# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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 
#  to carry out CIF format checking respectively.
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data__monocc

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 O'
_chemical_formula_sum            'C18 H12 O'
_chemical_formula_weight         244.28

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'Cc   '

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

_cell_length_a                   34.4472(11)
_cell_length_b                   7.3598(2)
_cell_length_c                   9.8621(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.492(2)
_cell_angle_gamma                90.00
_cell_volume                     2472.87(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5493
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.21

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.311
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9842
_exptl_absorpt_correction_T_max  0.9921
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            9183
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3756
_reflns_number_gt                3292
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0848P)²+0.5354P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(18)
_refine_ls_number_reflns         3756
_refine_ls_number_parameters     343
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1111
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
C1A C 0.94529(7) -0.0888(3) 0.4565(2) 0.0445(6) Uani 1 1 d . . .
C1B C 0.80215(7) 0.4076(3) 0.3814(2) 0.0450(6) Uani 1 1 d . . .
C2A C 0.96395(8) 0.0740(4) 0.4335(3) 0.0527(6) Uani 1 1 d . . .
H2A H 0.9510 0.1583 0.3726 0.063 Uiso 1 1 calc R . .
C2B C 0.78315(8) 0.5696(4) 0.3380(3) 0.0533(6) Uani 1 1 d . . .
H2B H 0.7961 0.6545 0.2910 0.064 Uiso 1 1 calc R . .
C3A C 1.00141(8) 0.1130(4) 0.4993(3) 0.0550(6) Uani 1 1 d . . .
H3A H 1.0129 0.2240 0.4840 0.066 Uiso 1 1 calc R . .
C3B C 0.74556(8) 0.6064(4) 0.3635(3) 0.0539(6) Uani 1 1 d . . .
H3B H 0.7338 0.7164 0.3349 0.065 Uiso 1 1 calc R . .
C4A C 1.06107(8) 0.0216(4) 0.6571(3) 0.0595(7) Uani 1 1 d . . .
H4A H 1.0733 0.1307 0.6412 0.071 Uiso 1 1 calc R . .
C4B C 0.68581(8) 0.5141(4) 0.4575(3) 0.0597(7) Uani 1 1 d . . .
H4B H 0.6736 0.6233 0.4292 0.072 Uiso 1 1 calc R . .
C5A C 1.08045(8) -0.0985(5) 0.7432(3) 0.0646(8) Uani 1 1 d . . .
H5A H 1.1056 -0.0705 0.7865 0.077 Uiso 1 1 calc R . .
C5B C 0.66618(8) 0.3926(4) 0.5214(3) 0.0644(8) Uani 1 1 d . . .
H5B H 0.6408 0.4195 0.5370 0.077 Uiso 1 1 calc R . .
C6A C 1.08262(8) -0.3986(5) 0.8611(3) 0.0689(8) Uani 1 1 d . . .
H6A H 1.1077 -0.3733 0.9065 0.083 Uiso 1 1 calc R . .
C6B C 0.66388(8) 0.0929(5) 0.6365(3) 0.0656(8) Uani 1 1 d . . .
H6B H 0.6386 0.1169 0.6541 0.079 Uiso 1 1 calc R . .
C7A C 1.06532(10) -0.5609(5) 0.8842(3) 0.0749(9) Uani 1 1 d . . .
H7A H 1.0789 -0.6446 0.9440 0.090 Uiso 1 1 calc R . .
C7B C 0.68162(9) -0.0686(5) 0.6796(3) 0.0728(9) Uani 1 1 d . . .
H7B H 0.6682 -0.1523 0.7259 0.087 Uiso 1 1 calc R . .
C8A C 1.02806(9) -0.6018(4) 0.8197(3) 0.0638(7) Uani 1 1 d . . .
H8A H 1.0167 -0.7124 0.8371 0.077 Uiso 1 1 calc R . .
C8B C 0.71921(9) -0.1082(4) 0.6550(3) 0.0634(7) Uani 1 1 d . . .
H8B H 0.7306 -0.2187 0.6841 0.076 Uiso 1 1 calc R . .
C9A C 0.96854(7) -0.5146(4) 0.6584(3) 0.0513(6) Uani 1 1 d . . .
H9A H 0.9568 -0.6251 0.6731 0.062 Uiso 1 1 calc R . .
C9B C 0.77884(7) -0.0176(4) 0.5587(3) 0.0518(6) Uani 1 1 d . . .
H9B H 0.7907 -0.1276 0.5863 0.062 Uiso 1 1 calc R . .
C10A C 0.94878(7) -0.3944(4) 0.5725(2) 0.0487(6) Uani 1 1 d . . .
H10A H 0.9239 -0.4244 0.5283 0.058 Uiso 1 1 calc R . .
C10B C 0.79892(7) 0.1022(4) 0.4943(2) 0.0494(6) Uani 1 1 d . . .
H10B H 0.8240 0.0728 0.4776 0.059 Uiso 1 1 calc R . .
C11A C 0.96508(6) -0.2203(3) 0.5468(2) 0.0397(5) Uani 1 1 d . . .
C11B C 0.78231(6) 0.2760(3) 0.4503(2) 0.0404(5) Uani 1 1 d . . .
C12A C 1.00386(6) -0.1808(3) 0.6125(2) 0.0408(5) Uani 1 1 d . . .
C12B C 0.74329(6) 0.3129(3) 0.4744(2) 0.0405(5) Uani 1 1 d . . .
C13A C 1.02191(7) -0.0119(3) 0.5879(2) 0.0473(6) Uani 1 1 d . . .
C13B C 0.72507(7) 0.4820(3) 0.4310(2) 0.0469(6) Uani 1 1 d . . .
C14A C 1.00718(8) -0.4784(4) 0.7283(2) 0.0494(6) Uani 1 1 d . . .
C14B C 0.74016(7) 0.0153(4) 0.5872(2) 0.0483(6) Uani 1 1 d . . .
C15A C 1.02486(7) -0.3097(3) 0.7034(2) 0.0440(6) Uani 1 1 d . . .
C15B C 0.72214(6) 0.1840(4) 0.5425(2) 0.0435(5) Uani 1 1 d . . .
C16A C 1.06335(7) -0.2702(4) 0.7706(3) 0.0537(6) Uani 1 1 d . . .
C16B C 0.68328(7) 0.2216(4) 0.5666(2) 0.0521(6) Uani 1 1 d . . .
C17A C 0.90380(7) -0.1158(3) 0.3881(2) 0.0501(6) Uani 1 1 d . . .
C17B C 0.84383(7) 0.3824(4) 0.3578(2) 0.0506(6) Uani 1 1 d . . .
C18A C 0.89261(9) -0.0483(5) 0.2440(3) 0.0694(8) Uani 1 1 d . . .
H18A H 0.8654 -0.0740 0.2136 0.104 Uiso 1 1 calc R . .
H18B H 0.9084 -0.1083 0.1850 0.104 Uiso 1 1 calc R . .
H18C H 0.8969 0.0804 0.2413 0.104 Uiso 1 1 calc R . .
C18B C 0.85519(10) 0.4517(5) 0.2250(3) 0.0704(8) Uani 1 1 d . . .
H18D H 0.8825 0.4283 0.2235 0.106 Uiso 1 1 calc R . .
H18E H 0.8504 0.5801 0.2178 0.106 Uiso 1 1 calc R . .
H18F H 0.8398 0.3908 0.1493 0.106 Uiso 1 1 calc R . .
O1A O 0.87944(5) -0.1904(3) 0.4473(2) 0.0664(5) Uani 1 1 d . . .
O1B O 0.86810(5) 0.3093(3) 0.4419(2) 0.0675(5) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1A C2A 1.394(4) . ?
C1A C11A 1.420(3) . ?
C1A C17A 1.501(3) . ?
C1B C2B 1.397(4) . ?
C1B C11B 1.415(3) . ?
C1B C17B 1.500(3) . ?
C2A C3A 1.386(4) . ?
C2A H2A 0.9300 . ?
C2B C3B 1.382(4) . ?
C2B H2B 0.9300 . ?
C3A C13A 1.388(4) . ?
C3A H3A 0.9300 . ?
C3B C13B 1.385(4) . ?
C3B H3B 0.9300 . ?
C4A C5A 1.335(4) . ?
C4A C13A 1.440(4) . ?
C4A H4A 0.9300 . ?
C4B C5B 1.335(4) . ?
C4B C13B 1.434(4) . ?
C4B H4B 0.9300 . ?
C5A C16A 1.436(4) . ?
C5A H5A 0.9300 . ?
C5B C16B 1.432(4) . ?
C5B H5B 0.9300 . ?
C6A C7A 1.368(5) . ?
C6A C16A 1.398(4) . ?
C6A H6A 0.9300 . ?
C6B C7B 1.375(5) . ?
C6B C16B 1.398(4) . ?
C6B H6B 0.9300 . ?
C7A C8A 1.379(5) . ?
C7A H7A 0.9300 . ?
C7B C8B 1.383(4) . ?
C7B H7B 0.9300 . ?
C8A C14A 1.401(4) . ?
C8A H8A 0.9300 . ?
C8B C14B 1.392(4) . ?
C8B H8B 0.9300 . ?
C9A C10A 1.339(4) . ?
C9A C14A 1.431(3) . ?
C9A H9A 0.9300 . ?
C9B C10B 1.337(4) . ?
C9B C14B 1.422(4) . ?
C9B H9B 0.9300 . ?
C10A C11A 1.436(3) . ?
C10A H10A 0.9300 . ?
C10B C11B 1.442(3) . ?
C10B H10B 0.9300 . ?
C11A C12A 1.426(3) . ?
C11B C12B 1.426(3) . ?
C12A C13A 1.426(3) . ?
C12A C15A 1.427(3) . ?
C12B C15B 1.423(3) . ?
C12B C13B 1.431(3) . ?
C14A C15A 1.420(4) . ?
C14B C15B 1.429(4) . ?
C15A C16A 1.422(3) . ?
C15B C16B 1.421(3) . ?
C17A O1A 1.221(3) . ?
C17A C18A 1.501(4) . ?
C17B O1B 1.213(3) . ?
C17B C18B 1.510(4) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 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
C2A C1A C11A 119.8(2) . . ?
C2A C1A C17A 118.2(2) . . ?
C11A C1A C17A 121.9(2) . . ?
C2B C1B C11B 119.6(2) . . ?
C2B C1B C17B 118.3(2) . . ?
C11B C1B C17B 122.1(2) . . ?
C3A C2A C1A 121.4(2) . . ?
C3A C2A H2A 119.3 . . ?
C1A C2A H2A 119.3 . . ?
C3B C2B C1B 121.4(2) . . ?
C3B C2B H2B 119.3 . . ?
C1B C2B H2B 119.3 . . ?
C2A C3A C13A 120.6(2) . . ?
C2A C3A H3A 119.7 . . ?
C13A C3A H3A 119.7 . . ?
C2B C3B C13B 121.1(2) . . ?
C2B C3B H3B 119.5 . . ?
C13B C3B H3B 119.5 . . ?
C5A C4A C13A 122.2(3) . . ?
C5A C4A H4A 118.9 . . ?
C13A C4A H4A 118.9 . . ?
C5B C4B C13B 122.2(3) . . ?
C5B C4B H4B 118.9 . . ?
C13B C4B H4B 118.9 . . ?
C4A C5A C16A 121.4(2) . . ?
C4A C5A H5A 119.3 . . ?
C16A C5A H5A 119.3 . . ?
C4B C5B C16B 121.5(2) . . ?
C4B C5B H5B 119.3 . . ?
C16B C5B H5B 119.3 . . ?
C7A C6A C16A 121.2(3) . . ?
C7A C6A H6A 119.4 . . ?
C16A C6A H6A 119.4 . . ?
C7B C6B C16B 121.0(3) . . ?
C7B C6B H6B 119.5 . . ?
C16B C6B H6B 119.5 . . ?
C6A C7A C8A 120.9(3) . . ?
C6A C7A H7A 119.6 . . ?
C8A C7A H7A 119.6 . . ?
C6B C7B C8B 120.8(3) . . ?
C6B C7B H7B 119.6 . . ?
C8B C7B H7B 119.6 . . ?
C7A C8A C14A 120.6(3) . . ?
C7A C8A H8A 119.7 . . ?
C14A C8A H8A 119.7 . . ?
C7B C8B C14B 120.8(3) . . ?
C7B C8B H8B 119.6 . . ?
C14B C8B H8B 119.6 . . ?
C10A C9A C14A 122.1(2) . . ?
C10A C9A H9A 118.9 . . ?
C14A C9A H9A 118.9 . . ?
C10B C9B C14B 123.2(2) . . ?
C10B C9B H9B 118.4 . . ?
C14B C9B H9B 118.4 . . ?
C9A C10A C11A 121.7(2) . . ?
C9A C10A H10A 119.2 . . ?
C11A C10A H10A 119.2 . . ?
C9B C10B C11B 121.2(2) . . ?
C9B C10B H10B 119.4 . . ?
C11B C10B H10B 119.4 . . ?
C1A C11A C12A 118.5(2) . . ?
C1A C11A C10A 123.7(2) . . ?
C12A C11A C10A 117.8(2) . . ?
C1B C11B C12B 118.93(19) . . ?
C1B C11B C10B 123.6(2) . . ?
C12B C11B C10B 117.4(2) . . ?
C13A C12A C11A 120.2(2) . . ?
C13A C12A C15A 119.5(2) . . ?
C11A C12A C15A 120.2(2) . . ?
C15B C12B C11B 120.85(19) . . ?
C15B C12B C13B 119.3(2) . . ?
C11B C12B C13B 119.9(2) . . ?
C3A C13A C12A 119.4(2) . . ?
C3A C13A C4A 122.6(2) . . ?
C12A C13A C4A 118.0(2) . . ?
C3B C13B C12B 119.1(2) . . ?
C3B C13B C4B 122.7(2) . . ?
C12B C13B C4B 118.2(2) . . ?
C8A C14A C15A 119.0(2) . . ?
C8A C14A C9A 122.8(3) . . ?
C15A C14A C9A 118.1(2) . . ?
C8B C14B C9B 123.5(3) . . ?
C8B C14B C15B 118.9(2) . . ?
C9B C14B C15B 117.7(2) . . ?
C14A C15A C16A 119.5(2) . . ?
C14A C15A C12A 120.0(2) . . ?
C16A C15A C12A 120.5(2) . . ?
C16B C15B C12B 120.6(2) . . ?
C16B C15B C14B 119.7(2) . . ?
C12B C15B C14B 119.7(2) . . ?
C6A C16A C15A 118.8(3) . . ?
C6A C16A C5A 123.0(2) . . ?
C15A C16A C5A 118.2(2) . . ?
C6B C16B C15B 118.8(3) . . ?
C6B C16B C5B 123.0(2) . . ?
C15B C16B C5B 118.2(2) . . ?
O1A C17A C18A 120.2(2) . . ?
O1A C17A C1A 121.4(2) . . ?
C18A C17A C1A 118.4(2) . . ?
O1B C17B C1B 121.9(2) . . ?
O1B C17B C18B 120.1(2) . . ?
C1B C17B C18B 118.0(2) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 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
C11A C1A C2A C3A -1.4(4) . . . . ?
C17A C1A C2A C3A 176.2(2) . . . . ?
C11B C1B C2B C3B 1.4(4) . . . . ?
C17B C1B C2B C3B -176.2(2) . . . . ?
C1A C2A C3A C13A 1.7(4) . . . . ?
C1B C2B C3B C13B -1.2(4) . . . . ?
C13A C4A C5A C16A 0.8(4) . . . . ?
C13B C4B C5B C16B -0.4(4) . . . . ?
C16A C6A C7A C8A -0.7(5) . . . . ?
C16B C6B C7B C8B 0.0(5) . . . . ?
C6A C7A C8A C14A 0.5(5) . . . . ?
C6B C7B C8B C14B 0.6(4) . . . . ?
C14A C9A C10A C11A -0.9(4) . . . . ?
C14B C9B C10B C11B 0.6(4) . . . . ?
C2A C1A C11A C12A 0.2(3) . . . . ?
C17A C1A C11A C12A -177.2(2) . . . . ?
C2A C1A C11A C10A -177.5(2) . . . . ?
C17A C1A C11A C10A 5.1(3) . . . . ?
C9A C10A C11A C1A 179.8(2) . . . . ?
C9A C10A C11A C12A 2.1(3) . . . . ?
C2B C1B C11B C12B -0.4(3) . . . . ?
C17B C1B C11B C12B 177.2(2) . . . . ?
C2B C1B C11B C10B 177.6(2) . . . . ?
C17B C1B C11B C10B -4.8(3) . . . . ?
C9B C10B C11B C1B -179.8(2) . . . . ?
C9B C10B C11B C12B -1.8(3) . . . . ?
C1A C11A C12A C13A 0.5(3) . . . . ?
C10A C11A C12A C13A 178.4(2) . . . . ?
C1A C11A C12A C15A -179.62(19) . . . . ?
C10A C11A C12A C15A -1.8(3) . . . . ?
C1B C11B C12B C15B 179.61(19) . . . . ?
C10B C11B C12B C15B 1.5(3) . . . . ?
C1B C11B C12B C13B -0.9(3) . . . . ?
C10B C11B C12B C13B -179.0(2) . . . . ?
C2A C3A C13A C12A -0.9(4) . . . . ?
C2A C3A C13A C4A 179.1(2) . . . . ?
C11A C12A C13A C3A -0.2(3) . . . . ?
C15A C12A C13A C3A 179.9(2) . . . . ?
C11A C12A C13A C4A 179.8(2) . . . . ?
C15A C12A C13A C4A -0.1(3) . . . . ?
C5A C4A C13A C3A 179.3(3) . . . . ?
C5A C4A C13A C12A -0.7(4) . . . . ?
C2B C3B C13B C12B -0.1(4) . . . . ?
C2B C3B C13B C4B -179.0(2) . . . . ?
C15B C12B C13B C3B -179.3(2) . . . . ?
C11B C12B C13B C3B 1.2(3) . . . . ?
C15B C12B C13B C4B -0.4(3) . . . . ?
C11B C12B C13B C4B -179.9(2) . . . . ?
C5B C4B C13B C3B 179.3(3) . . . . ?
C5B C4B C13B C12B 0.4(4) . . . . ?
C7A C8A C14A C15A -0.3(4) . . . . ?
C7A C8A C14A C9A 179.7(3) . . . . ?
C10A C9A C14A C8A 179.2(3) . . . . ?
C10A C9A C14A C15A -0.7(4) . . . . ?
C7B C8B C14B C9B -179.9(3) . . . . ?
C7B C8B C14B C15B -0.3(4) . . . . ?
C10B C9B C14B C8B -179.5(2) . . . . ?
C10B C9B C14B C15B 0.8(4) . . . . ?
C8A C14A C15A C16A 0.5(4) . . . . ?
C9A C14A C15A C16A -179.5(2) . . . . ?
C8A C14A C15A C12A -178.9(2) . . . . ?
C9A C14A C15A C12A 1.0(3) . . . . ?
C13A C12A C15A C14A -179.9(2) . . . . ?
C11A C12A C15A C14A 0.3(3) . . . . ?
C13A C12A C15A C16A 0.7(3) . . . . ?
C11A C12A C15A C16A -179.2(2) . . . . ?
C11B C12B C15B C16B 179.9(2) . . . . ?
C13B C12B C15B C16B 0.4(3) . . . . ?
C11B C12B C15B C14B -0.1(3) . . . . ?
C13B C12B C15B C14B -179.6(2) . . . . ?
C8B C14B C15B C16B -0.7(3) . . . . ?
C9B C14B C15B C16B 179.0(2) . . . . ?
C8B C14B C15B C12B 179.3(2) . . . . ?
C9B C14B C15B C12B -1.1(3) . . . . ?
C7A C6A C16A C15A 0.9(4) . . . . ?
C7A C6A C16A C5A -179.9(3) . . . . ?
C14A C15A C16A C6A -0.8(4) . . . . ?
C12A C15A C16A C6A 178.7(2) . . . . ?
C14A C15A C16A C5A 180.0(2) . . . . ?
C12A C15A C16A C5A -0.6(3) . . . . ?
C4A C5A C16A C6A -179.4(3) . . . . ?
C4A C5A C16A C15A -0.2(4) . . . . ?
C7B C6B C16B C15B -1.0(4) . . . . ?
C7B C6B C16B C5B -179.2(3) . . . . ?
C12B C15B C16B C6B -178.6(2) . . . . ?
C14B C15B C16B C6B 1.3(3) . . . . ?
C12B C15B C16B C5B -0.4(3) . . . . ?
C14B C15B C16B C5B 179.6(2) . . . . ?
C4B C5B C16B C6B 178.6(3) . . . . ?
C4B C5B C16B C15B 0.4(4) . . . . ?
C2A C1A C17A O1A -141.0(3) . . . . ?
C11A C1A C17A O1A 36.5(3) . . . . ?
C2A C1A C17A C18A 39.0(3) . . . . ?
C11A C1A C17A C18A -143.5(2) . . . . ?
C2B C1B C17B O1B 141.2(3) . . . . ?
C11B C1B C17B O1B -36.4(4) . . . . ?
C2B C1B C17B C18B -38.7(3) . . . . ?
C11B C1B C17B C18B 143.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.043
_database_code_depnum_ccdc_archive 'CCDC 984436'
#######################################################################
#
#                 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_orthopb

