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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_DAP1

_audit_update_record             
;
2014-10-16 # Formatted by publCIF

;
_publcif_datablock.id            {59b04797-4b41-4aed-a57d-fb7a38fe1fbc}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'7,16-Bis(4-nonylphenyl) dianthraceno[a,e]pentalene'
_chemical_name_common            DAP1
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H60'
_chemical_formula_sum            'C62 H60'
_chemical_formula_weight         805.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   4.9784(3)
_cell_length_b                   11.3963(7)
_cell_length_c                   19.9225(11)
_cell_angle_alpha                95.603(4)
_cell_angle_beta                 92.746(4)
_cell_angle_gamma                93.200(4)
_cell_volume                     1121.54(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      3.90
_cell_measurement_theta_max      61.17

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.1920(1)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             432.1
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5979
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22106
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         61.28
_reflns_number_total             3426
_reflns_number_gt                3079
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0756P)²+5.8817P] 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         3426
_refine_ls_number_parameters     362
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.1023
_refine_ls_wR_factor_ref         0.2621
_refine_ls_wR_factor_gt          0.2577
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.006

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0152(8) 0.0115(3) 1.0354(2) 0.0272(9) Uani 1 1 d . . .
C2 C 0.1527(7) 0.1001(3) 1.0653(2) 0.0253(9) Uani 1 1 d . A .
C3 C 0.3239(8) 0.1392(3) 1.0108(2) 0.0275(9) Uani 1 1 d . . .
C4 C 0.5289(8) 0.2223(4) 1.0139(2) 0.0289(9) Uani 1 1 d . . .
H4A H 0.5868 0.2651 1.0559 0.035 Uiso 1 1 calc R . .
C5 C 0.6594(8) 0.2460(3) 0.95353(19) 0.0249(9) Uani 1 1 d . . .
C6 C 0.8772(7) 0.3286(3) 0.95523(19) 0.0254(9) Uani 1 1 d . . .
H6A H 0.9447 0.3671 0.9976 0.030 Uiso 1 1 calc R . .
C7 C 1.0000(7) 0.3568(3) 0.8968(2) 0.0246(9) Uani 1 1 d . . .
C8 C 1.2233(8) 0.4420(3) 0.8977(2) 0.0339(10) Uani 1 1 d . . .
H8A H 1.2972 0.4799 0.9397 0.041 Uiso 1 1 calc R . .
C9 C 1.3309(9) 0.4694(4) 0.8393(3) 0.0435(12) Uani 1 1 d . . .
H9A H 1.4768 0.5272 0.8408 0.052 Uiso 1 1 calc R . .
C10 C 1.2272(10) 0.4125(4) 0.7763(2) 0.0445(12) Uani 1 1 d . . .
H10A H 1.3036 0.4326 0.7359 0.053 Uiso 1 1 calc R . .
C11 C 1.0203(9) 0.3297(4) 0.7734(2) 0.0360(10) Uani 1 1 d . . .
H11A H 0.9542 0.2915 0.7308 0.043 Uiso 1 1 calc R . .
C12 C 0.9004(8) 0.2994(3) 0.8332(2) 0.0261(9) Uani 1 1 d . . .
C13 C 0.6863(8) 0.2137(3) 0.8313(2) 0.0296(9) Uani 1 1 d . . .
H13A H 0.6220 0.1740 0.7889 0.036 Uiso 1 1 calc R . .
C14 C 0.5649(8) 0.1850(3) 0.8895(2) 0.0254(9) Uani 1 1 d . . .
C15 C 0.3469(8) 0.0961(3) 0.8881(2) 0.0295(9) Uani 1 1 d . . .
H15A H 0.2805 0.0542 0.8465 0.035 Uiso 1 1 calc R . .
C16 C 0.2351(7) 0.0722(3) 0.9480(2) 0.0273(9) Uani 1 1 d . . .
C17 C 0.1683(8) 0.1532(4) 1.1361(2) 0.0290(9) Uani 1 1 d U . .
C20 C 0.2040(14) 0.2664(4) 1.2690(2) 0.0610(17) Uani 1 1 d U . .
C18 C 0.4221(19) 0.1852(8) 1.1702(4) 0.037(2) Uani 0.493(5) 1 d PU A 1
H18A H 0.5829 0.1703 1.1479 0.044 Uiso 0.493(5) 1 calc PR A 1
C19 C 0.437(2) 0.2372(9) 1.2348(5) 0.053(2) Uani 0.493(5) 1 d PU A 1
H19A H 0.6085 0.2544 1.2575 0.064 Uiso 0.493(5) 1 calc PR A 1
C21 C -0.040(3) 0.2298(8) 1.2359(5) 0.052(2) Uani 0.493(5) 1 d PU A 1
H21A H -0.2016 0.2417 1.2586 0.063 Uiso 0.493(5) 1 calc PR A 1
C22 C -0.0564(18) 0.1759(7) 1.1701(4) 0.0327(19) Uani 0.493(5) 1 d PU A 1
H22A H -0.2285 0.1544 1.1484 0.039 Uiso 0.493(5) 1 calc PR A 1
C18A C 0.1559(14) 0.2774(7) 1.1473(4) 0.0278(17) Uani 0.507(5) 1 d PU A 2
H18B H 0.1338 0.3227 1.1100 0.033 Uiso 0.507(5) 1 calc PR A 2
C19A C 0.1759(17) 0.3325(7) 1.2123(4) 0.035(2) Uani 0.507(5) 1 d PU A 2
H19B H 0.1708 0.4160 1.2194 0.042 Uiso 0.507(5) 1 calc PR A 2
C21A C 0.195(2) 0.1485(8) 1.2589(5) 0.049(3) Uani 0.507(5) 1 d PU A 2
H21B H 0.2008 0.1031 1.2965 0.059 Uiso 0.507(5) 1 calc PR A 2
C22A C 0.1762(15) 0.0916(7) 1.1931(4) 0.0313(18) Uani 0.507(5) 1 d PU A 2
H22B H 0.1687 0.0077 1.1871 0.038 Uiso 0.507(5) 1 calc PR A 2
C23 C 0.1205(19) 0.3350(7) 1.3375(4) 0.0301(10) Uani 0.493(5) 1 d PD A 1
H23A H -0.0777 0.3396 1.3360 0.036 Uiso 0.493(5) 1 calc PR A 1
H23B H 0.1715 0.2896 1.3756 0.036 Uiso 0.493(5) 1 calc PR A 1
C23A C 0.3091(18) 0.3216(7) 1.3409(4) 0.0301(10) Uani 0.51 1 d P A 2
H23C H 0.2475 0.2709 1.3754 0.036 Uiso 0.507(5) 1 calc PR A 2
H23D H 0.5086 0.3285 1.3438 0.036 Uiso 0.507(5) 1 calc PR A 2
C24 C 0.253(4) 0.4601(15) 1.3506(11) 0.0301(10) Uani 0.493(5) 1 d PD A 1
H24A H 0.4512 0.4557 1.3518 0.036 Uiso 0.493(5) 1 calc PR A 1
H24B H 0.2009 0.5057 1.3128 0.036 Uiso 0.493(5) 1 calc PR A 1
C25 C 0.175(2) 0.5249(9) 1.4161(5) 0.0301(10) Uani 0.493(5) 1 d P A 1
H25A H -0.0233 0.5276 1.4147 0.036 Uiso 0.493(5) 1 calc PR A 1
H25B H 0.2278 0.4784 1.4535 0.036 Uiso 0.493(5) 1 calc PR A 1
C26 C 0.297(2) 0.6493(10) 1.4321(6) 0.0301(10) Uani 0.493(5) 1 d PU A 1
H26A H 0.2580 0.6942 1.3930 0.036 Uiso 0.493(5) 1 calc PR A 1
H26B H 0.4953 0.6462 1.4376 0.036 Uiso 0.493(5) 1 calc PR A 1
C27 C 0.200(2) 0.7159(10) 1.4944(5) 0.0301(10) Uani 0.493(5) 1 d PU A 1
H27A H 0.0120 0.6828 1.4949 0.036 Uiso 0.493(5) 1 calc PR A 1
H27B H 0.2984 0.6802 1.5309 0.036 Uiso 0.493(5) 1 calc PR A 1
