# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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
#  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_05097a

_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C119 H96 N2 O3'
_chemical_formula_weight         1601.98

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   42.9951(16)
_cell_length_b                   9.1135(3)
_cell_length_c                   12.2084(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.498(4)
_cell_angle_gamma                90.00
_cell_volume                     4586.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8597
_cell_measurement_theta_min      3.7729
_cell_measurement_theta_max      66.7593

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8217
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector_area_resol_mean 10.5058
_diffrn_reflns_number            12899
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         63.99
_reflns_number_total             5734
_reflns_number_gt                5634
_reflns_threshold_expression     >2sigma(I)

_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)+(0.1003P)²+3.4832P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(13)
_refine_ls_number_reflns         5734
_refine_ls_number_parameters     617
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1552
_refine_ls_wR_factor_gt          0.1532
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.082
_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
C55 C 0.46959(10) 0.2602(6) 0.7765(4) 0.0608(12) Uani 0.843(6) 1 d PDU A 1
N1 N 0.45358(11) 0.1574(6) 0.7529(5) 0.0903(16) Uani 0.843(6) 1 d PDU A 1
C1 C 0.49168(8) 0.3907(5) 0.8039(3) 0.0539(8) Uani 0.843(6) 1 d PDU A 1
C28 C 0.48061(9) 0.5298(5) 0.7860(3) 0.0553(9) Uani 0.843(6) 1 d PU A 1
H28A H 0.4966 0.6044 0.7962 0.066 Uiso 0.843(6) 1 calc PR A 1
C55' C 0.5020(5) 0.6611(17) 0.784(2) 0.061(3) Uani 0.157(6) 1 d PDU A 2
N1' N 0.5173(5) 0.7575(17) 0.783(2) 0.074(4) Uani 0.157(6) 1 d PDU A 2
C1' C 0.48061(9) 0.5298(5) 0.7860(3) 0.0553(9) Uani 0.157(6) 1 d PDU A 2
C28' C 0.49168(8) 0.3907(5) 0.8039(3) 0.0539(8) Uani 0.157(6) 1 d PU A 2
H28B H 0.4765 0.3124 0.7910 0.065 Uiso 0.157(6) 1 calc PR A 2
C2 C 0.52704(8) 0.3559(5) 0.8433(3) 0.0513(10) Uani 1 1 d . . .
C58 C 0.5268(4) 0.815(2) 0.7219(15) 0.118(4) Uani 0.427(9) 1 d PDU B 1
H58A H 0.5391 0.8970 0.7602 0.177 Uiso 0.427(9) 1 d PR B 1
H58B H 0.5045 0.8427 0.6911 0.177 Uiso 0.427(9) 1 d PR B 1
H58C H 0.5283 0.7358 0.7754 0.177 Uiso 0.427(9) 1 d PR B 1
C56 C 0.5400(4) 0.7627(17) 0.6383(12) 0.123(4) Uani 0.427(9) 1 d PDU B 1
C57 C 0.5246(4) 0.6396(18) 0.5778(13) 0.119(4) Uani 0.427(9) 1 d PDU B 1
H57A H 0.5358 0.6089 0.5221 0.179 Uiso 0.427(9) 1 d PR B 1
H57B H 0.5022 0.6674 0.5377 0.179 Uiso 0.427(9) 1 d PR B 1
H57C H 0.5244 0.5582 0.6302 0.179 Uiso 0.427(9) 1 d PR B 1
O1 O 0.5658(3) 0.8223(15) 0.6194(10) 0.137(4) Uani 0.427(9) 1 d PDU B 1
O1' O 0.5131(5) 0.863(3) 0.652(2) 0.302(8) Uani 0.573(9) 1 d PDU B 2
C56' C 0.5135(5) 0.965(3) 0.5773(18) 0.303(8) Uani 0.573(9) 1 d PDU . 2
C57' C 0.5409(6) 1.006(4) 0.548(3) 0.303(8) Uani 0.573(9) 1 d PDU . 2
H57D H 0.5597 0.9484 0.5854 0.454 Uiso 0.573(9) 1 d PR B 2
H57E H 0.5363 0.9958 0.4671 0.454 Uiso 0.573(9) 1 d PR B 2
H57F H 0.5451 1.1073 0.5691 0.454 Uiso 0.573(9) 1 d PR B 2
C58' C 0.4856(6) 1.053(3) 0.523(2) 0.303(8) Uani 0.573(9) 1 d PDU . 2
H58D H 0.4680 1.0167 0.5490 0.455 Uiso 0.573(9) 1 d PR B 2
H58E H 0.4892 1.1550 0.5436 0.455 Uiso 0.573(9) 1 d PR B 2
H58F H 0.4804 1.0435 0.4417 0.455 Uiso 0.573(9) 1 d PR B 2
C3 C 0.53819(7) 0.2251(5) 0.8113(3) 0.0472(9) Uani 1 1 d . A .
H3 H 0.5232 0.1567 0.7666 0.057 Uiso 1 1 calc R . .
C4 C 0.57107(7) 0.1929(4) 0.8438(3) 0.0397(8) Uani 1 1 d . . .
H4 H 0.5784 0.1033 0.8200 0.048 Uiso 1 1 calc R A .
C5 C 0.59355(7) 0.2901(4) 0.9111(2) 0.0317(7) Uani 1 1 d . A .
C6 C 0.58250(8) 0.4187(4) 0.9467(3) 0.0400(8) Uani 1 1 d . . .
H6 H 0.5974 0.4848 0.9944 0.048 Uiso 1 1 calc R A .
C7 C 0.54931(8) 0.4521(5) 0.9128(3) 0.0509(10) Uani 1 1 d . A .
H7 H 0.5419 0.5410 0.9374 0.061 Uiso 1 1 calc R . .
C8 C 0.62913(6) 0.2541(4) 0.9478(2) 0.0302(7) Uani 1 1 d . . .
C9 C 0.64550(7) 0.2274(4) 0.8709(2) 0.0308(7) Uani 1 1 d . A .
C10 C 0.63013(6) 0.2495(4) 0.7452(2) 0.0332(7) Uani 1 1 d . . .
C11 C 0.61442(8) 0.3786(4) 0.7011(3) 0.0433(8) Uani 1 1 d . A .
H11 H 0.6130 0.4558 0.7517 0.052 Uiso 1 1 calc R . .
C12 C 0.60084(9) 0.3969(5) 0.5849(3) 0.0543(10) Uani 1 1 d . . .
H12 H 0.5901 0.4860 0.5563 0.065 Uiso 1 1 calc R A .
C13 C 0.60285(9) 0.2860(6) 0.5105(3) 0.0600(11) Uani 1 1 d . A .
H13 H 0.5934 0.2980 0.4306 0.072 Uiso 1 1 calc R . .
C14 C 0.61853(10) 0.1587(5) 0.5524(3) 0.0565(10) Uani 1 1 d . . .
H14 H 0.6201 0.0823 0.5012 0.068 Uiso 1 1 calc R A .
C15 C 0.63220(8) 0.1399(5) 0.6685(3) 0.0449(9) Uani 1 1 d . A .
H15 H 0.6431 0.0509 0.6962 0.054 Uiso 1 1 calc R . .
C16 C 0.67939(6) 0.1693(4) 0.9011(2) 0.0294(6) Uani 1 1 d . . .
C17 C 0.68897(7) 0.0501(4) 0.9748(2) 0.0319(7) Uani 1 1 d . A .
H17 H 0.6742 0.0071 1.0102 0.038 Uiso 1 1 calc R . .
C18 C 0.72010(7) -0.0054(4) 0.9960(3) 0.0379(8) Uani 1 1 d . . .
