# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TPMM_PYR_BEN
_database_code_depnum_ccdc_archive 'CCDC 1045052'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 tetraarylpyrene 
;
_chemical_name_common            tetraarylpyrene
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H94 O4'
_chemical_formula_weight         1479.85

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           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   8.8603(7)
_cell_length_b                   15.0334(12)
_cell_length_c                   15.7510(12)
_cell_angle_alpha                91.487(2)
_cell_angle_beta                 101.436(2)
_cell_angle_gamma                104.5010(10)
_cell_volume                     1984.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3027
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      28.19

_exptl_crystal_description       chunks
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             786
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10367
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6884
_reflns_number_gt                5156
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_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    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0799P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6884
_refine_ls_number_parameters     533
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1447
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.062
_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
O1 O 0.47507(15) 1.05452(8) 0.29288(9) 0.0337(3) Uani 1 1 d . . .
C1 C 0.5112(2) 0.63490(11) 0.35536(11) 0.0220(4) Uani 1 1 d . . .
C2 C 0.4790(2) 0.56735(12) 0.28727(11) 0.0247(4) Uani 1 1 d . . .
H2A H 0.4732 0.5855 0.2296 0.030 Uiso 1 1 calc R . .
C3 C 0.4551(2) 0.47411(11) 0.30069(11) 0.0228(4) Uani 1 1 d . . .
C4 C 0.4638(2) 0.44626(11) 0.38589(11) 0.0219(4) Uani 1 1 d . . .
C5 C 0.49534(19) 0.51356(11) 0.45652(11) 0.0213(4) Uani 1 1 d . . .
C6 C 0.5189(2) 0.60871(11) 0.44089(11) 0.0217(4) Uani 1 1 d . . .
C7 C 0.5506(2) 0.67462(12) 0.51398(11) 0.0240(4) Uani 1 1 d . . .
H7A H 0.5658 0.7381 0.5045 0.029 Uiso 1 1 calc R . .
C8 C 0.5592(2) 0.64871(12) 0.59583(11) 0.0253(4) Uani 1 1 d . . .
H8A H 0.5812 0.6945 0.6425 0.030 Uiso 1 1 calc R . .
C9 C 0.5343(2) 0.73439(11) 0.33696(10) 0.0215(4) Uani 1 1 d . . .
C10 C 0.6864(2) 0.78908(12) 0.33266(11) 0.0260(4) Uani 1 1 d . . .
C11 C 0.7037(2) 0.88134(12) 0.31610(11) 0.0270(4) Uani 1 1 d . . .
H11A H 0.8065 0.9188 0.3141 0.032 Uiso 1 1 calc R . .
C12 C 0.5753(2) 0.91975(11) 0.30248(11) 0.0244(4) Uani 1 1 d . . .
C13 C 0.4260(2) 0.86496(11) 0.30731(11) 0.0238(4) Uani 1 1 d . . .
H13A H 0.3371 0.8908 0.2984 0.029 Uiso 1 1 calc R . .
C14 C 0.4044(2) 0.77300(11) 0.32499(11) 0.0232(4) Uani 1 1 d . . .
C15 C 0.2421(2) 0.71569(12) 0.33183(13) 0.0305(4) Uani 1 1 d . . .
H15A H 0.1649 0.7529 0.3202 0.046 Uiso 1 1 calc R . .
H15B H 0.2466 0.6948 0.3905 0.046 Uiso 1 1 calc R . .
H15C H 0.2090 0.6621 0.2893 0.046 Uiso 1 1 calc R . .
C16 C 0.8293(2) 0.75047(13) 0.34675(13) 0.0336(5) Uani 1 1 d . . .
H16A H 0.9229 0.7980 0.3391 0.050 Uiso 1 1 calc R . .
H16B H 0.8098 0.6977 0.3046 0.050 Uiso 1 1 calc R . .
H16C H 0.8484 0.7305 0.4058 0.050 Uiso 1 1 calc R . .
C17 C 0.5987(2) 1.01724(12) 0.27651(12) 0.0280(4) Uani 1 1 d . . .
H17A H 0.7026 1.0557 0.3096 0.034 Uiso 1 1 calc R . .
H17B H 0.6006 1.0180 0.2139 0.034 Uiso 1 1 calc R . .
C18 C 0.4791(3) 1.13817(13) 0.25271(14) 0.0376(5) Uani 1 1 d . . .
H18A H 0.5774 1.1846 0.2798 0.056 Uiso 1 1 calc R . .
H18B H 0.3866 1.1599 0.2599 0.056 Uiso 1 1 calc R . .
H18C H 0.4762 1.1278 0.1907 0.056 Uiso 1 1 calc R . .
C19 C 0.4218(2) 0.40451(11) 0.22499(11) 0.0229(4) Uani 1 1 d . . .
C20 C 0.5471(2) 0.37412(11) 0.20239(11) 0.0244(4) Uani 1 1 d . . .
C21 C 0.5138(2) 0.30938(12) 0.13195(11) 0.0253(4) Uani 1 1 d . . .
H21A H 0.5984 0.2891 0.1161 0.030 Uiso 1 1 calc R . .
C22 C 0.3589(2) 0.27380(12) 0.08420(12) 0.0280(4) Uani 1 1 d . A .
C23 C 0.2375(2) 0.30501(12) 0.10717(12) 0.0291(4) Uani 1 1 d . . .
H23A H 0.1318 0.2812 0.0745 0.035 Uiso 1 1 calc R . .
C24 C 0.2650(2) 0.36998(12) 0.17649(11) 0.0262(4) Uani 1 1 d . . .
C25 C 0.1284(2) 0.40107(14) 0.20020(13) 0.0357(5) Uani 1 1 d . . .
H25A H 0.0292 0.3705 0.1590 0.054 Uiso 1 1 calc R . .
H25B H 0.1486 0.4680 0.1979 0.054 Uiso 1 1 calc R . .
H25C H 0.1186 0.3848 0.2591 0.054 Uiso 1 1 calc R . .
C26 C 0.7155(2) 0.40935(13) 0.25453(12) 0.0318(4) Uani 1 1 d . . .
H26A H 0.7866 0.3809 0.2294 0.048 Uiso 1 1 calc R . .
H26B H 0.7193 0.3935 0.3147 0.048 Uiso 1 1 calc R . .
H26C H 0.7501 0.4765 0.2533 0.048 Uiso 1 1 calc R . .
C27 C 0.3200(2) 0.19992(14) 0.01173(13) 0.0402(5) Uani 1 1 d D . .
H27A H 0.2219 0.2012 -0.0266 0.048 Uiso 0.690(5) 1 d PR A .
H27B H 0.3054 0.1408 0.0351 0.048 Uiso 0.690(5) 1 d PR . .
H27C H 0.2985 0.2263 -0.0428 0.048 Uiso 0.310(5) 1 d PR . .
H27D H 0.2250 0.1545 0.0167 0.048 Uiso 0.310(5) 1 d PR . .
O2 O 0.4367(2) 0.21112(17) -0.03395(15) 0.0389(9) Uani 0.690(5) 1 d PD A 1
C28 C 0.4032(6) 0.1373(3) -0.0985(3) 0.0626(15) Uani 0.690(5) 1 d PD A 1
H28A H 0.4067 0.0801 -0.0705 0.094 Uiso 0.690(5) 1 calc PR A 1
H28B H 0.4829 0.1502 -0.1348 0.094 Uiso 0.690(5) 1 calc PR A 1
H28C H 0.2968 0.1304 -0.1348 0.094 Uiso 0.690(5) 1 calc PR A 1
O2A O 0.4441(5) 0.1562(4) 0.0113(3) 0.042(2) Uani 0.310(5) 1 d PD A 2
C28A C 0.4270(12) 0.0971(6) -0.0639(5) 0.041(2) Uani 0.310(5) 1 d PD A 2
H28D H 0.3147 0.0633 -0.0836 0.062 Uiso 0.310(5) 1 calc PR A 2
H28E H 0.4918 0.0533 -0.0497 0.062 Uiso 0.310(5) 1 calc PR A 2
H28F H 0.4626 0.1340 -0.1100 0.062 Uiso 0.310(5) 1 calc PR A 2
C29 C 0.9049(2) 0.55917(13) 0.50491(14) 0.0381(5) Uani 1 1 d . . .
H29A H 0.8400 0.6003 0.5081 0.046 Uiso 1 1 calc R . .
C30 C 0.9848(2) 0.56114(14) 0.43753(14) 0.0382(5) Uani 1 1 d . . .
H30A H 0.9737 0.6032 0.3942 0.046 Uiso 1 1 calc R . .
C31 C 1.0804(2) 0.50224(14) 0.43302(14) 0.0378(5) Uani 1 1 d . . .
H31A H 1.1359 0.5042 0.3870 0.045 Uiso 1 1 calc R . .
C32 C 0.1688(3) -0.05091(15) 0.48737(14) 0.0443(6) Uani 1 1 d . . .
C33 C 0.2510(3) 0.01801(16) 0.43955(14) 0.0493(6) Uani 1 1 d . . .
H33A H 0.3460 0.0117 0.4236 0.059 Uiso 1 1 calc R . .
C34 C 0.1961(3) 0.09149(16) 0.41687(14) 0.0470(6) Uani 1 1 d . . .
H34A H 0.2524 0.1352 0.3841 0.056 Uiso 1 1 calc R . .
C35 C 0.0551(3) 0.10619(14) 0.44049(13) 0.0430(6) Uani 1 1 d . . .
C36 C -0.0289(2) 0.03927(13) 0.48837(13) 0.0382(5) Uani 1 1 d . . .
C37 C -0.0026(3) 0.18273(16) 0.41878(14) 0.0509(6) Uani 1 1 d . . .
H37A H 0.0525 0.2278 0.3867 0.061 Uiso 1 1 calc R . .
C38 C -0.1390(3) 0.19395(16) 0.44321(16) 0.0554(6) Uani 1 1 d . . .
H38A H -0.1757 0.2469 0.4284 0.066 Uiso 1 1 calc R . .
C39 C -0.2217(3) 0.12885(16) 0.48890(15) 0.0522(6) Uani 1 1 d . . .
H39A H -0.3159 0.1370 0.5045 0.063 Uiso 1 1 calc R . .
C40 C 0.0419(3) 0.47576(13) 0.97718(12) 0.0388(5) Uani 1 1 d . . .
C41 C -0.0411(3) 0.39104(14) 0.92739(13) 0.0424(5) Uani 1 1 d . . .
C42 C 0.0439(3) 0.34560(16) 0.88351(14) 0.0490(6) Uani 1 1 d . . .
H42A H -0.0098 0.2886 0.8508 0.059 Uiso 1 1 calc R . .
C43 C 0.2047(3) 0.38204(17) 0.88678(14) 0.0530(6) Uani 1 1 d . . .
H43A H 0.2601 0.3501 0.8562 0.064 Uiso 1 1 calc R . .
C44 C 0.2853(3) 0.46498(16) 0.93445(14) 0.0489(6) Uani 1 1 d . . .
H44A H 0.3955 0.4899 0.9356 0.059 Uiso 1 1 calc R . .
C45 C 0.2069(3) 0.51234(14) 0.98069(13) 0.0413(5) Uani 1 1 d . . .
C46 C 0.2874(3) 0.59810(15) 1.03227(14) 0.0453(6) Uani 1 1 d . . .
H46A H 0.3983 0.6232 1.0357 0.054 Uiso 1 1 calc R . .
C47 C 0.2090(3) 0.64314(15) 1.07548(14) 0.0464(6) Uani 1 1 d . . .
H47A H 0.2661 0.6992 1.1089 0.056 Uiso 1 1 calc R . .
C48 C 0.9711(2) 0.02830(12) 0.02710(12) 0.0283(4) Uani 1 1 d . . .
C49 C 0.8698(2) 0.08215(13) -0.01052(13) 0.0329(5) Uani 1 1 d . . .
C50 C 0.8153(2) 0.13669(13) 0.04433(14) 0.0385(5) Uani 1 1 d . . .
H50A H 0.7470 0.1732 0.0198 0.046 Uiso 1 1 calc R . .
C51 C 0.8598(2) 0.13760(14) 0.13328(14) 0.0386(5) Uani 1 1 d . . .
H51A H 0.8216 0.1746 0.1694 0.046 Uiso 1 1 calc R . .
C52 C 0.9597(2) 0.08525(13) 0.17081(13) 0.0351(5) Uani 1 1 d . . .
H52A H 0.9897 0.0870 0.2323 0.042 Uiso 1 1 calc R . .
C53 C 1.0171(2) 0.02969(13) 0.11898(12) 0.0314(4) Uani 1 1 d . . .
C54 C 1.1201(2) -0.02559(14) 0.15504(13) 0.0363(5) Uani 1 1 d . . .
H54A H 1.1512 -0.0250 0.2164 0.044 Uiso 1 1 calc R . .
C55 C 1.1742(2) -0.07855(14) 0.10404(13) 0.0371(5) Uani 1 1 d . . .
H55A H 1.2427 -0.1143 0.1303 0.045 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C17 1.412(2) . ?
O1 C18 1.418(2) . ?
C1 C2 1.393(2) . ?
C1 C6 1.407(2) . ?
C1 C9 1.502(2) . ?
C2 C3 1.392(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.409(2) . ?
C3 C19 1.498(2) . ?
C4 C5 1.420(2) . ?
C4 C8 1.436(2) 2_666 ?
C5 C6 1.428(2) . ?
C5 C5 1.432(3) 2_666 ?
C6 C7 1.435(2) . ?
C7 C8 1.350(2) . ?
C7 H7A 0.9500 . ?
C8 C4 1.436(2) 2_666 ?
C8 H8A 0.9500 . ?
C9 C14 1.397(2) . ?
C9 C10 1.407(2) . ?
C10 C11 1.394(2) . ?
C10 C16 1.501(2) . ?
C11 C12 1.383(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.389(2) . ?
C12 C17 1.507(2) . ?
C13 C14 1.391(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.506(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.404(2) . ?
C19 C24 1.407(2) . ?
C20 C21 1.391(2) . ?
C20 C26 1.509(3) . ?
C21 C22 1.391(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.381(2) . ?
C22 C27 1.497(2) . ?
C23 C24 1.388(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.509(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O2 1.353(2) . ?
C27 O2A 1.416(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 H27D 0.9600 . ?
O2 C28 1.418(3) . ?
O2 H27C 1.2829 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O2A C28A 1.421(4) . ?
O2A H27B 1.3231 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 C31 1.372(3) 2_766 ?
C29 C30 1.385(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.380(3) . ?
C30 H30A 0.9500 . ?
C31 C29 1.372(3) 2_766 ?
C31 H31A 0.9500 . ?
C32 C39 1.400(3) 2_556 ?
C32 C36 1.416(3) 2_556 ?
C32 C33 1.432(3) . ?
C33 C34 1.344(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.438(3) . ?
C34 H34A 0.9500 . ?
C35 C37 1.396(3) . ?
C35 C36 1.422(3) . ?
C36 C32 1.416(3) 2_556 ?
C36 C36 1.429(4) 2_556 ?
C37 C38 1.385(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.378(3) . ?
C38 H38A 0.9500 . ?
C39 C32 1.400(3) 2_556 ?
C39 H39A 0.9500 . ?
C40 C45 1.416(3) . ?
C40 C41 1.424(3) . ?
C40 C40 1.434(4) 2_567 ?
C41 C42 1.397(3) . ?
C41 C47 1.438(3) 2_567 ?
C42 C43 1.382(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.386(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.393(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.444(3) . ?
C46 C47 1.343(3) . ?
C46 H46A 0.9500 . ?
C47 C41 1.438(3) 2_567 ?
C47 H47A 0.9500 . ?
C48 C49 1.411(3) . ?
C48 C53 1.422(3) . ?
C48 C48 1.439(3) 2_755 ?
C49 C50 1.407(3) . ?
C49 C55 1.443(3) 2_755 ?
C50 C51 1.377(3) . ?
C50 H50A 0.9500 . ?
C51 C52 1.385(3) . ?
C51 H51A 0.9500 . ?
C52 C53 1.402(3) . ?
C52 H52A 0.9500 . ?
C53 C54 1.430(3) . ?
C54 C55 1.349(3) . ?
C54 H54A 0.9500 . ?
C55 C49 1.443(3) 2_755 ?
C55 H55A 0.9500 . ?

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
C17 O1 C18 110.58(13) . . ?
C2 C1 C6 119.34(15) . . ?
C2 C1 C9 120.02(15) . . ?
C6 C1 C9 120.63(15) . . ?
C3 C2 C1 122.31(16) . . ?
C3 C2 H2A 118.8 . . ?
C1 C2 H2A 118.8 . . ?
C2 C3 C4 119.40(15) . . ?
C2 C3 C19 119.98(15) . . ?
C4 C3 C19 120.61(15) . . ?
C3 C4 C5 119.51(15) . . ?
C3 C4 C8 122.17(15) . 2_666 ?
C5 C4 C8 118.32(15) . 2_666 ?
C4 C5 C6 119.93(15) . . ?
C4 C5 C5 120.23(19) . 2_666 ?
C6 C5 C5 119.84(18) . 2_666 ?
C1 C6 C5 119.50(15) . . ?
C1 C6 C7 122.26(15) . . ?
C5 C6 C7 118.25(15) . . ?
C8 C7 C6 121.69(16) . . ?
C8 C7 H7A 119.2 . . ?
C6 C7 H7A 119.2 . . ?
C7 C8 C4 121.67(16) . 2_666 ?
C7 C8 H8A 119.2 . . ?
C4 C8 H8A 119.2 2_666 . ?
C14 C9 C10 119.90(15) . . ?
C14 C9 C1 119.75(15) . . ?
C10 C9 C1 120.34(15) . . ?
C11 C10 C9 118.81(16) . . ?
C11 C10 C16 119.78(16) . . ?
C9 C10 C16 121.40(15) . . ?
C12 C11 C10 121.74(16) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C11 C12 C13 118.76(16) . . ?
C11 C12 C17 119.16(15) . . ?
C13 C12 C17 121.92(16) . . ?
C12 C13 C14 121.18(16) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C13 C14 C9 119.59(15) . . ?
C13 C14 C15 120.12(15) . . ?
C9 C14 C15 120.29(15) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C12 110.85(14) . . ?
O1 C17 H17A 109.5 . . ?
C12 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.13(15) . . ?
C20 C19 C3 119.94(15) . . ?
C24 C19 C3 119.93(15) . . ?
C21 C20 C19 119.09(16) . . ?
C21 C20 C26 120.08(16) . . ?
C19 C20 C26 120.82(15) . . ?
C20 C21 C22 121.32(16) . . ?
C20 C21 H21A 119.3 . . ?
C22 C21 H21A 119.3 . . ?
C23 C22 C21 118.67(16) . . ?
C23 C22 C27 119.43(16) . . ?
C21 C22 C27 121.83(16) . . ?
C22 C23 C24 122.12(17) . . ?
C22 C23 H23A 118.9 . . ?
C24 C23 H23A 118.9 . . ?
C23 C24 C19 118.65(16) . . ?
C23 C24 C25 120.36(16) . . ?
C19 C24 C25 120.97(15) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 O2A 47.2(2) . . ?
O2 C27 C22 111.69(17) . . ?
O2A C27 C22 113.2(2) . . ?
O2 C27 H27A 109.2 . . ?
O2A C27 H27A 136.8 . . ?
C22 C27 H27A 109.2 . . ?
O2 C27 H27B 109.1 . . ?
O2A C27 H27B 64.4 . . ?
C22 C27 H27B 109.4 . . ?
H27A C27 H27B 108.1 . . ?
O2 C27 H27C 64.8 . . ?
O2A C27 H27C 108.5 . . ?
C22 C27 H27C 109.2 . . ?
H27A C27 H27C 48.1 . . ?
H27B C27 H27C 140.0 . . ?
O2 C27 H27D 138.9 . . ?
O2A C27 H27D 109.1 . . ?
C22 C27 H27D 108.8 . . ?
H27A C27 H27D 62.3 . . ?
H27B C27 H27D 48.8 . . ?
H27C C27 H27D 107.9 . . ?
C27 O2 C28 111.0(2) . . ?
C27 O2 H27C 42.6 . . ?
C28 O2 H27C 100.3 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 O2A C28A 116.0(5) . . ?
C27 O2A H27B 40.9 . . ?
C28A O2A H27B 109.0 . . ?
O2A C28A H28D 109.5 . . ?
O2A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
O2A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C31 C29 C30 119.87(19) 2_766 . ?
C31 C29 H29A 120.1 2_766 . ?
C30 C29 H29A 120.1 . . ?
C31 C30 C29 120.29(19) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C29 C31 C30 119.84(19) 2_766 . ?
C29 C31 H31A 120.1 2_766 . ?
C30 C31 H31A 120.1 . . ?
C39 C32 C36 119.0(2) 2_556 2_556 ?
C39 C32 C33 122.5(2) 2_556 . ?
C36 C32 C33 118.5(2) 2_556 . ?
C34 C33 C32 121.1(2) . . ?
C34 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
C33 C34 C35 122.2(2) . . ?
C33 C34 H34A 118.9 . . ?
C35 C34 H34A 118.9 . . ?
C37 C35 C36 118.8(2) . . ?
C37 C35 C34 123.2(2) . . ?
C36 C35 C34 118.1(2) . . ?
C32 C36 C35 119.9(2) 2_556 . ?
C32 C36 C36 120.6(2) 2_556 2_556 ?
C35 C36 C36 119.6(2) . 2_556 ?
C38 C37 C35 121.0(2) . . ?
C38 C37 H37A 119.5 . . ?
C35 C37 H37A 119.5 . . ?
C39 C38 C37 120.4(2) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C38 C39 C32 120.9(2) . 2_556 ?
C38 C39 H39A 119.6 . . ?
C32 C39 H39A 119.6 2_556 . ?
C45 C40 C41 119.8(2) . . ?
C45 C40 C40 120.2(2) . 2_567 ?
C41 C40 C40 120.0(2) . 2_567 ?
C42 C41 C40 118.6(2) . . ?
C42 C41 C47 123.3(2) . 2_567 ?
C40 C41 C47 118.1(2) . 2_567 ?
C43 C42 C41 121.2(2) . . ?
C43 C42 H42A 119.4 . . ?
C41 C42 H42A 119.4 . . ?
C42 C43 C44 120.2(2) . . ?
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C43 C44 C45 120.9(2) . . ?
C43 C44 H44A 119.6 . . ?
C45 C44 H44A 119.6 . . ?
C44 C45 C40 119.2(2) . . ?
C44 C45 C46 122.5(2) . . ?
C40 C45 C46 118.3(2) . . ?
C47 C46 C45 121.4(2) . . ?
C47 C46 H46A 119.3 . . ?
C45 C46 H46A 119.3 . . ?
C46 C47 C41 122.0(2) . 2_567 ?
C46 C47 H47A 119.0 . . ?
C41 C47 H47A 119.0 2_567 . ?
C49 C48 C53 120.22(17) . . ?
C49 C48 C48 120.3(2) . 2_755 ?
C53 C48 C48 119.5(2) . 2_755 ?
C50 C49 C48 118.89(18) . . ?
C50 C49 C55 122.72(19) . 2_755 ?
C48 C49 C55 118.39(17) . 2_755 ?
C51 C50 C49 120.66(19) . . ?
C51 C50 H50A 119.7 . . ?
C49 C50 H50A 119.7 . . ?
C50 C51 C52 120.86(19) . . ?
C50 C51 H51A 119.6 . . ?
C52 C51 H51A 119.6 . . ?
C51 C52 C53 120.65(19) . . ?
C51 C52 H52A 119.7 . . ?
C53 C52 H52A 119.7 . . ?
C52 C53 C48 118.71(18) . . ?
C52 C53 C54 122.47(18) . . ?
C48 C53 C54 118.82(17) . . ?
C55 C54 C53 121.57(19) . . ?
C55 C54 H54A 119.2 . . ?
C53 C54 H54A 119.2 . . ?
C54 C55 C49 121.44(19) . 2_755 ?
C54 C55 H55A 119.3 . . ?
C49 C55 H55A 119.3 2_755 . ?