C28 C 0.183(2) 0.8138(8) 1.5189(5) 0.0301(10) Uani 0.493(5) 1 d PU A 1
H28A H 0.0958 0.8523 1.4844 0.036 Uiso 0.493(5) 1 calc PR A 1
C29 C 0.227(3) 0.9013(14) 1.5732(8) 0.029(3) Uani 0.493(5) 1 d P A 1
H29A H 0.3442 0.8673 1.6040 0.035 Uiso 0.493(5) 1 calc PR A 1
C30 C 0.192(3) 0.9989(10) 1.6015(5) 0.040(3) Uani 0.493(5) 1 d P A 1
H30A H 0.0023 0.9948 1.6141 0.048 Uiso 0.493(5) 1 calc PR A 1
H30B H 0.2012 1.0530 1.5656 0.048 Uiso 0.493(5) 1 calc PR A 1
C31 C 0.357(4) 1.0687(18) 1.6656(10) 0.055(5) Uani 0.493(5) 1 d P A 1
H31A H 0.2804 1.1452 1.6764 0.083 Uiso 0.493(5) 1 calc PR A 1
H31B H 0.5462 1.0812 1.6553 0.083 Uiso 0.493(5) 1 calc PR A 1
H31C H 0.3449 1.0223 1.7044 0.083 Uiso 0.493(5) 1 calc PR A 1
C24A C 0.199(3) 0.4421(12) 1.3529(9) 0.028(3) Uani 0.507(5) 1 d P A 2
H24C H 0.0006 0.4333 1.3532 0.033 Uiso 0.507(5) 1 calc PR A 2
H24D H 0.2460 0.4888 1.3152 0.033 Uiso 0.507(5) 1 calc PR A 2
C25A C 0.311(2) 0.5094(8) 1.4198(4) 0.031(2) Uani 0.507(5) 1 d P A 2
H25C H 0.2754 0.4603 1.4571 0.037 Uiso 0.507(5) 1 calc PR A 2
H25D H 0.5088 0.5229 1.4182 0.037 Uiso 0.507(5) 1 calc PR A 2
C26A C 0.185(2) 0.6294(8) 1.4344(5) 0.031(2) Uani 0.507(5) 1 d PU A 2
H26C H 0.2044 0.6757 1.3952 0.037 Uiso 0.507(5) 1 calc PR A 2
H26D H -0.0101 0.6158 1.4408 0.037 Uiso 0.507(5) 1 calc PR A 2
C27A C 0.322(2) 0.7000(8) 1.4981(5) 0.035(2) Uani 0.507(5) 1 d PU A 2
H27C H 0.2408 0.6666 1.5370 0.042 Uiso 0.507(5) 1 calc PR A 2
H27D H 0.5122 0.6792 1.4993 0.042 Uiso 0.507(5) 1 calc PR A 2
C28A C 0.328(2) 0.8356(8) 1.5140(4) 0.036(2) Uani 0.507(5) 1 d PU A 2
H28B H 0.4878 0.8689 1.4930 0.044 Uiso 0.507(5) 1 calc PR A 2
H28C H 0.1676 0.8630 1.4904 0.044 Uiso 0.507(5) 1 calc PR A 2
C29A C 0.335(4) 0.8880(17) 1.5817(9) 0.048(5) Uani 0.507(5) 1 d P A 2
H29B H 0.4943 0.8600 1.6058 0.058 Uiso 0.507(5) 1 calc PR A 2
H29C H 0.1740 0.8562 1.6027 0.058 Uiso 0.507(5) 1 calc PR A 2
C30A C 0.346(3) 1.0236(9) 1.5960(5) 0.044(3) Uani 0.507(5) 1 d P A 2
H30C H 0.5375 1.0508 1.5938 0.053 Uiso 0.507(5) 1 calc PR A 2
H30D H 0.2490 1.0525 1.5569 0.053 Uiso 0.507(5) 1 calc PR A 2
C31A C 0.251(3) 1.0879(15) 1.6552(9) 0.044(4) Uani 0.507(5) 1 d P A 2
H31D H 0.2950 1.1725 1.6541 0.066 Uiso 0.507(5) 1 calc PR A 2
H31E H 0.3378 1.0612 1.6958 0.066 Uiso 0.507(5) 1 calc PR A 2
H31F H 0.0552 1.0736 1.6561 0.066 Uiso 0.507(5) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.347(6) . ?
C1 C1 1.428(8) 2_557 ?
C1 C16 1.482(6) 2_557 ?
C2 C17 1.477(5) . ?
C2 C3 1.497(6) . ?
C3 C4 1.348(6) . ?
C3 C16 1.438(6) . ?
C4 C5 1.435(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(6) . ?
C5 C14 1.437(5) . ?
C6 C7 1.398(6) . ?
C6 H6A 0.9500 . ?
C7 C12 1.421(6) . ?
C7 C8 1.433(6) . ?
C8 C9 1.361(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.415(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.352(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.423(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.401(6) . ?
C13 C14 1.391(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.441(5) . ?
C15 C16 1.385(6) . ?
C15 H15A 0.9500 . ?
C16 C1 1.482(6) 2_557 ?
C17 C22 1.360(9) . ?
C17 C22A 1.392(10) . ?
C17 C18A 1.416(9) . ?
C17 C18 1.417(10) . ?
C20 C21A 1.337(11) . ?
C20 C21 1.380(14) . ?
C20 C19 1.411(14) . ?
C20 C19A 1.422(10) . ?
C20 C23A 1.561(9) . ?
C20 C23 1.591(9) . ?
C18 C19 1.360(13) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C21 C22 1.388(13) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C18A C19A 1.381(11) . ?
C18A H18B 0.9500 . ?
C19A H19B 0.9500 . ?
C21A C22A 1.402(12) . ?
C21A H21B 0.9500 . ?
C22A H22B 0.9500 . ?
C23 C24 1.530(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23A C24A 1.508(19) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24 C25 1.51(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.510(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.505(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.182(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.399(19) . ?
C28 H28A 0.9500 . ?
C29 C30 1.22(2) . ?
C29 H29A 0.9500 . ?
C30 C31 1.60(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C24A C25A 1.534(19) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A C26A 1.545(14) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.544(14) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C28A 1.545(13) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A C29A 1.42(2) . ?
C28A H28B 0.9900 . ?
C28A H28C 0.9900 . ?
C29A C30A 1.54(2) . ?
C29A H29B 0.9900 . ?
C29A H29C 0.9900 . ?
C30A C31A 1.44(2) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C1 113.5(5) . 2_557 ?
C2 C1 C16 140.3(4) . 2_557 ?
C1 C1 C16 106.2(4) 2_557 2_557 ?
C1 C2 C17 128.9(4) . . ?
C1 C2 C3 105.8(3) . . ?
C17 C2 C3 125.3(3) . . ?
C4 C3 C16 121.1(4) . . ?
C4 C3 C2 130.2(4) . . ?
C16 C3 C2 108.7(3) . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C14 118.5(3) . . ?
C6 C5 C4 121.3(4) . . ?
C14 C5 C4 120.2(4) . . ?
C5 C6 C7 122.3(4) . . ?
C5 C6 H6A 118.8 . . ?
C7 C6 H6A 118.8 . . ?
C6 C7 C12 119.1(4) . . ?
C6 C7 C8 122.9(4) . . ?
C12 C7 C8 118.0(4) . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8A 119.6 . . ?
C7 C8 H8A 119.6 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C13 C12 C7 118.9(4) . . ?
C13 C12 C11 121.7(4) . . ?
C7 C12 C11 119.4(4) . . ?
C14 C13 C12 122.0(4) . . ?
C14 C13 H13A 119.0 . . ?
C12 C13 H13A 119.0 . . ?
C13 C14 C5 119.2(4) . . ?
C13 C14 C15 122.4(4) . . ?
C5 C14 C15 118.4(4) . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
C15 C16 C3 120.9(4) . . ?
C15 C16 C1 133.3(4) . 2_557 ?
C3 C16 C1 105.7(3) . 2_557 ?
C22 C17 C22A 72.3(5) . . ?
C22 C17 C18A 72.2(5) . . ?
C22A C17 C18A 116.8(5) . . ?
C22 C17 C18 117.8(6) . . ?
