C23 0.6(3) . . . . ?
C18 C19 C24 C23 -179.4(2) . . . . ?
C24 C23 C25 F4 -147.8(5) . . . . ?
C22 C23 C25 F4 29.7(6) . . . . ?
C24 C23 C25 F5' 30.2(6) . . . . ?
C22 C23 C25 F5' -152.3(5) . . . . ?
C24 C23 C25 F6' 172.2(5) . . . . ?
C22 C23 C25 F6' -10.3(6) . . . . ?
C24 C23 C25 F5 0.0(6) . . . . ?
C22 C23 C25 F5 177.5(4) . . . . ?
C24 C23 C25 F4' -79.1(3) . . . . ?
C22 C23 C25 F4' 98.4(3) . . . . ?
C24 C23 C25 F6 106.4(3) . . . . ?
C22 C23 C25 F6 -76.1(4) . . . . ?
C19 C18 C26 C27 49.6(3) . . . . ?
C9 C18 C26 C27 -85.5(2) . . . . ?
C19 C18 C26 C34 -65.4(2) . . . . ?
C9 C18 C26 C34 159.48(18) . . . . ?
C19 C18 C26 C35 177.88(16) . . . . ?
C9 C18 C26 C35 42.7(2) . . . . ?
C34 C26 C27 O3 171.9(2) . . . . ?
C18 C26 C27 O3 54.1(3) . . . . ?
C35 C26 C27 O3 -74.8(3) . . . . ?
C34 C26 C27 C28 -10.8(2) . . . . ?
C18 C26 C27 C28 -128.6(2) . . . . ?
C35 C26 C27 C28 102.5(2) . . . . ?
O3 C27 C28 C33 -177.5(2) . . . . ?
C26 C27 C28 C33 5.2(3) . . . . ?
O3 C27 C28 C29 3.3(4) . . . . ?
C26 C27 C28 C29 -174.1(2) . . . . ?
C33 C28 C29 C30 -0.8(4) . . . . ?
C27 C28 C29 C30 178.4(3) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C29 C30 C31 C32 1.3(5) . . . . ?
C30 C31 C32 C33 -0.7(4) . . . . ?
C31 C32 C33 C28 -0.7(4) . . . . ?
C31 C32 C33 C34 177.9(3) . . . . ?
C29 C28 C33 C32 1.4(4) . . . . ?
C27 C28 C33 C32 -177.9(2) . . . . ?
C29 C28 C33 C34 -177.3(2) . . . . ?
C27 C28 C33 C34 3.3(3) . . . . ?
C32 C33 C34 O4 -11.7(4) . . . . ?
C28 C33 C34 O4 167.0(2) . . . . ?
C32 C33 C34 C26 170.8(3) . . . . ?
C28 C33 C34 C26 -10.5(3) . . . . ?
C27 C26 C34 O4 -164.8(2) . . . . ?
C18 C26 C34 O4 -38.3(3) . . . . ?
C35 C26 C34 O4 80.6(3) . . . . ?
C27 C26 C34 C33 12.7(2) . . . . ?
C18 C26 C34 C33 139.25(19) . . . . ?
C35 C26 C34 C33 -101.9(2) . . . . ?
C27 C26 C35 C36 -42.0(2) . . . . ?
C34 C26 C35 C36 67.5(2) . . . . ?
C18 C26 C35 C36 -175.84(17) . . . . ?
C27 C26 C35 C43 84.7(2) . . . . ?
C34 C26 C35 C43 -165.76(18) . . . . ?
C18 C26 C35 C43 -49.1(2) . . . . ?
C43 C35 C36 C37 -33.3(3) . . . . ?
C26 C35 C36 C37 92.3(3) . . . . ?
C43 C35 C36 C38 143.7(2) . . . . ?
C26 C35 C36 C38 -90.8(2) . . . . ?
C39 O6 C38 O5 0.0(4) . . . . ?
C39 O6 C38 C36 179.4(2) . . . . ?
C37 C36 C38 O5 178.1(3) . . . . ?
C35 C36 C38 O5 1.0(4) . . . . ?