H18 H 0.7264 -0.0869 1.0459 0.046 Uiso 1 1 calc R A .
C19 C 0.74196(7) 0.0552(4) 0.9462(3) 0.0408(8) Uani 1 1 d . A .
H19 H 0.7634 0.0169 0.9628 0.049 Uiso 1 1 calc R . .
C20 C 0.73281(7) 0.1712(4) 0.8724(3) 0.0367(7) Uani 1 1 d . . .
H20 H 0.7477 0.2123 0.8365 0.044 Uiso 1 1 calc R A .
C21 C 0.70192(7) 0.2281(4) 0.8505(2) 0.0339(7) Uani 1 1 d . A .
H21 H 0.6958 0.3090 0.7999 0.041 Uiso 1 1 calc R . .
C22 C 0.64377(7) 0.2500(4) 1.0757(2) 0.0328(7) Uani 1 1 d . A .
C23 C 0.62569(7) 0.1880(4) 1.1426(2) 0.0358(7) Uani 1 1 d . . .
H23 H 0.6050 0.1473 1.1063 0.043 Uiso 1 1 calc R A .
C24 C 0.63722(8) 0.1844(4) 1.2602(3) 0.0434(8) Uani 1 1 d . A .
H24 H 0.6246 0.1403 1.3038 0.052 Uiso 1 1 calc R . .
C25 C 0.66671(9) 0.2442(5) 1.3140(3) 0.0486(9) Uani 1 1 d . . .
H25 H 0.6746 0.2426 1.3949 0.058 Uiso 1 1 calc R A .
C26 C 0.68511(8) 0.3075(4) 1.2493(3) 0.0488(10) Uani 1 1 d . A .
H26 H 0.7056 0.3500 1.2864 0.059 Uiso 1 1 calc R . .
C27 C 0.67367(7) 0.3088(4) 1.1304(3) 0.0382(8) Uani 1 1 d . . .
H27 H 0.6866 0.3505 1.0868 0.046 Uiso 1 1 calc R A .
C29 C 0.44679(8) 0.5792(5) 0.7526(3) 0.0500(10) Uani 1 1 d . . .
C30 C 0.42170(8) 0.5010(4) 0.7769(3) 0.0430(8) Uani 1 1 d . A .
H30 H 0.4262 0.4096 0.8155 0.052 Uiso 1 1 calc R . .
C31 C 0.39034(7) 0.5550(4) 0.7453(2) 0.0341(7) Uani 1 1 d . . .
H31 H 0.3736 0.5007 0.7637 0.041 Uiso 1 1 calc R A .
C32 C 0.38293(6) 0.6866(4) 0.6876(2) 0.0307(7) Uani 1 1 d . A .
C33 C 0.40768(7) 0.7652(5) 0.6617(3) 0.0471(9) Uani 1 1 d . . .
H33 H 0.4029 0.8548 0.6205 0.057 Uiso 1 1 calc R A .
C34 C 0.43929(8) 0.7133(5) 0.6958(3) 0.0537(10) Uani 1 1 d . A .
H34 H 0.4561 0.7698 0.6803 0.064 Uiso 1 1 calc R . .
C35 C 0.34872(6) 0.7410(4) 0.6503(2) 0.0287(6) Uani 1 1 d . . .
C36 C 0.33121(6) 0.7633(4) 0.7252(2) 0.0273(6) Uani 1 1 d . A .
C37 C 0.34462(6) 0.7535(4) 0.8512(2) 0.0289(6) Uani 1 1 d . . .
C38 C 0.37438(7) 0.8163(4) 0.9103(3) 0.0360(7) Uani 1 1 d . A .
H38 H 0.3870 0.8651 0.8691 0.043 Uiso 1 1 calc R . .
C39 C 0.38557(8) 0.8077(4) 1.0289(3) 0.0443(9) Uani 1 1 d . . .
H39 H 0.4059 0.8502 1.0679 0.053 Uiso 1 1 calc R A .
C40 C 0.36746(8) 0.7381(5) 1.0903(3) 0.0466(9) Uani 1 1 d . A .
H40 H 0.3751 0.7336 1.1713 0.056 Uiso 1 1 calc R . .
C41 C 0.33830(8) 0.6754(4) 1.0340(3) 0.0410(8) Uani 1 1 d . . .
H41 H 0.3260 0.6257 1.0759 0.049 Uiso 1 1 calc R A .
C42 C 0.32681(7) 0.6844(4) 0.9159(2) 0.0331(7) Uani 1 1 d . A .
H42 H 0.3063 0.6425 0.8782 0.040 Uiso 1 1 calc R . .
C43 C 0.29566(6) 0.7968(4) 0.6835(2) 0.0270(6) Uani 1 1 d . . .
C44 C 0.28339(7) 0.9250(4) 0.7162(2) 0.0313(7) Uani 1 1 d . A .
H44 H 0.2975 0.9901 0.7680 0.038 Uiso 1 1 calc R . .
C45 C 0.25050(7) 0.9594(4) 0.6737(3) 0.0375(7) Uani 1 1 d . . .
H45 H 0.2424 1.0485 0.6952 0.045 Uiso 1 1 calc R A .
C46 C 0.22970(7) 0.8628(4) 0.5997(3) 0.0401(8) Uani 1 1 d . A .
H46 H 0.2073 0.8854 0.5706 0.048 Uiso 1 1 calc R . .
C47 C 0.24173(7) 0.7339(4) 0.5688(2) 0.0375(8) Uani 1 1 d . . .
H47 H 0.2275 0.6676 0.5188 0.045 Uiso 1 1 calc R A .
C48 C 0.27424(7) 0.7002(4) 0.6098(2) 0.0322(7) Uani 1 1 d . A .
H48 H 0.2822 0.6109 0.5879 0.039 Uiso 1 1 calc R . .
C49 C 0.33503(6) 0.7608(4) 0.5245(2) 0.0291(6) Uani 1 1 d . A .
C50 C 0.33967(7) 0.6532(4) 0.4504(3) 0.0377(7) Uani 1 1 d . . .
H50 H 0.3522 0.5689 0.4804 0.045 Uiso 1 1 calc R A .
C51 C 0.32626(8) 0.6666(5) 0.3331(3) 0.0425(8) Uani 1 1 d . A .
H51 H 0.3294 0.5909 0.2838 0.051 Uiso 1 1 calc R . .
C52 C 0.30829(8) 0.7897(5) 0.2877(3) 0.0428(8) Uani 1 1 d . . .
H52 H 0.2989 0.7985 0.2076 0.051 Uiso 1 1 calc R A .
C53 C 0.30412(8) 0.8993(4) 0.3600(3) 0.0423(8) Uani 1 1 d . A .
H53 H 0.2921 0.9846 0.3293 0.051 Uiso 1 1 calc R . .
C54 C 0.31739(7) 0.8861(4) 0.4773(3) 0.0353(7) Uani 1 1 d . . .
H54 H 0.3145 0.9629 0.5261 0.042 Uiso 1 1 calc R A .
C59 C 0.5000 0.854(2) 1.0000 0.156(4) Uani 1 2 d SU . .
C60 C 0.4707(2) 0.9084(15) 0.9928(9) 0.186(4) Uani 1 1 d U . .
H60A H 0.4695 0.9345 1.0693 0.279 Uiso 1 1 calc R . .
H60B H 0.4542 0.8347 0.9593 0.279 Uiso 1 1 calc R . .
H60C H 0.4670 0.9962 0.9444 0.279 Uiso 1 1 calc R . .
O2 O 0.5000 0.7098(13) 1.0000 0.188(4) Uani 1 2 d S . .