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
C6 C1 C2 C3 -0.5(3) . . . . ?
C9 C1 C2 C3 -179.34(15) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C19 -179.64(15) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C19 C3 C4 C5 -179.91(15) . . . . ?
C2 C3 C4 C8 -179.82(16) . . . 2_666 ?
C19 C3 C4 C8 -0.4(2) . . . 2_666 ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C8 C4 C5 C6 -179.99(15) 2_666 . . . ?
C3 C4 C5 C5 -179.99(18) . . . 2_666 ?
C8 C4 C5 C5 0.4(3) 2_666 . . 2_666 ?
C2 C1 C6 C5 0.7(2) . . . . ?
C9 C1 C6 C5 179.53(15) . . . . ?
C2 C1 C6 C7 -179.60(16) . . . . ?
C9 C1 C6 C7 -0.7(2) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C5 C5 C6 C1 179.34(18) 2_666 . . . ?
C4 C5 C6 C7 -179.97(15) . . . . ?
C5 C5 C6 C7 -0.4(3) 2_666 . . . ?
C1 C6 C7 C8 -179.32(16) . . . . ?
C5 C6 C7 C8 0.4(2) . . . . ?
C6 C7 C8 C4 -0.4(3) . . . 2_666 ?
C2 C1 C9 C14 92.8(2) . . . . ?
C6 C1 C9 C14 -86.1(2) . . . . ?
C2 C1 C9 C10 -87.9(2) . . . . ?
C6 C1 C9 C10 93.2(2) . . . . ?
C14 C9 C10 C11 -0.2(3) . . . . ?
C1 C9 C10 C11 -179.52(15) . . . . ?
C14 C9 C10 C16 178.89(16) . . . . ?
C1 C9 C10 C16 -0.4(3) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C16 C10 C11 C12 179.82(16) . . . . ?
C10 C11 C12 C13 1.3(3) . . . . ?
C10 C11 C12 C17 -174.23(16) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C17 C12 C13 C14 175.10(15) . . . . ?
C12 C13 C14 C9 -0.9(3) . . . . ?
C12 C13 C14 C15 178.64(16) . . . . ?
C10 C9 C14 C13 1.2(2) . . . . ?
C1 C9 C14 C13 -179.51(15) . . . . ?
C10 C9 C14 C15 -178.37(16) . . . . ?
C1 C9 C14 C15 0.9(2) . . . . ?
C18 O1 C17 C12 -168.18(15) . . . . ?
C11 C12 C17 O1 -160.86(15) . . . . ?
C13 C12 C17 O1 23.7(2) . . . . ?
C2 C3 C19 C20 95.3(2) . . . . ?
C4 C3 C19 C20 -84.2(2) . . . . ?
C2 C3 C19 C24 -84.5(2) . . . . ?
C4 C3 C19 C24 96.1(2) . . . . ?
C24 C19 C20 C21 -0.3(2) . . . . ?
C3 C19 C20 C21 179.92(15) . . . . ?
C24 C19 C20 C26 -179.06(16) . . . . ?
C3 C19 C20 C26 1.2(2) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
C26 C20 C21 C22 178.21(16) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C20 C21 C22 C27 -176.19(17) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C27 C22 C23 C24 176.73(17) . . . . ?
C22 C23 C24 C19 -0.4(3) . . . . ?
C22 C23 C24 C25 -179.05(17) . . . . ?
C20 C19 C24 C23 0.8(3) . . . . ?
C3 C19 C24 C23 -179.47(15) . . . . ?
C20 C19 C24 C25 179.43(16) . . . . ?
C3 C19 C24 C25 -0.8(3) . . . . ?
C23 C22 C27 O2 145.9(2) . . . . ?
C21 C22 C27 O2 -37.0(3) . . . . ?
C23 C22 C27 O2A -162.8(3) . . . . ?
C21 C22 C27 O2A 14.3(4) . . . . ?
O2A C27 O2 C28 73.9(4) . . . . ?
C22 C27 O2 C28 176.0(3) . . . . ?
O2 C27 O2A C28A -70.7(6) . . . . ?
C22 C27 O2A C28A -169.4(5) . . . . ?
C31 C29 C30 C31 -0.6(3) 2_766 . . . ?
C29 C30 C31 C29 0.6(3) . . . 2_766 ?
C39 C32 C33 C34 179.2(2) 2_556 . . . ?
C36 C32 C33 C34 -1.0(3) 2_556 . . . ?
C32 C33 C34 C35 1.3(3) . . . . ?
C33 C34 C35 C37 179.0(2) . . . . ?
C33 C34 C35 C36 -0.9(3) . . . . ?
C37 C35 C36 C32 0.3(3) . . . 2_556 ?
C34 C35 C36 C32 -179.74(18) . . . 2_556 ?
C37 C35 C36 C36 -179.6(2) . . . 2_556 ?
C34 C35 C36 C36 0.3(3) . . . 2_556 ?
C36 C35 C37 C38 0.1(3) . . . . ?
C34 C35 C37 C38 -179.84(19) . . . . ?
C35 C37 C38 C39 -0.7(3) . . . . ?
C37 C38 C39 C32 0.9(3) . . . 2_556 ?
C45 C40 C41 C42 0.5(3) . . . . ?
C40 C40 C41 C42 179.8(2) 2_567 . . . ?
C45 C40 C41 C47 -179.15(18) . . . 2_567 ?
C40 C40 C41 C47 0.2(3) 2_567 . . 2_567 ?
C40 C41 C42 C43 -0.9(3) . . . . ?
C47 C41 C42 C43 178.7(2) 2_567 . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C42 C43 C44 C45 0.9(3) . . . . ?
C43 C44 C45 C40 -1.3(3) . . . . ?
C43 C44 C45 C46 178.9(2) . . . . ?
C41 C40 C45 C44 0.6(3) . . . . ?
C40 C40 C45 C44 -178.7(2) 2_567 . . . ?
C41 C40 C45 C46 -179.61(18) . . . . ?
C40 C40 C45 C46 1.0(3) 2_567 . . . ?
C44 C45 C46 C47 179.2(2) . . . . ?
C40 C45 C46 C47 -0.6(3) . . . . ?
C45 C46 C47 C41 -0.3(3) . . . 2_567 ?
C53 C48 C49 C50 -0.2(3) . . . . ?
C48 C48 C49 C50 179.95(19) 2_755 . . . ?
C53 C48 C49 C55 -179.89(16) . . . 2_755 ?
C48 C48 C49 C55 0.2(3) 2_755 . . 2_755 ?
C48 C49 C50 C51 0.0(3) . . . . ?
C55 C49 C50 C51 179.71(18) 2_755 . . . ?
C49 C50 C51 C52 0.3(3) . . . . ?
C50 C51 C52 C53 -0.3(3) . . . . ?
C51 C52 C53 C48 0.2(3) . . . . ?
C51 C52 C53 C54 -179.84(18) . . . . ?
C49 C48 C53 C52 0.1(3) . . . . ?
C48 C48 C53 C52 179.97(19) 2_755 . . . ?
C49 C48 C53 C54 -179.90(17) . . . . ?
C48 C48 C53 C54 0.0(3) 2_755 . . . ?
C52 C53 C54 C55 -179.95(18) . . . . ?
C48 C53 C54 C55 0.0(3) . . . . ?
C53 C54 C55 C49 -0.2(3) . . . 2_755 ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.047
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TPMM_CD_OCT
_database_code_depnum_ccdc_archive 'CCDC 1045053'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 tetraarylpyrene 
;
_chemical_name_common            tetraarylpyrene
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H59 O2'
_chemical_formula_weight         619.91

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   'P 2/n'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_Int_Tables_number      ?

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

_cell_length_a                   16.743(6)
_cell_length_b                   11.222(4)
_cell_length_c                   20.629(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.342(6)
_cell_angle_gamma                90.00
_cell_volume                     3634(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'small plates'
_exptl_crystal_colour            'color less'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1356
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ?
;

_diffrn_ambient_temperature      100(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 SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18525
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6346
_reflns_number_gt                3513
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_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    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 To model the disorder, the following restrains were used during the 
 refinement
 dfix 1.33 0.007 c29 c30
 dfix 1.52 0.009  c30 c31 c31 c32 c32 c33 c33 c34 c34 c35 c35 c36 c36 c37 =
                 C37 C38 C38 C39 C39 C40 C40 C29
 sadi 0.007 c32 c34 c34 c36 c36 c38 c38 c40  c33 c35 c35 c37 c37 c39 c39 c29
 dfix 1.33 0.007 c29a c30a
 dfix 1.52 0.009  c30a c31a c31a c32a c32a c33a c33a c34a c34a c35a =
                 C35A C36A C36A C37A C37A C38A C38A C39A C39A C40A C40A C29A
 DFIX 2.52 0.007 c36a c38a
 simu c32a c33a c34a c35a
 simu  c40a c29a c30a c31a
 dfix 1.41 0.006 c27 o2 c27 o2a c28 o2 c28 o2a
 isor 0.01 c32a
;