C37 C36 C38 O6 -1.2(3) . . . . ?
C35 C36 C38 O6 -178.3(2) . . . . ?
C38 O6 C39 C42 -58.8(3) . . . . ?
C38 O6 C39 C41 -176.4(3) . . . . ?
C38 O6 C39 C40 64.6(3) . . . . ?
C2 C1 C43 C35 162.98(18) . . . . ?
C9 C1 C43 C35 -67.3(2) . . . . ?
C36 C35 C43 C1 -169.03(18) . . . . ?
C26 C35 C43 C1 63.3(2) . . . . ?
C Cl1 C Cl2 -110(14) 3_676 . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.94
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.056
_database_code_depnum_ccdc_archive 'CCDC 1012038'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H40 N2 O10'
_chemical_formula_weight         672.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.530(2)
_cell_length_b                   13.602(3)
_cell_length_c                   13.650(3)
_cell_angle_alpha                65.69(3)
_cell_angle_beta                 80.28(3)
_cell_angle_gamma                81.84(3)
_cell_volume                     1750.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3988
_cell_measurement_theta_min      2.4087
_cell_measurement_theta_max      30.4130

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9816
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18820
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         29.07
_reflns_number_total             8967
_reflns_number_gt                3711
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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)+(0.0351P)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       0.0339(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8967
_refine_ls_number_parameters     478
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_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
O1 O 0.40371(13) 0.72086(11) 0.29481(11) 0.0525(4) Uani 1 1 d . . .
O2 O 0.24192(13) 0.75203(10) 0.19290(10) 0.0502(4) Uani 1 1 d . . .
O3 O 0.38693(14) 0.17568(11) 0.56435(12) 0.0670(4) Uani 1 1 d . . .
O4 O 0.59906(12) 0.13029(10) 0.54403(9) 0.0453(3) Uani 1 1 d . . .
O5 O 0.57506(13) 0.19684(10) 0.29833(10) 0.0460(3) Uani 1 1 d . B .
O6 O 0.9640(7) 0.0825(17) 0.2838(16) 0.092(3) Uani 0.39(3) 1 d PDU A 1
O6' O 0.9407(10) 0.0357(10) 0.3344(11) 0.102(3) Uani 0.61(3) 1 d PDU A 2
O7 O 0.77859(15) 0.37781(13) 0.12609(12) 0.0763(5) Uani 1 1 d D . .
O8 O 0.84215(13) 0.49458(12) 0.18169(11) 0.0582(4) Uani 1 1 d . . .
O9 O 0.66148(12) 0.56739(10) 0.38845(9) 0.0445(3) Uani 1 1 d . B .
O10 O 0.79546(18) 0.82882(15) 0.12208(14) 0.1006(7) Uani 1 1 d . B .
N1 N 0.78704(16) 0.16988(13) 0.33996(12) 0.0462(4) Uani 1 1 d . A .
N2 N 0.68756(14) 0.67872(12) 0.20494(11) 0.0362(4) Uani 1 1 d . B .
C1 C 0.43243(16) 0.49992(14) 0.34134(13) 0.0327(4) Uani 1 1 d . . .
H1A H 0.4436 0.5187 0.4012 0.039 Uiso 1 1 calc R . .
C2 C 0.41178(17) 0.37943(14) 0.39292(13) 0.0348(4) Uani 1 1 d . . .
H2A H 0.3353 0.3670 0.4459 0.042 Uiso 1 1 calc R . .
H2B H 0.3979 0.3560 0.3376 0.042 Uiso 1 1 calc R . .
C3 C 0.52806(16) 0.31378(14) 0.44780(13) 0.0330(4) Uani 1 1 d . . .
H3A H 0.5479 0.3488 0.4928 0.040 Uiso 1 1 calc R . .
C4 C 0.65110(17) 0.31625(14) 0.36527(13) 0.0330(4) Uani 1 1 d . B .
C5 C 0.63516(16) 0.41890(13) 0.25669(12) 0.0314(4) Uani 1 1 d . . .
H5A H 0.5811 0.3968 0.2187 0.038 Uiso 1 1 calc R B .