_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
C55 N1 1.150(7) . ?
C55 C1 1.499(6) . ?
C1 C28 1.350(6) . ?
C1 C2 1.493(5) . ?
C28 C29 1.465(4) . ?
C28 H28A 0.9500 . ?
C55' N1' 1.101(2) . ?
C55' H58C 1.3512 . ?
N1' H58B 1.3513 . ?
N1' H58C 0.5443 . ?
C2 C3 1.382(6) . ?
C2 C7 1.394(6) . ?
C58 C56 1.385(16) . ?
C58 H58A 0.9599 . ?
C58 H58B 0.9601 . ?
C58 H58C 0.9601 . ?
C56 O1 1.312(14) . ?
C56 C57 1.402(16) . ?
C57 H57A 0.9801 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O1 H57D 1.2250 . ?
O1' C56' 1.310(2) . ?
O1' H58B 0.7024 . ?
C56' C57' 1.373(18) . ?
C56' C58' 1.438(17) . ?
C56' C58' 1.47(4) 2_656 ?
C56' C56' 1.92(4) 2_656 ?
C57' C58' 1.30(4) 2_656 ?
C57' H57D 0.9601 . ?
C57' H57E 0.9600 . ?
C57' H57F 0.9600 . ?
C58' C57' 1.30(4) 2_656 ?
C58' C56' 1.47(4) 2_656 ?
C58' C58' 1.50(5) 2_656 ?
C58' H58D 0.9600 . ?
C58' H58E 0.9599 . ?
C58' H58F 0.9601 . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(5) . ?
C5 C8 1.503(4) . ?
C6 C7 1.402(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.346(4) . ?
C8 C22 1.509(4) . ?
C9 C16 1.495(4) . ?
C9 C10 1.503(4) . ?
C10 C11 1.387(5) . ?
C10 C15 1.389(5) . ?
C11 C12 1.383(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.366(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.395(4) . ?
C16 C17 1.395(4) . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.377(4) . ?
C22 C23 1.397(5) . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 C30 1.393(5) . ?
C29 C34 1.397(6) . ?
C30 C31 1.383(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(5) . ?
C32 C35 1.495(4) . ?
C33 C34 1.387(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.355(4) . ?
C35 C49 1.492(4) . ?
C36 C37 1.484(4) . ?
C36 C43 1.499(4) . ?
C37 C42 1.397(4) . ?
C37 C38 1.400(4) . ?
C38 C39 1.393(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.372(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.386(4) . ?
C43 C48 1.401(4) . ?
C44 C45 1.396(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.386(5) . ?
C49 C54 1.401(4) . ?
C50 C51 1.389(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C59 O2 1.314(18) . ?
C59 C60 1.332(11) 2_657 ?
C59 C60 1.332(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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
N1 C55 C1 176.9(6) . . ?
C28 C1 C2 122.1(4) . . ?
C28 C1 C55 122.5(3) . . ?
C2 C1 C55 115.2(4) . . ?
C1 C28 C29 127.6(4) . . ?
C1 C28 H28A 116.2 . . ?
C29 C28 H28A 116.2 . . ?
N1' C55' H58C 22.9 . . ?
C55' N1' H58B 111.3 . . ?
C55' N1' H58C 105.3 . . ?
H58B N1' H58C 103.2 . . ?
C3 C2 C7 118.8(3) . . ?
C3 C2 C1 119.7(4) . . ?
C7 C2 C1 121.6(4) . . ?
C56 C58 H58A 109.9 . . ?
C56 C58 H58B 112.0 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 106.4 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O1 C56 C58 122.1(12) . . ?
O1 C56 C57 122.4(12) . . ?
C58 C56 C57 115.4(15) . . ?
C56 C57 H57A 109.9 . . ?
C56 C57 H57B 107.9 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 110.6 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 O1 H57D 109.7 . . ?
C56' O1' H58B 140.9 . . ?
O1' C56' C57' 123.8(15) . . ?
O1' C56' C58' 122.7(15) . . ?
C57' C56' C58' 113.3(17) . . ?
O1' C56' C58' 168(2) . 2_656 ?
C57' C56' C58' 54.2(17) . 2_656 ?
C58' C56' C58' 62(2) . 2_656 ?
O1' C56' C56' 124.3(15) . 2_656 ?
C57' C56' C56' 94.1(17) . 2_656 ?
C58' C56' C56' 49.7(14) . 2_656 ?
C58' C56' C56' 48.0(12) 2_656 2_656 ?
C58' C57' C56' 66.9(19) 2_656 . ?
C58' C57' H57D 163.3 2_656 . ?
C56' C57' H57D 113.5 . . ?
C58' C57' H57E 56.8 2_656 . ?
C56' C57' H57E 107.3 . . ?
H57D C57' H57E 109.5 . . ?
C58' C57' H57F 85.5 2_656 . ?
C56' C57' H57F 107.6 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
C57' C58' C56' 126(3) 2_656 . ?
C57' C58' C56' 58.9(17) 2_656 2_656 ?
C56' C58' C56' 82(2) . 2_656 ?
C57' C58' C58' 114(3) 2_656 2_656 ?
C56' C58' C58' 60.3(16) . 2_656 ?
C56' C58' C58' 57.9(17) 2_656 2_656 ?
C57' C58' H58D 58.7 2_656 . ?
C56' C58' H58D 106.8 . . ?
C56' C58' H58D 107.0 2_656 . ?
C58' C58' H58D 159.6 2_656 . ?
C57' C58' H58E 122.7 2_656 . ?
C56' C58' H58E 111.5 . . ?
C56' C58' H58E 134.5 2_656 . ?
C58' C58' H58E 90.5 2_656 . ?
H58D C58' H58E 109.5 . . ?
C57' C58' H58F 50.9 2_656 . ?
C56' C58' H58F 110.1 . . ?
C56' C58' H58F 30.7 2_656 . ?
C58' C58' H58F 65.4 2_656 . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 C8 120.2(3) . . ?
C4 C5 C8 120.9(3) . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.6(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C5 121.4(2) . . ?
C9 C8 C22 124.8(2) . . ?
C5 C8 C22 113.9(2) . . ?
C8 C9 C16 123.9(3) . . ?
C8 C9 C10 121.6(2) . . ?
C16 C9 C10 114.5(2) . . ?
C11 C10 C15 117.8(3) . . ?
C11 C10 C9 122.3(3) . . ?
C15 C10 C9 119.9(3) . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C10 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C10 C15 H15 119.6 . . ?
C21 C16 C17 118.0(3) . . ?
C21 C16 C9 120.4(3) . . ?
C17 C16 C9 121.6(3) . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C16 121.5(3) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
C27 C22 C23 118.2(3) . . ?
C27 C22 C8 123.3(3) . . ?
C23 C22 C8 118.5(3) . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 120.4(3) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C30 C29 C34 118.0(3) . . ?
C30 C29 C28 123.5(4) . . ?
C34 C29 C28 118.5(4) . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 121.1(3) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 118.8(3) . . ?
C31 C32 C35 120.5(3) . . ?
C33 C32 C35 120.7(3) . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C29 121.1(3) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C36 C35 C49 123.0(2) . . ?
C36 C35 C32 122.1(2) . . ?
C49 C35 C32 114.8(2) . . ?
C35 C36 C37 124.3(2) . . ?
C35 C36 C43 120.7(2) . . ?
C37 C36 C43 115.0(2) . . ?
C42 C37 C38 117.5(3) . . ?
C42 C37 C36 119.9(2) . . ?
C38 C37 C36 122.5(3) . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C39 119.7(3) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 121.6(3) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
C44 C43 C48 118.7(3) . . ?