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 O2'
_chemical_formula_sum            'C20 H14 O2'
_chemical_formula_weight         286.31

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pnma '

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

_cell_length_a                   7.3519(3)
_cell_length_b                   16.6654(9)
_cell_length_c                   11.3344(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1388.72(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1775
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.90

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.367
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9827
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            5744
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1269
_reflns_number_gt                926
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0597P)²+0.4997P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1269
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.1119(3) 0.10257(12) 0.93578(17) 0.0562(6) Uani 1 1 d . . .
H1A H 0.0858 0.0517 0.9717 0.084 Uiso 1 1 calc R . .
H1B H 0.0510 0.1444 0.9786 0.084 Uiso 1 1 calc R . .
H1C H 0.2407 0.1119 0.9372 0.084 Uiso 1 1 calc R . .
C2 C 0.0464(3) 0.10214(11) 0.81030(16) 0.0456(5) Uani 1 1 d . . .
C3 C 0.0732(2) 0.17665(10) 0.73823(15) 0.0394(4) Uani 1 1 d . . .
C4 C 0.0652(3) 0.2500 0.7960(2) 0.0393(6) Uani 1 2 d S . .
H4 H 0.0540 0.2500 0.8778 0.047 Uiso 1 2 calc SR . .
C5 C 0.1004(2) 0.17537(10) 0.61470(15) 0.0382(4) Uani 1 1 d . . .
C6 C 0.1188(3) 0.10235(11) 0.54783(16) 0.0473(5) Uani 1 1 d . . .
H6 H 0.1110 0.0533 0.5866 0.057 Uiso 1 1 calc R . .
C7 C 0.1471(3) 0.10337(12) 0.43037(16) 0.0505(5) Uani 1 1 d . . .
H7 H 0.1562 0.0550 0.3900 0.061 Uiso 1 1 calc R . .
C8 C 0.1635(2) 0.17669(12) 0.36644(16) 0.0465(5) Uani 1 1 d . . .
C9 C 0.1489(3) 0.2500 0.4289(2) 0.0405(6) Uani 1 2 d S . .
C10 C 0.1176(3) 0.2500 0.5536(2) 0.0369(6) Uani 1 2 d S . .
C11 C 0.1930(3) 0.17816(14) 0.24444(18) 0.0595(6) Uani 1 1 d . . .
H11 H 0.2033 0.1302 0.2030 0.071 Uiso 1 1 calc R . .
C12 C 0.2068(4) 0.2500 0.1854(3) 0.0645(9) Uani 1 2 d S . .
H12 H 0.2258 0.2500 0.1042 0.077 Uiso 1 2 calc SR . .
O1 O -0.0303(2) 0.04354(8) 0.77058(13) 0.0706(5) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C2 1.501(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.214(2) . ?
C2 C3 1.499(2) . ?
C3 C4 1.388(2) . ?
C3 C5 1.415(2) . ?
C4 C3 1.388(2) 8_565 ?
C4 H4 0.9300 . ?
C5 C10 1.429(2) . ?
C5 C6 1.440(2) . ?
C6 C7 1.348(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.426(3) . ?
C7 H7 0.9300 . ?
C8 C11 1.400(3) . ?
C8 C9 1.416(2) . ?
C9 C8 1.416(2) 8_565 ?
C9 C10 1.432(3) . ?
C10 C5 1.429(2) 8_565 ?
C11 C12 1.376(2) . ?
C11 H11 0.9300 . ?
C12 C11 1.376(2) 8_565 ?
C12 H12 0.9300 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 121.66(17) . . ?
O1 C2 C1 120.26(17) . . ?
C3 C2 C1 118.04(16) . . ?
C4 C3 C5 119.10(16) . . ?
C4 C3 C2 117.82(16) . . ?
C5 C3 C2 123.05(15) . . ?
C3 C4 C3 123.4(2) . 8_565 ?
C3 C4 H4 118.3 . . ?
C3 C4 H4 118.3 8_565 . ?
C3 C5 C10 118.63(16) . . ?
C3 C5 C6 123.17(16) . . ?
C10 C5 C6 118.16(16) . . ?
C7 C6 C5 121.59(17) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 121.73(17) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C11 C8 C9 119.36(19) . . ?
C11 C8 C7 122.02(18) . . ?
C9 C8 C7 118.62(17) . . ?
C8 C9 C8 119.3(2) . 8_565 ?
C8 C9 C10 120.36(12) . . ?
C8 C9 C10 120.36(12) 8_565 . ?
C5 C10 C5 121.0(2) . 8_565 ?
C5 C10 C9 119.51(11) . . ?
C5 C10 C9 119.51(11) 8_565 . ?
C12 C11 C8 120.5(2) . . ?
C12 C11 H11 119.7 . . ?
C8 C11 H11 119.7 . . ?
C11 C12 C11 121.0(3) . 8_565 ?
C11 C12 H12 119.5 . . ?
C11 C12 H12 119.5 8_565 . ?

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 C2 C3 C4 145.3(2) . . . . ?
C1 C2 C3 C4 -32.7(3) . . . . ?
O1 C2 C3 C5 -32.8(3) . . . . ?
C1 C2 C3 C5 149.25(18) . . . . ?
C5 C3 C4 C3 3.5(4) . . . 8_565 ?
C2 C3 C4 C3 -174.65(16) . . . 8_565 ?
C4 C3 C5 C10 -0.5(3) . . . . ?
C2 C3 C5 C10 177.60(17) . . . . ?
C4 C3 C5 C6 177.08(18) . . . . ?
C2 C3 C5 C6 -4.9(3) . . . . ?
C3 C5 C6 C7 -179.12(17) . . . . ?
C10 C5 C6 C7 -1.6(3) . . . . ?
C5 C6 C7 C8 1.1(3) . . . . ?
C6 C7 C8 C11 179.95(19) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C11 C8 C9 C8 0.4(3) . . . 8_565 ?
C7 C8 C9 C8 -179.52(14) . . . 8_565 ?
C11 C8 C9 C10 179.6(2) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C3 C5 C10 C5 -2.4(3) . . . 8_565 ?
C6 C5 C10 C5 179.89(14) . . . 8_565 ?
C3 C5 C10 C9 178.75(19) . . . . ?
C6 C5 C10 C9 1.1(3) . . . . ?
C8 C9 C10 C5 -0.2(3) . . . . ?
C8 C9 C10 C5 179.03(18) 8_565 . . . ?
C8 C9 C10 C5 -179.03(18) . . . 8_565 ?
C8 C9 C10 C5 0.2(3) 8_565 . . 8_565 ?
C9 C8 C11 C12 -0.3(3) . . . . ?
C7 C8 C11 C12 179.5(2) . . . . ?
C8 C11 C12 C11 0.3(5) . . . 8_565 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.037
_database_code_depnum_ccdc_archive 'CCDC 984437'
#######################################################################
#
#                 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_0083_311212_mh_pyr_dimiso_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 O2'
_chemical_formula_sum            'C20 H14 O2'

_chemical_formula_weight         286.31

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P12(1)/n1

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

_cell_length_a                   9.243(5)
_cell_length_b                   7.463(5)
_cell_length_c                   10.095(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 98.880(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     688.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2765
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      28.30