_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)+(0.1017P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6346
_refine_ls_number_parameters     535
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.2159
_refine_ls_wR_factor_gt          0.1881
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.093
_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
O1 O 1.03309(19) -0.1997(3) 0.53539(17) 0.0840(10) Uani 1 1 d . . .
O2 O 0.5383(2) 0.5095(3) 0.83839(16) 0.0618(14) Uani 0.849(8) 1 d PD A 1
O2A O 0.5291(4) 0.4304(15) 0.8721(4) 0.058(7) Uani 0.151(8) 1 d PD A 2
C1 C 0.53822(17) 0.0141(2) 0.52759(13) 0.0320(7) Uani 1 1 d . . .
C2 C 0.61716(18) -0.0349(2) 0.52880(13) 0.0316(7) Uani 1 1 d . . .
C3 C 0.69225(18) -0.0066(2) 0.58408(13) 0.0326(7) Uani 1 1 d . . .
C4 C 0.68821(18) 0.0684(2) 0.63600(14) 0.0355(7) Uani 1 1 d . . .
H4A H 0.7394 0.0870 0.6729 0.043 Uiso 1 1 calc R . .
C5 C 0.61171(18) 0.1180(2) 0.63636(13) 0.0328(7) Uani 1 1 d . . .
C6 C 0.53639(18) 0.0914(2) 0.58184(14) 0.0322(7) Uani 1 1 d . . .
C7 C 0.61668(18) -0.1119(2) 0.47358(14) 0.0350(7) Uani 1 1 d . . .
H7A H 0.6688 -0.1455 0.4738 0.042 Uiso 1 1 calc R . .
C8 C 0.45535(19) 0.1381(3) 0.57848(14) 0.0353(7) Uani 1 1 d . . .
H8A H 0.4527 0.1892 0.6144 0.042 Uiso 1 1 calc R . .
C9 C 0.77534(18) -0.0570(3) 0.58588(13) 0.0330(7) Uani 1 1 d . . .
C10 C 0.82508(19) 0.0050(3) 0.55459(14) 0.0392(7) Uani 1 1 d . . .
C11 C 0.9030(2) -0.0419(3) 0.55816(15) 0.0431(8) Uani 1 1 d . . .
H11A H 0.9372 0.0006 0.5377 0.052 Uiso 1 1 calc R . .
C12 C 0.93227(19) -0.1496(3) 0.59089(15) 0.0433(8) Uani 1 1 d . . .
C13 C 0.8820(2) -0.2105(3) 0.62048(15) 0.0423(8) Uani 1 1 d . . .
H13A H 0.9014 -0.2847 0.6425 0.051 Uiso 1 1 calc R . .
C14 C 0.80404(19) -0.1667(3) 0.61904(14) 0.0378(7) Uani 1 1 d . . .
C15 C 0.7938(2) 0.1213(3) 0.51797(16) 0.0480(8) Uani 1 1 d . . .
H15A H 0.8368 0.1536 0.5004 0.072 Uiso 1 1 calc R . .
H15B H 0.7837 0.1781 0.5504 0.072 Uiso 1 1 calc R . .
H15C H 0.7406 0.1077 0.4793 0.072 Uiso 1 1 calc R . .
C16 C 0.7515(2) -0.2345(3) 0.65192(17) 0.0523(9) Uani 1 1 d . . .
H16A H 0.7847 -0.3014 0.6784 0.079 Uiso 1 1 calc R . .
H16B H 0.7002 -0.2649 0.6160 0.079 Uiso 1 1 calc R . .
H16C H 0.7350 -0.1817 0.6830 0.079 Uiso 1 1 calc R . .
C17 C 1.0178(2) -0.1976(3) 0.59594(19) 0.0587(10) Uani 1 1 d . . .
H17A H 1.0623 -0.1486 0.6296 0.070 Uiso 1 1 calc R . .
H17B H 1.0232 -0.2797 0.6145 0.070 Uiso 1 1 calc R . .
C18 C 0.9839(4) -0.2809(7) 0.4901(3) 0.159(3) Uani 1 1 d . . .
H18A H 0.9902 -0.3589 0.5126 0.239 Uiso 1 1 calc R . .
H18B H 1.0019 -0.2862 0.4498 0.239 Uiso 1 1 calc R . .
H18C H 0.9241 -0.2560 0.4752 0.239 Uiso 1 1 calc R . .
C19 C 0.61181(18) 0.1975(3) 0.69418(13) 0.0342(7) Uani 1 1 d . . .
C20 C 0.63348(19) 0.3177(3) 0.69414(15) 0.0394(7) Uani 1 1 d . . .
C21 C 0.6313(2) 0.3896(3) 0.74851(15) 0.0449(8) Uani 1 1 d . . .
H21A H 0.6463 0.4713 0.7489 0.054 Uiso 1 1 calc R . .
C22 C 0.6081(2) 0.3458(3) 0.80166(16) 0.0452(8) Uani 1 1 d . A .
C23 C 0.5877(2) 0.2266(3) 0.80124(14) 0.0415(8) Uani 1 1 d . . .
H23A H 0.5732 0.1953 0.8385 0.050 Uiso 1 1 calc R . .
C24 C 0.58793(18) 0.1508(3) 0.74779(14) 0.0352(7) Uani 1 1 d . . .
C25 C 0.5630(2) 0.0229(3) 0.74808(16) 0.0446(8) Uani 1 1 d . . .
H25A H 0.5577 0.0036 0.7927 0.067 Uiso 1 1 calc R . .
H25B H 0.6067 -0.0279 0.7407 0.067 Uiso 1 1 calc R . .
H25C H 0.5083 0.0093 0.7110 0.067 Uiso 1 1 calc R . .
C26 C 0.6582(2) 0.3685(3) 0.63619(16) 0.0532(9) Uani 1 1 d . . .
H26A H 0.6731 0.4528 0.6454 0.080 Uiso 1 1 calc R . .
H26B H 0.6103 0.3609 0.5925 0.080 Uiso 1 1 calc R . .
H26C H 0.7074 0.3247 0.6330 0.080 Uiso 1 1 calc R . .
C27 C 0.6056(2) 0.4267(3) 0.85959(18) 0.0595(10) Uani 1 1 d D . .
H27A H 0.6000 0.3790 0.8964 0.071 Uiso 0.849(8) 1 d PR A .
H27B H 0.6585 0.4693 0.8774 0.071 Uiso 0.849(8) 1 d PR . .
H27C H 0.6495 0.4020 0.9014 0.071 Uiso 0.151(8) 1 d PR . .
H27D H 0.6191 0.5061 0.8494 0.071 Uiso 0.151(8) 1 d PR . .
C28 C 0.4580(2) 0.4581(3) 0.8136(2) 0.0697(11) Uani 1 1 d D . .
H28A H 0.4155 0.5196 0.8003 0.105 Uiso 0.849(8) 1 d PR A .
H28B H 0.4533 0.4092 0.7743 0.105 Uiso 0.849(8) 1 d PR . .
H28C H 0.4495 0.4100 0.8492 0.105 Uiso 0.849(8) 1 d PR . .
H28D H 0.4079 0.4593 0.8262 0.105 Uiso 0.151(8) 1 d PR . .
H28E H 0.4656 0.5348 0.7960 0.105 Uiso 0.151(8) 1 d PR . .
H28F H 0.4516 0.3987 0.7787 0.105 Uiso 0.151(8) 1 d PR . .
C29 C 0.7347(7) 0.3869(12) 0.3430(4) 0.122(5) Uani 0.607(7) 1 d PD B 1
H29A H 0.7270 0.4519 0.3119 0.146 Uiso 0.607(7) 1 calc PR B 1
C30 C 0.7812(5) 0.3994(6) 0.4113(4) 0.054(2) Uani 0.607(7) 1 d PD B 1
H30A H 0.8008 0.3336 0.4417 0.065 Uiso 0.607(7) 1 calc PR B 1
C31 C 0.7990(6) 0.5268(7) 0.4345(6) 0.115(3) Uani 0.607(7) 1 d PD B 1
H31A H 0.8217 0.5686 0.4024 0.138 Uiso 0.607(7) 1 calc PR B 1
H31B H 0.8439 0.5278 0.4809 0.138 Uiso 0.607(7) 1 calc PR B 1
C32 C 0.7215(7) 0.5965(9) 0.4381(9) 0.129(8) Uani 0.607(7) 1 d PD B 1
H32A H 0.7391 0.6755 0.4597 0.155 Uiso 0.607(7) 1 calc PR B 1
H32B H 0.6789 0.6080 0.3913 0.155 Uiso 0.607(7) 1 calc PR B 1
C33 C 0.6856(8) 0.5208(15) 0.4817(6) 0.299(19) Uani 0.607(7) 1 d PD B 1
H33A H 0.7016 0.4368 0.4780 0.359 Uiso 0.607(7) 1 calc PR B 1
H33B H 0.7129 0.5450 0.5306 0.359 Uiso 0.607(7) 1 calc PR B 1
C34 C 0.5929(8) 0.5265(10) 0.4641(7) 0.34(2) Uani 0.607(7) 1 d PD B 1
H34A H 0.5751 0.6102 0.4522 0.403 Uiso 0.607(7) 1 calc PR B 1
H34B H 0.5802 0.5066 0.5063 0.403 Uiso 0.607(7) 1 calc PR B 1
C35 C 0.5392(9) 0.4508(8) 0.4079(7) 0.255(15) Uani 0.607(7) 1 d PD B 1
H35A H 0.5644 0.4480 0.3711 0.306 Uiso 0.607(7) 1 calc PR B 1
H35B H 0.4824 0.4885 0.3881 0.306 Uiso 0.607(7) 1 calc PR B 1
C36 C 0.5273(8) 0.3239(9) 0.4284(4) 0.122(5) Uani 0.607(7) 1 d PD B 1
H36A H 0.4873 0.3233 0.4543 0.147 Uiso 0.607(7) 1 calc PR B 1
H36B H 0.5826 0.2919 0.4591 0.147 Uiso 0.607(7) 1 calc PR B 1
C37 C 0.4922(4) 0.2446(7) 0.3641(4) 0.072(3) Uani 0.607(7) 1 d PD B 1
H37A H 0.4310 0.2618 0.3399 0.086 Uiso 0.607(7) 1 calc PR B 1
H37B H 0.4980 0.1596 0.3778 0.086 Uiso 0.607(7) 1 calc PR B 1
C38 C 0.5432(4) 0.2702(6) 0.3149(3) 0.057(2) Uani 0.607(7) 1 d PD B 1
H38A H 0.5157 0.2297 0.2700 0.069 Uiso 0.607(7) 1 calc PR B 1
H38B H 0.5440 0.3569 0.3063 0.069 Uiso 0.607(7) 1 calc PR B 1
C39 C 0.6334(4) 0.2247(6) 0.3487(4) 0.060(2) Uani 0.607(7) 1 d PD B 1
H39A H 0.6540 0.2490 0.3979 0.072 Uiso 0.607(7) 1 calc PR B 1
H39B H 0.6321 0.1365 0.3474 0.072 Uiso 0.607(7) 1 calc PR B 1
C40 C 0.6951(7) 0.2655(11) 0.3177(9) 0.174(11) Uani 0.607(7) 1 d PD B 1
H40A H 0.6664 0.2691 0.2669 0.209 Uiso 0.607(7) 1 calc PR B 1
H40B H 0.7413 0.2058 0.3275 0.209 Uiso 0.607(7) 1 calc PR B 1
C29A C 0.7910(12) 0.4333(15) 0.3928(14) 0.174(10) Uani 0.393(7) 1 d PDU B 2
H29C H 0.8461 0.4406 0.4270 0.208 Uiso 0.393(7) 1 calc PR B 2
C30A C 0.7353(8) 0.5201(9) 0.3884(5) 0.067(3) Uani 0.393(7) 1 d PDU B 2
H30C H 0.6958 0.5440 0.3448 0.080 Uiso 0.393(7) 1 calc PR B 2
C31A C 0.7361(11) 0.5803(18) 0.4546(10) 0.100(8) Uani 0.393(7) 1 d PDU B 2
H31C H 0.7337 0.6675 0.4468 0.120 Uiso 0.393(7) 1 calc PR B 2
H31D H 0.7915 0.5626 0.4910 0.120 Uiso 0.393(7) 1 calc PR B 2
C32A C 0.6657(8) 0.5474(15) 0.4824(7) 0.077(4) Uani 0.393(7) 1 d PDU B 2
H32C H 0.6844 0.4779 0.5136 0.093 Uiso 0.393(7) 1 calc PR B 2
H32D H 0.6569 0.6148 0.5102 0.093 Uiso 0.393(7) 1 calc PR B 2
C33A C 0.5816(9) 0.5178(13) 0.4262(7) 0.102(6) Uani 0.393(7) 1 d PDU B 2
H33C H 0.5391 0.5808 0.4234 0.123 Uiso 0.393(7) 1 calc PR B 2
H33D H 0.5892 0.5119 0.3809 0.123 Uiso 0.393(7) 1 calc PR B 2
C34A C 0.5522(10) 0.4017(13) 0.4447(6) 0.086(5) Uani 0.393(7) 1 d PDU B 2
H34C H 0.5420 0.4178 0.4883 0.103 Uiso 0.393(7) 1 calc PR B 2
H34D H 0.6033 0.3501 0.4576 0.103 Uiso 0.393(7) 1 calc PR B 2
C35A C 0.4798(11) 0.3207(19) 0.4046(11) 0.140(9) Uani 0.393(7) 1 d PDU B 2
H35C H 0.4805 0.2478 0.4319 0.168 Uiso 0.393(7) 1 calc PR B 2
H35D H 0.4248 0.3618 0.3960 0.168 Uiso 0.393(7) 1 calc PR B 2
C36A C 0.4887(12) 0.2874(19) 0.3369(11) 0.183(16) Uani 0.393(7) 1 d PD B 2
H36C H 0.4994 0.3581 0.3125 0.220 Uiso 0.393(7) 1 calc PR B 2
H36D H 0.4378 0.2447 0.3065 0.220 Uiso 0.393(7) 1 calc PR B 2
C37A C 0.5666(10) 0.2055(11) 0.3617(7) 0.125(7) Uani 0.393(7) 1 d PD B 2
H37C H 0.6064 0.2339 0.4068 0.151 Uiso 0.393(7) 1 calc PR B 2
H37D H 0.5485 0.1236 0.3680 0.151 Uiso 0.393(7) 1 calc PR B 2
C38A C 0.6118(12) 0.2043(17) 0.3089(11) 0.183(13) Uani 0.393(7) 1 d PD B 2
H38C H 0.6335 0.1220 0.3100 0.220 Uiso 0.393(7) 1 calc PR B 2
H38D H 0.5658 0.2133 0.2635 0.220 Uiso 0.393(7) 1 calc PR B 2
C39A C 0.6822(8) 0.2828(17) 0.3054(7) 0.075(6) Uani 0.393(7) 1 d PD B 2
H39C H 0.6527 0.3604 0.2933 0.090 Uiso 0.393(7) 1 calc PR B 2
H39D H 0.6887 0.2551 0.2619 0.090 Uiso 0.393(7) 1 calc PR B 2
C40A C 0.7725(8) 0.3223(18) 0.3466(9) 0.115(7) Uani 0.393(7) 1 d PDU B 2
H40C H 0.8021 0.3337 0.3130 0.137 Uiso 0.393(7) 1 calc PR B 2
H40D H 0.8007 0.2544 0.3764 0.137 Uiso 0.393(7) 1 calc PR B 2
C41 C 0.2717(5) 0.1091(5) 0.6688(3) 0.130(2) Uani 1 1 d . . .
H41A H 0.2634 0.1635 0.6292 0.155 Uiso 1 1 calc R . .
H41B H 0.2993 0.0365 0.6591 0.155 Uiso 1 1 calc R . .
C42 C 0.3358(3) 0.1671(5) 0.7297(3) 0.1017(17) Uani 1 1 d . . .
H42A H 0.3131 0.2459 0.7362 0.122 Uiso 1 1 calc R . .
H42B H 0.3876 0.1817 0.7182 0.122 Uiso 1 1 calc R . .
C43 C 0.3626(4) 0.1023(6) 0.7984(4) 0.132(2) Uani 1 1 d . . .
H43A H 0.3879 0.0260 0.7912 0.158 Uiso 1 1 calc R . .
H43B H 0.4097 0.1496 0.8305 0.158 Uiso 1 1 calc R . .
C44 C 0.3095(4) 0.0747(8) 0.8341(3) 0.153(3) Uani 1 1 d . . .
H44A H 0.3452 0.0908 0.8827 0.184 Uiso 1 1 calc R . .
H44B H 0.3052 -0.0132 0.8304 0.184 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C18 1.359(6) . ?
O1 C17 1.360(4) . ?
O2 C28 1.387(4) . ?
O2 C27 1.407(4) . ?
O2 H27D 1.2936 . ?
O2 H28E 1.2587 . ?
O2A C27 1.391(6) . ?
O2A C28 1.404(6) . ?
O2A H27A 1.2565 . ?
O2A H28C 1.2711 . ?
C1 C1 1.422(5) 3_656 ?
C1 C2 1.423(4) . ?
C1 C6 1.425(4) . ?
C2 C3 1.409(4) . ?
C2 C7 1.428(4) . ?
C3 C4 1.382(4) . ?
C3 C9 1.490(4) . ?
C4 C5 1.399(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(4) . ?
C5 C19 1.489(4) . ?
C6 C8 1.433(4) . ?
C7 C8 1.339(4) 3_656 ?
C7 H7A 0.9500 . ?
C8 C7 1.339(4) 3_656 ?
C8 H8A 0.9500 . ?
C9 C10 1.403(4) . ?
C9 C14 1.409(4) . ?
C10 C11 1.384(4) . ?
C10 C15 1.507(4) . ?
C11 C12 1.388(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.381(4) . ?
C12 C17 1.499(4) . ?
C13 C14 1.385(4) . ?
C13 H13A 0.9500 . ?
C14 C16 1.493(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.397(4) . ?
C19 C24 1.402(4) . ?
C20 C21 1.392(4) . ?
C20 C26 1.507(4) . ?
C21 C22 1.375(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.379(4) . ?
C22 C27 1.514(4) . ?
C23 C24 1.394(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.495(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9599 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9601 . ?
C27 H27D 0.9600 . ?
C28 H28A 0.9599 . ?
C28 H28B 0.9599 . ?
C28 H28C 0.9599 . ?
C28 H28D 0.9601 . ?
C28 H28E 0.9600 . ?
C28 H28F 0.9600 . ?
C29 C30 1.360(6) . ?
C29 C40 1.525(9) . ?
C29 H29A 0.9500 . ?
C30 C31 1.503(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.538(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.507(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.466(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.466(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.518(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.535(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.562(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.515(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.464(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C29A C30A 1.330(7) . ?
C29A C40A 1.534(9) . ?
C29A H29C 0.9500 . ?
C30A C31A 1.519(9) . ?
C30A H30C 0.9500 . ?
C31A C32A 1.525(8) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A C33A 1.518(9) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C34A 1.489(9) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C35A 1.510(9) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A C36A 1.502(9) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A C37A 1.531(9) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A C38A 1.526(9) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A C39A 1.494(9) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A C40A 1.520(9) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41 C44 1.394(8) 2_556 ?
C41 C42 1.489(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.515(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.371(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C41 1.394(8) 2_556 ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 O1 C17 112.4(4) . . ?
C28 O2 C27 114.1(3) . . ?
C28 O2 H27D 150.9 . . ?
C27 O2 H27D 41.4 . . ?
C28 O2 H28E 42.2 . . ?
C27 O2 H28E 147.2 . . ?
H27D O2 H28E 146.0 . . ?
C27 O2A C28 114.1(6) . . ?
C27 O2A H27A 42.1 . . ?
C28 O2A H27A 147.8 . . ?
C27 O2A H28C 147.1 . . ?
C28 O2A H28C 41.7 . . ?
H27A O2A H28C 142.1 . . ?
C1 C1 C2 120.0(3) 3_656 . ?
C1 C1 C6 120.3(3) 3_656 . ?
C2 C1 C6 119.6(2) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 C7 122.6(2) . . ?
C1 C2 C7 118.2(2) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 C9 120.6(3) . . ?
C2 C3 C9 119.8(2) . . ?
C3 C4 C5 122.5(3) . . ?
C3 C4 H4A 118.7 . . ?
C5 C4 H4A 118.7 . . ?
C4 C5 C6 118.8(2) . . ?
C4 C5 C19 119.8(2) . . ?
C6 C5 C19 121.4(2) . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 C8 122.3(2) . . ?
C1 C6 C8 117.6(2) . . ?
C8 C7 C2 121.8(3) 3_656 . ?
C8 C7 H7A 119.1 3_656 . ?
C2 C7 H7A 119.1 . . ?
C7 C8 C6 122.1(3) 3_656 . ?
C7 C8 H8A 118.9 3_656 . ?
C6 C8 H8A 118.9 . . ?
C10 C9 C14 120.0(3) . . ?
C10 C9 C3 119.9(3) . . ?
C14 C9 C3 120.1(2) . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 C15 120.8(3) . . ?
C9 C10 C15 120.1(3) . . ?
C10 C11 C12 121.6(3) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 C17 120.4(3) . . ?
C11 C12 C17 120.9(3) . . ?
C12 C13 C14 121.9(3) . . ?
C12 C13 H13A 119.0 . . ?
C14 C13 H13A 119.0 . . ?
C13 C14 C9 118.7(3) . . ?
C13 C14 C16 120.6(3) . . ?
C9 C14 C16 120.7(3) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C12 115.0(3) . . ?
O1 C17 H17A 108.5 . . ?
C12 C17 H17A 108.5 . . ?
O1 C17 H17B 108.5 . . ?
C12 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.5(2) . . ?
C20 C19 C5 120.4(2) . . ?
C24 C19 C5 119.1(3) . . ?
C21 C20 C19 118.7(3) . . ?
C21 C20 C26 120.8(3) . . ?
C19 C20 C26 120.6(3) . . ?
C22 C21 C20 121.9(3) . . ?
C22 C21 H21A 119.0 . . ?
C20 C21 H21A 119.0 . . ?
C21 C22 C23 118.7(3) . . ?
C21 C22 C27 120.5(3) . . ?
C23 C22 C27 120.8(3) . . ?
C22 C23 C24 121.9(3) . . ?
C22 C23 H23A 119.1 . . ?
C24 C23 H23A 119.1 . . ?
C23 C24 C19 118.4(3) . . ?
C23 C24 C25 120.4(3) . . ?
C19 C24 C25 121.3(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2A C27 O2 49.4(5) . . ?
O2A C27 C22 116.4(6) . . ?
O2 C27 C22 113.0(3) . . ?
O2A C27 H27A 61.4 . . ?
O2 C27 H27A 109.1 . . ?
C22 C27 H27A 109.1 . . ?
O2A C27 H27B 134.5 . . ?
O2 C27 H27B 108.9 . . ?
C22 C27 H27B 108.9 . . ?
H27A C27 H27B 107.8 . . ?
O2A C27 H27C 108.0 . . ?
O2 C27 H27C 138.7 . . ?
C22 C27 H27C 108.2 . . ?
H27A C27 H27C 51.9 . . ?
H27B C27 H27C 58.8 . . ?
O2A C27 H27D 108.4 . . ?
O2 C27 H27D 62.9 . . ?
C22 C27 H27D 108.1 . . ?
H27A C27 H27D 141.8 . . ?
H27B C27 H27D 50.6 . . ?
H27C C27 H27D 107.3 . . ?
O2 C28 O2A 49.5(5) . . ?
O2 C28 H28A 109.4 . . ?
O2A C28 H28A 136.8 . . ?
O2 C28 H28B 109.5 . . ?
O2A C28 H28B 113.3 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
O2A C28 H28C 61.7 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C28 H28D 136.1 . . ?
O2A C28 H28D 109.3 . . ?
H28A C28 H28D 55.9 . . ?
H28B C28 H28D 114.5 . . ?
H28C C28 H28D 55.0 . . ?
O2 C28 H28E 61.8 . . ?
O2A C28 H28E 109.8 . . ?
H28A C28 H28E 55.2 . . ?
H28B C28 H28E 100.1 . . ?
H28C C28 H28E 150.2 . . ?
H28D C28 H28E 109.5 . . ?
O2 C28 H28F 114.0 . . ?
O2A C28 H28F 109.3 . . ?
H28A C28 H28F 113.9 . . ?
H28B C28 H28F 9.4 . . ?
H28C C28 H28F 100.1 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C30 C29 C40 118.1(12) . . ?
C30 C29 H29A 120.9 . . ?
C40 C29 H29A 120.9 . . ?
C29 C30 C31 114.0(8) . . ?
C29 C30 H30A 123.0 . . ?
C31 C30 H30A 123.0 . . ?
C30 C31 C32 115.0(8) . . ?
C30 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C31 105.1(10) . . ?
C33 C32 H32A 110.7 . . ?
C31 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
C34 C33 C32 115.8(8) . . ?
C34 C33 H33A 108.3 . . ?
C32 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C32 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 C35 118.5(8) . . ?
C33 C34 H34A 107.7 . . ?
C35 C34 H34A 107.7 . . ?
C33 C34 H34B 107.7 . . ?
C35 C34 H34B 107.7 . . ?
H34A C34 H34B 107.1 . . ?
C34 C35 C36 115.3(8) . . ?
C34 C35 H35A 108.5 . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
C36 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 C37 110.5(6) . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 C38 108.9(5) . . ?
C36 C37 H37A 109.9 . . ?
C38 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
C38 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C39 C38 C37 108.8(5) . . ?
C39 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C40 C39 C38 115.8(7) . . ?
C40 C39 H39A 108.3 . . ?
C38 C39 H39A 108.3 . . ?
C40 C39 H39B 108.3 . . ?
C38 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
C39 C40 C29 114.7(7) . . ?
C39 C40 H40A 108.6 . . ?
C29 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
C29 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C30A C29A C40A 124.6(18) . . ?
C30A C29A H29C 117.7 . . ?
C40A C29A H29C 117.7 . . ?
C29A C30A C31A 118.5(16) . . ?
C29A C30A H30C 120.7 . . ?
C31A C30A H30C 120.7 . . ?
C30A C31A C32A 117.7(11) . . ?
C30A C31A H31C 107.9 . . ?
C32A C31A H31C 107.9 . . ?
C30A C31A H31D 107.9 . . ?
C32A C31A H31D 107.9 . . ?
H31C C31A H31D 107.2 . . ?
C33A C32A C31A 113.5(12) . . ?
C33A C32A H32C 108.9 . . ?
C31A C32A H32C 108.9 . . ?
C33A C32A H32D 108.9 . . ?
C31A C32A H32D 108.9 . . ?
H32C C32A H32D 107.7 . . ?
C34A C33A C32A 107.3(12) . . ?
C34A C33A H33C 110.2 . . ?
C32A C33A H33C 110.2 . . ?
C34A C33A H33D 110.2 . . ?
C32A C33A H33D 110.2 . . ?
H33C C33A H33D 108.5 . . ?
C33A C34A C35A 131.3(15) . . ?
C33A C34A H34C 104.4 . . ?
C35A C34A H34C 104.4 . . ?
C33A C34A H34D 104.4 . . ?
C35A C34A H34D 104.4 . . ?
H34C C34A H34D 105.6 . . ?
C36A C35A C34A 109.8(17) . . ?
C36A C35A H35C 109.7 . . ?
C34A C35A H35C 109.7 . . ?
C36A C35A H35D 109.7 . . ?
C34A C35A H35D 109.7 . . ?
H35C C35A H35D 108.2 . . ?
C35A C36A C37A 100.8(16) . . ?
C35A C36A H36C 111.6 . . ?
C37A C36A H36C 111.6 . . ?
C35A C36A H36D 111.6 . . ?
C37A C36A H36D 111.6 . . ?
H36C C36A H36D 109.4 . . ?
C38A C37A C36A 110.0(8) . . ?
C38A C37A H37C 109.7 . . ?
C36A C37A H37C 109.7 . . ?
C38A C37A H37D 109.7 . . ?
C36A C37A H37D 109.7 . . ?
H37C C37A H37D 108.2 . . ?
C39A C38A C37A 128.7(16) . . ?
C39A C38A H38C 105.1 . . ?
C37A C38A H38C 105.1 . . ?
C39A C38A H38D 105.1 . . ?
C37A C38A H38D 105.1 . . ?
H38C C38A H38D 105.9 . . ?
C38A C39A C40A 142.5(19) . . ?
C38A C39A H39C 101.3 . . ?
C40A C39A H39C 101.3 . . ?
C38A C39A H39D 101.3 . . ?
C40A C39A H39D 101.3 . . ?
H39C C39A H39D 104.6 . . ?
C39A C40A C29A 122.1(14) . . ?
C39A C40A H40C 106.8 . . ?
C29A C40A H40C 106.8 . . ?
C39A C40A H40D 106.8 . . ?
C29A C40A H40D 106.8 . . ?
H40C C40A H40D 106.7 . . ?
C44 C41 C42 124.3(5) 2_556 . ?
C44 C41 H41A 106.2 2_556 . ?
C42 C41 H41A 106.2 . . ?
C44 C41 H41B 106.2 2_556 . ?
C42 C41 H41B 106.2 . . ?
H41A C41 H41B 106.4 . . ?
C41 C42 C43 118.1(5) . . ?
C41 C42 H42A 107.8 . . ?
C43 C42 H42A 107.8 . . ?
C41 C42 H42B 107.8 . . ?
C43 C42 H42B 107.8 . . ?
H42A C42 H42B 107.1 . . ?
C44 C43 C42 125.0(5) . . ?
C44 C43 H43A 106.1 . . ?
C42 C43 H43A 106.1 . . ?
C44 C43 H43B 106.1 . . ?
C42 C43 H43B 106.1 . . ?
H43A C43 H43B 106.3 . . ?
C43 C44 C41 135.9(6) . 2_556 ?
C43 C44 H44A 103.2 . . ?
C41 C44 H44A 103.2 2_556 . ?
C43 C44 H44B 103.2 . . ?
C41 C44 H44B 103.2 2_556 . ?
H44A C44 H44B 105.2 . . ?