C44 C43 C36 120.6(3) . . ?
C48 C43 C36 120.7(3) . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 119.7(3) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 C45 119.7(3) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 120.7(3) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C43 120.5(3) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C50 C49 C54 118.0(3) . . ?
C50 C49 C35 119.8(3) . . ?
C54 C49 C35 122.1(3) . . ?
C49 C50 C51 121.0(3) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C52 C51 C50 120.3(3) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C53 C52 C51 119.4(3) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C52 C53 C54 120.5(3) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C49 120.7(3) . . ?
C53 C54 H54 119.6 . . ?
C49 C54 H54 119.6 . . ?
O2 C59 C60 111.9(10) . 2_657 ?
O2 C59 C60 111.9(10) . . ?
C60 C59 C60 136(2) 2_657 . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
N1 C55 C1 C28 130(10) . . . . ?
N1 C55 C1 C2 -45(10) . . . . ?
C2 C1 C28 C29 -177.0(3) . . . . ?
C55 C1 C28 C29 8.2(6) . . . . ?
C28 C1 C2 C3 -149.7(4) . . . . ?
C55 C1 C2 C3 25.4(5) . . . . ?
C28 C1 C2 C7 30.7(6) . . . . ?
C55 C1 C2 C7 -154.1(4) . . . . ?
O1' C56' C57' C58' 165(2) . . . 2_656 ?
C58' C56' C57' C58' -19(2) . . . 2_656 ?
C56' C56' C57' C58' 28.4(18) 2_656 . . 2_656 ?
O1' C56' C58' C57' -67(3) . . . 2_656 ?
C57' C56' C58' C57' 117(2) . . . 2_656 ?
C58' C56' C58' C57' 100(3) 2_656 . . 2_656 ?
C56' C56' C58' C57' 42(2) 2_656 . . 2_656 ?
O1' C56' C58' C56' -109(2) . . . 2_656 ?
C57' C56' C58' C56' 75(2) . . . 2_656 ?
C58' C56' C58' C56' 57.3(18) 2_656 . . 2_656 ?
O1' C56' C58' C58' -167(2) . . . 2_656 ?
C57' C56' C58' C58' 17(2) . . . 2_656 ?
C56' C56' C58' C58' -57.3(18) 2_656 . . 2_656 ?
C7 C2 C3 C4 -2.6(5) . . . . ?
C1 C2 C3 C4 177.8(3) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C3 C4 C5 C8 179.1(3) . . . . ?
C4 C5 C6 C7 -1.8(4) . . . . ?
C8 C5 C6 C7 -179.8(3) . . . . ?
C3 C2 C7 C6 1.9(5) . . . . ?
C1 C2 C7 C6 -178.6(3) . . . . ?
C5 C6 C7 C2 0.3(5) . . . . ?
C6 C5 C8 C9 -123.4(3) . . . . ?
C4 C5 C8 C9 58.7(4) . . . . ?
C6 C5 C8 C22 57.1(4) . . . . ?
C4 C5 C8 C22 -120.8(3) . . . . ?
C5 C8 C9 C16 -170.4(3) . . . . ?
C22 C8 C9 C16 9.0(5) . . . . ?
C5 C8 C9 C10 7.3(5) . . . . ?
C22 C8 C9 C10 -173.3(3) . . . . ?
C8 C9 C10 C11 50.7(4) . . . . ?
C16 C9 C10 C11 -131.4(3) . . . . ?
C8 C9 C10 C15 -131.1(3) . . . . ?
C16 C9 C10 C15 46.8(4) . . . . ?
C15 C10 C11 C12 0.9(5) . . . . ?
C9 C10 C11 C12 179.1(3) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C13 C14 C15 C10 0.4(6) . . . . ?
C11 C10 C15 C14 -1.0(5) . . . . ?
C9 C10 C15 C14 -179.3(3) . . . . ?
C8 C9 C16 C21 -137.0(3) . . . . ?
C10 C9 C16 C21 45.2(4) . . . . ?
C8 C9 C16 C17 46.8(4) . . . . ?
C10 C9 C16 C17 -131.0(3) . . . . ?
C21 C16 C17 C18 0.4(4) . . . . ?
C9 C16 C17 C18 176.7(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C17 C18 C19 C20 -1.2(5) . . . . ?
C18 C19 C20 C21 1.3(5) . . . . ?
C19 C20 C21 C16 -0.6(5) . . . . ?
C17 C16 C21 C20 -0.2(4) . . . . ?
C9 C16 C21 C20 -176.6(3) . . . . ?
C9 C8 C22 C27 42.5(5) . . . . ?
C5 C8 C22 C27 -138.0(3) . . . . ?
C9 C8 C22 C23 -139.7(3) . . . . ?
C5 C8 C22 C23 39.7(4) . . . . ?
C27 C22 C23 C24 -0.2(5) . . . . ?
C8 C22 C23 C24 -178.1(3) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C23 C22 C27 C26 -0.8(5) . . . . ?
C8 C22 C27 C26 176.9(3) . . . . ?
C25 C26 C27 C22 1.2(5) . . . . ?
C1 C28 C29 C30 26.4(6) . . . . ?
C1 C28 C29 C34 -155.1(4) . . . . ?
C34 C29 C30 C31 0.1(5) . . . . ?
C28 C29 C30 C31 178.5(3) . . . . ?
C29 C30 C31 C32 0.9(5) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C30 C31 C32 C35 177.8(3) . . . . ?
C31 C32 C33 C34 -1.4(5) . . . . ?
C35 C32 C33 C34 -179.5(3) . . . . ?
C32 C33 C34 C29 2.5(6) . . . . ?
C30 C29 C34 C33 -1.8(6) . . . . ?
C28 C29 C34 C33 179.7(4) . . . . ?
C31 C32 C35 C36 57.5(4) . . . . ?
C33 C32 C35 C36 -124.5(3) . . . . ?
C31 C32 C35 C49 -119.4(3) . . . . ?
C33 C32 C35 C49 58.6(4) . . . . ?
C49 C35 C36 C37 -176.0(3) . . . . ?
C32 C35 C36 C37 7.3(5) . . . . ?
C49 C35 C36 C43 5.6(4) . . . . ?
C32 C35 C36 C43 -171.1(3) . . . . ?
C35 C36 C37 C42 -138.0(3) . . . . ?
C43 C36 C37 C42 40.5(4) . . . . ?
C35 C36 C37 C38 44.5(4) . . . . ?
C43 C36 C37 C38 -137.0(3) . . . . ?
C42 C37 C38 C39 0.7(5) . . . . ?
C36 C37 C38 C39 178.3(3) . . . . ?
C37 C38 C39 C40 -0.4(5) . . . . ?
C38 C39 C40 C41 0.7(5) . . . . ?
C39 C40 C41 C42 -1.2(5) . . . . ?
C40 C41 C42 C37 1.5(5) . . . . ?
C38 C37 C42 C41 -1.2(5) . . . . ?
C36 C37 C42 C41 -178.9(3) . . . . ?
C35 C36 C43 C44 -121.9(3) . . . . ?
C37 C36 C43 C44 59.6(4) . . . . ?
C35 C36 C43 C48 57.4(4) . . . . ?
C37 C36 C43 C48 -121.2(3) . . . . ?
C48 C43 C44 C45 -2.0(4) . . . . ?
C36 C43 C44 C45 177.3(3) . . . . ?
C43 C44 C45 C46 1.4(5) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
C45 C46 C47 C48 -0.5(5) . . . . ?
C46 C47 C48 C43 -0.2(5) . . . . ?
C44 C43 C48 C47 1.4(4) . . . . ?