_exptl_crystal_description       rectangular
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             300
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9783
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4832
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1200
_reflns_number_gt                941
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0726P)²+0.0885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1200
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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 0.13829(15) 0.1601(2) 0.07369(13) 0.0555(5) Uani 1 1 d . . .
C2 C 0.07919(17) 0.03437(19) 0.33931(16) 0.0317(4) Uani 1 1 d . . .
C3 C 0.06712(17) 0.02733(19) 0.47899(15) 0.0304(4) Uani 1 1 d . . .
C8 C 0.21508(18) 0.0851(2) 0.30205(17) 0.0343(4) Uani 1 1 d . . .
C4 C 0.18835(18) 0.0759(2) 0.57630(17) 0.0342(4) Uani 1 1 d . . .
C7 C 0.33273(19) 0.1270(2) 0.40093(18) 0.0387(5) Uani 1 1 d . . .
C1 C -0.04561(19) -0.0190(2) 0.24450(17) 0.0370(5) Uani 1 1 d . . .
C6 C 0.32000(19) 0.1259(2) 0.53490(19) 0.0393(5) Uani 1 1 d . . .
C5 C 0.1714(2) 0.0719(2) 0.71474(18) 0.0395(5) Uani 1 1 d . . .
C9 C 0.2351(2) 0.1022(2) 0.15801(18) 0.0392(5) Uani 1 1 d . . .
C10 C 0.3793(3) 0.0472(3) 0.1190(3) 0.0507(6) Uani 1 1 d . . .
H6 H 0.404(2) 0.160(3) 0.6041(19) 0.051(5) Uiso 1 1 d . . .
H1 H -0.039(2) -0.022(2) 0.1468(19) 0.043(5) Uiso 1 1 d . . .
H5 H 0.251(2) 0.113(3) 0.780(2) 0.051(5) Uiso 1 1 d . . .
H7 H 0.424(2) 0.163(2) 0.3762(16) 0.041(5) Uiso 1 1 d . . .
H10C H 0.412(3) -0.064(5) 0.146(3) 0.104(10) Uiso 1 1 d . . .
H10B H 0.453(3) 0.122(5) 0.151(3) 0.114(11) Uiso 1 1 d . . .
H10A H 0.369(4) 0.047(5) 0.025(3) 0.127(12) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C9 1.215(2) . ?
C2 C8 1.417(2) . ?
C2 C3 1.433(2) . ?
C2 C1 1.437(3) . ?
C3 C4 1.418(2) . ?
C3 C3 1.431(3) 3_556 ?
C8 C7 1.393(3) . ?
C8 C9 1.499(2) . ?
C4 C6 1.397(2) . ?
C4 C5 1.431(2) . ?
C7 C6 1.376(3) . ?
C7 H7 0.953(18) . ?
C1 C5 1.351(3) 3_556 ?
C1 H1 0.996(18) . ?
C6 H6 0.99(2) . ?
C5 C1 1.351(3) 3_556 ?
C5 H5 0.96(2) . ?
C9 C10 1.504(3) . ?
C10 H10C 0.91(4) . ?
C10 H10B 0.90(3) . ?
C10 H10A 0.94(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 C2 C3 118.55(15) . . ?
C8 C2 C1 123.41(15) . . ?
C3 C2 C1 117.97(14) . . ?
C4 C3 C3 119.73(18) . 3_556 ?
C4 C3 C2 119.94(14) . . ?
C3 C3 C2 120.33(18) 3_556 . ?
C7 C8 C2 119.70(15) . . ?
C7 C8 C9 118.43(15) . . ?
C2 C8 C9 121.82(16) . . ?
C6 C4 C3 119.51(16) . . ?
C6 C4 C5 122.00(17) . . ?
C3 C4 C5 118.50(15) . . ?
C6 C7 C8 121.81(15) . . ?
C6 C7 H7 118.2(10) . . ?
C8 C7 H7 119.9(10) . . ?
C5 C1 C2 121.22(16) 3_556 . ?
C5 C1 H1 118.5(11) 3_556 . ?
C2 C1 H1 120.2(11) . . ?
C7 C6 C4 120.43(17) . . ?
C7 C6 H6 121.0(11) . . ?
C4 C6 H6 118.6(11) . . ?
C1 C5 C4 122.22(18) 3_556 . ?
C1 C5 H5 119.2(11) 3_556 . ?
C4 C5 H5 118.5(11) . . ?
O1 C9 C8 121.46(15) . . ?
O1 C9 C10 119.99(17) . . ?
C8 C9 C10 118.54(18) . . ?
C9 C10 H10C 115.9(17) . . ?
C9 C10 H10B 113(2) . . ?
H10C C10 H10B 104(3) . . ?
C9 C10 H10A 108(2) . . ?
H10C C10 H10A 107(2) . . ?
H10B C10 H10A 109(3) . . ?

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
C8 C2 C3 C4 1.9(2) . . . . ?
C1 C2 C3 C4 178.94(14) . . . . ?
C8 C2 C3 C3 -178.52(16) . . . 3_556 ?
C1 C2 C3 C3 -1.5(2) . . . 3_556 ?
C3 C2 C8 C7 -0.2(2) . . . . ?
C1 C2 C8 C7 -177.03(14) . . . . ?
C3 C2 C8 C9 -177.72(14) . . . . ?
C1 C2 C8 C9 5.4(2) . . . . ?
C3 C3 C4 C6 178.79(17) 3_556 . . . ?
C2 C3 C4 C6 -1.6(2) . . . . ?
C3 C3 C4 C5 -1.2(2) 3_556 . . . ?
C2 C3 C4 C5 178.36(14) . . . . ?
C2 C8 C7 C6 -1.9(2) . . . . ?
C9 C8 C7 C6 175.70(15) . . . . ?
C8 C2 C1 C5 177.78(15) . . . 3_556 ?
C3 C2 C1 C5 0.9(2) . . . 3_556 ?
C8 C7 C6 C4 2.3(2) . . . . ?
C3 C4 C6 C7 -0.4(2) . . . . ?
C5 C4 C6 C7 179.57(15) . . . . ?
C6 C4 C5 C1 -178.15(16) . . . 3_556 ?
C3 C4 C5 C1 1.9(2) . . . 3_556 ?
C7 C8 C9 O1 -140.93(18) . . . . ?
C2 C8 C9 O1 36.7(2) . . . . ?
C7 C8 C9 C10 38.6(2) . . . . ?
C2 C8 C9 C10 -143.79(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.042
_database_code_depnum_ccdc_archive 'CCDC 984438'
#######################################################################
#
#                 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_output

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 O2'
_chemical_formula_sum            'C20 H14 O2'
_chemical_formula_weight         286.31

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'

_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                   8.1941(3)
_cell_length_b                   23.0417(9)
_cell_length_c                   7.4020(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.824(3)
_cell_angle_gamma                90.00
_cell_volume                     1394.43(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2427
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.363
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9828
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            10022
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2408
_reflns_number_gt                1521
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0489P)²+0.4384P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2408
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.1318
_refine_ls_wR_factor_gt          0.1157
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.7055(4) 0.16386(11) 0.0808(4) 0.0590(8) Uani 1 1 d . . .
H1A H 0.5943 0.1507 0.0658 0.089 Uiso 1 1 calc R . .
H1B H 0.7448 0.1596 0.2052 0.089 Uiso 1 1 calc R . .
H1C H 0.7722 0.1412 0.0056 0.089 Uiso 1 1 calc R . .
C2 C 0.7138(3) 0.22687(11) 0.0269(3) 0.0464(7) Uani 1 1 d . . .
C3 C 0.8626(3) 0.26091(10) 0.0892(3) 0.0407(6) Uani 1 1 d . . .
C4 C 0.8595(3) 0.32188(10) 0.1152(3) 0.0368(6) Uani 1 1 d . . .
C5 C 0.7156(3) 0.35670(11) 0.0867(3) 0.0428(6) Uani 1 1 d . . .
H5 H 0.6186 0.3390 0.0439 0.051 Uiso 1 1 calc R . .
C6 C 0.7157(3) 0.41426(11) 0.1198(3) 0.0436(6) Uani 1 1 d . . .
H6 H 0.6189 0.4349 0.0980 0.052 Uiso 1 1 calc R . .
C7 C 0.8594(3) 0.44478(10) 0.1874(3) 0.0361(6) Uani 1 1 d . . .
C8 C 0.8634(3) 0.50514(11) 0.2248(3) 0.0411(6) Uani 1 1 d . . .
C9 C 0.7117(4) 0.54122(11) 0.2264(3) 0.0497(7) Uani 1 1 d . . .
C10 C 0.7225(4) 0.60568(11) 0.2063(4) 0.0607(8) Uani 1 1 d . . .
H10A H 0.6180 0.6207 0.1623 0.091 Uiso 1 1 calc R . .
H10B H 0.8027 0.6150 0.1220 0.091 Uiso 1 1 calc R . .
H10C H 0.7538 0.6228 0.3217 0.091 Uiso 1 1 calc R . .
C11 C 1.0063(3) 0.35072(10) 0.1775(3) 0.0362(6) Uani 1 1 d . . .
C12 C 1.1547(3) 0.31903(11) 0.2074(3) 0.0409(6) Uani 1 1 d . . .
C13 C 1.1524(3) 0.25934(12) 0.1771(3) 0.0510(7) Uani 1 1 d . . .
H13 H 1.2487 0.2381 0.1948 0.061 Uiso 1 1 calc R . .
C14 C 1.0095(3) 0.23146(11) 0.1215(3) 0.0498(7) Uani 1 1 d . . .
H14 H 1.0113 0.1915 0.1050 0.060 Uiso 1 1 calc R . .
C15 C 1.3012(3) 0.34856(12) 0.2689(3) 0.0496(7) Uani 1 1 d . . .
H15 H 1.3974 0.3275 0.2902 0.060 Uiso 1 1 calc R . .
C16 C 1.3025(3) 0.40612(12) 0.2965(3) 0.0492(7) Uani 1 1 d . . .
H16 H 1.4000 0.4243 0.3346 0.059 Uiso 1 1 calc R . .
C17 C 1.1565(3) 0.44000(11) 0.2683(3) 0.0416(6) Uani 1 1 d . . .
C18 C 1.0070(3) 0.41207(10) 0.2107(3) 0.0350(6) Uani 1 1 d . . .
C19 C 1.0131(3) 0.53121(12) 0.2737(3) 0.0499(7) Uani 1 1 d . . .
H19 H 1.0165 0.5711 0.2924 0.060 Uiso 1 1 calc R . .
C20 C 1.1567(3) 0.49989(12) 0.2953(3) 0.0497(7) Uani 1 1 d . . .
H20 H 1.2543 0.5189 0.3281 0.060 Uiso 1 1 calc R . .
O1 O 0.6021(2) 0.24798(8) -0.0676(3) 0.0670(6) Uani 1 1 d . . .
O2 O 0.5804(3) 0.51984(9) 0.2550(4) 0.0907(8) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C2 1.508(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.216(3) . ?
C2 C3 1.497(3) . ?
C3 C14 1.389(3) . ?
C3 C4 1.419(3) . ?
C4 C11 1.424(3) . ?
C4 C5 1.430(3) . ?
C5 C6 1.349(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.433(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.418(3) . ?
C7 C18 1.426(3) . ?
C8 C19 1.391(3) . ?
C8 C9 1.496(3) . ?
C9 O2 1.215(3) . ?
C9 C10 1.496(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.423(3) . ?
C11 C18 1.435(3) . ?
C12 C13 1.393(3) . ?
C12 C15 1.428(3) . ?
C13 C14 1.374(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.342(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.432(3) . ?
C16 H16 0.9300 . ?
C17 C20 1.394(3) . ?
C17 C18 1.424(3) . ?
C19 C20 1.381(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 122.3(2) . . ?
O1 C2 C1 119.5(3) . . ?
C3 C2 C1 118.2(2) . . ?
C14 C3 C4 118.9(2) . . ?
C14 C3 C2 118.4(2) . . ?
C4 C3 C2 122.6(2) . . ?
C3 C4 C11 118.9(2) . . ?
C3 C4 C5 123.9(2) . . ?
C11 C4 C5 117.2(2) . . ?
C6 C5 C4 122.3(2) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 122.4(2) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C18 119.1(2) . . ?
C8 C7 C6 123.9(2) . . ?
C18 C7 C6 117.0(2) . . ?
C19 C8 C7 118.9(2) . . ?
C19 C8 C9 118.4(2) . . ?
C7 C8 C9 122.6(2) . . ?
O2 C9 C10 118.6(3) . . ?
O2 C9 C8 121.5(2) . . ?
C10 C9 C8 119.7(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C4 120.4(2) . . ?
C12 C11 C18 119.0(2) . . ?
C4 C11 C18 120.6(2) . . ?
C13 C12 C11 118.6(2) . . ?
C13 C12 C15 121.6(2) . . ?
C11 C12 C15 119.8(2) . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C3 122.3(3) . . ?
C13 C14 H14 118.8 . . ?
C3 C14 H14 118.8 . . ?
C16 C15 C12 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C12 C15 H15 119.4 . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C20 C17 C18 118.9(2) . . ?
C20 C17 C16 121.7(2) . . ?
C18 C17 C16 119.4(2) . . ?
C17 C18 C7 120.2(2) . . ?
C17 C18 C11 119.3(2) . . ?
C7 C18 C11 120.4(2) . . ?
C20 C19 C8 122.3(3) . . ?
C20 C19 H19 118.9 . . ?
C8 C19 H19 118.9 . . ?
C19 C20 C17 120.5(3) . . ?
C19 C20 H20 119.7 . . ?
C17 C20 H20 119.7 . . ?