C6 C 0.56215(16) 0.52610(14) 0.26151(12) 0.0305(4) Uani 1 1 d . B .
C7 C 0.55186(17) 0.60264(14) 0.14450(13) 0.0323(4) Uani 1 1 d . . .
C8 C 0.48545(19) 0.59448(16) 0.06938(14) 0.0447(5) Uani 1 1 d . B .
H8A H 0.4328 0.5382 0.0893 0.054 Uiso 1 1 calc R . .
C9 C 0.4985(2) 0.67137(18) -0.03597(15) 0.0561(6) Uani 1 1 d . . .
H9A H 0.4520 0.6683 -0.0867 0.067 Uiso 1 1 calc R B .
C10 C 0.5800(2) 0.75234(18) -0.06600(16) 0.0598(6) Uani 1 1 d . B .
H10A H 0.5903 0.8017 -0.1378 0.072 Uiso 1 1 calc R . .
C11 C 0.6469(2) 0.76202(16) 0.00785(15) 0.0509(5) Uani 1 1 d . . .
H11A H 0.7013 0.8173 -0.0130 0.061 Uiso 1 1 calc R B .
C12 C 0.63058(17) 0.68713(15) 0.11360(13) 0.0368(4) Uani 1 1 d . B .
C13 C 0.64375(17) 0.58851(14) 0.29632(14) 0.0346(4) Uani 1 1 d . . .
C14 C 0.7768(2) 0.74819(19) 0.20191(18) 0.0545(6) Uani 1 1 d . . .
C15 C 0.8487(2) 0.7155(2) 0.29677(17) 0.0671(7) Uani 1 1 d . B .
H15A H 0.9063 0.7695 0.2836 0.101 Uiso 1 1 calc R . .
H15B H 0.8975 0.6474 0.3078 0.101 Uiso 1 1 calc R . .
H15C H 0.7886 0.7085 0.3601 0.101 Uiso 1 1 calc R . .
C16 C 0.76277(19) 0.43768(16) 0.18454(15) 0.0416(5) Uani 1 1 d . B .
C17 C 0.9143(7) 0.3785(8) 0.0705(7) 0.089(3) Uani 0.528(7) 1 d PDU B 1
H17A H 0.9358 0.4520 0.0251 0.107 Uiso 0.528(7) 1 calc PR B 1
H17B H 0.9753 0.3453 0.1232 0.107 Uiso 0.528(7) 1 calc PR B 1
C18 C 0.9171(7) 0.3153(6) 0.0041(5) 0.110(3) Uani 0.528(7) 1 d PDU B 1
H18A H 1.0021 0.3130 -0.0341 0.166 Uiso 0.528(7) 1 calc PR B 1
H18B H 0.8555 0.3489 -0.0470 0.166 Uiso 0.528(7) 1 calc PR B 1
H18C H 0.8955 0.2430 0.0503 0.166 Uiso 0.528(7) 1 calc PR B 1
C17' C 0.8771(8) 0.3984(9) 0.0292(6) 0.092(3) Uani 0.472(7) 1 d PDU B 2
H17C H 0.9063 0.4705 0.0019 0.110 Uiso 0.472(7) 1 calc PR B 2
H17D H 0.8447 0.3884 -0.0282 0.110 Uiso 0.472(7) 1 calc PR B 2
C18' C 0.9835(8) 0.3113(7) 0.0778(8) 0.146(4) Uani 0.472(7) 1 d PDU B 2
H18D H 1.0565 0.3172 0.0235 0.219 Uiso 0.472(7) 1 calc PR B 2
H18E H 0.9518 0.2411 0.1030 0.219 Uiso 0.472(7) 1 calc PR B 2
H18F H 1.0093 0.3207 0.1374 0.219 Uiso 0.472(7) 1 calc PR B 2
C19 C 0.77902(17) 0.29980(16) 0.40915(14) 0.0389(5) Uani 1 1 d . . .
C20 C 0.8247(2) 0.35295(17) 0.46228(15) 0.0507(5) Uani 1 1 d . B .
H20A H 0.7733 0.4080 0.4769 0.061 Uiso 1 1 calc R . .