C36 C43 C48 C47 -177.9(3) . . . . ?
C36 C35 C49 C50 -131.9(3) . . . . ?
C32 C35 C49 C50 45.0(4) . . . . ?
C36 C35 C49 C54 48.1(4) . . . . ?
C32 C35 C49 C54 -134.9(3) . . . . ?
C54 C49 C50 C51 -2.2(4) . . . . ?
C35 C49 C50 C51 177.8(3) . . . . ?
C49 C50 C51 C52 1.0(5) . . . . ?
C50 C51 C52 C53 0.6(5) . . . . ?
C51 C52 C53 C54 -0.8(5) . . . . ?
C52 C53 C54 C49 -0.5(5) . . . . ?
C50 C49 C54 C53 2.0(4) . . . . ?
C35 C49 C54 C53 -178.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        63.99
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.054



# start Validation Reply Form

_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O1'    ..  N1'     ..       1.83 Ang. 
RESPONSE:  One of the acetone molecules are disorder.
;
_vrf_PLAT770_I                   
;
PROBLEM: Suspect C-H Bond in CIF:   C55'   --  H58C    ..       1.35 Ang. 
RESPONSE: One of the acetone molecules are disorder.
;
_vrf_PLAT771_I                   
;
PROBLEM: Suspect N-H Bond in CIF:   N1'    --  H58B    ..       1.35 Ang. 
RESPONSE: The cyanogroup and acetone molecules are disorder.
;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 1026011'
#######################################################################
#
#                 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_10272m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H48'
_chemical_formula_weight         780.99

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.6852(14)
_cell_length_b                   11.1199(16)
_cell_length_c                   21.963(3)
_cell_angle_alpha                93.231(2)
_cell_angle_beta                 95.749(2)
_cell_angle_gamma                112.722(2)
_cell_volume                     2159.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6535
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.90

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9708
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'CCD area detector'
_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            18127
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         27.01
_reflns_number_total             9152
_reflns_number_gt                6025
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.0735P)²+0.1872P] 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         9152
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.058
_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 0.26982(16) 0.59789(13) 0.28940(6) 0.0189(3) Uani 1 1 d . . .
C2 C 0.40090(16) 0.62983(14) 0.26567(7) 0.0196(3) Uani 1 1 d . . .
C3 C 0.41840(16) 0.64416(14) 0.19955(7) 0.0198(3) Uani 1 1 d . . .
C4 C 0.36322(17) 0.72284(15) 0.16618(7) 0.0260(4) Uani 1 1 d . . .
H4 H 0.3023 0.7604 0.1844 0.031 Uiso 1 1 calc R . .
C5 C 0.39538(18) 0.74729(15) 0.10716(7) 0.0263(4) Uani 1 1 d . . .
H5 H 0.3569 0.8020 0.0857 0.032 Uiso 1 1 calc R . .
C6 C 0.48363(16) 0.69309(14) 0.07823(7) 0.0216(3) Uani 1 1 d . . .
C7 C 0.53758(17) 0.61341(15) 0.11141(7) 0.0241(3) Uani 1 1 d . . .
H7 H 0.5968 0.5744 0.0929 0.029 Uiso 1 1 calc R . .
C8 C 0.50648(17) 0.59002(15) 0.17085(7) 0.0230(3) Uani 1 1 d . . .
H8 H 0.5458 0.5361 0.1925 0.028 Uiso 1 1 calc R . .
C9 C 0.52085(17) 0.71715(15) 0.01578(7) 0.0235(3) Uani 1 1 d . . .
H9 H 0.5887 0.6825 0.0015 0.028 Uiso 1 1 calc R . .
C10 C 0.46890(17) 0.78281(15) -0.02286(7) 0.0234(3) Uani 1 1 d . . .
H10 H 0.4015 0.8177 -0.0083 0.028 Uiso 1 1 calc R . .
C11 C 0.50495(16) 0.80681(14) -0.08550(7) 0.0210(3) Uani 1 1 d . . .
C12 C 0.44869(17) 0.88510(15) -0.11865(7) 0.0240(3) Uani 1 1 d . . .
H12 H 0.3913 0.9253 -0.0995 0.029 Uiso 1 1 calc R . .
C13 C 0.47455(17) 0.90553(15) -0.17873(7) 0.0233(3) Uani 1 1 d . . .
H13 H 0.4336 0.9586 -0.2002 0.028 Uiso 1 1 calc R . .
C14 C 0.55975(16) 0.84961(14) -0.20837(6) 0.0202(3) Uani 1 1 d . . .
C15 C 0.61810(17) 0.77286(15) -0.17489(7) 0.0242(3) Uani 1 1 d . . .
H15 H 0.6774 0.7343 -0.1937 0.029 Uiso 1 1 calc R . .
C16 C 0.59152(17) 0.75175(15) -0.11514(7) 0.0239(3) Uani 1 1 d . . .
H16 H 0.6327 0.6989 -0.0936 0.029 Uiso 1 1 calc R . .
C17 C 0.57307(17) 0.86171(14) -0.27498(7) 0.0209(3) Uani 1 1 d . . .
C18 C 0.70404(17) 0.89174(14) -0.29896(7) 0.0209(3) Uani 1 1 d . . .
C19 C 0.11946(16) 0.55572(14) 0.25116(6) 0.0198(3) Uani 1 1 d . . .
C20 C 0.06813(17) 0.44912(15) 0.20663(7) 0.0242(3) Uani 1 1 d . . .
H20 H 0.1319 0.4049 0.1985 0.029 Uiso 1 1 calc R . .
C21 C -0.07528(18) 0.40642(16) 0.17378(7) 0.0272(4) Uani 1 1 d . . .
H21 H -0.1093 0.3327 0.1438 0.033 Uiso 1 1 calc R . .
C22 C -0.16894(17) 0.47072(15) 0.18455(7) 0.0252(3) Uani 1 1 d . . .
H22 H -0.2669 0.4416 0.1619 0.030 Uiso 1 1 calc R . .
C23 C -0.11911(17) 0.57765(16) 0.22858(7) 0.0263(4) Uani 1 1 d . . .
H23 H -0.1822 0.6230 0.2358 0.032 Uiso 1 1 calc R . .
C24 C 0.02269(17) 0.61820(15) 0.26195(7) 0.0238(3) Uani 1 1 d . . .
H24 H 0.0550 0.6901 0.2929 0.029 Uiso 1 1 calc R . .
C25 C 0.26456(16) 0.60587(14) 0.35739(7) 0.0204(3) Uani 1 1 d . . .
C26 C 0.29407(19) 0.72494(16) 0.39040(7) 0.0304(4) Uani 1 1 d . . .
H26 H 0.3230 0.8024 0.3700 0.036 Uiso 1 1 calc R . .
C27 C 0.2821(2) 0.73288(17) 0.45261(8) 0.0372(4) Uani 1 1 d . . .
H27 H 0.3026 0.8154 0.4745 0.045 Uiso 1 1 calc R . .
C28 C 0.2407(2) 0.62203(18) 0.48302(7) 0.0330(4) Uani 1 1 d . . .
H28 H 0.2320 0.6275 0.5257 0.040 Uiso 1 1 calc R . .
C29 C 0.21206(18) 0.50298(17) 0.45100(7) 0.0303(4) Uani 1 1 d . . .
H29 H 0.1847 0.4261 0.4718 0.036 Uiso 1 1 calc R . .
C30 C 0.22296(17) 0.49500(15) 0.38860(7) 0.0253(4) Uani 1 1 d . . .
H30 H 0.2016 0.4122 0.3669 0.030 Uiso 1 1 calc R . .