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
O1 C2 C3 C14 -151.1(3) . . . . ?
C1 C2 C3 C14 27.4(3) . . . . ?
O1 C2 C3 C4 28.5(4) . . . . ?
C1 C2 C3 C4 -153.0(2) . . . . ?
C14 C3 C4 C11 -1.4(3) . . . . ?
C2 C3 C4 C11 179.01(19) . . . . ?
C14 C3 C4 C5 -179.8(2) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C3 C4 C5 C6 177.3(2) . . . . ?
C11 C4 C5 C6 -1.2(3) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C5 C6 C7 C8 -179.5(2) . . . . ?
C5 C6 C7 C18 2.9(3) . . . . ?
C18 C7 C8 C19 3.5(3) . . . . ?
C6 C7 C8 C19 -174.0(2) . . . . ?
C18 C7 C8 C9 -172.15(19) . . . . ?
C6 C7 C8 C9 10.4(3) . . . . ?
C19 C8 C9 O2 -151.1(3) . . . . ?
C7 C8 C9 O2 24.5(4) . . . . ?
C19 C8 C9 C10 24.3(3) . . . . ?
C7 C8 C9 C10 -160.1(2) . . . . ?
C3 C4 C11 C12 2.0(3) . . . . ?
C5 C4 C11 C12 -179.43(19) . . . . ?
C3 C4 C11 C18 -178.13(19) . . . . ?
C5 C4 C11 C18 0.4(3) . . . . ?
C4 C11 C12 C13 -1.0(3) . . . . ?
C18 C11 C12 C13 179.2(2) . . . . ?
C4 C11 C12 C15 179.64(19) . . . . ?
C18 C11 C12 C15 -0.2(3) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C15 C12 C13 C14 178.6(2) . . . . ?
C12 C13 C14 C3 1.4(4) . . . . ?
C4 C3 C14 C13 -0.3(3) . . . . ?
C2 C3 C14 C13 179.3(2) . . . . ?
C13 C12 C15 C16 179.5(2) . . . . ?
C11 C12 C15 C16 -1.1(3) . . . . ?
C12 C15 C16 C17 1.1(4) . . . . ?
C15 C16 C17 C20 -179.5(2) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C20 C17 C18 C7 -2.1(3) . . . . ?
C16 C17 C18 C7 178.0(2) . . . . ?
C20 C17 C18 C11 178.3(2) . . . . ?
C16 C17 C18 C11 -1.6(3) . . . . ?
C8 C7 C18 C17 -0.9(3) . . . . ?
C6 C7 C18 C17 176.73(19) . . . . ?
C8 C7 C18 C11 178.71(19) . . . . ?
C6 C7 C18 C11 -3.6(3) . . . . ?
C12 C11 C18 C17 1.5(3) . . . . ?
C4 C11 C18 C17 -178.32(18) . . . . ?
C12 C11 C18 C7 -178.10(18) . . . . ?
C4 C11 C18 C7 2.0(3) . . . . ?
C7 C8 C19 C20 -3.1(3) . . . . ?
C9 C8 C19 C20 172.7(2) . . . . ?
C8 C19 C20 C17 0.0(4) . . . . ?
C18 C17 C20 C19 2.6(3) . . . . ?
C16 C17 C20 C19 -177.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.037
_database_code_depnum_ccdc_archive 'CCDC 984439'
#######################################################################
#
#                 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_amonop

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H16 O3'
_chemical_formula_sum            'C22 H16 O3'
_chemical_formula_weight         328.35

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'

_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                   11.0402(6)
_cell_length_b                   20.0564(9)
_cell_length_c                   7.2682(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.682(3)
_cell_angle_gamma                90.00
_cell_volume                     1598.44(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1917
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      23.58

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.363
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9822
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            12353
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2825
_reflns_number_gt                1479
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.1259P)²+0.0567P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2825
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.2316
_refine_ls_wR_factor_gt          0.1756
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
C1 C 0.6544(4) 0.47150(19) 0.1571(5) 0.0775(11) Uani 1 1 d . . .
H1A H 0.6986 0.5126 0.1746 0.116 Uiso 1 1 calc R . .
H1B H 0.5943 0.4693 0.2425 0.116 Uiso 1 1 calc R . .
H1C H 0.6146 0.4694 0.0325 0.116 Uiso 1 1 calc R . .
C2 C 0.7409(3) 0.41417(17) 0.1909(4) 0.0584(9) Uani 1 1 d . . .
C3 C 0.6934(3) 0.34424(15) 0.1711(4) 0.0498(8) Uani 1 1 d . . .
C4 C 0.5712(3) 0.33623(17) 0.1021(4) 0.0558(9) Uani 1 1 d . . .
H4 H 0.5247 0.3744 0.0742 0.067 Uiso 1 1 calc R . .
C5 C 0.5146(3) 0.27470(16) 0.0724(4) 0.0503(8) Uani 1 1 d . . .
C6 C 0.5848(3) 0.21640(15) 0.1076(4) 0.0461(8) Uani 1 1 d . . .
C7 C 0.7101(3) 0.22235(15) 0.1800(4) 0.0436(8) Uani 1 1 d . . .
C8 C 0.7644(3) 0.28670(15) 0.2134(4) 0.0464(8) Uani 1 1 d . . .
C9 C 0.3819(3) 0.2747(2) 0.0068(5) 0.0712(11) Uani 1 1 d . . .
C10 C 0.3211(4) 0.3382(2) -0.0632(8) 0.1124(18) Uani 1 1 d . . .
H10A H 0.2362 0.3299 -0.1011 0.169 Uiso 1 1 calc R . .
H10B H 0.3590 0.3543 -0.1669 0.169 Uiso 1 1 calc R . .
H10C H 0.3291 0.3710 0.0337 0.169 Uiso 1 1 calc R . .
C11 C 0.5380(3) 0.15073(16) 0.0709(4) 0.0527(8) Uani 1 1 d . . .
H11 H 0.4571 0.1460 0.0203 0.063 Uiso 1 1 calc R . .
C12 C 0.6050(3) 0.09596(16) 0.1059(4) 0.0511(8) Uani 1 1 d . . .
H12 H 0.5692 0.0545 0.0801 0.061 Uiso 1 1 calc R . .
C13 C 0.7303(3) 0.09899(15) 0.1817(4) 0.0450(8) Uani 1 1 d . . .
C14 C 0.7823(3) 0.16362(15) 0.2163(4) 0.0442(8) Uani 1 1 d . . .
C15 C 0.9065(3) 0.16917(17) 0.2885(4) 0.0514(8) Uani 1 1 d . . .
C16 C 0.9556(3) 0.23372(19) 0.3281(5) 0.0630(10) Uani 1 1 d . . .
H16 H 1.0362 0.2375 0.3805 0.076 Uiso 1 1 calc R . .
C17 C 0.8900(3) 0.28907(18) 0.2927(4) 0.0570(9) Uani 1 1 d . . .
H17 H 0.9264 0.3303 0.3199 0.068 Uiso 1 1 calc R . .
C18 C 0.9766(3) 0.11120(19) 0.3167(5) 0.0645(10) Uani 1 1 d . . .
H18 H 1.0581 0.1147 0.3649 0.077 Uiso 1 1 calc R . .
C19 C 0.9285(3) 0.04983(17) 0.2753(4) 0.0603(9) Uani 1 1 d . . .
H19 H 0.9786 0.0125 0.2902 0.072 Uiso 1 1 calc R . .
C20 C 0.8055(3) 0.04191(16) 0.2111(4) 0.0505(8) Uani 1 1 d . . .
C21 C 0.7585(3) -0.02702(17) 0.1759(5) 0.0588(9) Uani 1 1 d . . .
C22 C 0.8404(4) -0.07815(19) 0.1088(6) 0.0929(14) Uani 1 1 d . . .
H22A H 0.7978 -0.1199 0.0926 0.139 Uiso 1 1 calc R . .
H22B H 0.9111 -0.0835 0.1978 0.139 Uiso 1 1 calc R . .
H22C H 0.8652 -0.0641 -0.0075 0.139 Uiso 1 1 calc R . .
O1 O 0.3198(3) 0.22583(17) 0.0057(6) 0.1344(16) Uani 1 1 d . . .
O2 O 0.8473(3) 0.42668(13) 0.2323(4) 0.0971(10) Uani 1 1 d . . .
O3 O 0.6551(2) -0.04250(12) 0.2028(4) 0.0815(9) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C2 1.497(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O2 1.205(4) . ?
C2 C3 1.498(4) . ?
C3 C4 1.393(4) . ?
C3 C8 1.409(4) . ?
C4 C5 1.389(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(4) . ?
C5 C9 1.487(5) . ?
C6 C7 1.426(4) . ?
C6 C11 1.429(4) . ?
C7 C14 1.429(4) . ?
C7 C8 1.432(4) . ?
C8 C17 1.439(4) . ?
C9 O1 1.195(4) . ?
C9 C10 1.500(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.332(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.430(4) . ?
C12 H12 0.9300 . ?
C13 C20 1.416(4) . ?
C13 C14 1.428(4) . ?
C14 C15 1.415(4) . ?
C15 C18 1.398(4) . ?
C15 C16 1.420(5) . ?
C16 C17 1.334(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.360(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.393(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.488(4) . ?
C21 O3 1.221(4) . ?
C21 C22 1.487(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 C1 117.8(3) . . ?
O2 C2 C3 122.6(3) . . ?
C1 C2 C3 119.6(3) . . ?
C4 C3 C8 118.4(3) . . ?
C4 C3 C2 117.1(3) . . ?
C8 C3 C2 124.5(3) . . ?
C5 C4 C3 123.9(3) . . ?
C5 C4 H4 118.0 . . ?
C3 C4 H4 118.0 . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 C9 117.3(3) . . ?
C6 C5 C9 124.0(3) . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 C11 123.4(3) . . ?
C7 C6 C11 117.4(3) . . ?
C6 C7 C14 119.7(3) . . ?
C6 C7 C8 120.5(3) . . ?
C14 C7 C8 119.9(3) . . ?
C3 C8 C7 119.3(3) . . ?
C3 C8 C17 123.1(3) . . ?
C7 C8 C17 117.6(3) . . ?
O1 C9 C5 123.0(4) . . ?
O1 C9 C10 117.4(4) . . ?
C5 C9 C10 119.6(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 122.9(3) . . ?
C12 C11 H11 118.5 . . ?
C6 C11 H11 118.5 . . ?
C11 C12 C13 122.0(3) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C20 C13 C14 119.4(3) . . ?
C20 C13 C12 123.2(3) . . ?
C14 C13 C12 117.2(3) . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 C7 120.0(3) . . ?
C13 C14 C7 120.8(3) . . ?
C18 C15 C14 119.0(3) . . ?
C18 C15 C16 122.5(3) . . ?
C14 C15 C16 118.5(3) . . ?
C17 C16 C15 122.3(3) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C8 121.7(3) . . ?
C16 C17 H17 119.1 . . ?
C8 C17 H17 119.1 . . ?
C19 C18 C15 121.7(3) . . ?
C19 C18 H18 119.2 . . ?
C15 C18 H18 119.2 . . ?
C18 C19 C20 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C13 119.4(3) . . ?
C19 C20 C21 118.1(3) . . ?
C13 C20 C21 122.6(3) . . ?
O3 C21 C22 119.5(3) . . ?
O3 C21 C20 121.5(3) . . ?
C22 C21 C20 119.0(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
O2 C2 C3 C4 -172.8(3) . . . . ?
C1 C2 C3 C4 6.7(4) . . . . ?
O2 C2 C3 C8 5.7(5) . . . . ?
C1 C2 C3 C8 -174.8(3) . . . . ?
C8 C3 C4 C5 0.1(5) . . . . ?
C2 C3 C4 C5 178.7(3) . . . . ?
C3 C4 C5 C6 -2.2(5) . . . . ?
C3 C4 C5 C9 177.0(3) . . . . ?
C4 C5 C6 C7 2.7(4) . . . . ?
C9 C5 C6 C7 -176.6(3) . . . . ?
C4 C5 C6 C11 -175.9(3) . . . . ?
C9 C5 C6 C11 4.9(5) . . . . ?
C5 C6 C7 C14 -180.0(3) . . . . ?
C11 C6 C7 C14 -1.3(4) . . . . ?
C5 C6 C7 C8 -1.1(4) . . . . ?
C11 C6 C7 C8 177.6(2) . . . . ?
C4 C3 C8 C7 1.6(4) . . . . ?
C2 C3 C8 C7 -176.9(3) . . . . ?
C4 C3 C8 C17 -177.3(3) . . . . ?
C2 C3 C8 C17 4.2(5) . . . . ?
C6 C7 C8 C3 -1.1(4) . . . . ?
C14 C7 C8 C3 177.8(3) . . . . ?
C6 C7 C8 C17 177.9(3) . . . . ?
C14 C7 C8 C17 -3.2(4) . . . . ?
C4 C5 C9 O1 -167.3(4) . . . . ?
C6 C5 C9 O1 11.9(6) . . . . ?
C4 C5 C9 C10 13.2(5) . . . . ?
C6 C5 C9 C10 -167.6(3) . . . . ?
C5 C6 C11 C12 -179.6(3) . . . . ?
C7 C6 C11 C12 1.8(5) . . . . ?
C6 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C20 -176.5(3) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
C20 C13 C14 C15 -3.3(4) . . . . ?
C12 C13 C14 C15 -179.0(2) . . . . ?
C20 C13 C14 C7 177.1(2) . . . . ?
C12 C13 C14 C7 1.5(4) . . . . ?
C6 C7 C14 C15 -179.8(3) . . . . ?
C8 C7 C14 C15 1.2(4) . . . . ?
C6 C7 C14 C13 -0.3(4) . . . . ?
C8 C7 C14 C13 -179.2(2) . . . . ?
C13 C14 C15 C18 2.7(4) . . . . ?
C7 C14 C15 C18 -177.7(3) . . . . ?
C13 C14 C15 C16 -177.8(3) . . . . ?
C7 C14 C15 C16 1.7(4) . . . . ?
C18 C15 C16 C17 176.7(3) . . . . ?
C14 C15 C16 C17 -2.7(5) . . . . ?
C15 C16 C17 C8 0.7(5) . . . . ?
C3 C8 C17 C16 -178.7(3) . . . . ?
C7 C8 C17 C16 2.3(4) . . . . ?
C14 C15 C18 C19 0.4(5) . . . . ?
C16 C15 C18 C19 -179.0(3) . . . . ?
C15 C18 C19 C20 -3.1(5) . . . . ?
C18 C19 C20 C13 2.4(5) . . . . ?
C18 C19 C20 C21 -177.6(3) . . . . ?
C14 C13 C20 C19 0.8(4) . . . . ?
C12 C13 C20 C19 176.2(3) . . . . ?
C14 C13 C20 C21 -179.2(3) . . . . ?
C12 C13 C20 C21 -3.8(5) . . . . ?
C19 C20 C21 O3 145.9(3) . . . . ?
C13 C20 C21 O3 -34.1(5) . . . . ?
C19 C20 C21 C22 -33.3(5) . . . . ?
C13 C20 C21 C22 146.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.076
_database_code_depnum_ccdc_archive 'CCDC 984440'
#######################################################################
#
#                 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_babu

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 O4'
_chemical_formula_sum            'C24 H18 O4'
_chemical_formula_weight         370.38

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2   '

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

_cell_length_a                   20.1864(6)
_cell_length_b                   39.6060(17)
_cell_length_c                   7.0261(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.988(2)
_cell_angle_gamma                90.00
_cell_volume                     5279.0(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2495
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      24.27

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.397
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2328
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9844
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            15979
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8235
_reflns_number_gt                5131
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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.