C22A C17 C18 73.8(5) . . ?
C18A C17 C18 79.2(5) . . ?
C22 C17 C2 121.9(5) . . ?
C22A C17 C2 125.9(4) . . ?
C18A C17 C2 117.2(5) . . ?
C18 C17 C2 120.3(5) . . ?
C21A C20 C21 72.7(7) . . ?
C21A C20 C19 73.7(7) . . ?
C21 C20 C19 116.5(6) . . ?
C21A C20 C19A 119.1(6) . . ?
C21 C20 C19A 72.8(6) . . ?
C19 C20 C19A 79.2(6) . . ?
C21A C20 C23A 115.8(6) . . ?
C21 C20 C23A 137.6(7) . . ?
C19 C20 C23A 105.4(7) . . ?
C19A C20 C23A 123.7(5) . . ?
C21A C20 C23 122.4(6) . . ?
C21 C20 C23 103.3(7) . . ?
C19 C20 C23 140.1(7) . . ?
C19A C20 C23 113.4(6) . . ?
C23A C20 C23 35.4(4) . . ?
C19 C18 C17 120.3(9) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 121.9(9) . . ?
C18 C19 H19A 119.0 . . ?
C20 C19 H19A 119.0 . . ?
C20 C21 C22 121.5(9) . . ?
C20 C21 H21A 119.2 . . ?
C22 C21 H21A 119.2 . . ?
C17 C22 C21 121.6(9) . . ?
C17 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C19A C18A C17 119.9(7) . . ?
C19A C18A H18B 120.0 . . ?
C17 C18A H18B 120.0 . . ?
C18A C19A C20 121.1(7) . . ?
C18A C19A H19B 119.5 . . ?
C20 C19A H19B 119.5 . . ?
C20 C21A C22A 120.1(8) . . ?
C20 C21A H21B 119.9 . . ?
C22A C21A H21B 119.9 . . ?
C17 C22A C21A 122.6(7) . . ?
C17 C22A H22B 118.7 . . ?
C21A C22A H22B 118.7 . . ?
C24 C23 C20 113.0(10) . . ?
C24 C23 H23A 109.0 . . ?
C20 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C20 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C24A C23A C20 107.9(9) . . ?
C24A C23A H23C 110.1 . . ?
C20 C23A H23C 110.1 . . ?
C24A C23A H23D 110.1 . . ?
C20 C23A H23D 110.1 . . ?
H23C C23A H23D 108.4 . . ?
C25 C24 C23 113.0(13) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 115.9(10) . . ?
C26 C25 H25A 108.3 . . ?
C24 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C24 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 C27 115.2(10) . . ?
C25 C26 H26A 108.5 . . ?
C27 C26 H26A 108.5 . . ?
C25 C26 H26B 108.5 . . ?
C27 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C28 C27 C26 140.4(11) . . ?
C28 C27 H27A 101.9 . . ?
C26 C27 H27A 101.9 . . ?
C28 C27 H27B 101.9 . . ?
C26 C27 H27B 101.9 . . ?
H27A C27 H27B 104.7 . . ?
C27 C28 C29 151.0(11) . . ?
C27 C28 H28A 104.5 . . ?
C29 C28 H28A 104.5 . . ?
C30 C29 C28 151.9(13) . . ?
C30 C29 H29A 104.0 . . ?
C28 C29 H29A 104.0 . . ?
C29 C30 C31 128.8(13) . . ?
C29 C30 H30A 105.1 . . ?
C31 C30 H30A 105.1 . . ?
C29 C30 H30B 105.1 . . ?
C31 C30 H30B 105.1 . . ?
H30A C30 H30B 105.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23A C24A C25A 112.4(12) . . ?
C23A C24A H24C 109.1 . . ?
C25A C24A H24C 109.1 . . ?
C23A C24A H24D 109.1 . . ?
C25A C24A H24D 109.1 . . ?
H24C C24A H24D 107.9 . . ?
C26A C25A C24A 112.4(10) . . ?
C26A C25A H25C 109.1 . . ?
C24A C25A H25C 109.1 . . ?
C26A C25A H25D 109.1 . . ?
C24A C25A H25D 109.1 . . ?
H25C C25A H25D 107.9 . . ?
C27A C26A C25A 111.0(8) . . ?
C27A C26A H26C 109.4 . . ?
C25A C26A H26C 109.4 . . ?
C27A C26A H26D 109.5 . . ?
C25A C26A H26D 109.4 . . ?
H26C C26A H26D 108.0 . . ?
C28A C27A C26A 125.3(8) . . ?
C28A C27A H27C 106.0 . . ?
C26A C27A H27C 106.0 . . ?
C28A C27A H27D 106.0 . . ?
C26A C27A H27D 106.0 . . ?
H27C C27A H27D 106.3 . . ?
C29A C28A C27A 120.8(10) . . ?
C29A C28A H28B 107.1 . . ?
C27A C28A H28B 107.1 . . ?
C29A C28A H28C 107.1 . . ?
C27A C28A H28C 107.1 . . ?
H28B C28A H28C 106.8 . . ?
C28A C29A C30A 119.5(13) . . ?
C28A C29A H29B 107.4 . . ?
C30A C29A H29B 107.4 . . ?
C28A C29A H29C 107.4 . . ?
C30A C29A H29C 107.4 . . ?
H29B C29A H29C 107.0 . . ?
C31A C30A C29A 125.3(14) . . ?
C31A C30A H30C 106.0 . . ?
C29A C30A H30C 106.0 . . ?
C31A C30A H30D 106.0 . . ?
C29A C30A H30D 106.0 . . ?
H30C C30A H30D 106.3 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 C2 C17 175.9(4) 2_557 . . . ?
C16 C1 C2 C17 -2.1(8) 2_557 . . . ?
C1 C1 C2 C3 -2.6(5) 2_557 . . . ?
C16 C1 C2 C3 179.4(4) 2_557 . . . ?
C1 C2 C3 C4 -177.8(4) . . . . ?
C17 C2 C3 C4 3.7(6) . . . . ?
C1 C2 C3 C16 2.9(4) . . . . ?
C17 C2 C3 C16 -175.7(3) . . . . ?
C16 C3 C4 C5 0.8(6) . . . . ?
C2 C3 C4 C5 -178.5(3) . . . . ?
C3 C4 C5 C6 -177.9(4) . . . . ?
C3 C4 C5 C14 2.7(5) . . . . ?
C14 C5 C6 C7 2.3(5) . . . . ?
C4 C5 C6 C7 -177.1(3) . . . . ?
C5 C6 C7 C12 -0.2(5) . . . . ?
C5 C6 C7 C8 179.7(3) . . . . ?
C6 C7 C8 C9 -177.9(4) . . . . ?
C12 C7 C8 C9 1.9(6) . . . . ?
C7 C8 C9 C10 -1.2(6) . . . . ?
C8 C9 C10 C11 -0.2(7) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C6 C7 C12 C13 -1.7(5) . . . . ?
C8 C7 C12 C13 178.5(3) . . . . ?
C6 C7 C12 C11 178.5(3) . . . . ?
C8 C7 C12 C11 -1.3(5) . . . . ?
C10 C11 C12 C13 -179.8(4) . . . . ?
C10 C11 C12 C7 0.0(6) . . . . ?
C7 C12 C13 C14 1.3(6) . . . . ?
C11 C12 C13 C14 -178.8(4) . . . . ?
C12 C13 C14 C5 0.8(6) . . . . ?
C12 C13 C14 C15 -179.2(4) . . . . ?
C6 C5 C14 C13 -2.5(5) . . . . ?
C4 C5 C14 C13 176.9(3) . . . . ?
C6 C5 C14 C15 177.4(3) . . . . ?
C4 C5 C14 C15 -3.2(5) . . . . ?
C13 C14 C15 C16 -179.9(4) . . . . ?
C5 C14 C15 C16 0.1(5) . . . . ?
C14 C15 C16 C3 3.3(5) . . . . ?
C14 C15 C16 C1 -179.9(4) . . . 2_557 ?
C4 C3 C16 C15 -3.9(6) . . . . ?
C2 C3 C16 C15 175.5(3) . . . . ?
C4 C3 C16 C1 178.5(3) . . . 2_557 ?