C31 C 0.54674(16) 0.65951(14) 0.30578(6) 0.0196(3) Uani 1 1 d . . .
C32 C 0.57149(18) 0.56705(16) 0.34003(7) 0.0265(4) Uani 1 1 d . . .
H32 H 0.4923 0.4833 0.3398 0.032 Uiso 1 1 calc R . .
C33 C 0.71002(18) 0.59515(16) 0.37452(7) 0.0284(4) Uani 1 1 d . . .
H33 H 0.7251 0.5309 0.3979 0.034 Uiso 1 1 calc R . .
C34 C 0.82592(18) 0.71582(16) 0.37499(7) 0.0280(4) Uani 1 1 d . . .
H34 H 0.9212 0.7350 0.3984 0.034 Uiso 1 1 calc R . .
C35 C 0.80257(18) 0.80870(16) 0.34118(7) 0.0285(4) Uani 1 1 d . . .
H35 H 0.8818 0.8926 0.3418 0.034 Uiso 1 1 calc R . .
C36 C 0.66456(17) 0.78074(15) 0.30631(7) 0.0238(3) Uani 1 1 d . . .
H36 H 0.6504 0.8449 0.2826 0.029 Uiso 1 1 calc R . .
C37 C 0.71093(16) 0.88272(15) -0.36647(7) 0.0209(3) Uani 1 1 d . . .
C38 C 0.62344(18) 0.76885(15) -0.40501(7) 0.0272(4) Uani 1 1 d . . .
H38 H 0.5524 0.6969 -0.3885 0.033 Uiso 1 1 calc R . .
C39 C 0.6384(2) 0.75896(16) -0.46673(7) 0.0320(4) Uani 1 1 d . . .
H39 H 0.5784 0.6803 -0.4922 0.038 Uiso 1 1 calc R . .
C40 C 0.7400(2) 0.86294(17) -0.49162(7) 0.0317(4) Uani 1 1 d . . .
H40 H 0.7506 0.8559 -0.5341 0.038 Uiso 1 1 calc R . .
C41 C 0.82602(19) 0.97710(17) -0.45445(7) 0.0309(4) Uani 1 1 d . . .
H41 H 0.8952 1.0495 -0.4714 0.037 Uiso 1 1 calc R . .
C42 C 0.81172(17) 0.98630(16) -0.39252(7) 0.0257(4) Uani 1 1 d . . .
H42 H 0.8722 1.0652 -0.3673 0.031 Uiso 1 1 calc R . .
C43 C 0.85449(16) 0.93626(14) -0.26031(6) 0.0205(3) Uani 1 1 d . . .
C44 C 0.95123(17) 0.87286(15) -0.26952(7) 0.0246(3) Uani 1 1 d . . .
H44 H 0.9190 0.7991 -0.2994 0.030 Uiso 1 1 calc R . .
C45 C 1.09296(18) 0.91530(16) -0.23595(7) 0.0278(4) Uani 1 1 d . . .
H45 H 1.1562 0.8696 -0.2422 0.033 Uiso 1 1 calc R . .
C46 C 1.14269(18) 1.02430(16) -0.19325(7) 0.0274(4) Uani 1 1 d . . .
H46 H 1.2405 1.0544 -0.1704 0.033 Uiso 1 1 calc R . .
C47 C 1.04913(18) 1.08914(16) -0.18406(7) 0.0290(4) Uani 1 1 d . . .
H47 H 1.0832 1.1645 -0.1550 0.035 Uiso 1 1 calc R . .
C48 C 0.90591(17) 1.04527(15) -0.21693(7) 0.0258(4) Uani 1 1 d . . .
H48 H 0.8422 1.0901 -0.2098 0.031 Uiso 1 1 calc R . .
C49 C 0.42687(16) 0.83362(14) -0.31413(6) 0.0206(3) Uani 1 1 d . . .
C50 C 0.30319(17) 0.71745(15) -0.31123(7) 0.0237(3) Uani 1 1 d . . .
H50 H 0.3130 0.6563 -0.2844 0.028 Uiso 1 1 calc R . .
C51 C 0.16625(18) 0.68974(16) -0.34679(7) 0.0277(4) Uani 1 1 d . . .
H51 H 0.0836 0.6090 -0.3450 0.033 Uiso 1 1 calc R . .
C52 C 0.14964(18) 0.77938(16) -0.38483(7) 0.0275(4) Uani 1 1 d . . .
H52 H 0.0554 0.7608 -0.4090 0.033 Uiso 1 1 calc R . .
C53 C 0.27036(18) 0.89610(16) -0.38754(7) 0.0287(4) Uani 1 1 d . . .
H53 H 0.2590 0.9583 -0.4134 0.034 Uiso 1 1 calc R . .
C54 C 0.40794(18) 0.92271(15) -0.35271(7) 0.0257(4) Uani 1 1 d . . .
H54 H 0.4907 1.0029 -0.3551 0.031 Uiso 1 1 calc R . .
C55 C 0.8451(5) 0.0261(5) 0.02066(18) 0.0434(10) Uani 0.624(3) 1 d PU A 1
H55A H 0.8667 0.0153 0.0641 0.065 Uiso 0.624(3) 1 calc PR A 1
H55B H 0.8658 -0.0381 -0.0052 0.065 Uiso 0.624(3) 1 calc PR A 1
H55C H 0.7387 0.0125 0.0113 0.065 Uiso 0.624(3) 1 calc PR A 1
C56 C 0.9430(2) 0.1616(2) 0.00826(9) 0.0287(7) Uani 0.624(3) 1 d PGU A 1
C57 C 1.0423(3) 0.2507(2) 0.05551(7) 0.0300(10) Uani 0.624(3) 1 d PGU A 1
H57A H 1.0500 0.2252 0.0958 0.036 Uiso 0.624(3) 1 calc PR A 1
C58 C 1.1302(2) 0.3773(2) 0.04375(10) 0.0378(8) Uani 0.624(3) 1 d PGU A 1
H58A H 1.1981 0.4383 0.0760 0.045 Uiso 0.624(3) 1 calc PR A 1
C59 C 1.1190(3) 0.4147(2) -0.01526(12) 0.0486(14) Uani 0.624(3) 1 d PGU A 1
H59A H 1.1791 0.5012 -0.0233 0.058 Uiso 0.624(3) 1 calc PR A 1
C60 C 1.0197(3) 0.3255(3) -0.06252(8) 0.0425(9) Uani 0.624(3) 1 d PGU A 1
H60A H 1.0120 0.3511 -0.1028 0.051 Uiso 0.624(3) 1 calc PR A 1
C61 C 0.9318(2) 0.1990(2) -0.05076(8) 0.0348(11) Uani 0.624(3) 1 d PGU A 1
H61A H 0.8639 0.1380 -0.0831 0.042 Uiso 0.624(3) 1 calc PR A 1
C55' C 1.1472(9) 0.4578(8) -0.0183(3) 0.0454(18) Uani 0.376(3) 1 d PU A 2
H55D H 1.2126 0.5076 0.0192 0.068 Uiso 0.376(3) 1 calc PR A 2
H55E H 1.0814 0.5016 -0.0329 0.068 Uiso 0.376(3) 1 calc PR A 2
H55F H 1.2094 0.4531 -0.0501 0.068 Uiso 0.376(3) 1 calc PR A 2
C56' C 1.0539(4) 0.3244(4) -0.00503(17) 0.0321(13) Uani 0.376(3) 1 d PGU A 2
C57' C 1.0684(5) 0.2880(4) 0.05403(15) 0.0353(17) Uani 0.376(3) 1 d PGU A 2
H57B H 1.1384 0.3492 0.0857 0.042 Uiso 0.376(3) 1 calc PR A 2
C58' C 0.9806(6) 0.1622(5) 0.06672(17) 0.0554(17) Uani 0.376(3) 1 d PGU A 2
H58B H 0.9905 0.1373 0.1071 0.066 Uiso 0.376(3) 1 calc PR A 2
C59' C 0.8783(5) 0.0726(4) 0.0203(3) 0.059(3) Uani 0.376(3) 1 d PGU A 2
H59B H 0.8183 -0.0134 0.0290 0.071 Uiso 0.376(3) 1 calc PR A 2
C60' C 0.8638(5) 0.1089(4) -0.0387(2) 0.0597(19) Uani 0.376(3) 1 d PGU A 2
H60B H 0.7939 0.0477 -0.0704 0.072 Uiso 0.376(3) 1 calc PR A 2
C61' C 0.9516(5) 0.2348(5) -0.05141(13) 0.0359(18) Uani 0.376(3) 1 d PGU A 2
H61B H 0.9417 0.2596 -0.0918 0.043 Uiso 0.376(3) 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(2) . ?