 The compound crystallizes in monoclinic system with space group C2. There 
 are three molecules in the asymmetric unit of which one of the molecules
 (C49...O12)is 2 fold disordered. The occupancy factors of disordered 
 components were refined as least squares variables with sum of their 
 occupancies restrained as 1. At the end of the refinement, the occupancy
 factor of each component converged as 0.5 within the limits of standard 
 deviations. Expansion of the structure shows that there is apparent 
 unacceptable contact between atoms O10,O12 and their mirror equivalents.
 However as the occupancies of each components of the molecule is 50%, 
 it may be inferred that the molecule and its mirror equivalent
 does not exist together; instead the molecule coexists with the mirror 
 equivalent of the disordered component. These are not connected through 
 unacceptable contacts.
;

_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)+(0.1117P)²+16.5705P] 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       0.0027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(3)
_refine_ls_number_reflns         8235
_refine_ls_number_parameters     1023
_refine_ls_number_restraints     1326
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2631
_refine_ls_wR_factor_gt          0.2275
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.006
_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
C1 C 0.3590(4) 0.3925(2) 0.1766(10) 0.040(2) Uani 1 1 d . . .
C2 C 0.4046(4) 0.3655(2) 0.2101(10) 0.0327(18) Uani 1 1 d . . .
C3 C 0.3828(4) 0.3318(2) 0.2027(11) 0.043(2) Uani 1 1 d . . .
H3 H 0.3355 0.3274 0.1804 0.052 Uiso 1 1 calc R . .
C4 C 0.4289(4) 0.3043(2) 0.2273(11) 0.039(2) Uani 1 1 d . . .
H4 H 0.4125 0.2824 0.2291 0.047 Uiso 1 1 calc R . .
C5 C 0.5018(4) 0.3100(2) 0.2496(10) 0.0348(19) Uani 1 1 d . . .
C6 C 0.5489(4) 0.2811(2) 0.2838(10) 0.0380(19) Uani 1 1 d . . .
C7 C 0.6206(4) 0.2892(2) 0.3228(11) 0.0377(19) Uani 1 1 d . . .
H7 H 0.6529 0.2717 0.3425 0.045 Uiso 1 1 calc R . .
C8 C 0.6449(4) 0.3219(2) 0.3330(10) 0.0347(18) Uani 1 1 d . . .
C9 C 0.5986(4) 0.3499(2) 0.2979(10) 0.0350(19) Uani 1 1 d . . .
C10 C 0.6220(4) 0.3841(2) 0.3038(10) 0.0320(18) Uani 1 1 d . . .
H10 H 0.6689 0.3882 0.3201 0.038 Uiso 1 1 calc R . .
C11 C 0.5804(4) 0.4091(2) 0.2875(9) 0.0332(18) Uani 1 1 d . . .
H11 H 0.5988 0.4309 0.2994 0.040 Uiso 1 1 calc R . .
C12 C 0.5047(3) 0.4049(2) 0.2505(9) 0.0251(17) Uani 1 1 d . . .
C13 C 0.4793(4) 0.3714(2) 0.2372(10) 0.038(2) Uani 1 1 d . . .
C14 C 0.5276(4) 0.34379(19) 0.2626(9) 0.0289(17) Uani 1 1 d . . .
C15 C 0.4571(4) 0.4311(2) 0.2184(10) 0.039(2) Uani 1 1 d . . .
C16 C 0.3880(4) 0.4247(2) 0.1771(10) 0.040(2) Uani 1 1 d . . .
H16 H 0.3572 0.4429 0.1465 0.048 Uiso 1 1 calc R . .
C17 C 0.2814(4) 0.3895(3) 0.1388(13) 0.049(2) Uani 1 1 d . . .
C18 C 0.2321(5) 0.4127(3) -0.0101(16) 0.085(4) Uani 1 1 d . . .
H18A H 0.2003 0.4226 0.0492 0.128 Uiso 1 1 calc R . .
H18B H 0.2056 0.4002 -0.1288 0.128 Uiso 1 1 calc R . .
H18C H 0.2584 0.4302 -0.0467 0.128 Uiso 1 1 calc R . .
C19 C 0.5285(5) 0.2466(3) 0.2609(16) 0.064(3) Uani 1 1 d . . .
C20 C 0.5793(6) 0.2191(3) 0.3413(18) 0.077(3) Uani 1 1 d . . .
H20A H 0.5552 0.1978 0.3121 0.115 Uiso 1 1 calc R . .
H20B H 0.6010 0.2216 0.4852 0.115 Uiso 1 1 calc R . .
H20C H 0.6149 0.2198 0.2792 0.115 Uiso 1 1 calc R . .
C21 C 0.7226(4) 0.3265(2) 0.3601(11) 0.0390(19) Uani 1 1 d . . .
C22 C 0.7727(4) 0.3051(3) 0.5211(14) 0.066(3) Uani 1 1 d . . .
H22A H 0.8195 0.3076 0.5164 0.100 Uiso 1 1 calc R . .
H22B H 0.7586 0.2818 0.4987 0.100 Uiso 1 1 calc R . .
H22C H 0.7723 0.3120 0.6515 0.100 Uiso 1 1 calc R . .
C23 C 0.4811(5) 0.4685(2) 0.2344(12) 0.043(2) Uani 1 1 d . . .
C24 C 0.4246(6) 0.4946(3) 0.1234(18) 0.081(3) Uani 1 1 d . . .
H24A H 0.4465 0.5133 0.0817 0.122 Uiso 1 1 calc R . .
H24B H 0.4010 0.5024 0.2128 0.122 Uiso 1 1 calc R . .
H24C H 0.3909 0.4843 0.0066 0.122 Uiso 1 1 calc R . .
O1 O 0.2615(3) 0.3673(2) 0.2287(10) 0.071(2) Uani 1 1 d . . .
O2 O 0.4640(4) 0.2374(2) 0.1947(17) 0.105(3) Uani 1 1 d . . .
O3 O 0.7421(3) 0.34567(18) 0.2571(8) 0.0583(17) Uani 1 1 d . . .
O4 O 0.5386(3) 0.47687(18) 0.3356(10) 0.0657(19) Uani 1 1 d . . .
C25 C 0.8602(4) 0.1629(2) 0.6695(11) 0.037(2) Uani 1 1 d . . .
C26 C 0.8832(4) 0.1308(2) 0.6825(12) 0.048(2) Uani 1 1 d . . .
H26 H 0.8515 0.1131 0.6652 0.057 Uiso 1 1 calc R . .
C27 C 0.9573(4) 0.1237(2) 0.7233(11) 0.043(2) Uani 1 1 d . . .
C28 C 1.0056(4) 0.1514(3) 0.7490(12) 0.055(3) Uani 1 1 d . . .
C29 C 1.0761(4) 0.1466(3) 0.7841(12) 0.047(2) Uani 1 1 d . . .
H29 H 1.0932 0.1246 0.7914 0.057 Uiso 1 1 calc R . .
C30 C 1.1232(4) 0.1737(2) 0.8094(13) 0.051(2) Uani 1 1 d . . .
H30 H 1.1706 0.1693 0.8332 0.062 Uiso 1 1 calc R . .
C31 C 1.0994(4) 0.2080(2) 0.7993(11) 0.0370(19) Uani 1 1 d . . .
C32 C 1.1465(4) 0.2359(3) 0.8245(13) 0.048(2) Uani 1 1 d . . .
C33 C 1.1194(5) 0.2671(2) 0.8306(13) 0.050(2) Uani 1 1 d . . .
H33 H 1.1504 0.2853 0.8645 0.060 Uiso 1 1 calc R . .
C34 C 1.0484(4) 0.2734(2) 0.7892(11) 0.0394(19) Uani 1 1 d . . .
C35 C 0.9999(4) 0.2486(2) 0.7612(10) 0.038(2) Uani 1 1 d . . .
C36 C 0.9268(4) 0.2512(3) 0.7146(12) 0.048(2) Uani 1 1 d . . .
H36 H 0.9077 0.2728 0.7005 0.058 Uiso 1 1 calc R . .
C37 C 0.8828(4) 0.2259(2) 0.6890(12) 0.043(2) Uani 1 1 d . . .
H37 H 0.8352 0.2301 0.6627 0.051 Uiso 1 1 calc R . .
C38 C 0.9080(4) 0.1916(2) 0.7015(12) 0.0399(19) Uani 1 1 d . . .
C39 C 0.9781(4) 0.1858(2) 0.7426(11) 0.0370(19) Uani 1 1 d . . .
C40 C 1.0255(4) 0.2143(2) 0.7686(12) 0.0365(19) Uani 1 1 d . . .
C41 C 0.7829(4) 0.1684(3) 0.6390(13) 0.049(2) Uani 1 1 d . . .
C42 C 0.7316(4) 0.1445(3) 0.4948(14) 0.058(3) Uani 1 1 d . . .
H42A H 0.7357 0.1226 0.5559 0.087 Uiso 1 1 calc R . .
H42B H 0.7420 0.1430 0.3717 0.087 Uiso 1 1 calc R . .
H42C H 0.6845 0.1528 0.4653 0.087 Uiso 1 1 calc R . .
C43 C 0.9761(5) 0.0889(3) 0.7352(15) 0.061(3) Uani 1 1 d . . .
C44 C 0.9257(5) 0.0627(3) 0.6598(19) 0.087(4) Uani 1 1 d . . .
H44A H 0.9190 0.0588 0.5196 0.130 Uiso 1 1 calc R . .
H44B H 0.8818 0.0693 0.6733 0.130 Uiso 1 1 calc R . .
H44C H 0.9424 0.0424 0.7357 0.130 Uiso 1 1 calc R . .
C45 C 1.2225(5) 0.2313(3) 0.8590(15) 0.063(3) Uani 1 1 d . . .
C46 C 1.2774(4) 0.2508(3) 1.0133(14) 0.057(3) Uani 1 1 d . . .
H46A H 1.3181 0.2368 1.0722 0.085 Uiso 1 1 calc R . .
H46B H 1.2597 0.2581 1.1171 0.085 Uiso 1 1 calc R . .
H46C H 1.2902 0.2701 0.9511 0.085 Uiso 1 1 calc R . .
C47 C 1.0255(5) 0.3113(2) 0.7775(13) 0.041(2) Uani 1 1 d . . .
C48 C 1.0825(6) 0.3380(3) 0.855(2) 0.084(4) Uani 1 1 d . . .
H48A H 1.1010 0.3438 0.7503 0.126 Uiso 1 1 calc R . .
H48B H 1.1198 0.3294 0.9704 0.126 Uiso 1 1 calc R . .
H48C H 1.0628 0.3578 0.8939 0.126 Uiso 1 1 calc R . .
O5 O 0.7596(3) 0.1884(2) 0.7319(10) 0.069(2) Uani 1 1 d . . .
O6 O 1.0395(4) 0.0793(2) 0.8126(19) 0.138(5) Uani 1 1 d . . .
O7 O 1.2415(3) 0.2110(2) 0.7576(12) 0.081(2) Uani 1 1 d . . .
O8 O 0.9663(4) 0.3187(2) 0.6847(15) 0.089(3) Uani 1 1 d . . .
C49 C 1.3472(17) 0.0476(7) 1.087(6) 0.033(3) Uani 0.501(4) 1 d PU A 1
C50 C 1.4002(14) 0.0258(8) 1.124(3) 0.028(3) Uani 0.501(4) 1 d PU A 1
C51 C 1.3863(7) -0.0062(4) 1.083(2) 0.031(3) Uani 0.501(4) 1 d PU A 1
H51 H 1.3397 -0.0135 1.0339 0.038 Uiso 0.501(4) 1 calc PR A 1
C52 C 1.4436(7) -0.0309(4) 1.1118(18) 0.034(3) Uani 0.501(4) 1 d PU A 1
H52 H 1.4347 -0.0535 1.0788 0.041 Uiso 0.501(4) 1 calc PR A 1
C53 C 1.5120(7) -0.0181(4) 1.1923(18) 0.030(2) Uani 0.501(4) 1 d PU A 1
C54 C 1.5725(7) -0.0414(4) 1.2353(18) 0.037(2) Uani 0.501(4) 1 d PU A 1
C55 C 1.6363(8) -0.0283(4) 1.318(2) 0.042(3) Uani 0.501(4) 1 d PU A 1
H55 H 1.6727 -0.0439 1.3418 0.050 Uiso 0.501(4) 1 calc PR A 1
C56 C 1.6594(12) 0.0050(7) 1.376(3) 0.039(3) Uani 0.501(4) 1 d PU A 1
C57 C 1.6041(15) 0.0313(9) 1.350(7) 0.030(3) Uani 0.501(4) 1 d PU A 1
C58 C 1.6030(10) 0.0666(6) 1.381(3) 0.035(4) Uani 0.501(4) 1 d PU A 1
H58 H 1.6463 0.0772 1.4403 0.042 Uiso 0.501(4) 1 calc PR A 1
C59 C 1.5521(8) 0.0841(4) 1.339(2) 0.024(3) Uani 0.501(4) 1 d PU A 1
H59 H 1.5612 0.1069 1.3686 0.029 Uiso 0.501(4) 1 calc PR A 1
C60 C 1.4782(8) 0.0754(5) 1.248(2) 0.022(3) Uani 0.501(4) 1 d PU A 1
C61 C 1.4661(12) 0.0384(9) 1.219(6) 0.026(3) Uani 0.501(4) 1 d PU A 1
C62 C 1.5284(15) 0.0137(7) 1.256(4) 0.031(3) Uani 0.501(4) 1 d PU A 1
C63 C 1.4228(8) 0.0968(4) 1.210(2) 0.027(3) Uani 0.501(4) 1 d PU A 1
C64 C 1.3535(11) 0.0851(7) 1.125(3) 0.027(3) Uani 0.501(4) 1 d PU A 1
H64 H 1.3146 0.0993 1.0949 0.032 Uiso 0.501(4) 1 calc PR A 1
C65 C 1.2703(14) 0.0424(8) 0.988(3) 0.041(4) Uani 0.501(4) 1 d PU A 1
C66 C 1.2107(12) 0.0703(7) 0.905(3) 0.067(5) Uani 0.501(4) 1 d PU A 1
H66A H 1.2271 0.0875 0.8357 0.100 Uiso 0.501(4) 1 calc PR A 1
H66B H 1.2000 0.0801 1.0157 0.100 Uiso 0.501(4) 1 calc PR A 1