C21 C 0.9481(2) 0.3227(2) 0.49328(18) 0.0692(7) Uani 1 1 d . . .
H21A H 0.9798 0.3588 0.5278 0.083 Uiso 1 1 calc R B .
C22 C 1.0241(2) 0.2405(2) 0.4737(2) 0.0819(8) Uani 1 1 d . B .
H22A H 1.1069 0.2222 0.4943 0.098 Uiso 1 1 calc R . .
C23 C 0.9788(2) 0.1843(2) 0.42374(19) 0.0743(7) Uani 1 1 d . . .
H23A H 1.0290 0.1270 0.4124 0.089 Uiso 1 1 calc R B .
C24 C 0.8562(2) 0.21601(17) 0.39095(15) 0.0493(5) Uani 1 1 d . A .
C25 C 0.66197(19) 0.22127(15) 0.33048(13) 0.0375(4) Uani 1 1 d . . .
C26 C 0.8421(3) 0.0902(2) 0.3007(2) 0.0696(7) Uani 1 1 d D . .
C27 C 0.7644(2) 0.05604(19) 0.24052(19) 0.0759(8) Uani 1 1 d . A .
H27A H 0.8144 0.0018 0.2191 0.114 Uiso 1 1 calc R . .
H27B H 0.7413 0.1174 0.1773 0.114 Uiso 1 1 calc R . .
H27C H 0.6874 0.0268 0.2863 0.114 Uiso 1 1 calc R . .
C28 C 0.4941(2) 0.20003(15) 0.52474(14) 0.0401(5) Uani 1 1 d . . .
C29 C 0.5780(2) 0.01865(15) 0.61509(16) 0.0527(5) Uani 1 1 d . . .
H29A H 0.5076 -0.0049 0.5946 0.063 Uiso 1 1 calc R . .
H29B H 0.5558 0.0116 0.6895 0.063 Uiso 1 1 calc R . .
C30 C 0.7010(2) -0.04907(17) 0.60428(18) 0.0657(6) Uani 1 1 d . . .
H30A H 0.6898 -0.1236 0.6505 0.099 Uiso 1 1 calc R . .
H30B H 0.7698 -0.0253 0.6250 0.099 Uiso 1 1 calc R . .
H30C H 0.7219 -0.0416 0.5305 0.099 Uiso 1 1 calc R . .
C31 C 0.31636(18) 0.57135(15) 0.29249(14) 0.0369(4) Uani 1 1 d . . .
C32 C 0.2095(2) 0.53627(18) 0.28316(19) 0.0571(6) Uani 1 1 d D . .
H32A H 0.1972(19) 0.4609(9) 0.3078(14) 0.069 Uiso 1 1 d D . .
H32B H 0.1390(14) 0.5894(12) 0.2552(14) 0.069 Uiso 1 1 d D . .
C33 C 0.32569(19) 0.68923(16) 0.26042(15) 0.0402(5) Uani 1 1 d . . .
C34 C 0.2372(2) 0.87214(16) 0.15073(16) 0.0509(5) Uani 1 1 d . . .
C35 C 0.1950(3) 0.9080(2) 0.24271(19) 0.0870(8) Uani 1 1 d . . .
H35A H 0.2615 0.8856 0.2895 0.131 Uiso 1 1 calc R . .
H35B H 0.1169 0.8758 0.2830 0.131 Uiso 1 1 calc R . .
H35C H 0.1797 0.9854 0.2143 0.131 Uiso 1 1 calc R . .
C36 C 0.1341(2) 0.90741(19) 0.0747(2) 0.0858(8) Uani 1 1 d . . .
H36A H 0.0528 0.8828 0.1155 0.129 Uiso 1 1 calc R . .
H36B H 0.1579 0.8768 0.0216 0.129 Uiso 1 1 calc R . .
H36C H 0.1264 0.9849 0.0392 0.129 Uiso 1 1 calc R . .
C37 C 0.3662(2) 0.90977(19) 0.0882(2) 0.0931(9) Uani 1 1 d . . .
H37A H 0.4302 0.8875 0.1373 0.140 Uiso 1 1 calc R . .