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
C1 C1 C2 C3 -179.6(3) 3_656 . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
C1 C1 C2 C7 0.0(4) 3_656 . . . ?
C6 C1 C2 C7 -179.9(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C7 C2 C3 C4 -179.8(2) . . . . ?
C1 C2 C3 C9 -179.8(2) . . . . ?
C7 C2 C3 C9 0.6(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C9 C3 C4 C5 179.8(2) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C3 C4 C5 C19 179.6(3) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C19 C5 C6 C1 -179.4(2) . . . . ?
C4 C5 C6 C8 179.7(2) . . . . ?
C19 C5 C6 C8 -0.4(4) . . . . ?
C1 C1 C6 C5 179.4(3) 3_656 . . . ?
C2 C1 C6 C5 -0.7(4) . . . . ?
C1 C1 C6 C8 0.3(4) 3_656 . . . ?
C2 C1 C6 C8 -179.8(2) . . . . ?
C3 C2 C7 C8 179.8(3) . . . 3_656 ?
C1 C2 C7 C8 0.2(4) . . . 3_656 ?
C5 C6 C8 C7 -179.6(3) . . . 3_656 ?
C1 C6 C8 C7 -0.6(4) . . . 3_656 ?
C4 C3 C9 C10 -89.9(3) . . . . ?
C2 C3 C9 C10 89.7(3) . . . . ?
C4 C3 C9 C14 90.1(3) . . . . ?
C2 C3 C9 C14 -90.3(3) . . . . ?
C14 C9 C10 C11 -1.4(4) . . . . ?
C3 C9 C10 C11 178.6(2) . . . . ?
C14 C9 C10 C15 178.9(3) . . . . ?
C3 C9 C10 C15 -1.2(4) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C15 C10 C11 C12 -179.2(3) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C10 C11 C12 C17 -178.3(3) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C17 C12 C13 C14 177.6(3) . . . . ?
C12 C13 C14 C9 0.5(4) . . . . ?
C12 C13 C14 C16 -179.6(3) . . . . ?
C10 C9 C14 C13 0.6(4) . . . . ?
C3 C9 C14 C13 -179.3(2) . . . . ?
C10 C9 C14 C16 -179.3(3) . . . . ?
C3 C9 C14 C16 0.8(4) . . . . ?
C18 O1 C17 C12 -68.7(4) . . . . ?
C13 C12 C17 O1 131.9(3) . . . . ?
C11 C12 C17 O1 -49.8(4) . . . . ?
C4 C5 C19 C20 81.9(3) . . . . ?
C6 C5 C19 C20 -98.0(3) . . . . ?
C4 C5 C19 C24 -99.6(3) . . . . ?
C6 C5 C19 C24 80.5(3) . . . . ?
C24 C19 C20 C21 0.4(4) . . . . ?
C5 C19 C20 C21 178.8(3) . . . . ?
C24 C19 C20 C26 -179.3(3) . . . . ?
C5 C19 C20 C26 -0.8(4) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C26 C20 C21 C22 179.4(3) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C20 C21 C22 C27 -179.4(3) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
C27 C22 C23 C24 178.7(3) . . . . ?
C22 C23 C24 C19 1.7(4) . . . . ?
C22 C23 C24 C25 -178.2(3) . . . . ?
C20 C19 C24 C23 -1.0(4) . . . . ?
C5 C19 C24 C23 -179.5(3) . . . . ?
C20 C19 C24 C25 178.9(3) . . . . ?
C5 C19 C24 C25 0.4(4) . . . . ?
C28 O2A C27 O2 44.3(7) . . . . ?
C28 O2A C27 C22 -54.2(13) . . . . ?
C28 O2 C27 O2A -45.0(7) . . . . ?
C28 O2 C27 C22 60.8(4) . . . . ?
C21 C22 C27 O2A 125.1(6) . . . . ?
C23 C22 C27 O2A -55.2(7) . . . . ?
C21 C22 C27 O2 70.5(4) . . . . ?
C23 C22 C27 O2 -109.8(4) . . . . ?
C27 O2 C28 O2A 44.4(6) . . . . ?
C27 O2A C28 O2 -45.0(7) . . . . ?
C40 C29 C30 C31 -165.6(9) . . . . ?
C29 C30 C31 C32 71.8(13) . . . . ?
C30 C31 C32 C33 52.6(15) . . . . ?
C31 C32 C33 C34 -147.6(11) . . . . ?
C32 C33 C34 C35 83.5(15) . . . . ?
C33 C34 C35 C36 83.9(16) . . . . ?
C34 C35 C36 C37 -164.2(9) . . . . ?
C35 C36 C37 C38 45.6(12) . . . . ?
C36 C37 C38 C39 68.6(8) . . . . ?
C37 C38 C39 C40 -166.3(7) . . . . ?
C38 C39 C40 C29 84.3(14) . . . . ?
C30 C29 C40 C39 61.7(16) . . . . ?
C40A C29A C30A C31A 144(2) . . . . ?
C29A C30A C31A C32A -104(2) . . . . ?
C30A C31A C32A C33A -32(3) . . . . ?
C31A C32A C33A C34A 129.5(15) . . . . ?
C32A C33A C34A C35A -171.1(16) . . . . ?
C33A C34A C35A C36A 56(2) . . . . ?
C34A C35A C36A C37A 70(2) . . . . ?
C35A C36A C37A C38A -154.8(15) . . . . ?
C36A C37A C38A C39A 91(2) . . . . ?
C37A C38A C39A C40A 58(3) . . . . ?
C38A C39A C40A C29A -92(3) . . . . ?
C30A C29A C40A C39A -18(4) . . . . ?
C44 C41 C42 C43 57.5(9) 2_556 . . . ?
C41 C42 C43 C44 -62.9(9) . . . . ?
C42 C43 C44 C41 -14.4(15) . . . 2_556 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.049
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TPMM_CD_DLN
_database_code_depnum_ccdc_archive 'CCDC 1045054'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 tetraarylpyrene 
;
_chemical_name_common            tetraarylpyrene
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H60 O2'
_chemical_formula_weight         632.93

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/n
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_Int_Tables_number      ?

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

_cell_length_a                   16.700(5)
_cell_length_b                   11.277(4)
_cell_length_c                   20.825(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.134(7)
_cell_angle_gamma                90.00
_cell_volume                     3682(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1343
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      19.77

_exptl_crystal_description       blacks
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18224
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6390
_reflns_number_gt                2931
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_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    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 To model the disorder, the following restrains were used during refinement
 dfix 1.33 0.007 c29 c30
 dfix 1.52 0.009  c30 c31 c31 c32 c32 c33 c33 c34 c34 c35 c35 c36 c36 c37 =
                 C37 C38 C38 C39 C39 C40 C40 C29
 sadi 0.007 c32 c34 c34 c36 c36 c38 c38 c40 c31 c33 c33 c35 c35 c37 c37 c39
 dfix 2.30  0.007 c30 c40 c29 c31
 simu c40 c29 c30 c31
 simu c35 c36 c37 c38 c39
 flat c40 c29 c30 c31
 dfix  1.33 0.01 c29a c30a
 dfix 1.52 0.01  c30a c31a c31a c32a c32a c33a c33a c34a c34a c35a =
                 C35A C36A C36A C37A C37A C38A C38A C39A C39A C40A C40A C29A
 sadi 0.01 c32a c34a c34a c36a c36a c38a c38a c40a  c33a c35a c35a c37a =
            C37A C39A C39A C29A C30A C32A C29A C31A
 simu c39a c40a c29a c30a c31a c32a
 simu 0.02 c34a c35a c36a c33a
 dfix 1.51 0.01 c41 c42 c42 c43 c43 c44 c44 c45 c45 c46 c46 c41 =
                C41 C50 C50 C49 C49 C48 C48 C47 C47 C46
 simu c50 c41 c42
 dfix 1.41 0.007 c27 o2 c27 o2a c28 o2 c28 o2a
;