C2 C3 C16 C1 -2.1(4) . . . 2_557 ?
C1 C2 C17 C22 -41.6(7) . . . . ?
C3 C2 C17 C22 136.6(5) . . . . ?
C1 C2 C17 C22A 48.7(7) . . . . ?
C3 C2 C17 C22A -133.0(5) . . . . ?
C1 C2 C17 C18A -126.7(5) . . . . ?
C3 C2 C17 C18A 51.5(6) . . . . ?
C1 C2 C17 C18 140.2(5) . . . . ?
C3 C2 C17 C18 -41.6(7) . . . . ?
C22 C17 C18 C19 -0.2(11) . . . . ?
C22A C17 C18 C19 -59.4(8) . . . . ?
C18A C17 C18 C19 62.8(8) . . . . ?
C2 C17 C18 C19 178.1(7) . . . . ?
C17 C18 C19 C20 -3.1(13) . . . . ?
C21A C20 C19 C18 66.2(9) . . . . ?
C21 C20 C19 C18 5.8(12) . . . . ?
C19A C20 C19 C18 -58.7(9) . . . . ?
C23A C20 C19 C18 179.1(8) . . . . ?
C23 C20 C19 C18 -172.3(8) . . . . ?
C21A C20 C21 C22 -66.3(9) . . . . ?
C19 C20 C21 C22 -5.3(12) . . . . ?
C19A C20 C21 C22 62.8(9) . . . . ?
C23A C20 C21 C22 -175.8(8) . . . . ?
C23 C20 C21 C22 173.5(8) . . . . ?
C22A C17 C22 C21 60.7(8) . . . . ?
C18A C17 C22 C21 -66.2(8) . . . . ?
C18 C17 C22 C21 0.7(11) . . . . ?
C2 C17 C22 C21 -177.6(7) . . . . ?
C20 C21 C22 C17 2.2(13) . . . . ?
C22 C17 C18A C19A 64.3(8) . . . . ?
C22A C17 C18A C19A 5.7(9) . . . . ?
C18 C17 C18A C19A -59.9(8) . . . . ?
C2 C17 C18A C19A -178.5(6) . . . . ?
C17 C18A C19A C20 -1.2(11) . . . . ?
C21A C20 C19A C18A -4.0(13) . . . . ?
C21 C20 C19A C18A -62.0(9) . . . . ?
C19 C20 C19A C18A 60.3(8) . . . . ?
C23A C20 C19A C18A 161.7(8) . . . . ?
C23 C20 C19A C18A -159.4(7) . . . . ?
C21 C20 C21A C22A 62.5(10) . . . . ?
C19 C20 C21A C22A -62.9(10) . . . . ?
C19A C20 C21A C22A 4.3(14) . . . . ?
C23A C20 C21A C22A -162.4(8) . . . . ?
C23 C20 C21A C22A 157.5(8) . . . . ?
C22 C17 C22A C21A -64.0(9) . . . . ?
C18A C17 C22A C21A -5.4(10) . . . . ?
C18 C17 C22A C21A 63.1(9) . . . . ?
C2 C17 C22A C21A 179.1(7) . . . . ?
C20 C21A C22A C17 0.4(14) . . . . ?
C21A C20 C23 C24 155.6(13) . . . . ?
C21 C20 C23 C24 -126.7(12) . . . . ?
C19 C20 C23 C24 51.5(15) . . . . ?
C19A C20 C23 C24 -49.9(13) . . . . ?
C23A C20 C23 C24 65.8(13) . . . . ?
C21A C20 C23A C24A -156.4(9) . . . . ?
C21 C20 C23A C24A -64.2(11) . . . . ?
C19 C20 C23A C24A 124.6(8) . . . . ?
C19A C20 C23A C24A 37.5(11) . . . . ?
C23 C20 C23A C24A -45.9(8) . . . . ?
C20 C23 C24 C25 -179.5(12) . . . . ?
C23 C24 C25 C26 -179.6(12) . . . . ?
C24 C25 C26 C27 175.2(13) . . . . ?
C25 C26 C27 C28 -158.1(15) . . . . ?
C26 C27 C28 C29 -128(2) . . . . ?
C27 C28 C29 C30 -169(3) . . . . ?
C28 C29 C30 C31 -166(3) . . . . ?
C20 C23A C24A C25A -174.8(8) . . . . ?
C23A C24A C25A C26A -176.2(8) . . . . ?
C24A C25A C26A C27A -174.3(8) . . . . ?
C25A C26A C27A C28A 156.4(9) . . . . ?
C26A C27A C28A C29A 149.2(13) . . . . ?
C27A C28A C29A C30A 179.1(12) . . . . ?
C28A C29A C30A C31A 154.2(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        61.28
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.066

_exptl_crystal_recrystallization_method 
'slow diffusion of methanol or acetonitrile into a chloroform solution'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive, Light-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1008483'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_DAP2
# publcif _publ_body_element loop end

_audit_update_record             
;
2014-01-22 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'7,16-bis(4-nonylphenyl)-5,9,14,18-tetraphenyl dianthraceno[a,e]pentalene'
_chemical_name_common            DAP2
_chemical_melting_point          ?
_chemical_formula_moiety         'C86 H78'
_chemical_formula_sum            'C86 H78'
_chemical_formula_weight         1111.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.7359(19)
_cell_length_b                   16.193(3)
_cell_length_c                   22.166(5)
_cell_angle_alpha                99.203(10)
_cell_angle_beta                 101.335(12)
_cell_angle_gamma                101.921(9)
_cell_volume                     3278.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    5026
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      67.4

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8328
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28760
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_unetI/netI     0.2148
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         63.68
_reflns_number_total             10632
_reflns_number_gt                5875
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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)+(0.1770P)²+0.2043P] 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         10632
_refine_ls_number_parameters     775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1791
_refine_ls_R_factor_gt           0.1286
_refine_ls_wR_factor_ref         0.3691
_refine_ls_wR_factor_gt          0.3259
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8196(5) 0.3680(3) 0.6385(2) 0.0835(12) Uani 1 1 d . . .
H1A H 0.8277 0.3619 0.5961 0.100 Uiso 1 1 calc R . .
C2 C 0.8029(5) 0.4431(3) 0.6703(2) 0.0773(11) Uani 1 1 d . . .
H2A H 0.7959 0.4887 0.6487 0.093 Uiso 1 1 calc R . .
C3 C 0.7954(4) 0.4560(2) 0.7337(2) 0.0739(11) Uani 1 1 d . . .
C4 C 0.7784(4) 0.5343(2) 0.7667(2) 0.0714(10) Uani 1 1 d . . .
C5 C 0.7713(4) 0.5440(2) 0.8287(2) 0.0694(10) Uani 1 1 d . . .
C6 C 0.7567(4) 0.6236(2) 0.8633(2) 0.0717(10) Uani 1 1 d . . .
H6A H 0.7535 0.6709 0.8431 0.086 Uiso 1 1 calc R . .
C7 C 0.7476(4) 0.6322(2) 0.92301(19) 0.0680(10) Uani 1 1 d . . .
C8 C 0.7327(4) 0.7036(2) 0.96959(18) 0.0664(9) Uani 1 1 d . . .
C9 C 0.7361(4) 0.7893(2) 0.97581(19) 0.0692(10) Uani 1 1 d . . .
C10 C 0.7328(4) 0.8201(2) 1.04142(19) 0.0690(10) Uani 1 1 d . . .
C11 C 0.7370(4) 0.9009(2) 1.0736(2) 0.0710(10) Uani 1 1 d . . .
H11A H 0.7433 0.9477 1.0526 0.085 Uiso 1 1 calc R . .
C12 C 0.7322(4) 0.9150(2) 1.13711(19) 0.0679(10) Uani 1 1 d . . .
C13 C 0.7327(4) 0.9972(2) 1.1702(2) 0.0712(10) Uani 1 1 d . . .
C14 C 0.7287(5) 1.0117(3) 1.2326(2) 0.0768(11) Uani 1 1 d . . .
C15 C 0.7274(5) 1.0943(3) 1.2676(2) 0.0873(13) Uani 1 1 d . . .
H15A H 0.7272 1.1411 1.2467 0.105 Uiso 1 1 calc R . .