H37B H 0.3593 0.9872 0.0520 0.140 Uiso 1 1 calc R . .
H37C H 0.3910 0.8785 0.0356 0.140 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
O1 C33 1.215(2) . ?
O2 C33 1.330(2) . ?
O2 C34 1.489(2) . ?
O3 C28 1.195(2) . ?
O4 C28 1.337(2) . ?
O4 C29 1.451(2) . ?
O5 C25 1.218(2) . ?
O6 C26 1.262(7) . ?
O6' C26 1.225(5) . ?
O7 C16 1.334(2) . ?
O7 C17' 1.489(7) . ?
O7 C17 1.500(6) . ?
O8 C16 1.203(2) . ?
O9 C13 1.2106(18) . ?
O10 C14 1.197(2) . ?
N1 C25 1.400(2) . ?
N1 C26 1.412(3) . ?
N1 C24 1.438(2) . ?
N2 C13 1.407(2) . ?
N2 C14 1.409(2) . ?
N2 C12 1.430(2) . ?
C1 C31 1.512(2) . ?
C1 C2 1.526(2) . ?
C1 C6 1.580(2) . ?
C1 H1A 0.9800 . ?
C2 C3 1.519(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C28 1.522(2) . ?
C3 C4 1.561(2) . ?
C3 H3A 0.9800 . ?
C4 C19 1.517(2) . ?
C4 C25 1.534(2) . ?
C4 C5 1.577(2) . ?
C5 C16 1.511(2) . ?
C5 C6 1.570(2) . ?
C5 H5A 0.9800 . ?
C6 C7 1.518(2) . ?
C6 C13 1.537(2) . ?
C7 C8 1.382(2) . ?
C7 C12 1.392(2) . ?
C8 C9 1.384(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.377(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.380(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.381(2) . ?
C11 H11A 0.9300 . ?
C14 C15 1.486(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 C18 1.479(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17' C18' 1.525(9) . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19 C24 1.387(3) . ?
C19 C20 1.388(2) . ?
C20 C21 1.389(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.372(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.385(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.390(3) . ?
C23 H23A 0.9300 . ?
C26 C27 1.487(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 C30 1.502(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.327(3) . ?
C31 C33 1.491(3) . ?
C32 H32A 0.959(9) . ?
C32 H32B 0.967(9) . ?
C34 C35 1.505(3) . ?
C34 C37 1.510(3) . ?
C34 C36 1.519(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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
C33 O2 C34 121.36(15) . . ?
C28 O4 C29 116.65(15) . . ?
C16 O7 C17' 122.3(5) . . ?
C16 O7 C17 110.7(3) . . ?
C17' O7 C17 26.3(5) . . ?
C25 N1 C26 126.72(19) . . ?
C25 N1 C24 109.11(15) . . ?
C26 N1 C24 124.07(19) . . ?
C13 N2 C14 125.92(16) . . ?
C13 N2 C12 109.22(13) . . ?
C14 N2 C12 124.82(15) . . ?
C31 C1 C2 113.80(15) . . ?
C31 C1 C6 112.98(14) . . ?
C2 C1 C6 112.84(14) . . ?
C31 C1 H1A 105.4 . . ?
C2 C1 H1A 105.4 . . ?
C6 C1 H1A 105.4 . . ?
C3 C2 C1 110.76(14) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C28 110.65(15) . . ?
C2 C3 C4 112.56(13) . . ?
C28 C3 C4 113.70(15) . . ?
C2 C3 H3A 106.5 . . ?
C28 C3 H3A 106.5 . . ?
C4 C3 H3A 106.5 . . ?
C19 C4 C25 101.48(16) . . ?
C19 C4 C3 115.39(13) . . ?
C25 C4 C3 111.29(14) . . ?
C19 C4 C5 115.44(14) . . ?
C25 C4 C5 103.53(13) . . ?
C3 C4 C5 108.83(14) . . ?
C16 C5 C6 112.72(14) . . ?
C16 C5 C4 110.13(15) . . ?
C6 C5 C4 119.49(13) . . ?
C16 C5 H5A 104.3 . . ?