C1 C19 1.493(2) . ?
C1 C25 1.4982(19) . ?
C2 C3 1.4891(19) . ?
C2 C31 1.496(2) . ?
C3 C4 1.394(2) . ?
C3 C8 1.3961(19) . ?
C4 C5 1.381(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(2) . ?
C6 C9 1.466(2) . ?
C7 C8 1.385(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.332(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.467(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(2) . ?
C11 C16 1.401(2) . ?
C12 C13 1.383(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3965(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(2) . ?
C14 C17 1.4904(19) . ?
C15 C16 1.378(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.351(2) . ?
C17 C49 1.492(2) . ?
C18 C37 1.4905(19) . ?
C18 C43 1.495(2) . ?
C19 C20 1.388(2) . ?
C19 C24 1.395(2) . ?
C20 C21 1.388(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.385(2) . ?
C25 C30 1.385(2) . ?
C26 C27 1.384(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.386(2) . ?
C31 C36 1.388(2) . ?
C32 C33 1.385(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.387(2) . ?
C37 C38 1.394(2) . ?
C38 C39 1.380(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.390(2) . ?
C43 C44 1.396(2) . ?
C44 C45 1.381(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.392(2) . ?
C49 C54 1.392(2) . ?
C50 C51 1.383(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(2) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.495(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.3900 . ?
C56 C61 1.3900 . ?
C57 C58 1.3900 . ?
C57 H57A 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58A 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59A 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60A 0.9500 . ?
C61 H61A 0.9500 . ?
C55' C56' 1.473(9) . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C55' H55F 0.9800 . ?
C56' C57' 1.3900 . ?
C56' C61' 1.3900 . ?
C57' C58' 1.3900 . ?
C57' H57B 0.9500 . ?
C58' C59' 1.3900 . ?
C58' H58B 0.9500 . ?
C59' C60' 1.3900 . ?
C59' H59B 0.9500 . ?
C60' C61' 1.3900 . ?
C60' H60B 0.9500 . ?
C61' H61B 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 C1 C19 123.65(13) . . ?
C2 C1 C25 121.94(13) . . ?
C19 C1 C25 114.39(11) . . ?
C1 C2 C3 125.13(13) . . ?
C1 C2 C31 121.39(13) . . ?
C3 C2 C31 113.44(12) . . ?
C4 C3 C8 117.48(13) . . ?
C4 C3 C2 122.06(13) . . ?
C8 C3 C2 120.09(13) . . ?
C5 C4 C3 121.34(13) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 121.32(14) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 117.32(13) . . ?
C7 C6 C9 119.71(13) . . ?
C5 C6 C9 122.98(13) . . ?
C8 C7 C6 121.29(13) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C3 121.25(13) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
C10 C9 C6 126.41(14) . . ?
C10 C9 H9 116.8 . . ?
C6 C9 H9 116.8 . . ?
C9 C10 C11 126.78(14) . . ?
C9 C10 H10 116.6 . . ?
C11 C10 H10 116.6 . . ?
C12 C11 C16 117.26(13) . . ?
C12 C11 C10 119.64(13) . . ?
C16 C11 C10 123.08(13) . . ?
C13 C12 C11 121.46(13) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 121.18(13) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 117.39(13) . . ?
C15 C14 C17 122.15(13) . . ?
C13 C14 C17 120.17(13) . . ?
C16 C15 C14 121.45(13) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 121.25(14) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C18 C17 C14 123.83(13) . . ?
C18 C17 C49 122.08(13) . . ?
C14 C17 C49 114.07(12) . . ?
C17 C18 C37 122.76(13) . . ?
C17 C18 C43 123.13(13) . . ?
C37 C18 C43 114.11(12) . . ?
C20 C19 C24 118.07(14) . . ?
C20 C19 C1 121.35(13) . . ?
C24 C19 C1 120.47(13) . . ?
C19 C20 C21 120.77(14) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 120.33(14) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.60(14) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 119.82(14) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 121.39(14) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C26 C25 C30 117.96(14) . . ?
C26 C25 C1 120.33(13) . . ?
C30 C25 C1 121.63(13) . . ?
C27 C26 C25 121.02(15) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.40(15) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.34(15) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 120.21(16) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 121.07(14) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C36 118.50(14) . . ?
C32 C31 C2 122.09(13) . . ?
C36 C31 C2 119.31(13) . . ?
C33 C32 C31 120.88(15) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.20(15) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.44(15) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.56(15) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.40(14) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C37 C38 117.67(14) . . ?
C42 C37 C18 120.45(14) . . ?
C38 C37 C18 121.79(14) . . ?
C39 C38 C37 121.10(15) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 120.26(15) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 119.52(15) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.07(16) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 121.36(15) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?
C48 C43 C44 118.01(14) . . ?
C48 C43 C18 121.65(13) . . ?
C44 C43 C18 120.25(13) . . ?
C45 C44 C43 121.27(14) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 119.98(14) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 119.51(15) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 120.55(15) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 120.67(14) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C50 C49 C54 118.12(14) . . ?
C50 C49 C17 120.00(13) . . ?
C54 C49 C17 121.85(13) . . ?
C51 C50 C49 121.01(14) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C52 C51 C50 120.01(15) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 119.78(15) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.11(15) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 120.94(15) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C61 120.0 . . ?
C57 C56 C55 120.5(2) . . ?
C61 C56 C55 119.5(2) . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C58 C57 H57A 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58A 120.0 . . ?
C59 C58 H58A 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59A 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60A 120.0 . . ?
C61 C60 H60A 120.0 . . ?
C60 C61 C56 120.0 . . ?
C60 C61 H61A 120.0 . . ?
C56 C61 H61A 120.0 . . ?
C56' C55' H55D 109.5 . . ?
C56' C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
C56' C55' H55F 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
C57' C56' C61' 120.0 . . ?
C57' C56' C55' 119.9(4) . . ?
C61' C56' C55' 120.1(4) . . ?
C58' C57' C56' 120.0 . . ?
C58' C57' H57B 120.0 . . ?
C56' C57' H57B 120.0 . . ?
C57' C58' C59' 120.0 . . ?
C57' C58' H58B 120.0 . . ?
C59' C58' H58B 120.0 . . ?
C58' C59' C60' 120.0 . . ?
C58' C59' H59B 120.0 . . ?
C60' C59' H59B 120.0 . . ?
C61' C60' C59' 120.0 . . ?
C61' C60' H60B 120.0 . . ?
C59' C60' H60B 120.0 . . ?
C60' C61' C56' 120.0 . . ?
C60' C61' H61B 120.0 . . ?