H66C H 1.1690 0.0600 0.8122 0.100 Uiso 0.501(4) 1 calc PR A 1
C67 C 1.5565(6) -0.0781(4) 1.1972(16) 0.037(3) Uani 0.501(4) 1 d PDU . 1
C68 C 1.6090(11) -0.1016(6) 1.346(3) 0.045(5) Uani 0.501(4) 1 d PDU A 1
H68A H 1.5899 -0.1240 1.3314 0.068 Uiso 0.501(4) 1 calc PR A 1
H68B H 1.6179 -0.0938 1.4814 0.068 Uiso 0.501(4) 1 calc PR A 1
H68C H 1.6523 -0.1018 1.3175 0.068 Uiso 0.501(4) 1 calc PR A 1
C69 C 1.7288(13) 0.0123(6) 1.464(4) 0.046(4) Uani 0.501(4) 1 d PU A 1
C70 C 1.7874(12) -0.0084(7) 1.563(3) 0.051(5) Uani 0.501(4) 1 d PU A 1
H70A H 1.8299 0.0045 1.5923 0.077 Uiso 0.501(4) 1 calc PR A 1
H70B H 1.7886 -0.0270 1.4765 0.077 Uiso 0.501(4) 1 calc PR A 1
H70C H 1.7835 -0.0168 1.6866 0.077 Uiso 0.501(4) 1 calc PR A 1
C71 C 1.4258(6) 0.1328(4) 1.266(2) 0.036(3) Uani 0.501(4) 1 d PU A 1
C72 C 1.3809(13) 0.1609(7) 1.117(4) 0.043(4) Uani 0.501(4) 1 d PU A 1
H72A H 1.3469 0.1702 1.1698 0.065 Uiso 0.501(4) 1 calc PR A 1
H72B H 1.3569 0.1510 0.9864 0.065 Uiso 0.501(4) 1 calc PR A 1
H72C H 1.4116 0.1785 1.1027 0.065 Uiso 0.501(4) 1 calc PR A 1
O9 O 1.2482(10) 0.0113(6) 1.035(2) 0.056(4) Uani 0.501(4) 1 d PU A 1
O10 O 1.5150(4) -0.0868(2) 1.0403(11) 0.032(2) Uani 0.501(4) 1 d PDU . 1
O11 O 1.7494(7) 0.0475(4) 1.458(2) 0.068(4) Uani 0.501(4) 1 d PU A 1
O12 O 1.4600(6) 0.1449(3) 1.4224(17) 0.074(3) Uani 0.501(4) 1 d PU . 1
C49' C 1.3429(17) 0.0535(7) 1.090(6) 0.031(3) Uani 0.499(4) 1 d PU A 2
C50' C 1.3983(14) 0.0289(7) 1.167(3) 0.026(3) Uani 0.499(4) 1 d PU A 2
C51' C 1.3962(7) -0.0072(4) 1.200(2) 0.028(2) Uani 0.499(4) 1 d PU A 2
H51' H 1.3516 -0.0170 1.1599 0.034 Uiso 0.499(4) 1 calc PR A 2
C52' C 1.4489(7) -0.0274(4) 1.2773(18) 0.034(3) Uani 0.499(4) 1 d PU A 2
H52' H 1.4386 -0.0496 1.3007 0.041 Uiso 0.499(4) 1 calc PR A 2
C53' C 1.5225(7) -0.0184(4) 1.331(2) 0.037(2) Uani 0.499(4) 1 d PU A 2
C54' C 1.5790(7) -0.0400(4) 1.4144(18) 0.034(2) Uani 0.499(4) 1 d PU A 2
C55' C 1.6439(8) -0.0272(5) 1.451(2) 0.043(3) Uani 0.499(4) 1 d PU A 2
H55' H 1.6818 -0.0421 1.4904 0.051 Uiso 0.499(4) 1 calc PR A 2
C56' C 1.6582(12) 0.0075(7) 1.433(3) 0.035(3) Uani 0.499(4) 1 d PU A 2
C57' C 1.5959(15) 0.0273(9) 1.347(7) 0.029(3) Uani 0.499(4) 1 d PU A 2
C58' C 1.6161(9) 0.0641(6) 1.348(3) 0.025(3) Uani 0.499(4) 1 d PU A 2
H58' H 1.6629 0.0711 1.3969 0.030 Uiso 0.499(4) 1 calc PR A 2
C59' C 1.5583(8) 0.0878(5) 1.269(2) 0.027(3) Uani 0.499(4) 1 d PU A 2
H59' H 1.5661 0.1107 1.2587 0.033 Uiso 0.499(4) 1 calc PR A 2
C60' C 1.4918(7) 0.0745(5) 1.210(2) 0.023(3) Uani 0.499(4) 1 d PU A 2
C61' C 1.4773(12) 0.0402(9) 1.215(6) 0.026(3) Uani 0.499(4) 1 d PU A 2
C62' C 1.5307(15) 0.0189(6) 1.292(3) 0.028(3) Uani 0.499(4) 1 d PU A 2
C63' C 1.4314(8) 0.0971(5) 1.139(2) 0.032(3) Uani 0.499(4) 1 d PU A 2
C64' C 1.3619(12) 0.0833(7) 1.084(3) 0.030(4) Uani 0.499(4) 1 d PU A 2
H64' H 1.3254 0.0989 1.0381 0.036 Uiso 0.499(4) 1 calc PR A 2
C65' C 1.2654(14) 0.0377(8) 1.032(3) 0.039(4) Uani 0.499(4) 1 d PU A 2
C66' C 1.2155(10) 0.0654(6) 0.999(3) 0.055(4) Uani 0.499(4) 1 d PU A 2
H66D H 1.2187 0.0795 0.8911 0.083 Uiso 0.499(4) 1 calc PR A 2
H66E H 1.2264 0.0786 1.1207 0.083 Uiso 0.499(4) 1 calc PR A 2
H66F H 1.1686 0.0566 0.9638 0.083 Uiso 0.499(4) 1 calc PR A 2
C67' C 1.5727(6) -0.0769(4) 1.4464(18) 0.030(2) Uani 0.499(4) 1 d PU A 2
C68' C 1.6126(14) -0.1021(7) 1.408(3) 0.054(5) Uani 0.499(4) 1 d PU A 2
H68D H 1.6279 -0.1172 1.5213 0.080 Uiso 0.499(4) 1 calc PR A 2
H68E H 1.6530 -0.0924 1.3857 0.080 Uiso 0.499(4) 1 calc PR A 2
H68F H 1.5850 -0.1143 1.2892 0.080 Uiso 0.499(4) 1 calc PR A 2
C69' C 1.7355(14) 0.0205(7) 1.499(4) 0.045(4) Uani 0.499(4) 1 d PU A 2
C70' C 1.7916(12) -0.0102(7) 1.493(4) 0.056(5) Uani 0.499(4) 1 d PU A 2
H70D H 1.8390 -0.0032 1.5663 0.084 Uiso 0.499(4) 1 calc PR A 2
H70E H 1.7871 -0.0148 1.3547 0.084 Uiso 0.499(4) 1 calc PR A 2
H70F H 1.7811 -0.0303 1.5536 0.084 Uiso 0.499(4) 1 calc PR A 2
C71' C 1.4469(8) 0.1339(4) 1.097(2) 0.048(3) Uani 0.499(4) 1 d PU A 2
C72' C 1.3947(15) 0.1576(8) 1.162(4) 0.060(6) Uani 0.499(4) 1 d PU A 2
H72D H 1.4136 0.1801 1.1847 0.090 Uiso 0.499(4) 1 calc PR A 2
H72E H 1.3896 0.1491 1.2837 0.090 Uiso 0.499(4) 1 calc PR A 2
H72F H 1.3496 0.1580 1.0558 0.090 Uiso 0.499(4) 1 calc PR A 2
O9' O 1.2491(9) 0.0099(5) 0.957(2) 0.048(4) Uani 0.499(4) 1 d PU A 2
O10' O 1.5350(4) -0.0863(3) 1.5152(14) 0.048(3) Uani 0.499(4) 1 d PU . 2
O11' O 1.7512(7) 0.0434(4) 1.576(2) 0.060(3) Uani 0.499(4) 1 d PU A 2
O12' O 1.5000 0.1430(3) 1.0000 0.079(3) Uani 0.999(7) 2 d SPU . 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C2 1.379(12) . ?
C1 C16 1.401(12) . ?
C1 C17 1.502(11) . ?
C2 C3 1.399(12) . ?
C2 C13 1.473(10) . ?
C3 C4 1.404(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.443(10) . ?
C4 H4 0.9300 . ?
C5 C14 1.427(11) . ?
C5 C6 1.455(12) . ?
C6 C7 1.416(11) . ?
C6 C19 1.420(15) . ?
C7 C8 1.376(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.416(12) . ?
C8 C21 1.525(10) . ?
C9 C14 1.390(10) . ?
C9 C10 1.429(12) . ?
C10 C11 1.279(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.471(9) . ?
C11 H11 0.9300 . ?
C12 C15 1.380(11) . ?
C12 C13 1.411(11) . ?
C13 C14 1.436(11) . ?
C15 C16 1.349(10) . ?
C15 C23 1.551(12) . ?
C16 H16 0.9300 . ?
C17 O1 1.228(11) . ?
C17 C18 1.488(14) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O2 1.277(13) . ?
C19 C20 1.470(15) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O3 1.205(9) . ?
C21 C22 1.497(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O4 1.183(10) . ?
C23 C24 1.539(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.344(12) . ?
C25 C38 1.458(11) . ?
C25 C41 1.516(11) . ?
C26 C27 1.452(11) . ?
C26 H26 0.9300 . ?
C27 C43 1.426(14) . ?
C27 C28 1.436(12) . ?
C28 C29 1.372(11) . ?
C28 C39 1.465(13) . ?
C29 C30 1.405(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.433(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.430(12) . ?
C31 C40 1.455(10) . ?
C32 C33 1.356(12) . ?
C32 C45 1.480(12) . ?
C33 C34 1.384(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.353(12) . ?
C34 C47 1.563(12) . ?
C35 C36 1.402(10) . ?
C35 C40 1.449(12) . ?
C36 C37 1.308(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.443(12) . ?
C37 H37 0.9300 . ?
C38 C39 1.364(11) . ?
C39 C40 1.451(11) . ?
C41 O5 1.220(10) . ?
C41 C42 1.508(12) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 O6 1.264(12) . ?
C43 C44 1.421(15) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 O7 1.221(12) . ?
C45 C46 1.475(13) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O8 1.187(11) . ?
C47 C48 1.522(14) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.33(4) . ?
C49 C65 1.48(4) . ?
C49 C64 1.51(4) . ?
C50 C51 1.31(3) . ?
C50 C61 1.36(4) . ?
C51 C52 1.47(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.397(18) . ?
C52 H52 0.9300 . ?
C53 C62 1.34(3) . ?
C53 C54 1.477(19) . ?
C54 C55 1.32(2) . ?
C54 C67 1.49(2) . ?
C55 C56 1.41(3) . ?
C55 H55 0.9300 . ?
C56 C69 1.36(3) . ?
C56 C57 1.49(4) . ?
C57 C58 1.41(4) . ?
C57 C62 1.60(4) . ?
C58 C59 1.19(3) . ?
C58 H58 0.9300 . ?
C59 C60 1.45(2) . ?
C59 H59 0.9300 . ?
C60 C63 1.35(2) . ?
C60 C61 1.49(4) . ?
C61 C62 1.54(4) . ?
C63 C64 1.40(3) . ?
C63 C71 1.48(2) . ?
C64 H64 0.9300 . ?
C65 O9 1.39(3) . ?
C65 C66 1.59(4) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 O10 1.185(12) . ?
C67 C68 1.524(15) . ?
C67 O10 1.828(14) 2_857 ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.41(4) . ?
C69 O11 1.46(3) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 O12 1.180(16) . ?
C71 C72 1.58(3) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
O10 O10 0.674(13) 2_857 ?
O10 C67 1.828(14) 2_857 ?
O12 O12 1.61(2) 2_858 ?
C49' C64' 1.24(4) . ?
C49' C50' 1.44(4) . ?
C49' C65' 1.60(4) . ?
C50' C51' 1.45(3) . ?
C50' C61' 1.58(4) . ?
C51' C52' 1.29(2) . ?
C51' H51' 0.9300 . ?
C52' C53' 1.447(19) . ?
C52' H52' 0.9300 . ?
C53' C54' 1.38(2) . ?
C53' C62' 1.52(3) . ?
C54' C55' 1.34(2) . ?
C54' C67' 1.49(2) . ?
C55' C56' 1.42(3) . ?
C55' H55' 0.9300 . ?
C56' C57' 1.43(4) . ?
C56' C69' 1.56(3) . ?
C57' C62' 1.28(4) . ?
C57' C58' 1.51(4) . ?
C58' C59' 1.45(3) . ?
C58' H58' 0.9300 . ?
C59' C60' 1.37(2) . ?
C59' H59' 0.9300 . ?
C60' C61' 1.39(4) . ?
C60' C63' 1.46(2) . ?
C61' C62' 1.33(4) . ?
C63' C64' 1.43(3) . ?
C63' C71' 1.54(2) . ?
C64' H64' 0.9300 . ?
C65' O9' 1.21(4) . ?
C65' C66' 1.46(4) . ?
C66' H66D 0.9600 . ?
C66' H66E 0.9600 . ?
C66' H66F 0.9600 . ?
C67' O10' 1.096(14) . ?
C67' C68' 1.37(3) . ?
C68' H68D 0.9600 . ?
C68' H68E 0.9600 . ?
C68' H68F 0.9600 . ?
C69' O11' 1.05(3) . ?
C69' C70' 1.67(4) . ?
C70' H70D 0.9600 . ?
C70' H70E 0.9600 . ?
C70' H70F 0.9600 . ?
C71' O12' 1.496(18) . ?
C71' C72' 1.59(3) . ?
C72' H72D 0.9600 . ?
C72' H72E 0.9600 . ?
C72' H72F 0.9600 . ?
O10' O10' 1.356(16) 2_858 ?
O12' C71' 1.496(18) 2_857 ?