C6 C5 H5A 104.3 . . ?
C4 C5 H5A 104.3 . . ?
C7 C6 C13 101.10(13) . . ?
C7 C6 C5 105.47(13) . . ?
C13 C6 C5 113.18(14) . . ?
C7 C6 C1 117.57(14) . . ?
C13 C6 C1 109.41(13) . . ?
C5 C6 C1 109.95(13) . . ?
C8 C7 C12 119.96(16) . . ?
C8 C7 C6 129.59(16) . . ?
C12 C7 C6 110.29(14) . . ?
C7 C8 C9 118.97(18) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
C10 C9 C8 120.30(19) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 121.56(19) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C10 C11 C12 117.94(19) . . ?
C10 C11 H11A 121.0 . . ?
C12 C11 H11A 121.0 . . ?
C11 C12 C7 121.20(17) . . ?
C11 C12 N2 129.24(17) . . ?
C7 C12 N2 109.54(15) . . ?
O9 C13 N2 125.11(15) . . ?
O9 C13 C6 125.57(15) . . ?
N2 C13 C6 109.19(14) . . ?
O10 C14 N2 119.2(2) . . ?
O10 C14 C15 122.52(19) . . ?
N2 C14 C15 118.26(19) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 C16 O7 123.83(17) . . ?
O8 C16 C5 126.11(17) . . ?
O7 C16 C5 110.01(16) . . ?
C18 C17 O7 105.4(5) . . ?
C18 C17 H17A 110.7 . . ?
O7 C17 H17A 110.7 . . ?
C18 C17 H17B 110.7 . . ?
O7 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C17' C18' 100.5(6) . . ?
O7 C17' H17C 111.7 . . ?
C18' C17' H17C 111.7 . . ?
O7 C17' H17D 111.7 . . ?
C18' C17' H17D 111.7 . . ?
H17C C17' H17D 109.5 . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C24 C19 C20 119.32(18) . . ?
C24 C19 C4 110.16(16) . . ?
C20 C19 C4 130.52(18) . . ?
C19 C20 C21 119.0(2) . . ?
C19 C20 H20A 120.5 . . ?
C21 C20 H20A 120.5 . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C21 C22 C23 120.8(2) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C22 C23 C24 118.1(2) . . ?
C22 C23 H23A 121.0 . . ?
C24 C23 H23A 121.0 . . ?
C19 C24 C23 121.7(2) . . ?
C19 C24 N1 109.55(17) . . ?
C23 C24 N1 128.7(2) . . ?
O5 C25 N1 126.32(17) . . ?
O5 C25 C4 124.53(18) . . ?
N1 C25 C4 109.14(16) . . ?
O6' C26 O6 35.2(5) . . ?
O6' C26 N1 119.3(4) . . ?
O6 C26 N1 115.3(6) . . ?
O6' C26 C27 120.0(4) . . ?
O6 C26 C27 120.4(5) . . ?
N1 C26 C27 119.1(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 O4 123.74(18) . . ?
O3 C28 C3 124.43(19) . . ?
O4 C28 C3 111.83(16) . . ?
O4 C29 C30 107.62(16) . . ?
O4 C29 H29A 110.2 . . ?
C30 C29 H29A 110.2 . . ?
O4 C29 H29B 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 120.3(2) . . ?
C32 C31 C1 125.21(19) . . ?
C33 C31 C1 114.33(16) . . ?
C31 C32 H32A 122.9(13) . . ?
C31 C32 H32B 117.9(12) . . ?
H32A C32 H32B 119.1(17) . . ?
O1 C33 O2 125.55(18) . . ?
O1 C33 C31 121.14(19) . . ?
O2 C33 C31 113.32(17) . . ?
O2 C34 C35 109.58(16) . . ?
O2 C34 C37 109.54(17) . . ?
C35 C34 C37 113.8(2) . . ?
O2 C34 C36 102.31(17) . . ?
C35 C34 C36 110.6(2) . . ?
C37 C34 C36 110.4(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
C31 C1 C2 C3 -175.54(13) . . . . ?
C6 C1 C2 C3 54.01(18) . . . . ?