_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)+(0.1026P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6390
_refine_ls_number_parameters     587
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.1765
_refine_ls_R_factor_gt           0.0883
_refine_ls_wR_factor_ref         0.2447
_refine_ls_wR_factor_gt          0.2046
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.03324(19) 1.2179(3) 0.5385(2) 0.1027(11) Uani 1 1 d . . .
O2 O 0.5359(3) 0.4940(5) 0.8361(3) 0.094(3) Uani 0.709(12) 1 d PD A 1
O2A O 0.5280(5) 0.5802(10) 0.8677(4) 0.082(5) Uani 0.291(12) 1 d PD A 2
C1 C 0.53826(18) 0.9854(3) 0.52771(17) 0.0486(9) Uani 1 1 d . . .
C2 C 0.61684(19) 1.0362(3) 0.52874(17) 0.0483(9) Uani 1 1 d . . .
C3 C 0.69257(18) 1.0084(3) 0.58351(17) 0.0491(9) Uani 1 1 d . . .
C4 C 0.68809(19) 0.9333(3) 0.63491(17) 0.0508(9) Uani 1 1 d . . .
H4A H 0.7391 0.9156 0.6716 0.061 Uiso 1 1 calc R . .
C5 C 0.61215(19) 0.8826(3) 0.63509(17) 0.0478(9) Uani 1 1 d . . .
C6 C 0.53595(19) 0.9082(3) 0.58052(17) 0.0489(9) Uani 1 1 d . . .
C8 C 0.4552(2) 0.8596(3) 0.57660(17) 0.0526(9) Uani 1 1 d . . .
H8A H 0.4527 0.8071 0.6115 0.063 Uiso 1 1 calc R . .
C7 C 0.6176(2) 1.1140(3) 0.47514(17) 0.0518(9) Uani 1 1 d . . .
H7A H 0.6699 1.1478 0.4757 0.062 Uiso 1 1 calc R . .
C9 C 0.77681(19) 1.0577(3) 0.58627(16) 0.0493(9) Uani 1 1 d . . .
C10 C 0.8053(2) 1.1679(3) 0.61876(18) 0.0557(10) Uani 1 1 d . . .
C11 C 0.8843(2) 1.2101(4) 0.62118(18) 0.0612(10) Uani 1 1 d . . .
H11A H 0.9035 1.2844 0.6424 0.073 Uiso 1 1 calc R . .
C12 C 0.9359(2) 1.1475(4) 0.5938(2) 0.0644(11) Uani 1 1 d . . .
C13 C 0.9073(2) 1.0399(4) 0.56207(19) 0.0620(11) Uani 1 1 d . . .
H13A H 0.9427 0.9964 0.5434 0.074 Uiso 1 1 calc R . .
C14 C 0.8277(2) 0.9937(3) 0.55684(17) 0.0557(10) Uani 1 1 d . . .
C15 C 0.7507(2) 1.2375(4) 0.6500(2) 0.0716(11) Uani 1 1 d . . .
H15A H 0.7827 1.3062 0.6745 0.107 Uiso 1 1 calc R . .
H15B H 0.7348 1.1868 0.6819 0.107 Uiso 1 1 calc R . .
H15C H 0.6990 1.2646 0.6137 0.107 Uiso 1 1 calc R . .
C16 C 0.7972(2) 0.8783(3) 0.52170(19) 0.0670(11) Uani 1 1 d . . .
H16A H 0.8393 0.8477 0.5027 0.100 Uiso 1 1 calc R . .
H16B H 0.7426 0.8903 0.4847 0.100 Uiso 1 1 calc R . .
H16C H 0.7897 0.8212 0.5547 0.100 Uiso 1 1 calc R . .
C17 C 1.0229(2) 1.1944(5) 0.6007(3) 0.0871(14) Uani 1 1 d . . .
H17A H 1.0333 1.2683 0.6281 0.105 Uiso 1 1 calc R . .
H17B H 1.0664 1.1358 0.6261 0.105 Uiso 1 1 calc R . .
C18 C 0.9871(4) 1.3221(6) 0.5087(3) 0.134(2) Uani 1 1 d . . .
H18A H 0.9257 1.3066 0.4954 0.201 Uiso 1 1 calc R . .
H18B H 1.0008 1.3442 0.4682 0.201 Uiso 1 1 calc R . .
H18C H 1.0028 1.3870 0.5420 0.201 Uiso 1 1 calc R . .
C19 C 0.61138(18) 0.8037(3) 0.69181(17) 0.0479(9) Uani 1 1 d . . .
C20 C 0.58846(19) 0.8501(3) 0.74604(17) 0.0491(9) Uani 1 1 d . . .
C21 C 0.5874(2) 0.7747(4) 0.79837(18) 0.0551(10) Uani 1 1 d . . .
H21A H 0.5725 0.8059 0.8351 0.066 Uiso 1 1 calc R . .
C22 C 0.6075(2) 0.6550(4) 0.7990(2) 0.0609(10) Uani 1 1 d . A .
C23 C 0.6308(2) 0.6120(3) 0.7455(2) 0.0637(11) Uani 1 1 d . . .
H23A H 0.6457 0.5307 0.7456 0.076 Uiso 1 1 calc R . .
C24 C 0.6331(2) 0.6832(4) 0.69228(19) 0.0585(10) Uani 1 1 d . . .
C25 C 0.6578(2) 0.6322(4) 0.6343(2) 0.0748(12) Uani 1 1 d . . .
H25A H 0.6699 0.5474 0.6422 0.112 Uiso 1 1 calc R . .
H25B H 0.7088 0.6729 0.6324 0.112 Uiso 1 1 calc R . .
H25C H 0.6108 0.6434 0.5910 0.112 Uiso 1 1 calc R . .
C26 C 0.5644(2) 0.9785(3) 0.74629(19) 0.0616(10) Uani 1 1 d . . .
H26A H 0.5080 0.9916 0.7117 0.092 Uiso 1 1 calc R . .
H26B H 0.6066 1.0280 0.7359 0.092 Uiso 1 1 calc R . .
H26C H 0.5628 0.9997 0.7915 0.092 Uiso 1 1 calc R . .
C27 C 0.6045(3) 0.5757(4) 0.8558(2) 0.0786(13) Uani 1 1 d D . .
H27A H 0.6571 0.5324 0.8727 0.094 Uiso 0.709(12) 1 d PR A .
H27B H 0.6000 0.6234 0.8926 0.094 Uiso 0.709(12) 1 d PR . .
H27C H 0.6145 0.4958 0.8444 0.094 Uiso 0.291(12) 1 d PR . .
H27D H 0.6502 0.5970 0.8968 0.094 Uiso 0.291(12) 1 d PR . .
C28 C 0.4552(3) 0.5442(5) 0.8121(3) 0.1064(17) Uani 1 1 d D . .
H28A H 0.4126 0.4831 0.7997 0.160 Uiso 0.709(12) 1 d PR A .
H28B H 0.4477 0.5925 0.8476 0.160 Uiso 0.709(12) 1 d PR . .
H28C H 0.4497 0.5925 0.7729 0.160 Uiso 0.709(12) 1 d PR . .
H28D H 0.4071 0.5494 0.8273 0.160 Uiso 0.291(12) 1 d PR . .
H28E H 0.4468 0.5965 0.7740 0.160 Uiso 0.291(12) 1 d PR . .
H28F H 0.4608 0.4642 0.7985 0.160 Uiso 0.291(12) 1 d PR . .
C29 C 0.4459(14) 0.2271(15) 0.6506(14) 0.237(11) Uani 0.50 1 d PDU B 1
H29A H 0.4249 0.1482 0.6426 0.285 Uiso 0.50 1 calc PR B 1
C30 C 0.4110(17) 0.3184(17) 0.6723(17) 0.344(13) Uani 0.50 1 d PDU B 1
H30A H 0.4310 0.3979 0.6776 0.412 Uiso 0.50 1 calc PR B 1
C31 C 0.3340(13) 0.2728(18) 0.6868(13) 0.329(17) Uani 0.50 1 d PDU B 1
H31A H 0.3365 0.1851 0.6887 0.395 Uiso 0.50 1 calc PR B 1
H31B H 0.3366 0.3016 0.7324 0.395 Uiso 0.50 1 calc PR B 1
C32 C 0.2497(18) 0.3094(16) 0.6349(11) 0.36(3) Uani 0.50 1 d PD B 1
H32A H 0.2452 0.2853 0.5881 0.426 Uiso 0.50 1 calc PR B 1
H32B H 0.2012 0.2759 0.6459 0.426 Uiso 0.50 1 calc PR B 1
C33 C 0.2541(14) 0.4422(16) 0.6429(9) 0.29(2) Uani 0.50 1 d PD B 1
H33A H 0.3137 0.4705 0.6632 0.343 Uiso 0.50 1 calc PR B 1
H33B H 0.2206 0.4706 0.6709 0.343 Uiso 0.50 1 calc PR B 1
C34 C 0.2137(8) 0.4795(14) 0.5678(9) 0.137(6) Uani 0.50 1 d PD B 1
H34A H 0.2107 0.4129 0.5361 0.164 Uiso 0.50 1 calc PR B 1
H34B H 0.1562 0.5140 0.5579 0.164 Uiso 0.50 1 calc PR B 1
C35 C 0.2793(14) 0.5731(14) 0.5657(16) 0.32(2) Uani 0.50 1 d PDU B 1
H35A H 0.2517 0.6481 0.5447 0.388 Uiso 0.50 1 calc PR B 1
H35B H 0.3210 0.5895 0.6118 0.388 Uiso 0.50 1 calc PR B 1
C36 C 0.3200(11) 0.510(3) 0.5208(12) 0.355(19) Uani 0.50 1 d PDU B 1
H36A H 0.3608 0.5616 0.5091 0.426 Uiso 0.50 1 calc PR B 1
H36B H 0.2767 0.4800 0.4783 0.426 Uiso 0.50 1 calc PR B 1
C37 C 0.3648(11) 0.4097(17) 0.5675(16) 0.298(11) Uani 0.50 1 d PDU B 1
H37A H 0.3489 0.3315 0.5451 0.358 Uiso 0.50 1 calc PR B 1
H37B H 0.3529 0.4105 0.6109 0.358 Uiso 0.50 1 calc PR B 1
C38 C 0.4571(10) 0.4402(11) 0.5788(10) 0.161(8) Uani 0.50 1 d PDU B 1
H38A H 0.4867 0.4718 0.6253 0.194 Uiso 0.50 1 calc PR B 1
H38B H 0.4621 0.4975 0.5444 0.194 Uiso 0.50 1 calc PR B 1
C39 C 0.4902(10) 0.3184(9) 0.5693(7) 0.116(5) Uani 0.50 1 d PDU B 1
H39A H 0.4435 0.2663 0.5412 0.139 Uiso 0.50 1 calc PR B 1
H39B H 0.5347 0.3238 0.5480 0.139 Uiso 0.50 1 calc PR B 1
C40 C 0.5263(12) 0.275(2) 0.6415(10) 0.301(16) Uani 0.50 1 d PDU B 1
H40A H 0.5515 0.3409 0.6737 0.361 Uiso 0.50 1 calc PR B 1
H40B H 0.5695 0.2126 0.6468 0.361 Uiso 0.50 1 calc PR B 1
C29A C 0.3666(7) 0.2102(13) 0.6579(9) 0.135(5) Uani 0.50 1 d PDU C 2
H29B H 0.3470 0.1571 0.6203 0.162 Uiso 0.50 1 calc PR C 2
C30A C 0.4486(8) 0.2517(13) 0.6829(7) 0.153(8) Uani 0.50 1 d PDU C 2
H30B H 0.4707 0.2854 0.7273 0.183 Uiso 0.50 1 calc PR C 2
C31A C 0.5052(6) 0.2426(11) 0.6369(6) 0.083(3) Uani 0.50 1 d PDU C 2
H31C H 0.5572 0.1963 0.6614 0.099 Uiso 0.50 1 calc PR C 2
H31D H 0.4733 0.1991 0.5945 0.099 Uiso 0.50 1 calc PR C 2
C32A C 0.5310(10) 0.3618(13) 0.6183(9) 0.243(12) Uani 0.50 1 d PDU C 2
H32C H 0.5829 0.3558 0.6057 0.291 Uiso 0.50 1 calc PR C 2
H32D H 0.5414 0.4190 0.6564 0.291 Uiso 0.50 1 calc PR C 2
C33A C 0.4547(12) 0.3971(17) 0.5578(9) 0.163(7) Uani 0.50 1 d PDU C 2
H33C H 0.4090 0.3379 0.5520 0.196 Uiso 0.50 1 calc PR C 2
H33D H 0.4706 0.3947 0.5162 0.196 Uiso 0.50 1 calc PR C 2
C34A C 0.4196(7) 0.5199(11) 0.5635(8) 0.137(5) Uani 0.50 1 d PDU C 2
H34C H 0.4208 0.5318 0.6110 0.165 Uiso 0.50 1 calc PR C 2
H34D H 0.4571 0.5805 0.5542 0.165 Uiso 0.50 1 calc PR C 2
C35A C 0.3293(8) 0.5385(15) 0.5148(7) 0.148(5) Uani 0.50 1 d PDU C 2
H35C H 0.3320 0.5954 0.4794 0.178 Uiso 0.50 1 calc PR C 2
H35D H 0.3093 0.4621 0.4914 0.178 Uiso 0.50 1 calc PR C 2
C36A C 0.2644(8) 0.5805(11) 0.5407(8) 0.131(5) Uani 0.50 1 d PDU C 2
H36C H 0.2094 0.5749 0.5024 0.158 Uiso 0.50 1 calc PR C 2
H36D H 0.2755 0.6660 0.5507 0.158 Uiso 0.50 1 calc PR C 2
C37A C 0.251(2) 0.5277(11) 0.6012(12) 0.270(19) Uani 0.50 1 d PD C 2
H37C H 0.2053 0.5737 0.6104 0.324 Uiso 0.50 1 calc PR C 2
H37D H 0.3037 0.5387 0.6410 0.324 Uiso 0.50 1 calc PR C 2
C38A C 0.2264(7) 0.3971(9) 0.5979(7) 0.109(5) Uani 0.50 1 d PD C 2
H38C H 0.1649 0.3893 0.5711 0.131 Uiso 0.50 1 calc PR C 2
H38D H 0.2583 0.3535 0.5732 0.131 Uiso 0.50 1 calc PR C 2
C39A C 0.2436(12) 0.3404(16) 0.6663(10) 0.227(13) Uani 0.50 1 d PDU C 2
H39C H 0.2535 0.4057 0.6998 0.272 Uiso 0.50 1 calc PR C 2
H39D H 0.1900 0.3011 0.6647 0.272 Uiso 0.50 1 calc PR C 2
C40A C 0.3109(10) 0.2556(16) 0.6951(8) 0.159(7) Uani 0.50 1 d PDU C 2
H40C H 0.2841 0.1853 0.7078 0.191 Uiso 0.50 1 calc PR C 2
H40D H 0.3493 0.2904 0.7384 0.191 Uiso 0.50 1 calc PR C 2
C41 C 0.2756(11) 0.830(2) 0.7385(10) 0.283(12) Uani 0.50 1 d PDU D -1
H41A H 0.2704 0.7429 0.7434 0.339 Uiso 0.50 1 calc PR D -1
C42 C 0.2900(11) 0.868(2) 0.6726(7) 0.239(14) Uani 0.50 1 d PDU D -1
H42A H 0.2978 0.9545 0.6711 0.286 Uiso 0.50 1 calc PR D -1
H42B H 0.3402 0.8271 0.6678 0.286 Uiso 0.50 1 calc PR D -1
C43 C 0.2084(12) 0.8280(16) 0.6182(9) 0.141(6) Uani 0.50 1 d PD D -1
H43A H 0.2113 0.8329 0.5716 0.169 Uiso 0.50 1 calc PR D -1
H43B H 0.1910 0.7473 0.6268 0.169 Uiso 0.50 1 calc PR D -1
C44 C 0.153(3) 0.923(3) 0.632(2) 0.39(4) Uani 0.50 1 d PD D -1
H44A H 0.1037 0.9396 0.5895 0.470 Uiso 0.50 1 calc PR D -1
H44B H 0.1858 0.9974 0.6462 0.470 Uiso 0.50 1 calc PR D -1
C45 C 0.1219(9) 0.8789(13) 0.6875(11) 0.123(7) Uani 0.50 1 d PD D -1
H45A H 0.0733 0.9258 0.6906 0.147 Uiso 0.50 1 calc PR D -1
H45B H 0.1067 0.7937 0.6823 0.147 Uiso 0.50 1 calc PR D -1
C46 C 0.2022(12) 0.902(2) 0.7463(9) 0.277(18) Uani 0.50 1 d PD D -1
H46A H 0.2164 0.9879 0.7467 0.333 Uiso 0.50 1 calc PR D -1
C47 C 0.1971(11) 0.8688(17) 0.8155(11) 0.31(3) Uani 0.50 1 d PD D -1
H47A H 0.1447 0.9014 0.8209 0.370 Uiso 0.50 1 calc PR D -1
H47B H 0.1977 0.7817 0.8214 0.370 Uiso 0.50 1 calc PR D -1
C48 C 0.2760(9) 0.925(2) 0.8660(9) 0.136(7) Uani 0.50 1 d PD D -1
H48A H 0.2776 1.0099 0.8549 0.164 Uiso 0.50 1 calc PR D -1
H48B H 0.2731 0.9191 0.9126 0.164 Uiso 0.50 1 calc PR D -1
C49 C 0.3568(9) 0.8657(19) 0.8651(9) 0.145(7) Uani 0.50 1 d PD D -1
H49A H 0.3572 0.7802 0.8760 0.174 Uiso 0.50 1 calc PR D -1
H49B H 0.4080 0.9038 0.8979 0.174 Uiso 0.50 1 calc PR D -1
C50 C 0.3527(15) 0.885(3) 0.7916(10) 0.254(15) Uani 0.50 1 d PDU D -1
H50A H 0.3527 0.9712 0.7829 0.305 Uiso 0.50 1 calc PR D -1
H50B H 0.4047 0.8510 0.7862 0.305 Uiso 0.50 1 calc PR D -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C17 1.389(5) . ?
O1 C18 1.425(6) . ?
O2 C28 1.386(5) . ?
O2 C27 1.416(5) . ?
O2 H27C 1.2641 . ?
O2 H28F 1.2734 . ?
O2A C27 1.382(6) . ?
O2A C28 1.419(7) . ?
O2A H27B 1.2342 . ?
O2A H28B 1.2688 . ?
C1 C6 1.414(5) . ?
C1 C2 1.425(4) . ?
C1 C1 1.435(6) 3_676 ?
C2 C3 1.416(4) . ?
C2 C7 1.423(5) . ?
C3 C4 1.387(5) . ?
C3 C9 1.495(4) . ?
C4 C5 1.392(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.414(4) . ?
C5 C19 1.482(5) . ?
C6 C8 1.432(4) . ?
C8 C7 1.351(4) 3_676 ?
C8 H8A 0.9500 . ?
C7 C8 1.351(4) 3_676 ?
C7 H7A 0.9500 . ?
C9 C14 1.406(5) . ?
C9 C10 1.416(5) . ?
C10 C11 1.386(5) . ?
C10 C15 1.510(5) . ?
C11 C12 1.381(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.385(5) . ?
C12 C17 1.507(5) . ?
C13 C14 1.396(5) . ?
C13 H13A 0.9500 . ?
C14 C16 1.494(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.406(5) . ?
C19 C20 1.412(5) . ?
C20 C21 1.388(5) . ?
C20 C26 1.503(5) . ?
C21 C22 1.389(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.388(5) . ?
C22 C27 1.496(5) . ?
C23 C24 1.381(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.516(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9599 . ?
C27 H27C 0.9601 . ?
C27 H27D 0.9600 . ?
C28 H28A 0.9599 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9601 . ?
C28 H28D 0.9600 . ?
C28 H28E 0.9600 . ?
C28 H28F 0.9600 . ?
C29 C30 1.336(8) . ?
C29 C40 1.520(9) . ?
C29 H29A 0.9500 . ?
C30 C31 1.509(10) . ?
C30 H30A 0.9500 . ?
C31 C32 1.506(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.506(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.534(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.533(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.509(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.511(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.516(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.519(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.494(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C29A C30A 1.369(10) . ?
C29A C40A 1.491(9) . ?
C29A H29B 0.9500 . ?
C30A C31A 1.563(10) . ?
C30A H30B 0.9500 . ?
C31A C32A 1.503(10) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A C33A 1.504(10) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C34A 1.525(10) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C35A 1.514(9) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A C36A 1.446(9) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A C37A 1.480(10) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A C38A 1.522(9) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A C39A 1.496(10) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A C40A 1.439(9) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41 C50 1.509(11) . ?
C41 C46 1.520(10) . ?
C41 C42 1.531(10) . ?
C41 H41A 1.0000 . ?
C42 C43 1.509(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.506(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.511(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.494(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.519(11) . ?
C46 H46A 1.0000 . ?
C47 C48 1.512(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.511(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.524(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O1 C18 110.0(4) . . ?
C28 O2 C27 115.4(4) . . ?
C28 O2 H27C 151.4 . . ?
C27 O2 H27C 41.5 . . ?
C28 O2 H28F 42.0 . . ?
C27 O2 H28F 151.2 . . ?
H27C O2 H28F 147.6 . . ?
C27 O2A C28 115.4(6) . . ?
C27 O2A H27B 42.6 . . ?
C28 O2A H27B 153.3 . . ?
C27 O2A H28B 151.9 . . ?
C28 O2A H28B 41.4 . . ?
H27B O2A H28B 149.6 . . ?
C6 C1 C2 120.5(3) . . ?
C6 C1 C1 120.8(4) . 3_676 ?
C2 C1 C1 118.7(4) . 3_676 ?
C3 C2 C7 121.5(3) . . ?
C3 C2 C1 119.0(3) . . ?
C7 C2 C1 119.5(3) . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 C9 119.8(3) . . ?
C2 C3 C9 121.1(3) . . ?
C3 C4 C5 123.0(3) . . ?
C3 C4 H4A 118.5 . . ?
C5 C4 H4A 118.5 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 C19 120.4(3) . . ?
C6 C5 C19 120.7(3) . . ?
C1 C6 C5 119.5(3) . . ?
C1 C6 C8 118.0(3) . . ?
C5 C6 C8 122.5(3) . . ?
C7 C8 C6 122.2(3) 3_676 . ?
C7 C8 H8A 118.9 3_676 . ?
C6 C8 H8A 118.9 . . ?
C8 C7 C2 120.9(3) 3_676 . ?
C8 C7 H7A 119.6 3_676 . ?
C2 C7 H7A 119.6 . . ?
C14 C9 C10 120.2(3) . . ?
C14 C9 C3 119.6(3) . . ?
C10 C9 C3 120.1(3) . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 C15 120.9(4) . . ?
C9 C10 C15 120.5(3) . . ?
C12 C11 C10 122.0(4) . . ?
C12 C11 H11A 119.0 . . ?
C10 C11 H11A 119.0 . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 C17 120.0(4) . . ?
C13 C12 C17 121.1(4) . . ?
C12 C13 C14 121.8(4) . . ?
C12 C13 H13A 119.1 . . ?
C14 C13 H13A 119.1 . . ?
C13 C14 C9 118.5(4) . . ?
C13 C14 C16 121.2(3) . . ?
C9 C14 C16 120.3(3) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C12 113.7(4) . . ?
O1 C17 H17A 108.8 . . ?
C12 C17 H17A 108.8 . . ?
O1 C17 H17B 108.8 . . ?
C12 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 119.5(3) . . ?
C24 C19 C5 120.9(3) . . ?
C20 C19 C5 119.6(3) . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 C26 120.8(3) . . ?
C19 C20 C26 120.4(3) . . ?
C20 C21 C22 122.4(4) . . ?
C20 C21 H21A 118.8 . . ?
C22 C21 H21A 118.8 . . ?
C23 C22 C21 117.7(4) . . ?
C23 C22 C27 121.3(4) . . ?
C21 C22 C27 121.0(4) . . ?
C24 C23 C22 122.3(4) . . ?
C24 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
C23 C24 C19 119.3(4) . . ?
C23 C24 C25 120.6(4) . . ?
C19 C24 C25 120.1(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2A C27 O2 51.0(4) . . ?
O2A C27 C22 113.8(5) . . ?
O2 C27 C22 113.8(4) . . ?
O2A C27 H27A 137.5 . . ?
O2 C27 H27A 108.8 . . ?
C22 C27 H27A 108.6 . . ?
O2A C27 H27B 60.4 . . ?
O2 C27 H27B 108.5 . . ?
C22 C27 H27B 109.2 . . ?
H27A C27 H27B 107.7 . . ?
O2A C27 H27C 109.1 . . ?
O2 C27 H27C 60.7 . . ?
C22 C27 H27C 108.1 . . ?
H27A C27 H27C 53.0 . . ?
H27B C27 H27C 142.1 . . ?
O2A C27 H27D 109.4 . . ?
O2 C27 H27D 137.4 . . ?
C22 C27 H27D 108.7 . . ?
H27A C27 H27D 56.9 . . ?
H27B C27 H27D 53.5 . . ?
H27C C27 H27D 107.5 . . ?
O2 C28 O2A 50.8(4) . . ?
O2 C28 H28A 110.0 . . ?
O2A C28 H28A 140.6 . . ?
O2 C28 H28B 108.8 . . ?
O2A C28 H28B 60.9 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.6 . . ?
O2A C28 H28C 109.6 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C28 H28D 136.5 . . ?
O2A C28 H28D 107.1 . . ?
H28A C28 H28D 60.4 . . ?
H28B C28 H28D 50.7 . . ?
H28C C28 H28D 113.5 . . ?
O2 C28 H28E 113.3 . . ?
O2A C28 H28E 109.8 . . ?
H28A C28 H28E 109.5 . . ?
H28B C28 H28E 105.5 . . ?
H28C C28 H28E 4.5 . . ?
H28D C28 H28E 109.5 . . ?
O2 C28 H28F 62.7 . . ?
O2A C28 H28F 111.4 . . ?
H28A C28 H28F 52.1 . . ?
H28B C28 H28F 144.4 . . ?
H28C C28 H28F 105.8 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C30 C29 C40 105.9(8) . . ?
C30 C29 H29A 127.1 . . ?
C40 C29 H29A 127.1 . . ?
C29 C30 C31 107.8(9) . . ?
C29 C30 H30A 126.1 . . ?
C31 C30 H30A 126.1 . . ?
C32 C31 C30 114(2) . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C31 101.3(9) . . ?
C33 C32 H32A 111.5 . . ?
C31 C32 H32A 111.5 . . ?
C33 C32 H32B 111.5 . . ?
C31 C32 H32B 111.5 . . ?
H32A C32 H32B 109.3 . . ?
C32 C33 C34 99.9(9) . . ?
C32 C33 H33A 111.8 . . ?
C34 C33 H33A 111.8 . . ?
C32 C33 H33B 111.8 . . ?
C34 C33 H33B 111.8 . . ?
H33A C33 H33B 109.5 . . ?
C35 C34 C33 98.6(9) . . ?
C35 C34 H34A 112.0 . . ?
C33 C34 H34A 112.0 . . ?
C35 C34 H34B 112.0 . . ?
C33 C34 H34B 112.0 . . ?
H34A C34 H34B 109.7 . . ?
C36 C35 C34 99.9(8) . . ?
C36 C35 H35A 111.8 . . ?
C34 C35 H35A 111.8 . . ?
C36 C35 H35B 111.8 . . ?
C34 C35 H35B 111.8 . . ?
H35A C35 H35B 109.5 . . ?
C35 C36 C37 100.6(8) . . ?
C35 C36 H36A 111.6 . . ?
C37 C36 H36A 111.6 . . ?
C35 C36 H36B 111.6 . . ?
C37 C36 H36B 111.7 . . ?
H36A C36 H36B 109.4 . . ?
C36 C37 C38 100.5(8) . . ?
C36 C37 H37A 111.7 . . ?
C38 C37 H37A 111.7 . . ?
C36 C37 H37B 111.7 . . ?
C38 C37 H37B 111.7 . . ?
H37A C37 H37B 109.4 . . ?
C37 C38 C39 99.8(8) . . ?
C37 C38 H38A 111.8 . . ?
C39 C38 H38A 111.8 . . ?
C37 C38 H38B 111.8 . . ?
C39 C38 H38B 111.8 . . ?
H38A C38 H38B 109.5 . . ?
C40 C39 C38 101.6(8) . . ?
C40 C39 H39A 111.4 . . ?
C38 C39 H39A 111.4 . . ?
C40 C39 H39B 111.4 . . ?
C38 C39 H39B 111.4 . . ?
H39A C39 H39B 109.3 . . ?
C39 C40 C29 100.1(15) . . ?
C39 C40 H40A 111.8 . . ?
C29 C40 H40A 111.8 . . ?
C39 C40 H40B 111.8 . . ?
C29 C40 H40B 111.8 . . ?
H40A C40 H40B 109.5 . . ?
C30A C29A C40A 114.1(13) . . ?
C30A C29A H29B 123.0 . . ?
C40A C29A H29B 123.0 . . ?
C29A C30A C31A 118.8(10) . . ?
C29A C30A H30B 120.6 . . ?
C31A C30A H30B 120.6 . . ?
C32A C31A C30A 112.8(9) . . ?
C32A C31A H31C 109.0 . . ?
C30A C31A H31C 109.0 . . ?
C32A C31A H31D 109.0 . . ?
C30A C31A H31D 109.0 . . ?
H31C C31A H31D 107.8 . . ?
C31A C32A C33A 102.6(15) . . ?
C31A C32A H32C 111.3 . . ?
C33A C32A H32C 111.3 . . ?
C31A C32A H32D 111.3 . . ?
C33A C32A H32D 111.3 . . ?
H32C C32A H32D 109.2 . . ?
C32A C33A C34A 114.4(10) . . ?
C32A C33A H33C 108.7 . . ?
C34A C33A H33C 108.7 . . ?
C32A C33A H33D 108.7 . . ?
C34A C33A H33D 108.7 . . ?
H33C C33A H33D 107.6 . . ?
C35A C34A C33A 113.3(9) . . ?
C35A C34A H34C 108.9 . . ?
C33A C34A H34C 108.9 . . ?
C35A C34A H34D 108.9 . . ?
C33A C34A H34D 108.9 . . ?
H34C C34A H34D 107.7 . . ?
C36A C35A C34A 119.7(9) . . ?
C36A C35A H35C 107.4 . . ?
C34A C35A H35C 107.4 . . ?
C36A C35A H35D 107.4 . . ?
C34A C35A H35D 107.4 . . ?
H35C C35A H35D 106.9 . . ?
C35A C36A C37A 122.8(9) . . ?
C35A C36A H36C 106.6 . . ?
C37A C36A H36C 106.6 . . ?
C35A C36A H36D 106.6 . . ?
C37A C36A H36D 106.6 . . ?
H36C C36A H36D 106.6 . . ?
C36A C37A C38A 117.9(10) . . ?
C36A C37A H37C 107.8 . . ?
C38A C37A H37C 107.8 . . ?
C36A C37A H37D 107.8 . . ?
C38A C37A H37D 107.8 . . ?
H37C C37A H37D 107.2 . . ?
C39A C38A C37A 114.2(9) . . ?
C39A C38A H38C 108.7 . . ?
C37A C38A H38C 108.7 . . ?
C39A C38A H38D 108.7 . . ?
C37A C38A H38D 108.7 . . ?
H38C C38A H38D 107.6 . . ?
C40A C39A C38A 123.2(9) . . ?
C40A C39A H39C 106.5 . . ?
C38A C39A H39C 106.5 . . ?
C40A C39A H39D 106.5 . . ?
C38A C39A H39D 106.5 . . ?
H39C C39A H39D 106.5 . . ?
C39A C40A C29A 123.3(8) . . ?
C39A C40A H40C 106.5 . . ?
C29A C40A H40C 106.5 . . ?
C39A C40A H40D 106.5 . . ?
C29A C40A H40D 106.5 . . ?
H40C C40A H40D 106.5 . . ?
C50 C41 C46 103(2) . . ?
C50 C41 C42 100.8(15) . . ?
C46 C41 C42 109.4(13) . . ?
C50 C41 H41A 114.1 . . ?
C46 C41 H41A 114.1 . . ?
C42 C41 H41A 114.1 . . ?
C43 C42 C41 102.2(17) . . ?
C43 C42 H42A 111.3 . . ?
C41 C42 H42A 111.3 . . ?
C43 C42 H42B 111.3 . . ?
C41 C42 H42B 111.3 . . ?
H42A C42 H42B 109.2 . . ?
C44 C43 C42 96(3) . . ?
C44 C43 H43A 112.5 . . ?
C42 C43 H43A 112.5 . . ?
C44 C43 H43B 112.5 . . ?
C42 C43 H43B 112.5 . . ?
H43A C43 H43B 110.1 . . ?
C43 C44 C45 107.6(18) . . ?
C43 C44 H44A 110.2 . . ?
C45 C44 H44A 110.2 . . ?
C43 C44 H44B 110.2 . . ?
C45 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C46 C45 C44 97(2) . . ?
C46 C45 H45A 112.3 . . ?
C44 C45 H45A 112.3 . . ?
C46 C45 H45B 112.3 . . ?
C44 C45 H45B 112.3 . . ?
H45A C45 H45B 109.9 . . ?
C45 C46 C47 114(2) . . ?
C45 C46 C41 110.6(13) . . ?
C47 C46 C41 106.5(13) . . ?
C45 C46 H46A 108.5 . . ?
C47 C46 H46A 108.5 . . ?
C41 C46 H46A 108.5 . . ?
C48 C47 C46 103.8(17) . . ?
C48 C47 H47A 111.0 . . ?
C46 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
C46 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C49 C48 C47 112.1(14) . . ?
C49 C48 H48A 109.2 . . ?
C47 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 C50 102.6(15) . . ?
C48 C49 H49A 111.3 . . ?
C50 C49 H49A 111.3 . . ?
C48 C49 H49B 111.3 . . ?
C50 C49 H49B 111.3 . . ?
H49A C49 H49B 109.2 . . ?
C41 C50 C49 114.3(18) . . ?
C41 C50 H50A 108.7 . . ?
C49 C50 H50A 108.7 . . ?
C41 C50 H50B 108.7 . . ?
C49 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?