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
C2 C1 C16 116.9(7) . . ?
C2 C1 C17 124.4(8) . . ?
C16 C1 C17 118.7(8) . . ?
C1 C2 C3 123.5(7) . . ?
C1 C2 C13 119.4(8) . . ?
C3 C2 C13 116.9(7) . . ?
C2 C3 C4 123.3(7) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C5 119.9(7) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C14 C5 C4 119.4(7) . . ?
C14 C5 C6 121.5(7) . . ?
C4 C5 C6 118.6(8) . . ?
C7 C6 C19 118.5(8) . . ?
C7 C6 C5 114.9(8) . . ?
C19 C6 C5 126.2(8) . . ?
C8 C7 C6 123.0(8) . . ?
C8 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C7 C8 C9 121.7(7) . . ?
C7 C8 C21 116.8(7) . . ?
C9 C8 C21 121.1(7) . . ?
C14 C9 C8 118.3(8) . . ?
C14 C9 C10 118.7(7) . . ?
C8 C9 C10 123.0(7) . . ?
C11 C10 C9 122.2(7) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 122.5(8) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C15 C12 C13 118.6(6) . . ?
C15 C12 C11 124.5(7) . . ?
C13 C12 C11 116.8(7) . . ?
C12 C13 C14 119.4(7) . . ?
C12 C13 C2 119.4(8) . . ?
C14 C13 C2 121.0(7) . . ?
C9 C14 C5 120.4(7) . . ?
C9 C14 C13 120.3(7) . . ?
C5 C14 C13 119.3(7) . . ?
C16 C15 C12 120.2(8) . . ?
C16 C15 C23 118.1(8) . . ?
C12 C15 C23 121.6(6) . . ?
C15 C16 C1 124.9(8) . . ?
C15 C16 H16 117.5 . . ?
C1 C16 H16 117.5 . . ?
O1 C17 C18 123.0(8) . . ?
O1 C17 C1 118.1(8) . . ?
C18 C17 C1 118.9(9) . . ?
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 . . ?
O2 C19 C6 122.4(10) . . ?
O2 C19 C20 114.7(11) . . ?
C6 C19 C20 122.2(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C22 122.4(7) . . ?
O3 C21 C8 122.3(7) . . ?
C22 C21 C8 115.3(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 C24 121.5(8) . . ?
O4 C23 C15 122.0(8) . . ?
C24 C23 C15 116.4(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C38 122.0(7) . . ?
C26 C25 C41 117.5(7) . . ?
C38 C25 C41 120.3(8) . . ?
C25 C26 C27 120.5(8) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C43 C27 C28 125.2(8) . . ?
C43 C27 C26 115.8(8) . . ?
C28 C27 C26 119.0(9) . . ?
C29 C28 C27 122.2(9) . . ?
C29 C28 C39 119.6(8) . . ?
C27 C28 C39 118.2(8) . . ?
C28 C29 C30 122.1(9) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C31 121.2(8) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 122.1(7) . . ?
C32 C31 C40 119.2(8) . . ?
C30 C31 C40 118.7(7) . . ?
C33 C32 C31 116.8(7) . . ?
C33 C32 C45 120.8(9) . . ?
C31 C32 C45 122.2(9) . . ?
C32 C33 C34 123.9(8) . . ?
C32 C33 H33 118.0 . . ?
C34 C33 H33 118.0 . . ?
C35 C34 C33 123.0(9) . . ?
C35 C34 C47 120.1(7) . . ?
C33 C34 C47 116.9(8) . . ?
C34 C35 C36 129.4(9) . . ?
C34 C35 C40 116.3(7) . . ?
C36 C35 C40 114.1(7) . . ?
C37 C36 C35 126.1(9) . . ?
C37 C36 H36 117.0 . . ?
C35 C36 H36 117.0 . . ?
C36 C37 C38 120.2(8) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 119.4(8) . . ?
C39 C38 C25 119.0(8) . . ?
C37 C38 C25 121.6(7) . . ?
C38 C39 C40 119.1(8) . . ?
C38 C39 C28 121.2(8) . . ?
C40 C39 C28 119.6(7) . . ?
C35 C40 C39 121.0(7) . . ?
C35 C40 C31 120.2(7) . . ?
C39 C40 C31 118.9(7) . . ?
O5 C41 C42 117.7(7) . . ?
O5 C41 C25 125.8(8) . . ?
C42 C41 C25 116.2(8) . . ?
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 . . ?
O6 C43 C44 115.6(10) . . ?
O6 C43 C27 121.7(9) . . ?
C44 C43 C27 122.7(8) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O7 C45 C46 117.8(8) . . ?
O7 C45 C32 120.0(9) . . ?
C46 C45 C32 122.2(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O8 C47 C48 121.3(9) . . ?
O8 C47 C34 119.5(8) . . ?
C48 C47 C34 118.4(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C65 130(3) . . ?
C50 C49 C64 126(3) . . ?
C65 C49 C64 103(2) . . ?
C51 C50 C49 119(3) . . ?
C51 C50 C61 124(3) . . ?
C49 C50 C61 116(3) . . ?
C50 C51 C52 120.9(17) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C53 C52 C51 115.9(13) . . ?
C53 C52 H52 122.1 . . ?
C51 C52 H52 122.1 . . ?
C62 C53 C52 125.0(17) . . ?
C62 C53 C54 115.3(16) . . ?
C52 C53 C54 119.4(14) . . ?
C55 C54 C53 117.2(15) . . ?
C55 C54 C67 125.3(14) . . ?
C53 C54 C67 117.3(12) . . ?
C54 C55 C56 131.9(17) . . ?
C54 C55 H55 114.0 . . ?
C56 C55 H55 114.0 . . ?
C69 C56 C55 121(2) . . ?
C69 C56 C57 121(2) . . ?
C55 C56 C57 117(2) . . ?
C58 C57 C56 136(2) . . ?
C58 C57 C62 115(3) . . ?
C56 C57 C62 108(3) . . ?
C59 C58 C57 127(2) . . ?
C59 C58 H58 116.7 . . ?
C57 C58 H58 116.7 . . ?
C58 C59 C60 130.0(19) . . ?
C58 C59 H59 115.0 . . ?
C60 C59 H59 115.0 . . ?
C63 C60 C59 126.6(17) . . ?
C63 C60 C61 120.2(16) . . ?
C59 C60 C61 112.9(16) . . ?
C50 C61 C60 121(3) . . ?
C50 C61 C62 117(3) . . ?
C60 C61 C62 121.1(19) . . ?
C53 C62 C61 116(2) . . ?
C53 C62 C57 130(3) . . ?
C61 C62 C57 114(2) . . ?
C60 C63 C64 121.1(18) . . ?
C60 C63 C71 126.5(14) . . ?
C64 C63 C71 112.2(15) . . ?
C63 C64 C49 114(2) . . ?
C63 C64 H64 122.8 . . ?
C49 C64 H64 122.8 . . ?
O9 C65 C49 112(2) . . ?
O9 C65 C66 116(2) . . ?
C49 C65 C66 128(2) . . ?
O10 C67 C54 119.3(11) . . ?
O10 C67 C68 124.4(14) . . ?
C54 C67 C68 114.5(13) . . ?
O10 C67 O10 7.8(5) . 2_857 ?
C54 C67 O10 113.7(9) . 2_857 ?
C68 C67 O10 131.1(13) . 2_857 ?
C56 C69 C70 131(3) . . ?
C56 C69 O11 117(2) . . ?
C70 C69 O11 112(2) . . ?
O12 C71 C63 126.8(13) . . ?
O12 C71 C72 110.6(16) . . ?
C63 C71 C72 122.5(14) . . ?
O10 O10 C67 158.3(15) 2_857 . ?
O10 O10 C67 13.9(9) 2_857 2_857 ?
C67 O10 C67 151.8(13) . 2_857 ?
C71 O12 O12 139.7(14) . 2_858 ?
C64' C49' C50' 116(3) . . ?
C64' C49' C65' 130(3) . . ?
C50' C49' C65' 113(3) . . ?
C49' C50' C51' 132(3) . . ?
C49' C50' C61' 119(3) . . ?
C51' C50' C61' 109(2) . . ?
C52' C51' C50' 127.7(16) . . ?
C52' C51' H51' 116.2 . . ?
C50' C51' H51' 116.2 . . ?
C51' C52' C53' 125.6(15) . . ?
C51' C52' H52' 117.2 . . ?
C53' C52' H52' 117.2 . . ?
C54' C53' C52' 125.8(15) . . ?
C54' C53' C62' 123.3(16) . . ?
C52' C53' C62' 110.8(15) . . ?
C55' C54' C53' 117.2(15) . . ?
C55' C54' C67' 117.9(13) . . ?
C53' C54' C67' 124.6(13) . . ?
C54' C55' C56' 124.2(17) . . ?
C54' C55' H55' 117.9 . . ?
C56' C55' H55' 117.9 . . ?
C55' C56' C57' 113(2) . . ?
C55' C56' C69' 120(2) . . ?
C57' C56' C69' 126(2) . . ?
C62' C57' C56' 130(3) . . ?
C62' C57' C58' 120(3) . . ?
C56' C57' C58' 109(2) . . ?
C59' C58' C57' 116.1(19) . . ?
C59' C58' H58' 121.9 . . ?
C57' C58' H58' 121.9 . . ?
C60' C59' C58' 116.4(17) . . ?
C60' C59' H59' 121.8 . . ?
C58' C59' H59' 121.8 . . ?
C59' C60' C61' 124.1(17) . . ?
C59' C60' C63' 119.2(18) . . ?
C61' C60' C63' 116.6(16) . . ?
C62' C61' C60' 119(2) . . ?
C62' C61' C50' 122(3) . . ?
C60' C61' C50' 119(2) . . ?
C57' C62' C61' 124(3) . . ?
C57' C62' C53' 111(3) . . ?
C61' C62' C53' 124(3) . . ?
C64' C63' C60' 119.2(18) . . ?
C64' C63' C71' 123.7(16) . . ?
C60' C63' C71' 116.4(14) . . ?
C49' C64' C63' 130(3) . . ?
C49' C64' H64' 115.2 . . ?
C63' C64' H64' 115.2 . . ?
O9' C65' C66' 123(2) . . ?
O9' C65' C49' 124(3) . . ?
C66' C65' C49' 108(2) . . ?
C65' C66' H66D 109.5 . . ?
C65' C66' H66E 109.5 . . ?
H66D C66' H66E 109.5 . . ?
C65' C66' H66F 109.5 . . ?
H66D C66' H66F 109.5 . . ?
H66E C66' H66F 109.5 . . ?
O10' C67' C68' 112.7(19) . . ?
O10' C67' C54' 120.5(12) . . ?
C68' C67' C54' 126.8(17) . . ?
C67' C68' H68D 109.5 . . ?
C67' C68' H68E 109.5 . . ?
H68D C68' H68E 109.5 . . ?
C67' C68' H68F 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
O11' C69' C56' 122(3) . . ?
O11' C69' C70' 124(2) . . ?
C56' C69' C70' 112(2) . . ?
C69' C70' H70D 109.5 . . ?
C69' C70' H70E 109.5 . . ?
H70D C70' H70E 109.5 . . ?
C69' C70' H70F 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
O12' C71' C63' 122.7(13) . . ?
O12' C71' C72' 129.5(17) . . ?
C63' C71' C72' 107.7(17) . . ?
C71' C72' H72D 109.5 . . ?
C71' C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
C71' C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
C67' O10' O10' 140.7(13) . 2_858 ?
C71' O12' C71' 152.1(14) . 2_857 ?