C16 C 0.7267(6) 1.1071(3) 1.3285(3) 0.1007(15) Uani 1 1 d . . .
H16A H 0.7246 1.1624 1.3498 0.121 Uiso 1 1 calc R . .
C17 C 0.8246(5) 0.2993(3) 0.6703(2) 0.0812(11) Uani 1 1 d . . .
H17A H 0.8347 0.2461 0.6487 0.097 Uiso 1 1 calc R . .
C18 C 0.8153(4) 0.3079(2) 0.7311(2) 0.0745(11) Uani 1 1 d . . .
H18A H 0.8192 0.2602 0.7509 0.089 Uiso 1 1 calc R . .
C19 C 0.7999(4) 0.3854(2) 0.7665(2) 0.0683(10) Uani 1 1 d . . .
C20 C 0.7874(4) 0.3949(2) 0.8282(2) 0.0675(10) Uani 1 1 d . . .
C21 C 0.7744(4) 0.4732(2) 0.86191(19) 0.0667(10) Uani 1 1 d . . .
C22 C 0.7654(4) 0.4853(2) 0.92532(19) 0.0682(10) Uani 1 1 d . . .
H22A H 0.7688 0.4392 0.9469 0.082 Uiso 1 1 calc R . .
C23 C 0.7517(4) 0.5623(2) 0.95639(19) 0.0670(10) Uani 1 1 d . . .
C24 C 0.7371(4) 0.5904(2) 1.02085(19) 0.0688(10) Uani 1 1 d . . .
C25 C 0.7265(4) 0.6752(2) 1.02616(19) 0.0678(10) Uani 1 1 d . . .
C26 C 0.7241(4) 0.7490(2) 1.0739(2) 0.0688(10) Uani 1 1 d . . .
C27 C 0.7210(4) 0.7608(2) 1.1350(2) 0.0674(10) Uani 1 1 d . . .
H27A H 0.7151 0.7129 1.1549 0.081 Uiso 1 1 calc R . .
C28 C 0.7266(4) 0.8441(2) 1.1708(2) 0.0689(10) Uani 1 1 d . . .
C29 C 0.7220(4) 0.8585(3) 1.2333(2) 0.0719(10) Uani 1 1 d . . .
C30 C 0.7248(5) 0.9418(3) 1.2665(2) 0.0782(11) Uani 1 1 d . . .
C31 C 0.7278(6) 0.9597(3) 1.3313(2) 0.0944(13) Uani 1 1 d . . .
H31A H 0.7290 0.9147 1.3541 0.113 Uiso 1 1 calc R . .
C32 C 0.7290(7) 1.0394(3) 1.3619(2) 0.1057(16) Uani 1 1 d . . .
H32A H 0.7314 1.0500 1.4055 0.127 Uiso 1 1 calc R . .
C33 C 0.7673(5) 0.6063(3) 0.73271(19) 0.0734(10) Uani 1 1 d . . .
C34 C 0.6357(6) 0.6072(3) 0.6952(2) 0.0904(12) Uani 1 1 d . . .
H34A H 0.5532 0.5612 0.6902 0.109 Uiso 1 1 calc R . .
C35 C 0.6243(6) 0.6752(3) 0.6650(3) 0.0989(14) Uani 1 1 d . . .
H35A H 0.5338 0.6754 0.6394 0.119 Uiso 1 1 calc R . .
C36 C 0.7403(6) 0.7410(3) 0.6714(2) 0.0957(14) Uani 1 1 d . . .
H36A H 0.7317 0.7867 0.6499 0.115 Uiso 1 1 calc R . .
C37 C 0.8719(6) 0.7418(3) 0.7094(2) 0.0974(14) Uani 1 1 d . . .
H37A H 0.9538 0.7882 0.7147 0.117 Uiso 1 1 calc R . .
C38 C 0.8827(5) 0.6741(3) 0.7395(2) 0.0834(12) Uani 1 1 d . . .
H38A H 0.9730 0.6748 0.7657 0.100 Uiso 1 1 calc R . .
C39 C 0.7415(5) 0.8417(2) 0.92726(19) 0.0729(10) Uani 1 1 d . . .
C40 C 0.6517(5) 0.8104(3) 0.8676(2) 0.0810(12) Uani 1 1 d . . .
H40A H 0.5892 0.7542 0.8581 0.097 Uiso 1 1 calc R . .
C41 C 0.6508(6) 0.8573(3) 0.8227(2) 0.0953(14) Uani 1 1 d . . .
H41A H 0.5874 0.8335 0.7824 0.114 Uiso 1 1 calc R . .
C42 C 0.7406(6) 0.9400(3) 0.8339(2) 0.0954(14) Uani 1 1 d . . .
C43 C 0.8323(6) 0.9706(3) 0.8932(2) 0.0935(14) Uani 1 1 d . . .
H43A H 0.8968 1.0261 0.9023 0.112 Uiso 1 1 calc R . .
C44 C 0.8330(5) 0.9228(3) 0.9396(2) 0.0842(12) Uani 1 1 d . . .
H44A H 0.8965 0.9459 0.9799 0.101 Uiso 1 1 calc R . .
C45 C 0.7422(4) 1.0710(2) 1.13519(19) 0.0724(10) Uani 1 1 d . . .
C46 C 0.6182(5) 1.0833(3) 1.0979(3) 0.0958(14) Uani 1 1 d . . .
H46A H 0.5266 1.0455 1.0938 0.115 Uiso 1 1 calc R . .
C47 C 0.6298(6) 1.1512(4) 1.0670(3) 0.1010(15) Uani 1 1 d . . .
H47A H 0.5449 1.1603 1.0423 0.121 Uiso 1 1 calc R . .
C48 C 0.7593(6) 1.2051(3) 1.0710(2) 0.0907(13) Uani 1 1 d . . .
H48A H 0.7655 1.2515 1.0495 0.109 Uiso 1 1 calc R . .
C49 C 0.8810(6) 1.1914(3) 1.1067(2) 0.0951(13) Uani 1 1 d . . .
H49A H 0.9726 1.2283 1.1095 0.114 Uiso 1 1 calc R . .
C50 C 0.8724(5) 1.1250(3) 1.1385(2) 0.0859(12) Uani 1 1 d . . .
H50A H 0.9580 1.1165 1.1631 0.103 Uiso 1 1 calc R . .
C51 C 0.7834(4) 0.3199(2) 0.86077(19) 0.0692(10) Uani 1 1 d . . .
C52 C 0.9064(5) 0.2912(3) 0.8801(2) 0.0815(11) Uani 1 1 d . . .
H52A H 0.9959 0.3192 0.8731 0.098 Uiso 1 1 calc R . .
C53 C 0.8987(5) 0.2219(3) 0.9097(2) 0.0847(12) Uani 1 1 d . . .
H53A H 0.9837 0.2032 0.9235 0.102 Uiso 1 1 calc R . .
C54 C 0.7702(5) 0.1799(3) 0.9193(2) 0.0839(12) Uani 1 1 d . . .
H54A H 0.7656 0.1320 0.9393 0.101 Uiso 1 1 calc R . .
C55 C 0.6467(5) 0.2078(3) 0.8997(2) 0.0820(11) Uani 1 1 d . . .
H55A H 0.5571 0.1798 0.9066 0.098 Uiso 1 1 calc R . .
C56 C 0.6552(4) 0.2770(3) 0.8700(2) 0.0762(11) Uani 1 1 d . . .
H56A H 0.5700 0.2951 0.8557 0.091 Uiso 1 1 calc R . .
C57 C 0.7329(4) 0.5368(2) 1.06768(18) 0.0686(10) Uani 1 1 d . . .
C58 C 0.6282(4) 0.5351(3) 1.10387(19) 0.0744(10) Uani 1 1 d . . .
H58A H 0.5605 0.5693 1.0972 0.089 Uiso 1 1 calc R . .
C59 C 0.6218(5) 0.4857(3) 1.1481(2) 0.0804(11) Uani 1 1 d . . .
H59A H 0.5495 0.4860 1.1713 0.096 Uiso 1 1 calc R . .
C60 C 0.7193(5) 0.4347(2) 1.1598(2) 0.0790(11) Uani 1 1 d . . .
C61 C 0.8235(5) 0.4371(3) 1.1258(2) 0.0803(11) Uani 1 1 d . . .