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
C6 C1 C2 C3 -0.1(5) . . . . ?
C1 C1 C2 C3 179.6(4) 3_676 . . . ?
C6 C1 C2 C7 -179.8(3) . . . . ?
C1 C1 C2 C7 0.0(6) 3_676 . . . ?
C7 C2 C3 C4 179.2(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C7 C2 C3 C9 -1.4(5) . . . . ?
C1 C2 C3 C9 178.9(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C9 C3 C4 C5 -178.9(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C3 C4 C5 C19 -179.5(3) . . . . ?
C2 C1 C6 C5 0.8(5) . . . . ?
C1 C1 C6 C5 -179.0(4) 3_676 . . . ?
C2 C1 C6 C8 -179.8(3) . . . . ?
C1 C1 C6 C8 0.4(6) 3_676 . . . ?
C4 C5 C6 C1 -0.8(5) . . . . ?
C19 C5 C6 C1 178.9(3) . . . . ?
C4 C5 C6 C8 179.8(3) . . . . ?
C19 C5 C6 C8 -0.5(5) . . . . ?
C1 C6 C8 C7 -0.5(5) . . . 3_676 ?
C5 C6 C8 C7 178.9(3) . . . 3_676 ?
C3 C2 C7 C8 -179.6(3) . . . 3_676 ?
C1 C2 C7 C8 0.1(5) . . . 3_676 ?
C4 C3 C9 C14 88.4(4) . . . . ?
C2 C3 C9 C14 -91.0(4) . . . . ?
C4 C3 C9 C10 -91.2(4) . . . . ?
C2 C3 C9 C10 89.4(4) . . . . ?
C14 C9 C10 C11 -0.5(5) . . . . ?
C3 C9 C10 C11 179.1(3) . . . . ?
C14 C9 C10 C15 179.5(3) . . . . ?
C3 C9 C10 C15 -0.9(5) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C15 C10 C11 C12 179.2(3) . . . . ?
C10 C11 C12 C13 0.9(5) . . . . ?
C10 C11 C12 C17 -177.1(3) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C17 C12 C13 C14 178.3(4) . . . . ?
C12 C13 C14 C9 -1.6(5) . . . . ?
C12 C13 C14 C16 179.2(3) . . . . ?
C10 C9 C14 C13 1.6(5) . . . . ?
C3 C9 C14 C13 -178.0(3) . . . . ?
C10 C9 C14 C16 -179.1(3) . . . . ?
C3 C9 C14 C16 1.3(5) . . . . ?
C18 O1 C17 C12 73.2(5) . . . . ?
C11 C12 C17 O1 -118.8(4) . . . . ?
C13 C12 C17 O1 63.3(5) . . . . ?
C4 C5 C19 C24 -82.6(4) . . . . ?
C6 C5 C19 C24 97.8(4) . . . . ?
C4 C5 C19 C20 97.5(4) . . . . ?
C6 C5 C19 C20 -82.2(4) . . . . ?
C24 C19 C20 C21 -0.5(4) . . . . ?
C5 C19 C20 C21 179.5(3) . . . . ?
C24 C19 C20 C26 -179.5(3) . . . . ?
C5 C19 C20 C26 0.4(4) . . . . ?
C19 C20 C21 C22 -0.5(5) . . . . ?
C26 C20 C21 C22 178.6(3) . . . . ?
C20 C21 C22 C23 1.3(5) . . . . ?
C20 C21 C22 C27 -179.1(3) . . . . ?
C21 C22 C23 C24 -1.1(5) . . . . ?
C27 C22 C23 C24 179.2(3) . . . . ?
C22 C23 C24 C19 0.2(5) . . . . ?
C22 C23 C24 C25 -179.2(3) . . . . ?
C20 C19 C24 C23 0.6(5) . . . . ?
C5 C19 C24 C23 -179.3(3) . . . . ?
C20 C19 C24 C25 180.0(3) . . . . ?
C5 C19 C24 C25 0.1(5) . . . . ?
C28 O2A C27 O2 -40.6(6) . . . . ?
C28 O2A C27 C22 61.6(10) . . . . ?
C28 O2 C27 O2A 41.8(5) . . . . ?
C28 O2 C27 C22 -60.4(6) . . . . ?
C23 C22 C27 O2A -127.7(6) . . . . ?
C21 C22 C27 O2A 52.6(6) . . . . ?
C23 C22 C27 O2 -71.6(5) . . . . ?
C21 C22 C27 O2 108.8(5) . . . . ?
C27 O2 C28 O2A -40.6(5) . . . . ?
C27 O2A C28 O2 41.8(6) . . . . ?
C40 C29 C30 C31 -176.2(16) . . . . ?
C29 C30 C31 C32 -107(3) . . . . ?
C30 C31 C32 C33 -63(2) . . . . ?
C31 C32 C33 C34 141(2) . . . . ?
C32 C33 C34 C35 -132.9(17) . . . . ?
C33 C34 C35 C36 110.5(15) . . . . ?
C34 C35 C36 C37 -67.9(16) . . . . ?
C35 C36 C37 C38 -115.3(17) . . . . ?
C36 C37 C38 C39 -134.9(17) . . . . ?
C37 C38 C39 C40 -95.0(15) . . . . ?
C38 C39 C40 C29 83.8(13) . . . . ?
C30 C29 C40 C39 -88(3) . . . . ?
C40A C29A C30A C31A -162.0(11) . . . . ?
C29A C30A C31A C32A 116.4(15) . . . . ?
C30A C31A C32A C33A -83.3(14) . . . . ?
C31A C32A C33A C34A 128.2(19) . . . . ?
C32A C33A C34A C35A -162.0(14) . . . . ?
C33A C34A C35A C36A 127.7(17) . . . . ?
C34A C35A C36A C37A -48(2) . . . . ?
C35A C36A C37A C38A -61(3) . . . . ?
C36A C37A C38A C39A 159.4(17) . . . . ?
C37A C38A C39A C40A -108(2) . . . . ?
C38A C39A C40A C29A -4(3) . . . . ?
C30A C29A C40A C39A 108(2) . . . . ?
C50 C41 C42 C43 -173.1(17) . . . . ?
C46 C41 C42 C43 -65(2) . . . . ?
C41 C42 C43 C44 72.7(19) . . . . ?
C42 C43 C44 C45 -87(4) . . . . ?
C43 C44 C45 C46 78(3) . . . . ?
C44 C45 C46 C47 179.3(17) . . . . ?
C44 C45 C46 C41 -60.7(19) . . . . ?
C50 C41 C46 C45 167(2) . . . . ?
C42 C41 C46 C45 61(3) . . . . ?
C50 C41 C46 C47 -68(2) . . . . ?
C42 C41 C46 C47 -174.7(19) . . . . ?
C45 C46 C47 C48 -167.5(17) . . . . ?
C41 C46 C47 C48 70(2) . . . . ?
C46 C47 C48 C49 -68(2) . . . . ?
C47 C48 C49 C50 60(3) . . . . ?
C46 C41 C50 C49 66(2) . . . . ?
C42 C41 C50 C49 179(2) . . . . ?
C48 C49 C50 C41 -60(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.061
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TPMM_CD_DEC
_database_code_depnum_ccdc_archive 'CCDC 1045055'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 tetraarylpyrene 
;
_chemical_name_common            tetraarylpyrene
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H61 O2'
_chemical_formula_weight         633.94

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/n
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_Int_Tables_number      ?

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

_cell_length_a                   17.096(4)
_cell_length_b                   11.004(2)
_cell_length_c                   21.653(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.790(4)
_cell_angle_gamma                90.00
_cell_volume                     3808.4(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2390
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      19.69

_exptl_crystal_description       blacks
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18819
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6593
_reflns_number_gt                2797
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_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    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 To model the disorder of both the guest and host molecules the following 
 restrains were included in the refinement
 dfix 1.33 0.01 c29 c30
 DFIX 1.52 0.01 c30 c31 c31 c32 c32 c33 c33 c34 c34 c35 c35 c36 =
                 C36 C37 C37 C38 C38 C39 C39 C40 C40 C29
 sadi 0.01 c32 c34 c34 c36 c36 c38 c38 c40 c31 c33 c33 c35 c35 c37 c37 c39
 sadi 0.01 c29 c39 c29 c31 c30 c40 c30 c32
 DFIX 1.51 0.01 c41 c42 c42 c43 c43 c44 c44 c45 c45 c46 c46 c47 =
                C47 C48 C48 C49 C49 C50 C50 C41
 sadi c41 c43 c43 c45 c45 c47 c47 c49 c49 c41 c42 c44 c44 c46 c46 c48 =
         C48 C50 C50 C42
 simu c41 > c50
 dfix  1.33 0.01 c29a c30a
 dfix 1.52 0.01  c30a c31a c31a c32a c32a c33a c33a c34a c34a c35a =
              C35A C36A C36A C37A C37A C38A C38A C39A C39A C40A C40A C29A
 sadi  0.01 c31a c33a c32a c34a c34a c36a c36a c38a c38a c40a  c33a c35a =
           C35A C37A
 SADI  0.01 C29A C39A C29A C31A C30A C32A C30A C40A
 SIMU 0.06 c29a > c40a
 simu 0.06 c29 > c40
 isor 0.02 c30
 dfix 1.41 0.007 c27 o2 c27 o2a c28 o2 c28 o2a
;