C56' C61' H61B 120.0 . . ?

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
C19 C1 C2 C3 8.0(2) . . . . ?
C25 C1 C2 C3 -170.17(13) . . . . ?
C19 C1 C2 C31 -174.30(13) . . . . ?
C25 C1 C2 C31 7.5(2) . . . . ?
C1 C2 C3 C4 51.6(2) . . . . ?
C31 C2 C3 C4 -126.28(15) . . . . ?
C1 C2 C3 C8 -135.73(16) . . . . ?
C31 C2 C3 C8 46.44(18) . . . . ?
C8 C3 C4 C5 -0.5(2) . . . . ?
C2 C3 C4 C5 172.38(14) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C4 C5 C6 C9 -179.71(15) . . . . ?
C5 C6 C7 C8 -0.7(2) . . . . ?
C9 C6 C7 C8 179.07(14) . . . . ?
C6 C7 C8 C3 0.8(2) . . . . ?
C4 C3 C8 C7 -0.1(2) . . . . ?
C2 C3 C8 C7 -173.17(14) . . . . ?
C7 C6 C9 C10 174.82(16) . . . . ?
C5 C6 C9 C10 -5.4(3) . . . . ?
C6 C9 C10 C11 -179.68(13) . . . . ?
C9 C10 C11 C12 -175.77(16) . . . . ?
C9 C10 C11 C16 5.9(3) . . . . ?
C16 C11 C12 C13 1.3(2) . . . . ?
C10 C11 C12 C13 -177.17(14) . . . . ?
C11 C12 C13 C14 -0.8(2) . . . . ?
C12 C13 C14 C15 -0.2(2) . . . . ?
C12 C13 C14 C17 173.78(14) . . . . ?
C13 C14 C15 C16 0.7(2) . . . . ?
C17 C14 C15 C16 -173.22(14) . . . . ?
C14 C15 C16 C11 -0.1(2) . . . . ?
C12 C11 C16 C15 -0.8(2) . . . . ?
C10 C11 C16 C15 177.55(14) . . . . ?
C15 C14 C17 C18 -50.4(2) . . . . ?
C13 C14 C17 C18 135.89(16) . . . . ?
C15 C14 C17 C49 127.85(15) . . . . ?
C13 C14 C17 C49 -45.88(19) . . . . ?
C14 C17 C18 C37 170.06(13) . . . . ?
C49 C17 C18 C37 -8.0(2) . . . . ?
C14 C17 C18 C43 -9.7(2) . . . . ?
C49 C17 C18 C43 172.25(13) . . . . ?
C2 C1 C19 C20 56.7(2) . . . . ?
C25 C1 C19 C20 -124.95(15) . . . . ?
C2 C1 C19 C24 -127.14(16) . . . . ?
C25 C1 C19 C24 51.19(18) . . . . ?
C24 C19 C20 C21 0.1(2) . . . . ?
C1 C19 C20 C21 176.37(14) . . . . ?
C19 C20 C21 C22 0.7(2) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C22 C23 C24 -0.9(2) . . . . ?
C22 C23 C24 C19 1.8(2) . . . . ?
C20 C19 C24 C23 -1.4(2) . . . . ?
C1 C19 C24 C23 -177.64(14) . . . . ?
C2 C1 C25 C26 81.06(19) . . . . ?
C19 C1 C25 C26 -97.30(16) . . . . ?
C2 C1 C25 C30 -102.30(18) . . . . ?
C19 C1 C25 C30 79.35(17) . . . . ?
C30 C25 C26 C27 -0.1(2) . . . . ?
C1 C25 C26 C27 176.66(15) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C26 C25 C30 C29 -0.4(2) . . . . ?
C1 C25 C30 C29 -177.10(14) . . . . ?
C28 C29 C30 C25 0.9(2) . . . . ?
C1 C2 C31 C32 62.4(2) . . . . ?
C3 C2 C31 C32 -119.72(15) . . . . ?
C1 C2 C31 C36 -121.38(16) . . . . ?
C3 C2 C31 C36 56.55(17) . . . . ?
C36 C31 C32 C33 0.6(2) . . . . ?
C2 C31 C32 C33 176.93(13) . . . . ?
C31 C32 C33 C34 -0.3(2) . . . . ?
C32 C33 C34 C35 0.4(2) . . . . ?
C33 C34 C35 C36 -0.9(2) . . . . ?
C34 C35 C36 C31 1.2(2) . . . . ?
C32 C31 C36 C35 -1.1(2) . . . . ?
C2 C31 C36 C35 -177.47(13) . . . . ?
C17 C18 C37 C42 130.89(16) . . . . ?
C43 C18 C37 C42 -49.36(18) . . . . ?
C17 C18 C37 C38 -52.6(2) . . . . ?
C43 C18 C37 C38 127.14(15) . . . . ?
C42 C37 C38 C39 1.0(2) . . . . ?
C18 C37 C38 C39 -175.65(14) . . . . ?
C37 C38 C39 C40 -0.6(2) . . . . ?
C38 C39 C40 C41 -0.3(2) . . . . ?
C39 C40 C41 C42 0.9(2) . . . . ?
C40 C41 C42 C37 -0.5(2) . . . . ?
C38 C37 C42 C41 -0.4(2) . . . . ?
C18 C37 C42 C41 176.25(14) . . . . ?
C17 C18 C43 C48 -56.5(2) . . . . ?
C37 C18 C43 C48 123.74(15) . . . . ?
C17 C18 C43 C44 127.13(16) . . . . ?
C37 C18 C43 C44 -52.61(18) . . . . ?
C48 C43 C44 C45 1.1(2) . . . . ?
C18 C43 C44 C45 177.57(14) . . . . ?
C43 C44 C45 C46 -1.5(2) . . . . ?
C44 C45 C46 C47 0.7(2) . . . . ?
C45 C46 C47 C48 0.5(2) . . . . ?
C46 C47 C48 C43 -0.8(2) . . . . ?
C44 C43 C48 C47 0.1(2) . . . . ?
C18 C43 C48 C47 -176.36(14) . . . . ?
C18 C17 C49 C50 125.89(16) . . . . ?
C14 C17 C49 C50 -52.37(18) . . . . ?
C18 C17 C49 C54 -56.2(2) . . . . ?
C14 C17 C49 C54 125.54(15) . . . . ?
C54 C49 C50 C51 1.6(2) . . . . ?
C17 C49 C50 C51 179.55(13) . . . . ?
C49 C50 C51 C52 -1.6(2) . . . . ?
C50 C51 C52 C53 0.5(2) . . . . ?
C51 C52 C53 C54 0.6(2) . . . . ?
C52 C53 C54 C49 -0.6(2) . . . . ?
C50 C49 C54 C53 -0.5(2) . . . . ?
C17 C49 C54 C53 -178.44(14) . . . . ?
C61 C56 C57 C58 0.0 . . . . ?
C55 C56 C57 C58 -178.5(3) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C56 0.0 . . . . ?
C57 C56 C61 C60 0.0 . . . . ?
C55 C56 C61 C60 178.5(3) . . . . ?
C61' C56' C57' C58' 0.0 . . . . ?
C55' C56' C57' C58' 180.0(5) . . . . ?
C56' C57' C58' C59' 0.0 . . . . ?
C57' C58' C59' C60' 0.0 . . . . ?
C58' C59' C60' C61' 0.0 . . . . ?
C59' C60' C61' C56' 0.0 . . . . ?
C57' C56' C61' C60' 0.0 . . . . ?
C55' C56' C61' C60' -180.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.01
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.045
_database_code_depnum_ccdc_archive 'CCDC 1026015'