H61A H 0.8925 0.4040 1.1337 0.096 Uiso 1 1 calc R . .
C62 C 0.8309(4) 0.4865(2) 1.08021(19) 0.0730(10) Uani 1 1 d . . .
H62A H 0.9037 0.4860 1.0573 0.088 Uiso 1 1 calc R . .
C63 C 0.7077(4) 0.7849(3) 1.26722(19) 0.0750(10) Uani 1 1 d . . .
C64 C 0.5831(5) 0.7580(3) 1.2874(2) 0.0787(11) Uani 1 1 d . . .
H64A H 0.5076 0.7867 1.2803 0.094 Uiso 1 1 calc R . .
C65 C 0.5675(5) 0.6898(3) 1.3178(2) 0.0876(12) Uani 1 1 d . . .
H65A H 0.4825 0.6723 1.3322 0.105 Uiso 1 1 calc R . .
C66 C 0.6764(5) 0.6473(3) 1.3272(2) 0.0883(12) Uani 1 1 d . . .
H66A H 0.6656 0.5997 1.3475 0.106 Uiso 1 1 calc R . .
C67 C 0.7990(5) 0.6730(3) 1.3076(2) 0.0896(13) Uani 1 1 d . . .
H67A H 0.8737 0.6436 1.3146 0.108 Uiso 1 1 calc R . .
C68 C 0.8161(5) 0.7409(3) 1.2777(2) 0.0779(11) Uani 1 1 d . . .
H68A H 0.9023 0.7581 1.2641 0.094 Uiso 1 1 calc R . .
C69 C 0.7348(8) 0.9913(4) 0.7834(3) 0.1154(18) Uani 1 1 d . . .
H69A H 0.6596 0.9576 0.7458 0.138 Uiso 1 1 calc R . .
H69B H 0.7069 1.0450 0.7982 0.138 Uiso 1 1 calc R . .
C70 C 0.8695(8) 1.0130(5) 0.7664(4) 0.139(2) Uani 1 1 d . . .
H70A H 0.9046 0.9601 0.7577 0.166 Uiso 1 1 calc R . .
H70B H 0.9413 1.0538 0.8022 0.166 Uiso 1 1 calc R . .
C71 C 0.8583(8) 1.0550(5) 0.7067(4) 0.131(2) Uani 1 1 d . . .
H71A H 0.8002 1.0981 0.7112 0.158 Uiso 1 1 calc R . .
H71B H 0.9566 1.0862 0.7060 0.158 Uiso 1 1 calc R . .
C72 C 0.7943(11) 0.9947(5) 0.6464(4) 0.151(3) Uani 1 1 d . . .
H72A H 0.6989 0.9603 0.6480 0.182 Uiso 1 1 calc R . .
H72B H 0.8565 0.9543 0.6402 0.182 Uiso 1 1 calc R . .
C73 C 0.7749(10) 1.0373(5) 0.5907(4) 0.145(2) Uani 1 1 d . . .
H73A H 0.7624 0.9937 0.5520 0.174 Uiso 1 1 calc R . .
H73B H 0.8639 1.0825 0.5949 0.174 Uiso 1 1 calc R . .
C74 C 0.6437(9) 1.0790(5) 0.5833(3) 0.141(3) Uani 1 1 d . . .
H74A H 0.5536 1.0330 0.5746 0.169 Uiso 1 1 calc R . .
H74B H 0.6508 1.1183 0.6235 0.169 Uiso 1 1 calc R . .
C75 C 0.6346(9) 1.1289(5) 0.5314(3) 0.138(2) Uani 1 1 d . . .
H75A H 0.7265 1.1733 0.5395 0.166 Uiso 1 1 calc R . .
H75B H 0.6250 1.0889 0.4912 0.166 Uiso 1 1 calc R . .
C76 C 0.5120(8) 1.1725(6) 0.5239(4) 0.149(3) Uani 1 1 d . . .
H76A H 0.5228 1.2152 0.5629 0.178 Uiso 1 1 calc R . .
H76B H 0.4192 1.1291 0.5164 0.178 Uiso 1 1 calc R . .
C77 C 0.5110(10) 1.2179(8) 0.4688(4) 0.179(3) Uani 1 1 d . . .
H77A H 0.4291 1.2448 0.4635 0.268 Uiso 1 1 calc R . .
H77B H 0.5019 1.1758 0.4303 0.268 Uiso 1 1 calc R . .
H77C H 0.6014 1.2625 0.4770 0.268 Uiso 1 1 calc R . .
C78 C 0.7128(6) 0.3816(3) 1.2091(2) 0.0901(13) Uani 1 1 d . . .
H78A H 0.7502 0.3305 1.1970 0.108 Uiso 1 1 calc R . .
H78B H 0.6104 0.3605 1.2100 0.108 Uiso 1 1 calc R . .
C79 C 0.7968(5) 0.4289(3) 1.2743(2) 0.0882(12) Uani 1 1 d . . .
H79A H 0.7540 0.4772 1.2875 0.106 Uiso 1 1 calc R . .
H79B H 0.8971 0.4542 1.2724 0.106 Uiso 1 1 calc R . .
C80 C 0.8022(6) 0.3754(3) 1.3239(2) 0.0992(14) Uani 1 1 d . . .
H80A H 0.8529 0.3302 1.3129 0.119 Uiso 1 1 calc R . .
H80B H 0.7022 0.3462 1.3237 0.119 Uiso 1 1 calc R . .
C81 C 0.8772(8) 0.4267(5) 1.3896(3) 0.126(2) Uani 1 1 d . . .
H81A H 0.9767 0.4563 1.3893 0.151 Uiso 1 1 calc R . .
H81B H 0.8261 0.4720 1.4002 0.151 Uiso 1 1 calc R . .
C82 C 0.8857(9) 0.3762(5) 1.4408(3) 0.129(2) Uani 1 1 d . . .
H82A H 0.7895 0.3375 1.4363 0.155 Uiso 1 1 calc R . .
H82B H 0.9112 0.4166 1.4821 0.155 Uiso 1 1 calc R . .
C83 C 0.9958(9) 0.3229(6) 1.4393(3) 0.146(2) Uani 1 1 d . . .
H83A H 1.0923 0.3624 1.4461 0.175 Uiso 1 1 calc R . .
H83B H 0.9734 0.2856 1.3969 0.175 Uiso 1 1 calc R . .
C84 C 1.0029(8) 0.2657(6) 1.4883(3) 0.137(2) Uani 1 1 d . . .
H84A H 1.0321 0.3034 1.5308 0.164 Uiso 1 1 calc R . .
H84B H 0.9047 0.2292 1.4835 0.164 Uiso 1 1 calc R . .
C85 C 1.1006(10) 0.2103(6) 1.4846(4) 0.149(3) Uani 1 1 d . . .
H85A H 1.1997 0.2470 1.4920 0.179 Uiso 1 1 calc R . .
H85B H 1.0752 0.1753 1.4413 0.179 Uiso 1 1 calc R . .
C86 C 1.1019(10) 0.1512(6) 1.5291(4) 0.149(3) Uani 1 1 d . . .
H86A H 1.1770 0.1200 1.5253 0.223 Uiso 1 1 calc R . .
H86B H 1.0075 0.1099 1.5192 0.223 Uiso 1 1 calc R . .
H86C H 1.1220 0.1847 1.5721 0.223 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
C1 C2 1.362(6) . ?
C1 C17 1.413(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.406(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.418(5) . ?
C3 C19 1.452(6) . ?
C4 C5 1.374(6) . ?
C4 C33 1.497(6) . ?
C5 C6 1.440(5) . ?
C5 C21 1.461(5) . ?
C6 C7 1.331(5) . ?
C6 H6A 0.9500 . ?
C7 C23 1.451(5) . ?
C7 C8 1.473(5) . ?
C8 C9 1.365(5) . ?
C8 C25 1.411(6) . ?
C9 C10 1.469(6) . ?
C9 C39 1.476(6) . ?
C10 C11 1.375(5) . ?
C10 C26 1.449(6) . ?
C11 C12 1.401(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.412(5) . ?
C12 C28 1.463(6) . ?
C13 C14 1.376(6) . ?
C13 C45 1.524(6) . ?
C14 C15 1.438(5) . ?