C1 C2 C3 C28 164.18(13) . . . . ?
C1 C2 C3 C4 -67.38(18) . . . . ?
C2 C3 C4 C19 153.16(15) . . . . ?
C28 C3 C4 C19 -80.01(19) . . . . ?
C2 C3 C4 C25 -91.92(18) . . . . ?
C28 C3 C4 C25 34.9(2) . . . . ?
C2 C3 C4 C5 21.54(19) . . . . ?
C28 C3 C4 C5 148.37(14) . . . . ?
C19 C4 C5 C16 35.9(2) . . . . ?
C25 C4 C5 C16 -74.02(17) . . . . ?
C3 C4 C5 C16 167.52(14) . . . . ?
C19 C4 C5 C6 -96.91(18) . . . . ?
C25 C4 C5 C6 153.15(14) . . . . ?
C3 C4 C5 C6 34.68(19) . . . . ?
C16 C5 C6 C7 54.31(18) . . . . ?
C4 C5 C6 C7 -173.98(14) . . . . ?
C16 C5 C6 C13 -55.32(18) . . . . ?
C4 C5 C6 C13 76.40(18) . . . . ?
C16 C5 C6 C1 -178.00(13) . . . . ?
C4 C5 C6 C1 -46.29(19) . . . . ?
C31 C1 C6 C7 -9.9(2) . . . . ?
C2 C1 C6 C7 120.95(16) . . . . ?
C31 C1 C6 C13 104.56(16) . . . . ?
C2 C1 C6 C13 -124.58(15) . . . . ?
C31 C1 C6 C5 -130.56(15) . . . . ?
C2 C1 C6 C5 0.30(18) . . . . ?
C13 C6 C7 C8 -177.14(18) . . . . ?
C5 C6 C7 C8 64.8(2) . . . . ?
C1 C6 C7 C8 -58.2(3) . . . . ?
C13 C6 C7 C12 7.43(18) . . . . ?
C5 C6 C7 C12 -110.64(16) . . . . ?
C1 C6 C7 C12 126.41(16) . . . . ?
C12 C7 C8 C9 -0.1(3) . . . . ?
C6 C7 C8 C9 -175.19(18) . . . . ?
C7 C8 C9 C10 2.3(3) . . . . ?
C8 C9 C10 C11 -2.5(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 C7 1.7(3) . . . . ?
C10 C11 C12 N2 179.99(19) . . . . ?
C8 C7 C12 C11 -1.9(3) . . . . ?
C6 C7 C12 C11 174.07(17) . . . . ?
C8 C7 C12 N2 179.52(16) . . . . ?
C6 C7 C12 N2 -4.6(2) . . . . ?
C13 N2 C12 C11 -179.26(19) . . . . ?
C14 N2 C12 C11 -1.3(3) . . . . ?
C13 N2 C12 C7 -0.8(2) . . . . ?
C14 N2 C12 C7 177.21(17) . . . . ?
C14 N2 C13 O9 11.7(3) . . . . ?
C12 N2 C13 O9 -170.32(18) . . . . ?
C14 N2 C13 C6 -172.26(17) . . . . ?
C12 N2 C13 C6 5.71(19) . . . . ?
C7 C6 C13 O9 168.17(18) . . . . ?
C5 C6 C13 O9 -79.5(2) . . . . ?
C1 C6 C13 O9 43.5(2) . . . . ?
C7 C6 C13 N2 -7.83(17) . . . . ?
C5 C6 C13 N2 104.49(16) . . . . ?
C1 C6 C13 N2 -132.53(15) . . . . ?
C13 N2 C14 O10 -172.0(2) . . . . ?
C12 N2 C14 O10 10.3(3) . . . . ?
C13 N2 C14 C15 10.7(3) . . . . ?
C12 N2 C14 C15 -166.93(18) . . . . ?
C17' O7 C16 O8 -18.1(5) . . . . ?
C17 O7 C16 O8 8.5(5) . . . . ?
C17' O7 C16 C5 164.4(4) . . . . ?
C17 O7 C16 C5 -169.0(5) . . . . ?