_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)+(0.1495P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6593
_refine_ls_number_parameters     588
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.0986
_refine_ls_wR_factor_ref         0.3125
_refine_ls_wR_factor_gt          0.2617
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.135
_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
O1 O 0.5321(2) -0.2052(4) 0.5411(3) 0.1784(16) Uani 1 1 d . . .
O2 O 0.0406(5) 0.3961(12) 0.8649(5) 0.184(7) Uani 0.432(17) 1 d PD A 1
O2A O 0.0509(4) 0.4829(7) 0.8455(5) 0.160(4) Uani 0.568(17) 1 d PD A 2
C1 C 0.18880(18) -0.0179(3) 0.5798(2) 0.0935(12) Uani 1 1 d . . .
C2 C 0.18689(18) 0.0561(4) 0.6305(2) 0.1029(14) Uani 1 1 d . . .
H2 H 0.2381 0.0720 0.6657 0.123 Uiso 1 1 calc R . .
C3 C 0.11306(18) 0.1097(3) 0.6331(2) 0.0964(12) Uani 1 1 d . . .
C4 C 0.03773(18) 0.0882(3) 0.5799(2) 0.0938(12) Uani 1 1 d . . .
C5 C 0.03807(17) 0.0122(3) 0.5276(2) 0.0929(12) Uani 1 1 d . . .
C6 C 0.11396(17) -0.0418(3) 0.5267(2) 0.0956(12) Uani 1 1 d . . .
C7 C 0.11167(19) -0.1169(3) 0.4726(2) 0.0980(12) Uani 1 1 d . . .
H7 H 0.1623 -0.1518 0.4722 0.118 Uiso 1 1 calc R . .
C8 C -0.04034(18) 0.1402(3) 0.5778(2) 0.0991(12) Uani 1 1 d . . .
H8 H -0.0414 0.1918 0.6126 0.119 Uiso 1 1 calc R . .
C9 C 0.27051(17) -0.0683(3) 0.58191(18) 0.0908(11) Uani 1 1 d . . .
C10 C 0.3193(2) -0.0060(4) 0.5527(2) 0.1169(15) Uani 1 1 d . . .
C11 C 0.3964(2) -0.0525(5) 0.5566(2) 0.1216(15) Uani 1 1 d . . .
H11 H 0.4302 -0.0078 0.5380 0.146 Uiso 1 1 calc R . .
C12 C 0.4252(2) -0.1637(4) 0.5872(2) 0.1130(13) Uani 1 1 d . . .
C13 C 0.3751(2) -0.2247(4) 0.61559(19) 0.0986(12) Uani 1 1 d . . .
H13 H 0.3945 -0.2997 0.6374 0.118 Uiso 1 1 calc R . .
C14 C 0.29806(18) -0.1810(3) 0.61347(18) 0.0879(10) Uani 1 1 d . . .
C15 C 0.2469(2) -0.2497(3) 0.6456(2) 0.1033(12) Uani 1 1 d . . .
H15A H 0.1926 -0.2706 0.6123 0.155 Uiso 1 1 calc R . .
H15B H 0.2383 -0.1991 0.6799 0.155 Uiso 1 1 calc R . .
H15C H 0.2764 -0.3243 0.6656 0.155 Uiso 1 1 calc R . .
C16 C 0.2896(2) 0.1146(5) 0.5183(3) 0.161(2) Uani 1 1 d . . .
H16A H 0.3300 0.1438 0.4989 0.241 Uiso 1 1 calc R . .
H16B H 0.2848 0.1741 0.5504 0.241 Uiso 1 1 calc R . .
H16C H 0.2349 0.1037 0.4833 0.241 Uiso 1 1 calc R . .
C17 C 0.5113(3) -0.2206(7) 0.5965(3) 0.168(3) Uani 1 1 d . . .
H17A H 0.5547 -0.1823 0.6349 0.201 Uiso 1 1 calc R . .
H17B H 0.5099 -0.3085 0.6059 0.201 Uiso 1 1 calc R . .
C18 C 0.4872(4) -0.2948(9) 0.4966(5) 0.252(5) Uani 1 1 d . . .
H18A H 0.5068 -0.3753 0.5149 0.377 Uiso 1 1 calc R . .
H18B H 0.4960 -0.2848 0.4546 0.377 Uiso 1 1 calc R . .
H18C H 0.4275 -0.2869 0.4893 0.377 Uiso 1 1 calc R . .
C19 C 0.11453(17) 0.1838(3) 0.6912(3) 0.0973(13) Uani 1 1 d . . .
C20 C 0.09896(18) 0.1303(3) 0.7433(3) 0.0969(12) Uani 1 1 d . . .
C21 C 0.0992(2) 0.2015(4) 0.7975(3) 0.1083(13) Uani 1 1 d . . .
H21 H 0.0881 0.1638 0.8330 0.130 Uiso 1 1 calc R . .
C22 C 0.1149(2) 0.3233(4) 0.8001(3) 0.1180(16) Uani 1 1 d . A .
C23 C 0.1316(2) 0.3773(4) 0.7489(4) 0.1266(19) Uani 1 1 d . . .
H23 H 0.1433 0.4619 0.7508 0.152 Uiso 1 1 calc R . .
C24 C 0.1320(2) 0.3111(4) 0.6941(3) 0.1226(17) Uani 1 1 d . . .
C25 C 0.1503(3) 0.3668(4) 0.6370(3) 0.148(2) Uani 1 1 d . . .
H25A H 0.1650 0.4526 0.6464 0.222 Uiso 1 1 calc R . .
H25B H 0.1007 0.3602 0.5967 0.222 Uiso 1 1 calc R . .
H25C H 0.1971 0.3237 0.6308 0.222 Uiso 1 1 calc R . .
C26 C 0.0813(2) -0.0037(3) 0.7430(2) 0.1088(13) Uani 1 1 d . . .
H26A H 0.0297 -0.0226 0.7060 0.163 Uiso 1 1 calc R . .
H26B H 0.0747 -0.0263 0.7846 0.163 Uiso 1 1 calc R . .
H26C H 0.1279 -0.0493 0.7380 0.163 Uiso 1 1 calc R . .
C27 C 0.1158(3) 0.4029(5) 0.8558(4) 0.164(2) Uani 1 1 d D . .
H27A H 0.1598 0.3771 0.8953 0.197 Uiso 0.432(17) 1 d PR A .
H27B H 0.1266 0.4856 0.8471 0.197 Uiso 0.432(17) 1 d PR . .
H27C H 0.1174 0.3508 0.8918 0.197 Uiso 0.568(17) 1 d PR . .
H27D H 0.1670 0.4487 0.8699 0.197 Uiso 0.568(17) 1 d PR . .
C28 C -0.0312(4) 0.4415(6) 0.8158(5) 0.218(3) Uani 1 1 d D . .
H28A H -0.0788 0.4302 0.8288 0.326 Uiso 0.432(17) 1 d PR A .
H28B H -0.0237 0.5266 0.8098 0.326 Uiso 0.432(17) 1 d PR . .
H28C H -0.0401 0.3993 0.7751 0.326 Uiso 0.432(17) 1 d PR . .
H28D H -0.0692 0.5077 0.8118 0.326 Uiso 0.568(17) 1 d PR . .
H28E H -0.0388 0.4099 0.7727 0.326 Uiso 0.568(17) 1 d PR . .
H28F H -0.0420 0.3785 0.8424 0.326 Uiso 0.568(17) 1 d PR . .
C29 C -0.1563(8) -0.4361(12) 0.5280(7) 0.166(6) Uani 0.450(9) 1 d PDU B 1
H29A H -0.1819 -0.3586 0.5168 0.200 Uiso 0.450(9) 1 calc PR B 1
C30 C -0.0737(8) -0.4431(14) 0.5653(8) 0.217(10) Uani 0.450(9) 1 d PDU B 1
H30A H -0.0512 -0.5152 0.5892 0.261 Uiso 0.450(9) 1 calc PR B 1
C31 C -0.0179(9) -0.3349(16) 0.5685(7) 0.145(6) Uani 0.450(9) 1 d PDU B 1
H31A H 0.0351 -0.3638 0.5648 0.174 Uiso 0.450(9) 1 calc PR B 1
H31B H -0.0456 -0.2813 0.5303 0.174 Uiso 0.450(9) 1 calc PR B 1
C32 C 0.0016(7) -0.2637(14) 0.6299(7) 0.137(6) Uani 0.450(9) 1 d PDU B 1
H32A H -0.0085 -0.1772 0.6171 0.164 Uiso 0.450(9) 1 calc PR B 1
H32B H 0.0623 -0.2724 0.6548 0.164 Uiso 0.450(9) 1 calc PR B 1
C33 C -0.0433(9) -0.291(2) 0.6770(7) 0.231(12) Uani 0.450(9) 1 d PDU B 1
H33A H -0.0087 -0.2596 0.7212 0.277 Uiso 0.450(9) 1 calc PR B 1
H33B H -0.0473 -0.3799 0.6807 0.277 Uiso 0.450(9) 1 calc PR B 1
C34 C -0.1310(8) -0.2372(12) 0.6586(9) 0.163(6) Uani 0.450(9) 1 d PDU B 1
H34A H -0.1605 -0.2472 0.6105 0.195 Uiso 0.450(9) 1 calc PR B 1
H34B H -0.1260 -0.1490 0.6682 0.195 Uiso 0.450(9) 1 calc PR B 1
C35 C -0.1843(9) -0.2947(19) 0.6948(8) 0.207(10) Uani 0.450(9) 1 d PDU B 1
H35A H -0.1572 -0.3710 0.7160 0.248 Uiso 0.450(9) 1 calc PR B 1
H35B H -0.1855 -0.2388 0.7303 0.248 Uiso 0.450(9) 1 calc PR B 1
C36 C -0.2741(8) -0.3227(15) 0.6503(9) 0.245(10) Uani 0.450(9) 1 d PDU B 1
H36A H -0.3025 -0.3648 0.6768 0.293 Uiso 0.450(9) 1 calc PR B 1
H36B H -0.3038 -0.2450 0.6349 0.293 Uiso 0.450(9) 1 calc PR B 1
C37 C -0.2822(10) -0.4006(14) 0.5901(7) 0.215(12) Uani 0.450(9) 1 d PDU B 1
H37A H -0.3412 -0.3978 0.5596 0.258 Uiso 0.450(9) 1 calc PR B 1
H37B H -0.2476 -0.3637 0.5669 0.258 Uiso 0.450(9) 1 calc PR B 1
C38 C -0.2570(15) -0.5323(13) 0.6041(9) 0.244(11) Uani 0.450(9) 1 d PDU B 1
H38A H -0.2058 -0.5352 0.6442 0.292 Uiso 0.450(9) 1 calc PR B 1
H38B H -0.3017 -0.5745 0.6148 0.292 Uiso 0.450(9) 1 calc PR B 1
C39 C -0.2405(9) -0.6029(11) 0.5511(10) 0.150(6) Uani 0.450(9) 1 d PDU B 1
H39A H -0.2015 -0.6692 0.5734 0.180 Uiso 0.450(9) 1 calc PR B 1
H39B H -0.2940 -0.6421 0.5245 0.180 Uiso 0.450(9) 1 calc PR B 1
C40 C -0.2073(12) -0.5472(17) 0.5046(7) 0.222(11) Uani 0.450(9) 1 d PDU B 1
H40A H -0.2548 -0.5267 0.4639 0.266 Uiso 0.450(9) 1 calc PR B 1
H40B H -0.1725 -0.6081 0.4926 0.266 Uiso 0.450(9) 1 calc PR B 1
C29A C -0.2433(18) -0.468(2) 0.5379(11) 0.42(2) Uani 0.550(9) 1 d PDU B 2
H29C H -0.2468 -0.3908 0.5171 0.506 Uiso 0.550(9) 1 calc PR B 2
C30A C -0.1863(11) -0.5531(15) 0.5478(11) 0.344(17) Uani 0.550(9) 1 d PDU B 2
H30C H -0.1714 -0.6160 0.5800 0.412 Uiso 0.550(9) 1 calc PR B 2
C31A C -0.1507(14) -0.525(2) 0.4948(10) 0.43(2) Uani 0.550(9) 1 d PDU B 2
H31C H -0.1851 -0.4670 0.4614 0.521 Uiso 0.550(9) 1 calc PR B 2
H31D H -0.1398 -0.5993 0.4730 0.521 Uiso 0.550(9) 1 calc PR B 2
C32A C -0.0720(10) -0.4692(12) 0.5428(7) 0.185(7) Uani 0.550(9) 1 d PDU B 2
H32C H -0.0242 -0.5085 0.5350 0.222 Uiso 0.550(9) 1 calc PR B 2
H32D H -0.0687 -0.4936 0.5877 0.222 Uiso 0.550(9) 1 calc PR B 2
C33A C -0.0566(15) -0.3331(14) 0.5448(7) 0.283(13) Uani 0.550(9) 1 d PDU B 2
H33C H -0.0107 -0.3203 0.5277 0.340 Uiso 0.550(9) 1 calc PR B 2
H33D H -0.1073 -0.2965 0.5121 0.340 Uiso 0.550(9) 1 calc PR B 2
C34A C -0.0358(13) -0.2585(11) 0.6057(6) 0.262(13) Uani 0.550(9) 1 d PDU B 2
H34C H -0.0846 -0.2050 0.5994 0.314 Uiso 0.550(9) 1 calc PR B 2
H34D H 0.0110 -0.2048 0.6065 0.314 Uiso 0.550(9) 1 calc PR B 2
C35A C -0.0121(12) -0.3119(16) 0.6748(7) 0.278(14) Uani 0.550(9) 1 d PDU B 2
H35C H 0.0465 -0.2879 0.6998 0.334 Uiso 0.550(9) 1 calc PR B 2
H35D H -0.0127 -0.4014 0.6704 0.334 Uiso 0.550(9) 1 calc PR B 2
C36A C -0.0639(12) -0.280(2) 0.7173(7) 0.280(13) Uani 0.550(9) 1 d PDU B 2
H36C H -0.0406 -0.3269 0.7587 0.336 Uiso 0.550(9) 1 calc PR B 2
H36D H -0.0534 -0.1930 0.7294 0.336 Uiso 0.550(9) 1 calc PR B 2
C37A C -0.1577(12) -0.2979(15) 0.6920(14) 0.302(15) Uani 0.550(9) 1 d PDU B 2
H37C H -0.1808 -0.2499 0.6508 0.362 Uiso 0.550(9) 1 calc PR B 2
H37D H -0.1785 -0.2597 0.7246 0.362 Uiso 0.550(9) 1 calc PR B 2
C38A C -0.1971(10) -0.4230(13) 0.6773(6) 0.190(6) Uani 0.550(9) 1 d PDU B 2
H38C H -0.1581 -0.4769 0.6656 0.228 Uiso 0.550(9) 1 calc PR B 2
H38D H -0.2019 -0.4551 0.7185 0.228 Uiso 0.550(9) 1 calc PR B 2
C39A C -0.2815(10) -0.433(2) 0.6235(11) 0.254(11) Uani 0.550(9) 1 d PDU B 2
H39C H -0.3222 -0.4474 0.6458 0.305 Uiso 0.550(9) 1 calc PR B 2
H39D H -0.2943 -0.3520 0.6027 0.305 Uiso 0.550(9) 1 calc PR B 2
C40A C -0.3017(11) -0.5234(19) 0.5683(12) 0.348(19) Uani 0.550(9) 1 d PDU B 2
H40C H -0.3610 -0.5203 0.5386 0.417 Uiso 0.550(9) 1 calc PR B 2
H40D H -0.2859 -0.6075 0.5839 0.417 Uiso 0.550(9) 1 calc PR B 2
C41 C 0.8192(11) 0.115(3) 0.6881(10) 0.332(13) Uani 0.50 1 d PDU C -1
H41A H 0.8642 0.1128 0.6693 0.398 Uiso 0.50 1 calc PR C -1
H41B H 0.8006 0.2009 0.6850 0.398 Uiso 0.50 1 calc PR C -1
C42 C 0.7466(9) 0.047(2) 0.6391(10) 0.298(11) Uani 0.50 1 d PDU C -1
H42A H 0.7603 0.0410 0.5985 0.358 Uiso 0.50 1 calc PR C -1
H42B H 0.7510 -0.0369 0.6568 0.358 Uiso 0.50 1 calc PR C -1
C43 C 0.6546(9) 0.076(2) 0.6155(7) 0.263(9) Uani 0.50 1 d PDU C -1
H43A H 0.6472 0.1450 0.5843 0.315 Uiso 0.50 1 calc PR C -1
H43B H 0.6264 0.0059 0.5883 0.315 Uiso 0.50 1 calc PR C -1
C44 C 0.6024(8) 0.1079(18) 0.6558(8) 0.240(9) Uani 0.50 1 d PDU C -1
H44A H 0.5437 0.0955 0.6263 0.288 Uiso 0.50 1 calc PR C -1
H44B H 0.6093 0.1966 0.6638 0.288 Uiso 0.50 1 calc PR C -1
C45 C 0.6093(11) 0.0522(16) 0.7213(7) 0.202(7) Uani 0.50 1 d PDU C -1
H45A H 0.5569 0.0060 0.7131 0.242 Uiso 0.50 1 calc PR C -1
H45B H 0.6547 -0.0088 0.7314 0.242 Uiso 0.50 1 calc PR C -1
C46 C 0.6244(9) 0.1220(17) 0.7845(8) 0.200(6) Uani 0.50 1 d PDU C -1
H46A H 0.5884 0.1949 0.7711 0.240 Uiso 0.50 1 calc PR C -1
H46B H 0.5992 0.0714 0.8103 0.240 Uiso 0.50 1 calc PR C -1
C47 C 0.7045(12) 0.167(2) 0.8339(11) 0.261(10) Uani 0.50 1 d PDU C -1
H47A H 0.6932 0.1712 0.8757 0.314 Uiso 0.50 1 calc PR C -1
H47B H 0.7076 0.2530 0.8210 0.314 Uiso 0.50 1 calc PR C -1
C48 C 0.7930(13) 0.123(3) 0.8548(11) 0.348(16) Uani 0.50 1 d PDU C -1
H48A H 0.7895 0.0338 0.8568 0.418 Uiso 0.50 1 calc PR C -1
H48B H 0.8200 0.1510 0.9010 0.418 Uiso 0.50 1 calc PR C -1
C49 C 0.8564(12) 0.148(3) 0.8219(11) 0.354(18) Uani 0.50 1 d PDU C -1
H49A H 0.8532 0.2368 0.8134 0.425 Uiso 0.50 1 calc PR C -1
H49B H 0.9117 0.1338 0.8567 0.425 Uiso 0.50 1 calc PR C -1
C50 C 0.8622(11) 0.092(3) 0.7607(11) 0.323(14) Uani 0.50 1 d PDU C -1
H50A H 0.8515 0.0043 0.7656 0.388 Uiso 0.50 1 calc PR C -1
H50B H 0.9224 0.0970 0.7674 0.388 Uiso 0.50 1 calc PR C -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C17 1.377(6) . ?
O1 C18 1.401(8) . ?
O2 C27 1.370(7) . ?
O2 C28 1.400(7) . ?
O2 H27C 1.3295 . ?
O2 H28F 1.3343 . ?
O2A C27 1.372(6) . ?
O2A C28 1.397(6) . ?
O2A H27B 1.2820 . ?
O2A H28B 1.3254 . ?
C1 C2 1.377(5) . ?
C1 C6 1.408(5) . ?
C1 C9 1.488(5) . ?
C2 C3 1.412(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(5) . ?
C3 C19 1.491(6) . ?
C4 C5 1.408(5) . ?
C4 C8 1.438(5) . ?
C5 C6 1.434(5) . ?
C5 C5 1.447(7) 3_556 ?
C6 C7 1.423(5) . ?
C7 C8 1.341(5) 3_556 ?
C7 H7 0.9500 . ?
C8 C7 1.341(5) 3_556 ?
C8 H8 0.9500 . ?
C9 C10 1.393(5) . ?
C9 C14 1.414(4) . ?
C10 C11 1.388(5) . ?
C10 C16 1.518(5) . ?
C11 C12 1.396(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(5) . ?
C12 C17 1.545(6) . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.501(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.380(6) . ?
C19 C24 1.429(6) . ?
C20 C21 1.410(6) . ?
C20 C26 1.504(5) . ?
C21 C22 1.365(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(7) . ?
C22 C27 1.486(7) . ?
C23 C24 1.393(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.509(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9599 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 H27D 0.9600 . ?
C28 H28A 0.9599 . ?
C28 H28B 0.9601 . ?
C28 H28C 0.9600 . ?
C28 H28D 0.9600 . ?
C28 H28E 0.9601 . ?
C28 H28F 0.9598 . ?
C29 C30 1.358(10) . ?
C29 C40 1.482(10) . ?
C29 H29A 0.9500 . ?
C30 C31 1.512(10) . ?
C30 H30A 0.9500 . ?
C31 C32 1.474(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.509(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.526(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.533(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.527(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.524(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.512(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.493(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.456(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C29A C30A 1.317(10) . ?
C29A C40A 1.506(10) . ?
C29A H29C 0.9500 . ?
C30A C31A 1.509(11) . ?
C30A H30C 0.9500 . ?
C31A C32A 1.511(10) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A C33A 1.519(9) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C34A 1.485(9) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C35A 1.522(10) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A C36A 1.527(10) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A C37A 1.512(10) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A C38A 1.516(10) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A C39A 1.502(10) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A C40A 1.498(10) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41 C50 1.504(10) . ?
C41 C42 1.516(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.506(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.494(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.511(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.511(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.492(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.498(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.518(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.498(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O1 C18 105.4(6) . . ?
C27 O2 C28 119.1(8) . . ?
C27 O2 H27C 41.6 . . ?
C28 O2 H27C 158.4 . . ?
C27 O2 H28F 151.8 . . ?
C28 O2 H28F 41.0 . . ?
H27C O2 H28F 149.1 . . ?
C27 O2A C28 119.2(6) . . ?
C27 O2A H27B 42.2 . . ?
C28 O2A H27B 149.2 . . ?
C27 O2A H28B 152.1 . . ?
C28 O2A H28B 41.2 . . ?
H27B O2A H28B 139.5 . . ?
C2 C1 C6 119.3(3) . . ?
C2 C1 C9 118.9(3) . . ?
C6 C1 C9 121.8(4) . . ?
C1 C2 C3 123.6(3) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
C4 C3 C2 117.8(4) . . ?
C4 C3 C19 121.2(3) . . ?
C2 C3 C19 120.9(3) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 C8 118.6(3) . . ?
C3 C4 C8 121.8(4) . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 C5 121.0(4) . 3_556 ?
C6 C5 C5 117.7(6) . 3_556 ?
C1 C6 C7 122.1(3) . . ?
C1 C6 C5 118.4(5) . . ?
C7 C6 C5 119.5(3) . . ?
C8 C7 C6 122.1(3) 3_556 . ?
C8 C7 H7 118.9 3_556 . ?
C6 C7 H7 118.9 . . ?
C7 C8 C4 121.0(4) 3_556 . ?
C7 C8 H8 119.5 3_556 . ?
C4 C8 H8 119.5 . . ?
C10 C9 C14 120.1(3) . . ?
C10 C9 C1 120.6(3) . . ?
C14 C9 C1 119.3(3) . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 C16 119.8(4) . . ?
C9 C10 C16 120.2(4) . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 117.7(3) . . ?
C13 C12 C17 117.0(4) . . ?
C11 C12 C17 125.2(4) . . ?
C14 C13 C12 122.9(4) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C13 C14 C9 118.0(3) . . ?
C13 C14 C15 120.8(3) . . ?
C9 C14 C15 121.1(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C12 111.4(4) . . ?
O1 C17 H17A 109.3 . . ?
C12 C17 H17A 109.3 . . ?
O1 C17 H17B 109.3 . . ?
C12 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 118.7(5) . . ?
C20 C19 C3 120.4(4) . . ?
C24 C19 C3 121.0(5) . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 C26 120.7(4) . . ?
C21 C20 C26 119.3(5) . . ?
C22 C21 C20 121.4(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 119.1(5) . . ?
C21 C22 C27 123.8(6) . . ?
C23 C22 C27 117.1(5) . . ?
C22 C23 C24 121.7(5) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C19 119.1(5) . . ?
C23 C24 C25 123.3(5) . . ?
C19 C24 C25 117.6(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 O2A 46.5(5) . . ?
O2 C27 C22 110.2(7) . . ?
O2A C27 C22 118.2(5) . . ?
O2 C27 H27A 109.4 . . ?
O2A C27 H27A 131.7 . . ?
C22 C27 H27A 109.3 . . ?
O2 C27 H27B 109.5 . . ?
O2A C27 H27B 63.9 . . ?
C22 C27 H27B 110.3 . . ?
H27A C27 H27B 108.1 . . ?
O2 C27 H27C 66.9 . . ?
O2A C27 H27C 107.6 . . ?
C22 C27 H27C 107.2 . . ?
H27A C27 H27C 46.5 . . ?
H27B C27 H27C 140.6 . . ?
O2 C27 H27D 141.1 . . ?
O2A C27 H27D 107.9 . . ?
C22 C27 H27D 108.2 . . ?
H27A C27 H27D 62.3 . . ?
H27B C27 H27D 49.4 . . ?
H27C C27 H27D 107.2 . . ?
O2A C28 O2 45.5(5) . . ?
O2A C28 H28A 136.5 . . ?
O2 C28 H28A 109.8 . . ?
O2A C28 H28B 65.4 . . ?
O2 C28 H28B 109.1 . . ?
H28A C28 H28B 109.5 . . ?
O2A C28 H28C 112.7 . . ?
O2 C28 H28C 109.6 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2A C28 H28D 109.4 . . ?
O2 C28 H28D 136.3 . . ?
H28A C28 H28D 60.4 . . ?
H28B C28 H28D 50.6 . . ?
H28C C28 H28D 113.8 . . ?
O2A C28 H28E 109.5 . . ?
O2 C28 H28E 112.9 . . ?
H28A C28 H28E 113.7 . . ?
H28B C28 H28E 101.6 . . ?
H28C C28 H28E 7.9 . . ?
H28D C28 H28E 109.5 . . ?
O2A C28 H28F 109.6 . . ?
O2 C28 H28F 65.8 . . ?
H28A C28 H28F 50.7 . . ?
H28B C28 H28F 148.0 . . ?
H28C C28 H28F 101.6 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C30 C29 C40 121.2(11) . . ?
C30 C29 H29A 119.4 . . ?
C40 C29 H29A 119.4 . . ?
C29 C30 C31 119.3(11) . . ?
C29 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
C32 C31 C30 113.3(9) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C33 120.0(10) . . ?
C31 C32 H32A 107.3 . . ?
C33 C32 H32A 107.3 . . ?
C31 C32 H32B 107.3 . . ?
C33 C32 H32B 107.3 . . ?
H32A C32 H32B 106.9 . . ?
C32 C33 C34 115.9(10) . . ?
C32 C33 H33A 108.3 . . ?
C34 C33 H33A 108.3 . . ?
C32 C33 H33B 108.3 . . ?
C34 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 C35 114.5(9) . . ?
C33 C34 H34A 108.6 . . ?
C35 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
C35 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 C34 114.0(9) . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C37 C36 C35 114.8(8) . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.5 . . ?
C38 C37 C36 115.8(9) . . ?
C38 C37 H37A 108.3 . . ?
C36 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C36 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C39 C38 C37 117.6(9) . . ?
C39 C38 H38A 107.9 . . ?
C37 C38 H38A 107.9 . . ?
C39 C38 H38B 107.9 . . ?
C37 C38 H38B 107.9 . . ?
H38A C38 H38B 107.2 . . ?
C40 C39 C38 122.6(8) . . ?
C40 C39 H39A 106.7 . . ?
C38 C39 H39A 106.7 . . ?
C40 C39 H39B 106.7 . . ?
C38 C39 H39B 106.7 . . ?
H39A C39 H39B 106.6 . . ?
C39 C40 C29 115.9(9) . . ?
C39 C40 H40A 108.3 . . ?
C29 C40 H40A 108.3 . . ?
C39 C40 H40B 108.3 . . ?
C29 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C30A C29A C40A 101.9(12) . . ?
C30A C29A H29C 129.1 . . ?
C40A C29A H29C 129.1 . . ?
C29A C30A C31A 102.0(12) . . ?
C29A C30A H30C 129.0 . . ?
C31A C30A H30C 129.0 . . ?
C30A C31A C32A 93.4(10) . . ?
C30A C31A H31C 113.0 . . ?
C32A C31A H31C 113.0 . . ?
C30A C31A H31D 113.0 . . ?
C32A C31A H31D 113.0 . . ?
H31C C31A H31D 110.4 . . ?
C31A C32A C33A 121.7(11) . . ?
C31A C32A H32C 106.9 . . ?
C33A C32A H32C 106.9 . . ?
C31A C32A H32D 106.9 . . ?
C33A C32A H32D 106.9 . . ?
H32C C32A H32D 106.7 . . ?
C34A C33A C32A 123.7(9) . . ?
C34A C33A H33C 106.4 . . ?
C32A C33A H33C 106.4 . . ?
C34A C33A H33D 106.4 . . ?
C32A C33A H33D 106.4 . . ?
H33C C33A H33D 106.5 . . ?
C33A C34A C35A 123.7(8) . . ?
C33A C34A H34C 106.4 . . ?
C35A C34A H34C 106.4 . . ?
C33A C34A H34D 106.4 . . ?
C35A C34A H34D 106.4 . . ?
H34C C34A H34D 106.5 . . ?
C34A C35A C36A 119.6(10) . . ?
C34A C35A H35C 107.4 . . ?
C36A C35A H35C 107.4 . . ?
C34A C35A H35D 107.4 . . ?
C36A C35A H35D 107.4 . . ?
H35C C35A H35D 107.0 . . ?
C37A C36A C35A 121.2(10) . . ?
C37A C36A H36C 107.0 . . ?
C35A C36A H36C 107.0 . . ?
C37A C36A H36D 107.0 . . ?
C35A C36A H36D 107.0 . . ?
H36C C36A H36D 106.8 . . ?
C36A C37A C38A 122.1(11) . . ?
C36A C37A H37C 106.8 . . ?
C38A C37A H37C 106.8 . . ?
C36A C37A H37D 106.8 . . ?
C38A C37A H37D 106.8 . . ?
H37C C37A H37D 106.7 . . ?
C39A C38A C37A 117.6(16) . . ?
C39A C38A H38C 107.9 . . ?
C37A C38A H38C 107.9 . . ?
C39A C38A H38D 107.9 . . ?
C37A C38A H38D 107.9 . . ?
H38C C38A H38D 107.2 . . ?
C40A C39A C38A 123.7(11) . . ?
C40A C39A H39C 106.4 . . ?
C38A C39A H39C 106.4 . . ?
C40A C39A H39D 106.4 . . ?
C38A C39A H39D 106.4 . . ?
H39C C39A H39D 106.5 . . ?
C39A C40A C29A 94.5(10) . . ?
C39A C40A H40C 112.8 . . ?
C29A C40A H40C 112.8 . . ?
C39A C40A H40D 112.8 . . ?
C29A C40A H40D 112.8 . . ?
H40C C40A H40D 110.3 . . ?
C50 C41 C42 128.4(14) . . ?
C50 C41 H41A 105.2 . . ?
C42 C41 H41A 105.2 . . ?
C50 C41 H41B 105.2 . . ?
C42 C41 H41B 105.2 . . ?
H41A C41 H41B 105.9 . . ?
C43 C42 C41 128.8(14) . . ?
C43 C42 H42A 105.1 . . ?
C41 C42 H42A 105.1 . . ?
C43 C42 H42B 105.1 . . ?
C41 C42 H42B 105.1 . . ?
H42A C42 H42B 105.9 . . ?
C44 C43 C42 128.3(11) . . ?
C44 C43 H43A 105.2 . . ?
C42 C43 H43A 105.2 . . ?
C44 C43 H43B 105.2 . . ?
C42 C43 H43B 105.2 . . ?
H43A C43 H43B 105.9 . . ?
C43 C44 C45 126.2(11) . . ?
C43 C44 H44A 105.8 . . ?
C45 C44 H44A 105.8 . . ?
C43 C44 H44B 105.8 . . ?
C45 C44 H44B 105.8 . . ?
H44A C44 H44B 106.2 . . ?
C46 C45 C44 125.1(12) . . ?
C46 C45 H45A 106.0 . . ?
C44 C45 H45A 106.0 . . ?
C46 C45 H45B 106.0 . . ?
C44 C45 H45B 106.0 . . ?
H45A C45 H45B 106.3 . . ?
C47 C46 C45 129.7(11) . . ?
C47 C46 H46A 104.9 . . ?
C45 C46 H46A 104.9 . . ?
C47 C46 H46B 104.9 . . ?
C45 C46 H46B 104.9 . . ?
H46A C46 H46B 105.8 . . ?
C46 C47 C48 132.8(14) . . ?
C46 C47 H47A 104.0 . . ?
C48 C47 H47A 104.0 . . ?
C46 C47 H47B 104.0 . . ?
C48 C47 H47B 104.0 . . ?
H47A C47 H47B 105.5 . . ?
C47 C48 C49 127.9(16) . . ?
C47 C48 H48A 105.3 . . ?
C49 C48 H48A 105.3 . . ?
C47 C48 H48B 105.3 . . ?
C49 C48 H48B 105.3 . . ?
H48A C48 H48B 106.0 . . ?
C50 C49 C48 128.4(16) . . ?
C50 C49 H49A 105.2 . . ?
C48 C49 H49A 105.2 . . ?
C50 C49 H49B 105.2 . . ?
C48 C49 H49B 105.2 . . ?
H49A C49 H49B 105.9 . . ?
C49 C50 C41 133.8(18) . . ?
C49 C50 H50A 103.8 . . ?
C41 C50 H50A 103.8 . . ?
C49 C50 H50B 103.8 . . ?
C41 C50 H50B 103.8 . . ?
H50A C50 H50B 105.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.7(6) . . . . ?
C9 C1 C2 C3 179.4(3) . . . . ?
C1 C2 C3 C4 -1.7(5) . . . . ?
C1 C2 C3 C19 176.8(4) . . . . ?
C2 C3 C4 C5 2.0(5) . . . . ?
C19 C3 C4 C5 -176.5(3) . . . . ?
C2 C3 C4 C8 -179.2(3) . . . . ?
C19 C3 C4 C8 2.4(5) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C8 C4 C5 C6 179.7(3) . . . . ?
C3 C4 C5 C5 179.8(3) . . . 3_556 ?
C8 C4 C5 C5 0.9(6) . . . 3_556 ?
C2 C1 C6 C7 179.7(3) . . . . ?
C9 C1 C6 C7 1.0(5) . . . . ?
C2 C1 C6 C5 0.0(5) . . . . ?
C9 C1 C6 C5 -178.7(3) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C5 C5 C6 C1 179.2(3) 3_556 . . . ?
C4 C5 C6 C7 -179.3(3) . . . . ?
C5 C5 C6 C7 -0.5(5) 3_556 . . . ?
C1 C6 C7 C8 179.7(3) . . . 3_556 ?
C5 C6 C7 C8 -0.6(5) . . . 3_556 ?
C5 C4 C8 C7 0.2(5) . . . 3_556 ?
C3 C4 C8 C7 -178.7(3) . . . 3_556 ?
C2 C1 C9 C10 -91.0(5) . . . . ?
C6 C1 C9 C10 87.7(4) . . . . ?
C2 C1 C9 C14 89.6(4) . . . . ?
C6 C1 C9 C14 -91.7(4) . . . . ?
C14 C9 C10 C11 -2.3(6) . . . . ?
C1 C9 C10 C11 178.3(4) . . . . ?
C14 C9 C10 C16 179.5(4) . . . . ?
C1 C9 C10 C16 0.1(6) . . . . ?
C9 C10 C11 C12 2.5(7) . . . . ?
C16 C10 C11 C12 -179.3(5) . . . . ?
C10 C11 C12 C13 -1.9(7) . . . . ?
C10 C11 C12 C17 -177.5(5) . . . . ?
C11 C12 C13 C14 1.2(6) . . . . ?
C17 C12 C13 C14 177.1(4) . . . . ?
C12 C13 C14 C9 -1.1(6) . . . . ?
C12 C13 C14 C15 -179.3(4) . . . . ?
C10 C9 C14 C13 1.6(5) . . . . ?
C1 C9 C14 C13 -179.0(4) . . . . ?
C10 C9 C14 C15 179.7(3) . . . . ?
C1 C9 C14 C15 -0.8(5) . . . . ?
C18 O1 C17 C12 -79.4(6) . . . . ?
C13 C12 C17 O1 143.6(5) . . . . ?
C11 C12 C17 O1 -40.9(8) . . . . ?
C4 C3 C19 C20 86.1(4) . . . . ?
C2 C3 C19 C20 -92.3(4) . . . . ?
C4 C3 C19 C24 -93.9(4) . . . . ?
C2 C3 C19 C24 87.7(4) . . . . ?
C24 C19 C20 C21 1.0(4) . . . . ?
C3 C19 C20 C21 -179.0(3) . . . . ?
C24 C19 C20 C26 -179.3(3) . . . . ?
C3 C19 C20 C26 0.7(4) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C26 C20 C21 C22 180.0(3) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C20 C21 C22 C27 179.9(3) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C27 C22 C23 C24 -179.7(4) . . . . ?
C22 C23 C24 C19 0.0(6) . . . . ?
C22 C23 C24 C25 -179.8(4) . . . . ?
C20 C19 C24 C23 -0.8(5) . . . . ?
C3 C19 C24 C23 179.2(3) . . . . ?
C20 C19 C24 C25 178.9(3) . . . . ?
C3 C19 C24 C25 -1.1(4) . . . . ?
C28 O2 C27 O2A 43.7(8) . . . . ?
C28 O2 C27 C22 -66.5(11) . . . . ?
C28 O2A C27 O2 -43.9(7) . . . . ?
C28 O2A C27 C22 47.9(12) . . . . ?
C21 C22 C27 O2 -57.3(7) . . . . ?
C23 C22 C27 O2 123.1(7) . . . . ?
C21 C22 C27 O2A -107.8(7) . . . . ?
C23 C22 C27 O2A 72.6(8) . . . . ?
C27 O2A C28 O2 43.6(7) . . . . ?
C27 O2 C28 O2A -43.6(8) . . . . ?
C40 C29 C30 C31 159.0(14) . . . . ?
C29 C30 C31 C32 102.0(15) . . . . ?
C30 C31 C32 C33 -8.9(19) . . . . ?
C31 C32 C33 C34 -80(2) . . . . ?
C32 C33 C34 C35 163.1(15) . . . . ?
C33 C34 C35 C36 -135.5(17) . . . . ?
C34 C35 C36 C37 54(2) . . . . ?
C35 C36 C37 C38 71(2) . . . . ?
C36 C37 C38 C39 -163.1(14) . . . . ?
C37 C38 C39 C40 31(3) . . . . ?
C38 C39 C40 C29 26(3) . . . . ?
C30 C29 C40 C39 84(2) . . . . ?
C40A C29A C30A C31A 156.8(19) . . . . ?
C29A C30A C31A C32A 103.9(19) . . . . ?
C30A C31A C32A C33A -107.7(18) . . . . ?
C31A C32A C33A C34A 126.4(18) . . . . ?
C32A C33A C34A C35A 12(3) . . . . ?
C33A C34A C35A C36A -122(2) . . . . ?
C34A C35A C36A C37A 54(3) . . . . ?
C35A C36A C37A C38A 65(3) . . . . ?
C36A C37A C38A C39A -149.6(19) . . . . ?
C37A C38A C39A C40A 130(2) . . . . ?
C38A C39A C40A C29A -66(3) . . . . ?
C30A C29A C40A C39A 112.9(19) . . . . ?
C50 C41 C42 C43 96(3) . . . . ?
C41 C42 C43 C44 -49(3) . . . . ?
C42 C43 C44 C45 -38(3) . . . . ?
C43 C44 C45 C46 123.3(18) . . . . ?
C44 C45 C46 C47 -82(3) . . . . ?
C45 C46 C47 C48 -29(4) . . . . ?
C46 C47 C48 C49 83(4) . . . . ?
C47 C48 C49 C50 -77(4) . . . . ?
C48 C49 C50 C41 83(4) . . . . ?
C42 C41 C50 C49 -100(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.051
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TPMM_UN
_database_code_depnum_ccdc_archive 'CCDC 1045056'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2015-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 tetraarylpyrene 
;
_chemical_name_common            tetraarylpyrene
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H42 O4'
_chemical_formula_weight         682.82