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
C16 C1 C2 C3 -176.3(6) . . . . ?
C17 C1 C2 C3 3.3(11) . . . . ?
C16 C1 C2 C13 -2.0(10) . . . . ?
C17 C1 C2 C13 177.5(6) . . . . ?
C1 C2 C3 C4 176.8(7) . . . . ?
C13 C2 C3 C4 2.5(10) . . . . ?
C2 C3 C4 C5 -3.8(11) . . . . ?
C3 C4 C5 C14 4.9(10) . . . . ?
C3 C4 C5 C6 177.3(6) . . . . ?
C14 C5 C6 C7 -2.2(9) . . . . ?
C4 C5 C6 C7 -174.4(6) . . . . ?
C14 C5 C6 C19 -175.2(7) . . . . ?
C4 C5 C6 C19 12.6(11) . . . . ?
C19 C6 C7 C8 175.2(7) . . . . ?
C5 C6 C7 C8 1.6(10) . . . . ?
C6 C7 C8 C9 -2.2(11) . . . . ?
C6 C7 C8 C21 -175.5(6) . . . . ?
C7 C8 C9 C14 3.3(10) . . . . ?
C21 C8 C9 C14 176.3(6) . . . . ?
C7 C8 C9 C10 -178.9(6) . . . . ?
C21 C8 C9 C10 -5.9(10) . . . . ?
C14 C9 C10 C11 3.4(10) . . . . ?
C8 C9 C10 C11 -174.4(6) . . . . ?
C9 C10 C11 C12 -3.3(10) . . . . ?
C10 C11 C12 C15 -175.5(6) . . . . ?
C10 C11 C12 C13 1.1(9) . . . . ?
C15 C12 C13 C14 177.7(6) . . . . ?
C11 C12 C13 C14 0.9(9) . . . . ?
C15 C12 C13 C2 -6.1(9) . . . . ?
C11 C12 C13 C2 177.1(5) . . . . ?
C1 C2 C13 C12 6.9(10) . . . . ?
C3 C2 C13 C12 -178.5(6) . . . . ?
C1 C2 C13 C14 -177.0(6) . . . . ?
C3 C2 C13 C14 -2.4(9) . . . . ?
C8 C9 C14 C5 -3.9(9) . . . . ?
C10 C9 C14 C5 178.1(6) . . . . ?
C8 C9 C14 C13 176.6(6) . . . . ?
C10 C9 C14 C13 -1.3(9) . . . . ?
C4 C5 C14 C9 175.6(6) . . . . ?
C6 C5 C14 C9 3.5(9) . . . . ?
C4 C5 C14 C13 -4.9(9) . . . . ?
C6 C5 C14 C13 -177.0(6) . . . . ?
C12 C13 C14 C9 -0.7(9) . . . . ?
C2 C13 C14 C9 -176.8(6) . . . . ?
C12 C13 C14 C5 179.8(6) . . . . ?
C2 C13 C14 C5 3.7(9) . . . . ?
C13 C12 C15 C16 0.6(10) . . . . ?
C11 C12 C15 C16 177.1(6) . . . . ?
C13 C12 C15 C23 178.8(6) . . . . ?
C11 C12 C15 C23 -4.6(10) . . . . ?
C12 C15 C16 C1 4.7(11) . . . . ?
C23 C15 C16 C1 -173.7(7) . . . . ?
C2 C1 C16 C15 -3.8(11) . . . . ?
C17 C1 C16 C15 176.6(7) . . . . ?
C2 C1 C17 O1 35.5(11) . . . . ?
C16 C1 C17 O1 -145.0(8) . . . . ?
C2 C1 C17 C18 -142.5(8) . . . . ?
C16 C1 C17 C18 37.1(11) . . . . ?
C7 C6 C19 O2 -168.8(10) . . . . ?
C5 C6 C19 O2 4.0(15) . . . . ?
C7 C6 C19 C20 21.2(13) . . . . ?
C5 C6 C19 C20 -166.0(9) . . . . ?
C7 C8 C21 O3 131.9(9) . . . . ?
C9 C8 C21 O3 -41.4(11) . . . . ?
C7 C8 C21 C22 -47.0(10) . . . . ?
C9 C8 C21 C22 139.7(8) . . . . ?
C16 C15 C23 O4 152.5(8) . . . . ?
C12 C15 C23 O4 -25.8(12) . . . . ?
C16 C15 C23 C24 -23.4(11) . . . . ?
C12 C15 C23 C24 158.3(8) . . . . ?
C38 C25 C26 C27 -1.9(12) . . . . ?
C41 C25 C26 C27 -176.5(7) . . . . ?
C25 C26 C27 C43 179.6(8) . . . . ?
C25 C26 C27 C28 -0.1(11) . . . . ?
C43 C27 C28 C29 1.5(13) . . . . ?
C26 C27 C28 C29 -178.7(7) . . . . ?
C43 C27 C28 C39 -176.8(8) . . . . ?
C26 C27 C28 C39 2.9(11) . . . . ?
C27 C28 C29 C30 -180.0(8) . . . . ?
C39 C28 C29 C30 -1.6(12) . . . . ?
C28 C29 C30 C31 -0.1(12) . . . . ?
C29 C30 C31 C32 -180.0(8) . . . . ?
C29 C30 C31 C40 2.0(11) . . . . ?
C30 C31 C32 C33 -174.1(8) . . . . ?
C40 C31 C32 C33 4.0(11) . . . . ?
C30 C31 C32 C45 1.1(12) . . . . ?
C40 C31 C32 C45 179.2(8) . . . . ?
C31 C32 C33 C34 -8.3(13) . . . . ?
C45 C32 C33 C34 176.4(8) . . . . ?
C32 C33 C34 C35 7.8(13) . . . . ?
C32 C33 C34 C47 -172.7(8) . . . . ?
C33 C34 C35 C36 -178.5(8) . . . . ?
C47 C34 C35 C36 2.0(12) . . . . ?
C33 C34 C35 C40 -2.3(11) . . . . ?
C47 C34 C35 C40 178.2(6) . . . . ?
C34 C35 C36 C37 179.8(8) . . . . ?
C40 C35 C36 C37 3.6(11) . . . . ?
C35 C36 C37 C38 -2.1(13) . . . . ?
C36 C37 C38 C39 0.8(12) . . . . ?
C36 C37 C38 C25 -178.7(7) . . . . ?
C26 C25 C38 C39 1.1(12) . . . . ?
C41 C25 C38 C39 175.5(7) . . . . ?
C26 C25 C38 C37 -179.5(7) . . . . ?
C41 C25 C38 C37 -5.1(11) . . . . ?
C37 C38 C39 C40 -1.3(11) . . . . ?
C25 C38 C39 C40 178.2(7) . . . . ?
C37 C38 C39 C28 -177.6(7) . . . . ?
C25 C38 C39 C28 1.8(11) . . . . ?
C29 C28 C39 C38 177.8(7) . . . . ?
C27 C28 C39 C38 -3.8(12) . . . . ?
C29 C28 C39 C40 1.5(11) . . . . ?
C27 C28 C39 C40 179.9(7) . . . . ?
C34 C35 C40 C39 179.3(7) . . . . ?
C36 C35 C40 C39 -3.9(10) . . . . ?
C34 C35 C40 C31 -1.6(10) . . . . ?
C36 C35 C40 C31 175.1(6) . . . . ?
C38 C39 C40 C35 3.0(11) . . . . ?
C28 C39 C40 C35 179.4(7) . . . . ?
C38 C39 C40 C31 -176.1(7) . . . . ?
C28 C39 C40 C31 0.4(10) . . . . ?
C32 C31 C40 C35 0.8(10) . . . . ?
C30 C31 C40 C35 178.9(7) . . . . ?
C32 C31 C40 C39 179.8(7) . . . . ?
C30 C31 C40 C39 -2.0(10) . . . . ?
C26 C25 C41 O5 133.6(10) . . . . ?
C38 C25 C41 O5 -41.0(13) . . . . ?
C26 C25 C41 C42 -40.2(11) . . . . ?
C38 C25 C41 C42 145.2(9) . . . . ?
C28 C27 C43 O6 15.6(16) . . . . ?
C26 C27 C43 O6 -164.1(11) . . . . ?
C28 C27 C43 C44 -163.7(10) . . . . ?
C26 C27 C43 C44 16.6(14) . . . . ?
C33 C32 C45 O7 -140.3(11) . . . . ?
C31 C32 C45 O7 44.6(14) . . . . ?
C33 C32 C45 C46 39.4(14) . . . . ?
C31 C32 C45 C46 -135.6(10) . . . . ?
C35 C34 C47 O8 -23.6(12) . . . . ?
C33 C34 C47 O8 156.9(9) . . . . ?
C35 C34 C47 C48 166.6(8) . . . . ?
C33 C34 C47 C48 -12.9(11) . . . . ?
C65 C49 C50 C51 -5(6) . . . . ?
C64 C49 C50 C51 -180(3) . . . . ?
C65 C49 C50 C61 -180(4) . . . . ?
C64 C49 C50 C61 5(5) . . . . ?
C49 C50 C51 C52 177(3) . . . . ?
C61 C50 C51 C52 -8(4) . . . . ?
C50 C51 C52 C53 2(2) . . . . ?
C51 C52 C53 C62 5(2) . . . . ?
C51 C52 C53 C54 177.2(11) . . . . ?
C62 C53 C54 C55 -5(2) . . . . ?
C52 C53 C54 C55 -177.8(12) . . . . ?
C62 C53 C54 C67 170.5(16) . . . . ?
C52 C53 C54 C67 -2.4(17) . . . . ?
C53 C54 C55 C56 0(2) . . . . ?
C67 C54 C55 C56 -174.8(16) . . . . ?
C54 C55 C56 C69 178(2) . . . . ?
C54 C55 C56 C57 2(3) . . . . ?
C69 C56 C57 C58 6(6) . . . . ?
C55 C56 C57 C58 -178(4) . . . . ?
C69 C56 C57 C62 -176(3) . . . . ?
C55 C56 C57 C62 0(4) . . . . ?
C56 C57 C58 C59 175(4) . . . . ?
C62 C57 C58 C59 -2(5) . . . . ?
C57 C58 C59 C60 1(4) . . . . ?
C58 C59 C60 C63 177.9(19) . . . . ?
C58 C59 C60 C61 5(3) . . . . ?
C51 C50 C61 C60 176(2) . . . . ?
C49 C50 C61 C60 -9(5) . . . . ?
C51 C50 C61 C62 7(5) . . . . ?
C49 C50 C61 C62 -178(3) . . . . ?
C63 C60 C61 C50 10(4) . . . . ?
C59 C60 C61 C50 -176(3) . . . . ?
C63 C60 C61 C62 178(2) . . . . ?
C59 C60 C61 C62 -8(4) . . . . ?
C52 C53 C62 C61 -6(3) . . . . ?
C54 C53 C62 C61 -178(2) . . . . ?
C52 C53 C62 C57 -180(3) . . . . ?
C54 C53 C62 C57 8(4) . . . . ?
C50 C61 C62 C53 0(4) . . . . ?
C60 C61 C62 C53 -169(3) . . . . ?
C50 C61 C62 C57 175(3) . . . . ?
C60 C61 C62 C57 6(4) . . . . ?
C58 C57 C62 C53 173(3) . . . . ?
C56 C57 C62 C53 -5(5) . . . . ?
C58 C57 C62 C61 -1(5) . . . . ?
C56 C57 C62 C61 -179(3) . . . . ?
C59 C60 C63 C64 -178.7(15) . . . . ?
C61 C60 C63 C64 -6(3) . . . . ?
C59 C60 C63 C71 -5(2) . . . . ?
C61 C60 C63 C71 168(2) . . . . ?
C60 C63 C64 C49 1(3) . . . . ?
C71 C63 C64 C49 -173(2) . . . . ?
C50 C49 C64 C63 -1(5) . . . . ?
C65 C49 C64 C63 -177(2) . . . . ?
C50 C49 C65 O9 36(5) . . . . ?
C64 C49 C65 O9 -148(2) . . . . ?
C50 C49 C65 C66 -165(3) . . . . ?
C64 C49 C65 C66 11(4) . . . . ?
C55 C54 C67 O10 -135.8(14) . . . . ?
C53 C54 C67 O10 49.3(17) . . . . ?
C55 C54 C67 C68 30(2) . . . . ?
C53 C54 C67 C68 -145.3(14) . . . . ?
C55 C54 C67 O10 -141.9(12) . . . 2_857 ?
C53 C54 C67 O10 43.2(14) . . . 2_857 ?
C55 C56 C69 C70 -19(4) . . . . ?
C57 C56 C69 C70 157(3) . . . . ?
C55 C56 C69 O11 160.6(18) . . . . ?
C57 C56 C69 O11 -24(4) . . . . ?
C60 C63 C71 O12 -43(2) . . . . ?
C64 C63 C71 O12 130.9(18) . . . . ?
C60 C63 C71 C72 137.2(18) . . . . ?
C64 C63 C71 C72 -49(2) . . . . ?
C54 C67 O10 O10 -45(5) . . . 2_857 ?
C68 C67 O10 O10 151(4) . . . 2_857 ?
C54 C67 O10 C67 -16(2) . . . 2_857 ?
C68 C67 O10 C67 -179.6(18) . . . 2_857 ?
O10 C67 O10 C67 30(3) 2_857 . . 2_857 ?
C63 C71 O12 O12 50(3) . . . 2_858 ?
C72 C71 O12 O12 -130.7(19) . . . 2_858 ?
C64' C49' C50' C51' 178(2) . . . . ?
C65' C49' C50' C51' 0(4) . . . . ?
C64' C49' C50' C61' -7(5) . . . . ?
C65' C49' C50' C61' 176(3) . . . . ?
C49' C50' C51' C52' -177(3) . . . . ?
C61' C50' C51' C52' 7(3) . . . . ?
C50' C51' C52' C53' -6(2) . . . . ?
C51' C52' C53' C54' -179.9(15) . . . . ?
C51' C52' C53' C62' 2(2) . . . . ?
C52' C53' C54' C55' 178.7(13) . . . . ?
C62' C53' C54' C55' -4(2) . . . . ?
C52' C53' C54' C67' 5(2) . . . . ?
C62' C53' C54' C67' -177.4(14) . . . . ?
C53' C54' C55' C56' 8(2) . . . . ?
C67' C54' C55' C56' -178.1(14) . . . . ?
C54' C55' C56' C57' -8(3) . . . . ?
C54' C55' C56' C69' 173.8(17) . . . . ?
C55' C56' C57' C62' 3(6) . . . . ?
C69' C56' C57' C62' -178(4) . . . . ?
C55' C56' C57' C58' 176(2) . . . . ?
C69' C56' C57' C58' -6(4) . . . . ?
C62' C57' C58' C59' -5(5) . . . . ?
C56' C57' C58' C59' -179(2) . . . . ?
C57' C58' C59' C60' 3(3) . . . . ?
C58' C59' C60' C61' -2(3) . . . . ?
C58' C59' C60' C63' 176.7(14) . . . . ?
C59' C60' C61' C62' 4(5) . . . . ?
C63' C60' C61' C62' -175(3) . . . . ?
C59' C60' C61' C50' 173(2) . . . . ?
C63' C60' C61' C50' -6(4) . . . . ?
C49' C50' C61' C62' 178(3) . . . . ?
C51' C50' C61' C62' -6(4) . . . . ?
C49' C50' C61' C60' 9(4) . . . . ?
C51' C50' C61' C60' -175(2) . . . . ?
C56' C57' C62' C61' 179(4) . . . . ?
C58' C57' C62' C61' 7(6) . . . . ?
C56' C57' C62' C53' 0(6) . . . . ?
C58' C57' C62' C53' -172(3) . . . . ?
C60' C61' C62' C57' -7(5) . . . . ?
C50' C61' C62' C57' -175(3) . . . . ?
C60' C61' C62' C53' 172(2) . . . . ?
C50' C61' C62' C53' 4(5) . . . . ?
C54' C53' C62' C57' 0(3) . . . . ?
C52' C53' C62' C57' 178(3) . . . . ?
C54' C53' C62' C61' -179(3) . . . . ?
C52' C53' C62' C61' -1(3) . . . . ?
C59' C60' C63' C64' -177.8(15) . . . . ?
C61' C60' C63' C64' 1(3) . . . . ?
C59' C60' C63' C71' 12(2) . . . . ?
C61' C60' C63' C71' -169(2) . . . . ?
C50' C49' C64' C63' 2(5) . . . . ?
C65' C49' C64' C63' 179(3) . . . . ?
C60' C63' C64' C49' 1(4) . . . . ?
C71' C63' C64' C49' 171(3) . . . . ?
C64' C49' C65' O9' 146(4) . . . . ?
C50' C49' C65' O9' -37(4) . . . . ?
C64' C49' C65' C66' -9(5) . . . . ?
C50' C49' C65' C66' 168(2) . . . . ?
C55' C54' C67' O10' 140.1(14) . . . . ?
C53' C54' C67' O10' -46(2) . . . . ?
C55' C54' C67' C68' -36(2) . . . . ?
C53' C54' C67' C68' 137.2(17) . . . . ?
C55' C56' C69' O11' -140(3) . . . . ?
C57' C56' C69' O11' 41(5) . . . . ?
C55' C56' C69' C70' 24(3) . . . . ?
C57' C56' C69' C70' -154(3) . . . . ?
C64' C63' C71' O12' -131.0(15) . . . . ?
C60' C63' C71' O12' 39.2(17) . . . . ?
C64' C63' C71' C72' 46(2) . . . . ?
C60' C63' C71' C72' -143.9(15) . . . . ?
C68' C67' O10' O10' -123.7(17) . . . 2_858 ?
C54' C67' O10' O10' 59(2) . . . 2_858 ?
C63' C71' O12' C71' 3.0(10) . . . 2_857 ?
C72' C71' O12' C71' -173.1(16) . . . 2_857 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.146
_database_code_depnum_ccdc_archive 'CCDC 984441'