C6 C5 C16 O8 43.9(3) . . . . ?
C4 C5 C16 O8 -92.3(2) . . . . ?
C6 C5 C16 O7 -138.69(16) . . . . ?
C4 C5 C16 O7 85.10(18) . . . . ?
C16 O7 C17 C18 -176.8(6) . . . . ?
C17' O7 C17 C18 -55.3(13) . . . . ?
C16 O7 C17' C18' 100.3(8) . . . . ?
C17 O7 C17' C18' 29.8(11) . . . . ?
C25 C4 C19 C24 5.79(19) . . . . ?
C3 C4 C19 C24 126.23(17) . . . . ?
C5 C4 C19 C24 -105.36(18) . . . . ?
C25 C4 C19 C20 -173.41(18) . . . . ?
C3 C4 C19 C20 -53.0(3) . . . . ?
C5 C4 C19 C20 75.4(2) . . . . ?
C24 C19 C20 C21 1.7(3) . . . . ?
C4 C19 C20 C21 -179.13(18) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C21 C22 C23 C24 2.1(4) . . . . ?
C20 C19 C24 C23 -0.5(3) . . . . ?
C4 C19 C24 C23 -179.85(18) . . . . ?
C20 C19 C24 N1 177.16(16) . . . . ?
C4 C19 C24 N1 -2.1(2) . . . . ?
C22 C23 C24 C19 -1.3(3) . . . . ?
C22 C23 C24 N1 -178.6(2) . . . . ?
C25 N1 C24 C19 -3.0(2) . . . . ?
C26 N1 C24 C19 173.51(19) . . . . ?
C25 N1 C24 C23 174.5(2) . . . . ?
C26 N1 C24 C23 -9.0(3) . . . . ?
C26 N1 C25 O5 9.3(3) . . . . ?
C24 N1 C25 O5 -174.31(17) . . . . ?
C26 N1 C25 C4 -169.59(19) . . . . ?
C24 N1 C25 C4 6.78(19) . . . . ?
C19 C4 C25 O5 173.52(16) . . . . ?
C3 C4 C25 O5 50.2(2) . . . . ?
C5 C4 C25 O5 -66.5(2) . . . . ?
C19 C4 C25 N1 -7.55(17) . . . . ?
C3 C4 C25 N1 -130.82(14) . . . . ?
C5 C4 C25 N1 112.43(15) . . . . ?
C25 N1 C26 O6' -164.2(9) . . . . ?
C24 N1 C26 O6' 19.9(10) . . . . ?
C25 N1 C26 O6 156.2(11) . . . . ?
C24 N1 C26 O6 -19.7(12) . . . . ?
C25 N1 C26 C27 1.4(3) . . . . ?
C24 N1 C26 C27 -174.42(19) . . . . ?
C29 O4 C28 O3 1.8(3) . . . . ?
C29 O4 C28 C3 -178.98(14) . . . . ?
C2 C3 C28 O3 -23.0(2) . . . . ?
C4 C3 C28 O3 -150.86(18) . . . . ?
C2 C3 C28 O4 157.74(14) . . . . ?
C4 C3 C28 O4 29.9(2) . . . . ?
C28 O4 C29 C30 166.53(16) . . . . ?
C2 C1 C31 C32 -6.8(3) . . . . ?
C6 C1 C31 C32 123.6(2) . . . . ?
C2 C1 C31 C33 169.16(14) . . . . ?
C6 C1 C31 C33 -60.46(19) . . . . ?
C34 O2 C33 O1 0.7(3) . . . . ?
C34 O2 C33 C31 -179.35(14) . . . . ?
C32 C31 C33 O1 159.26(19) . . . . ?
C1 C31 C33 O1 -16.9(2) . . . . ?
C32 C31 C33 O2 -20.7(3) . . . . ?
C1 C31 C33 O2 163.15(14) . . . . ?
C33 O2 C34 C35 -65.3(2) . . . . ?
C33 O2 C34 C37 60.3(2) . . . . ?
C33 O2 C34 C36 177.39(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        29.07
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.044
_database_code_depnum_ccdc_archive 'CCDC 1011983'