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           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   8.126(2)
_cell_length_b                   8.979(3)
_cell_length_c                   14.064(4)
_cell_angle_alpha                71.815(7)
_cell_angle_beta                 75.414(7)
_cell_angle_gamma                66.780(7)
_cell_volume                     886.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       chunks
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             362
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6079
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3096
_reflns_number_gt                2447
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_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    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0742P)²+0.0654P] 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         3096
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
O1 O -0.37323(19) 1.16159(17) -0.11554(10) 0.0296(4) Uani 1 1 d . . .
O2 O 1.09109(16) 0.45471(16) 0.20341(9) 0.0243(3) Uani 1 1 d . . .
C1 C -0.5143(3) 1.3191(3) -0.12484(15) 0.0316(5) Uani 1 1 d . . .
H5 H -0.5424 1.3556 -0.0620 0.047 Uiso 1 1 calc R . .
H1 H -0.6224 1.3095 -0.1376 0.047 Uiso 1 1 calc R . .
H2 H -0.4756 1.4008 -0.1813 0.047 Uiso 1 1 calc R . .
C2 C -0.2164(3) 1.1658(3) -0.09116(14) 0.0265(5) Uani 1 1 d . . .
H6 H -0.1911 1.2668 -0.1351 0.032 Uiso 1 1 calc R . .
H7 H -0.1121 1.0674 -0.1061 0.032 Uiso 1 1 calc R . .
C3 C -0.2325(2) 1.1668(2) 0.01818(13) 0.0196(4) Uani 1 1 d . . .
C4 C -0.1571(2) 1.2611(2) 0.04326(13) 0.0198(4) Uani 1 1 d . . .
H10 H -0.1041 1.3327 -0.0090 0.024 Uiso 1 1 calc R . .
C5 C -0.1581(2) 1.2523(2) 0.14376(13) 0.0177(4) Uani 1 1 d . . .
H11 H -0.1058 1.3177 0.1596 0.021 Uiso 1 1 calc R . .
C6 C -0.2352(2) 1.1483(2) 0.22146(13) 0.0146(4) Uani 1 1 d . . .
C7 C -0.2361(2) 1.1354(2) 0.33014(12) 0.0131(4) Uani 1 1 d . . .
C8 C 1.2536(3) 0.3466(3) 0.15912(15) 0.0277(5) Uani 1 1 d . . .
H19 H 1.3526 0.3887 0.1495 0.042 Uiso 1 1 calc R . .
H18 H 1.2369 0.3425 0.0935 0.042 Uiso 1 1 calc R . .
H3 H 1.2833 0.2342 0.2039 0.042 Uiso 1 1 calc R . .
C9 C 1.1043(2) 0.4532(2) 0.30281(13) 0.0193(4) Uani 1 1 d . . .
H20 H 1.1966 0.5017 0.2994 0.023 Uiso 1 1 calc R . .
H17 H 1.1426 0.3368 0.3438 0.023 Uiso 1 1 calc R . .
C10 C 0.9242(2) 0.5526(2) 0.35178(12) 0.0150(4) Uani 1 1 d . . .
C11 C 0.9099(2) 0.6641(2) 0.40554(13) 0.0162(4) Uani 1 1 d . . .
H16 H 1.0152 0.6832 0.4086 0.019 Uiso 1 1 calc R . .
C12 C 0.7434(2) 0.7483(2) 0.45494(12) 0.0142(4) Uani 1 1 d . . .
H15 H 0.7365 0.8239 0.4915 0.017 Uiso 1 1 calc R . .
C13 C 0.7681(2) 0.5268(2) 0.34852(13) 0.0159(4) Uani 1 1 d . . .
H4 H 0.7755 0.4508 0.3121 0.019 Uiso 1 1 calc R . .
C14 C -0.3114(2) 1.0646(2) 0.09558(13) 0.0211(4) Uani 1 1 d . . .
H9 H -0.3651 1.0004 0.0796 0.025 Uiso 1 1 calc R . .
C15 C -0.3125(2) 1.0553(2) 0.19579(13) 0.0187(4) Uani 1 1 d . . .
H8 H -0.3668 0.9845 0.2478 0.022 Uiso 1 1 calc R . .
C16 C 0.3987(2) 0.8030(2) 0.60908(12) 0.0130(4) Uani 1 1 d . . .
H12 H 0.5074 0.7551 0.6380 0.016 Uiso 1 1 calc R . .
C17 C -0.0737(2) 1.0609(2) 0.37225(12) 0.0117(4) Uani 1 1 d . . .
C18 C 0.0816(2) 0.9566(2) 0.52270(12) 0.0111(4) Uani 1 1 d . . .
C19 C 0.5865(2) 0.7232(2) 0.45147(12) 0.0129(4) Uani 1 1 d . . .
C20 C 0.4092(2) 0.8086(2) 0.50785(12) 0.0119(4) Uani 1 1 d . . .
C21 C 0.2499(2) 0.8908(2) 0.46219(12) 0.0114(4) Uani 1 1 d . . .
C22 C 0.0982(2) 0.9968(2) 0.31432(12) 0.0130(4) Uani 1 1 d . . .
H22 H 0.1051 1.0113 0.2437 0.016 Uiso 1 1 calc R . .
C23 C 0.2510(2) 0.9167(2) 0.35631(12) 0.0129(4) Uani 1 1 d . . .
H23 H 0.3626 0.8762 0.3147 0.016 Uiso 1 1 calc R . .
C24 C 0.6022(2) 0.6102(2) 0.39755(13) 0.0152(4) Uani 1 1 d . . .
H24 H 0.4973 0.5904 0.3945 0.018 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.417(2) . ?
O1 C1 1.419(2) . ?
O2 C8 1.424(2) . ?
O2 C9 1.424(2) . ?
C1 H5 0.9800 . ?
C1 H1 0.9800 . ?
C1 H2 0.9800 . ?
C2 C3 1.512(2) . ?
C2 H6 0.9900 . ?
C2 H7 0.9900 . ?
C3 C4 1.387(3) . ?
C3 C14 1.388(3) . ?
C4 C5 1.389(2) . ?
C4 H10 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H11 0.9500 . ?
C6 C15 1.392(2) . ?
C6 C7 1.495(2) . ?
C7 C16 1.390(2) 2_576 ?
C7 C17 1.411(2) . ?
C8 H19 0.9800 . ?
C8 H18 0.9800 . ?
C8 H3 0.9800 . ?
C9 C10 1.503(2) . ?
C9 H20 0.9900 . ?
C9 H17 0.9900 . ?
C10 C11 1.387(2) . ?
C10 C13 1.391(2) . ?
C11 C12 1.390(2) . ?
C11 H16 0.9500 . ?
C12 C19 1.394(2) . ?
C12 H15 0.9500 . ?
C13 C24 1.383(2) . ?
C13 H4 0.9500 . ?
C14 C15 1.384(2) . ?
C14 H9 0.9500 . ?
C15 H8 0.9500 . ?
C16 C7 1.390(2) 2_576 ?
C16 C20 1.391(2) . ?
C16 H12 0.9500 . ?
C17 C18 1.424(2) 2_576 ?
C17 C22 1.426(2) . ?
C18 C17 1.424(2) 2_576 ?
C18 C21 1.427(2) . ?
C18 C18 1.440(3) 2_576 ?
C19 C24 1.396(2) . ?
C19 C20 1.492(2) . ?
C20 C21 1.415(2) . ?
C21 C23 1.432(2) . ?
C22 C23 1.345(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?

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 O1 C1 111.90(15) . . ?
C8 O2 C9 111.30(13) . . ?
O1 C1 H5 109.5 . . ?
O1 C1 H1 109.5 . . ?
H5 C1 H1 109.5 . . ?
O1 C1 H2 109.5 . . ?
H5 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
O1 C2 C3 113.78(16) . . ?
O1 C2 H6 108.8 . . ?
C3 C2 H6 108.8 . . ?
O1 C2 H7 108.8 . . ?
C3 C2 H7 108.8 . . ?
H6 C2 H7 107.7 . . ?
C4 C3 C14 118.69(16) . . ?
C4 C3 C2 120.38(17) . . ?
C14 C3 C2 120.77(17) . . ?
C3 C4 C5 120.82(17) . . ?
C3 C4 H10 119.6 . . ?
C5 C4 H10 119.6 . . ?
C4 C5 C6 120.55(16) . . ?
C4 C5 H11 119.7 . . ?
C6 C5 H11 119.7 . . ?
C5 C6 C15 118.35(16) . . ?
C5 C6 C7 121.48(15) . . ?
C15 C6 C7 120.17(16) . . ?
C16 C7 C17 119.33(15) 2_576 . ?
C16 C7 C6 119.83(14) 2_576 . ?
C17 C7 C6 120.84(15) . . ?
O2 C8 H19 109.5 . . ?
O2 C8 H18 109.5 . . ?
H19 C8 H18 109.5 . . ?
O2 C8 H3 109.5 . . ?
H19 C8 H3 109.5 . . ?
H18 C8 H3 109.5 . . ?
O2 C9 C10 109.92(13) . . ?
O2 C9 H20 109.7 . . ?
C10 C9 H20 109.7 . . ?
O2 C9 H17 109.7 . . ?
C10 C9 H17 109.7 . . ?
H20 C9 H17 108.2 . . ?
C11 C10 C13 118.44(16) . . ?
C11 C10 C9 121.64(15) . . ?
C13 C10 C9 119.83(16) . . ?
C10 C11 C12 120.84(16) . . ?
C10 C11 H16 119.6 . . ?
C12 C11 H16 119.6 . . ?
C11 C12 C19 120.85(16) . . ?
C11 C12 H15 119.6 . . ?
C19 C12 H15 119.6 . . ?
C24 C13 C10 120.94(17) . . ?
C24 C13 H4 119.5 . . ?
C10 C13 H4 119.5 . . ?
C15 C14 C3 120.66(17) . . ?
C15 C14 H9 119.7 . . ?
C3 C14 H9 119.7 . . ?
C14 C15 C6 120.92(17) . . ?
C14 C15 H8 119.5 . . ?
C6 C15 H8 119.5 . . ?
C7 C16 C20 122.89(15) 2_576 . ?
C7 C16 H12 118.6 2_576 . ?
C20 C16 H12 118.6 . . ?
C7 C17 C18 119.05(15) . 2_576 ?
C7 C17 C22 122.47(15) . . ?
C18 C17 C22 118.44(14) 2_576 . ?
C17 C18 C21 120.46(14) 2_576 . ?
C17 C18 C18 119.57(19) 2_576 2_576 ?
C21 C18 C18 119.96(19) . 2_576 ?
C12 C19 C24 117.97(16) . . ?
C12 C19 C20 120.75(15) . . ?
C24 C19 C20 121.22(15) . . ?
C16 C20 C21 118.93(15) . . ?
C16 C20 C19 119.16(14) . . ?
C21 C20 C19 121.88(14) . . ?
C20 C21 C18 119.11(15) . . ?
C20 C21 C23 122.68(15) . . ?
C18 C21 C23 118.16(14) . . ?
C23 C22 C17 122.14(15) . . ?
C23 C22 H22 118.9 . . ?
C17 C22 H22 118.9 . . ?
C22 C23 C21 121.67(16) . . ?
C22 C23 H23 119.2 . . ?
C21 C23 H23 119.2 . . ?
C13 C24 C19 120.97(16) . . ?
C13 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?

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
C1 O1 C2 C3 75.8(2) . . . . ?
O1 C2 C3 C4 -142.39(18) . . . . ?
O1 C2 C3 C14 42.2(2) . . . . ?
C14 C3 C4 C5 0.8(3) . . . . ?
C2 C3 C4 C5 -174.67(16) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C15 -0.7(2) . . . . ?
C4 C5 C6 C7 179.35(15) . . . . ?
C5 C6 C7 C16 111.91(19) . . . 2_576 ?
C15 C6 C7 C16 -68.1(2) . . . 2_576 ?
C5 C6 C7 C17 -68.3(2) . . . . ?
C15 C6 C7 C17 111.71(19) . . . . ?
C8 O2 C9 C10 -173.52(15) . . . . ?
O2 C9 C10 C11 -135.82(16) . . . . ?
O2 C9 C10 C13 47.8(2) . . . . ?
C13 C10 C11 C12 -0.1(2) . . . . ?
C9 C10 C11 C12 -176.49(15) . . . . ?
C10 C11 C12 C19 -0.2(2) . . . . ?
C11 C10 C13 C24 0.1(2) . . . . ?
C9 C10 C13 C24 176.55(16) . . . . ?
C4 C3 C14 C15 -0.9(3) . . . . ?
C2 C3 C14 C15 174.59(16) . . . . ?
C3 C14 C15 C6 0.2(3) . . . . ?
C5 C6 C15 C14 0.6(3) . . . . ?
C7 C6 C15 C14 -179.40(16) . . . . ?
C16 C7 C17 C18 3.0(2) 2_576 . . 2_576 ?
C6 C7 C17 C18 -176.78(15) . . . 2_576 ?
C16 C7 C17 C22 -179.25(16) 2_576 . . . ?
C6 C7 C17 C22 1.0(3) . . . . ?
C11 C12 C19 C24 0.4(2) . . . . ?
C11 C12 C19 C20 177.59(15) . . . . ?
C7 C16 C20 C21 4.6(2) 2_576 . . . ?
C7 C16 C20 C19 -173.41(16) 2_576 . . . ?
C12 C19 C20 C16 -49.0(2) . . . . ?
C24 C19 C20 C16 128.10(17) . . . . ?
C12 C19 C20 C21 133.05(17) . . . . ?
C24 C19 C20 C21 -49.9(2) . . . . ?
C16 C20 C21 C18 -3.7(2) . . . . ?
C19 C20 C21 C18 174.25(15) . . . . ?
C16 C20 C21 C23 173.76(15) . . . . ?
C19 C20 C21 C23 -8.3(2) . . . . ?
C17 C18 C21 C20 -0.4(2) 2_576 . . . ?
C18 C18 C21 C20 178.87(18) 2_576 . . . ?
C17 C18 C21 C23 -177.99(15) 2_576 . . . ?
C18 C18 C21 C23 1.3(3) 2_576 . . . ?
C7 C17 C22 C23 -175.76(16) . . . . ?
C18 C17 C22 C23 2.0(3) 2_576 . . . ?
C17 C22 C23 C21 0.1(3) . . . . ?
C20 C21 C23 C22 -179.22(16) . . . . ?
C18 C21 C23 C22 -1.7(2) . . . . ?
C10 C13 C24 C19 0.2(2) . . . . ?
C12 C19 C24 C13 -0.4(2) . . . . ?
C20 C19 C24 C13 -177.58(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.062
#END