C14 C30 1.452(6) . ?
C15 C16 1.334(6) . ?
C15 H15A 0.9500 . ?
C16 C32 1.418(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.356(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.422(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.384(6) . ?
C20 C21 1.407(5) . ?
C20 C51 1.507(5) . ?
C21 C22 1.410(5) . ?
C22 C23 1.369(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.472(5) . ?
C24 C25 1.387(5) . ?
C24 C57 1.457(6) . ?
C25 C26 1.472(5) . ?
C26 C27 1.343(5) . ?
C27 C28 1.437(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.378(6) . ?
C29 C30 1.422(6) . ?
C29 C63 1.505(6) . ?
C30 C31 1.414(6) . ?
C31 C32 1.355(7) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C38 1.364(6) . ?
C33 C34 1.388(6) . ?
C34 C35 1.391(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.350(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.385(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.383(6) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.378(6) . ?
C39 C40 1.386(6) . ?
C40 C41 1.344(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.395(8) . ?
C41 H41A 0.9500 . ?
C42 C43 1.386(7) . ?
C42 C69 1.495(7) . ?
C43 C44 1.380(6) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C50 1.363(6) . ?
C45 C46 1.393(6) . ?
C46 C47 1.383(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.355(8) . ?
C47 H47A 0.9500 . ?
C48 C49 1.369(7) . ?
C48 H48A 0.9500 . ?
C49 C50 1.375(6) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C56 1.367(6) . ?
C51 C52 1.388(5) . ?
C52 C53 1.384(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.369(6) . ?
C53 H53A 0.9500 . ?
C54 C55 1.386(6) . ?
C54 H54A 0.9500 . ?
C55 C56 1.383(6) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C62 1.393(5) . ?
C57 C58 1.414(6) . ?
C58 C59 1.363(6) . ?
C58 H58A 0.9500 . ?
C59 C60 1.395(6) . ?
C59 H59A 0.9500 . ?
C60 C61 1.376(6) . ?
C60 C78 1.499(6) . ?
C61 C62 1.389(6) . ?
C61 H61A 0.9500 . ?
C62 H62A 0.9500 . ?
C63 C64 1.386(6) . ?
C63 C68 1.393(5) . ?
C64 C65 1.380(6) . ?
C64 H64A 0.9500 . ?
C65 C66 1.380(6) . ?
C65 H65A 0.9500 . ?
C66 C67 1.358(7) . ?
C66 H66A 0.9500 . ?
C67 C68 1.370(6) . ?
C67 H67A 0.9500 . ?
C68 H68A 0.9500 . ?
C69 C70 1.425(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.576(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.459(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.507(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.557(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.507(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.503(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.522(10) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.505(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.504(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.512(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.501(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.510(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.538(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.440(10) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.480(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C17 118.2(4) . . ?
C2 C1 H1A 120.9 . . ?
C17 C1 H1A 120.9 . . ?
C1 C2 C3 122.9(4) . . ?
C1 C2 H2A 118.6 . . ?
C3 C2 H2A 118.6 . . ?
C2 C3 C4 122.8(4) . . ?
C2 C3 C19 119.1(3) . . ?
C4 C3 C19 118.1(4) . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 C33 120.4(3) . . ?
C3 C4 C33 118.8(4) . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 C21 121.5(3) . . ?
C6 C5 C21 117.0(4) . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C6 C7 C23 122.0(3) . . ?
C6 C7 C8 133.6(3) . . ?
C23 C7 C8 104.4(3) . . ?
C9 C8 C25 112.0(3) . . ?
C9 C8 C7 139.0(4) . . ?
C25 C8 C7 108.6(3) . . ?
C8 C9 C10 106.1(4) . . ?
C8 C9 C39 127.9(4) . . ?
C10 C9 C39 126.1(3) . . ?
C11 C10 C26 119.3(4) . . ?
C11 C10 C9 131.0(4) . . ?
C26 C10 C9 109.7(3) . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C11 C12 C13 121.3(4) . . ?
C11 C12 C28 120.3(3) . . ?
C13 C12 C28 118.3(4) . . ?
C14 C13 C12 121.7(4) . . ?
C14 C13 C45 120.4(3) . . ?
C12 C13 C45 117.9(3) . . ?
C13 C14 C15 123.1(4) . . ?
C13 C14 C30 120.2(3) . . ?
C15 C14 C30 116.7(4) . . ?
C16 C15 C14 121.9(4) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C32 121.1(4) . . ?
C15 C16 H16A 119.5 . . ?
C32 C16 H16A 119.5 . . ?
C18 C17 C1 121.2(3) . . ?
C18 C17 H17A 119.4 . . ?
C1 C17 H17A 119.4 . . ?
C17 C18 C19 122.6(4) . . ?
C17 C18 H18A 118.7 . . ?
C19 C18 H18A 118.7 . . ?
C20 C19 C18 123.5(3) . . ?
C20 C19 C3 120.5(3) . . ?
C18 C19 C3 116.0(4) . . ?
C19 C20 C21 121.7(3) . . ?
C19 C20 C51 120.3(3) . . ?
C21 C20 C51 118.0(3) . . ?
C20 C21 C22 122.9(3) . . ?
C20 C21 C5 117.3(3) . . ?
C22 C21 C5 119.8(3) . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C7 118.8(3) . . ?
C22 C23 C24 131.7(3) . . ?
C7 C23 C24 109.5(3) . . ?
C25 C24 C57 128.7(4) . . ?
C25 C24 C23 106.1(3) . . ?
C57 C24 C23 125.2(3) . . ?
C24 C25 C8 111.3(3) . . ?
C24 C25 C26 140.2(4) . . ?
C8 C25 C26 108.2(3) . . ?
C27 C26 C10 121.2(3) . . ?
C27 C26 C25 134.7(4) . . ?
C10 C26 C25 104.0(3) . . ?
C26 C27 C28 121.6(3) . . ?
C26 C27 H27A 119.2 . . ?
C28 C27 H27A 119.2 . . ?
C29 C28 C27 123.2(3) . . ?
C29 C28 C12 120.0(3) . . ?
C27 C28 C12 116.7(3) . . ?
C28 C29 C30 121.2(4) . . ?
C28 C29 C63 120.3(3) . . ?
C30 C29 C63 118.4(4) . . ?
C31 C30 C29 122.6(4) . . ?
C31 C30 C14 118.8(4) . . ?
C29 C30 C14 118.5(4) . . ?
C32 C31 C30 121.6(5) . . ?
C32 C31 H31A 119.2 . . ?
C30 C31 H31A 119.2 . . ?
C31 C32 C16 119.8(4) . . ?
C31 C32 H32A 120.1 . . ?
C16 C32 H32A 120.1 . . ?
C38 C33 C34 118.3(4) . . ?
C38 C33 C4 121.7(4) . . ?
C34 C33 C4 120.0(4) . . ?
C33 C34 C35 120.0(5) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C36 C35 C34 120.9(5) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C35 C36 C37 119.8(4) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
C38 C37 C36 119.2(5) . . ?
C38 C37 H37A 120.4 . . ?
C36 C37 H37A 120.4 . . ?
C33 C38 C37 121.8(4) . . ?
C33 C38 H38A 119.1 . . ?
C37 C38 H38A 119.1 . . ?
C44 C39 C40 118.0(4) . . ?
C44 C39 C9 121.8(4) . . ?
C40 C39 C9 120.2(4) . . ?
C41 C40 C39 121.8(5) . . ?
C41 C40 H40A 119.1 . . ?
C39 C40 H40A 119.1 . . ?
C40 C41 C42 121.6(5) . . ?
C40 C41 H41A 119.2 . . ?
C42 C41 H41A 119.2 . . ?
C43 C42 C41 116.4(4) . . ?
C43 C42 C69 123.2(5) . . ?
C41 C42 C69 120.4(5) . . ?
C44 C43 C42 122.1(5) . . ?
C44 C43 H43A 118.9 . . ?
C42 C43 H43A 118.9 . . ?
C39 C44 C43 120.0(5) . . ?
C39 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C50 C45 C46 118.8(4) . . ?
C50 C45 C13 120.7(4) . . ?
C46 C45 C13 120.4(4) . . ?
C47 C46 C45 119.2(5) . . ?
C47 C46 H46A 120.4 . . ?
C45 C46 H46A 120.4 . . ?
C48 C47 C46 121.6(5) . . ?
C48 C47 H47A 119.2 . . ?
C46 C47 H47A 119.2 . . ?
C47 C48 C49 118.8(5) . . ?
C47 C48 H48A 120.6 . . ?
C49 C48 H48A 120.6 . . ?
C48 C49 C50 120.9(5) . . ?
C48 C49 H49A 119.6 . . ?
C50 C49 H49A 119.6 . . ?
C45 C50 C49 120.7(4) . . ?
C45 C50 H50A 119.6 . . ?
C49 C50 H50A 119.6 . . ?
C56 C51 C52 118.8(4) . . ?
C56 C51 C20 119.7(3) . . ?
C52 C51 C20 121.6(4) . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H52A 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C54 C53 C52 120.8(4) . . ?
C54 C53 H53A 119.6 . . ?
C52 C53 H53A 119.6 . . ?
C53 C54 C55 119.5(4) . . ?
C53 C54 H54A 120.3 . . ?
C55 C54 H54A 120.3 . . ?
C56 C55 C54 119.4(4) . . ?
C56 C55 H55A 120.3 . . ?
C54 C55 H55A 120.3 . . ?
C51 C56 C55 121.6(4) . . ?
C51 C56 H56A 119.2 . . ?
C55 C56 H56A 119.2 . . ?
C62 C57 C58 116.6(4) . . ?
C62 C57 C24 122.8(3) . . ?
C58 C57 C24 120.5(3) . . ?
C59 C58 C57 121.8(4) . . ?
C59 C58 H58A 119.1 . . ?
C57 C58 H58A 119.1 . . ?
C58 C59 C60 121.2(4) . . ?
C58 C59 H59A 119.4 . . ?
C60 C59 H59A 119.4 . . ?
C61 C60 C59 117.6(4) . . ?
C61 C60 C78 121.5(4) . . ?
C59 C60 C78 120.9(4) . . ?
C60 C61 C62 122.0(4) . . ?
C60 C61 H61A 119.0 . . ?
C62 C61 H61A 119.0 . . ?
C61 C62 C57 120.8(4) . . ?
C61 C62 H62A 119.6 . . ?
C57 C62 H62A 119.6 . . ?
C64 C63 C68 118.4(4) . . ?
C64 C63 C29 120.1(3) . . ?
C68 C63 C29 121.5(4) . . ?
C65 C64 C63 120.8(4) . . ?
C65 C64 H64A 119.6 . . ?
C63 C64 H64A 119.6 . . ?
C66 C65 C64 119.4(4) . . ?
C66 C65 H65A 120.3 . . ?
C64 C65 H65A 120.3 . . ?
C67 C66 C65 120.4(4) . . ?
C67 C66 H66A 119.8 . . ?
C65 C66 H66A 119.8 . . ?
C66 C67 C68 120.7(4) . . ?
C66 C67 H67A 119.7 . . ?
C68 C67 H67A 119.7 . . ?
C67 C68 C63 120.3(4) . . ?
C67 C68 H68A 119.8 . . ?
C63 C68 H68A 119.8 . . ?
C70 C69 C42 112.6(5) . . ?
C70 C69 H69A 109.1 . . ?
C42 C69 H69A 109.1 . . ?
C70 C69 H69B 109.1 . . ?
C42 C69 H69B 109.1 . . ?
H69A C69 H69B 107.8 . . ?
C69 C70 C71 112.7(5) . . ?
C69 C70 H70A 109.0 . . ?
C71 C70 H70A 109.0 . . ?
C69 C70 H70B 109.0 . . ?
C71 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
C72 C71 C70 115.3(7) . . ?
C72 C71 H71A 108.4 . . ?
C70 C71 H71A 108.4 . . ?
C72 C71 H71B 108.4 . . ?
C70 C71 H71B 108.4 . . ?
H71A C71 H71B 107.5 . . ?
C71 C72 C73 114.1(7) . . ?
C71 C72 H72A 108.7 . . ?
C73 C72 H72A 108.7 . . ?
C71 C72 H72B 108.7 . . ?
C73 C72 H72B 108.7 . . ?
H72A C72 H72B 107.6 . . ?
C72 C73 C74 114.0(6) . . ?
C72 C73 H73A 108.7 . . ?
C74 C73 H73A 108.7 . . ?
C72 C73 H73B 108.7 . . ?
C74 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?
C75 C74 C73 113.3(6) . . ?
C75 C74 H74A 108.9 . . ?
C73 C74 H74A 108.9 . . ?
C75 C74 H74B 108.9 . . ?
C73 C74 H74B 108.9 . . ?
H74A C74 H74B 107.7 . . ?
C76 C75 C74 115.1(6) . . ?
C76 C75 H75A 108.5 . . ?
C74 C75 H75A 108.5 . . ?
C76 C75 H75B 108.5 . . ?
C74 C75 H75B 108.5 . . ?
H75A C75 H75B 107.5 . . ?
C75 C76 C77 110.2(7) . . ?
C75 C76 H76A 109.6 . . ?
C77 C76 H76A 109.6 . . ?
C75 C76 H76B 109.6 . . ?
C77 C76 H76B 109.6 . . ?
H76A C76 H76B 108.1 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C60 C78 C79 114.4(4) . . ?
C60 C78 H78A 108.7 . . ?
C79 C78 H78A 108.7 . . ?
C60 C78 H78B 108.7 . . ?
C79 C78 H78B 108.7 . . ?
H78A C78 H78B 107.6 . . ?
C78 C79 C80 115.7(4) . . ?
C78 C79 H79A 108.4 . . ?
C80 C79 H79A 108.4 . . ?
C78 C79 H79B 108.4 . . ?
C80 C79 H79B 108.4 . . ?
H79A C79 H79B 107.4 . . ?
C79 C80 C81 114.0(5) . . ?
C79 C80 H80A 108.8 . . ?
C81 C80 H80A 108.8 . . ?
C79 C80 H80B 108.8 . . ?
C81 C80 H80B 108.8 . . ?
H80A C80 H80B 107.6 . . ?
C82 C81 C80 116.0(6) . . ?
C82 C81 H81A 108.3 . . ?
C80 C81 H81A 108.3 . . ?
C82 C81 H81B 108.3 . . ?
C80 C81 H81B 108.3 . . ?
H81A C81 H81B 107.4 . . ?
C81 C82 C83 112.5(6) . . ?
C81 C82 H82A 109.1 . . ?
C83 C82 H82A 109.1 . . ?
C81 C82 H82B 109.1 . . ?
C83 C82 H82B 109.1 . . ?
H82A C82 H82B 107.8 . . ?
C82 C83 C84 114.8(6) . . ?
C82 C83 H83A 108.6 . . ?
C84 C83 H83A 108.6 . . ?
C82 C83 H83B 108.6 . . ?
C84 C83 H83B 108.6 . . ?
H83A C83 H83B 107.5 . . ?
C85 C84 C83 115.2(6) . . ?
C85 C84 H84A 108.5 . . ?
C83 C84 H84A 108.5 . . ?
C85 C84 H84B 108.5 . . ?
C83 C84 H84B 108.5 . . ?
H84A C84 H84B 107.5 . . ?
C84 C85 C86 115.6(6) . . ?
C84 C85 H85A 108.4 . . ?
C86 C85 H85A 108.4 . . ?
C84 C85 H85B 108.4 . . ?
C86 C85 H85B 108.4 . . ?
H85A C85 H85B 107.4 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        63.68
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.080


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 141 50 ' '
2 0.409 0.662 -0.003 11 0 ' '
3 0.590 0.338 0.003 11 0 ' '
_platon_squeeze_details          
;

A small amount of spatially delocalized electron density (50 electrons per cell)
 in the lattice was found due to the uncharacterizable disordered solvent. The
 solvent contribution was thus modeled using SQUEEZE in the Platon program suite
 (Spek, A. J. Appl. Crystallogr. 2003, 36, 7). Whereas relevant, the formula
 presents this compound is after SQUEEZE.

;

_exptl_crystal_recrystallization_method 
'slow diffusion of methanol or acetonitrile into a chloroform solution'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive, Light-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1008484'
