# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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.
# 
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#  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_ucl_4


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
Phenyl-C61-butyric acid methyl ester'
;
_chemical_name_common            
; 
Phenyl-C61-butyric acid methyl ester'
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H14 O2'
_chemical_formula_sum            'C72 H14 O2'
_chemical_formula_weight         910.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0010 '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 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_space_group_name_Hall           '-P 2yn '
_symmetry_Int_Tables_number      14

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

_cell_length_a                   13.47310(10)
_cell_length_b                   15.13760(10)
_cell_length_c                   19.00509(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.9000(7)
_cell_angle_gamma                90.00
_cell_volume                     3708.72(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18434
_cell_measurement_theta_min      1.8100
_cell_measurement_theta_max      22.7962

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.62000
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Diamond Light Source Beamline I24'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_measurement_device_type  'one-circle \p diffractometer'
_diffrn_detector                 'silicon pixel detector'
_diffrn_detector_type            'Dectris Pilatus2 6MF'
_diffrn_measurement_method       '\p scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43780
_diffrn_reflns_av_R_equivalents  0.1106
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         22.80
_reflns_number_total             7504
_reflns_number_gt                6365
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'GDA (www.opengda.org)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,Version 1.171.36.21
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,Version 1.171.36.21
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0859P)^2^+0.8846P] where P=(Fo^2^+2Fc^2^)/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         7504
_refine_ls_number_parameters     668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1426
_refine_ls_goodness_of_fit_ref   1.058
_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
O1 O 0.06362(10) 0.06933(8) 0.45379(7) 0.0302(3) Uani 1 1 d . . .
C1 C 0.14819(16) 0.02965(13) 0.51081(10) 0.0359(5) Uani 1 1 d . . .
H1A H 0.2052 0.0152 0.4905 0.054 Uiso 1 1 calc R . .
H1B H 0.1236 -0.0244 0.5288 0.054 Uiso 1 1 calc R . .
H1C H 0.1727 0.0714 0.5516 0.054 Uiso 1 1 calc R . .
O2 O 0.16939(11) 0.18334(10) 0.45031(7) 0.0401(4) Uani 1 1 d . . .
C2 C 0.08589(14) 0.14764(12) 0.42816(9) 0.0243(4) Uani 1 1 d . . .
C3 C -0.00476(13) 0.18391(12) 0.36832(9) 0.0246(4) Uani 1 1 d . . .
H3A H -0.0316 0.2376 0.3863 0.030 Uiso 1 1 calc R . .
H3B H -0.0612 0.1396 0.3554 0.030 Uiso 1 1 calc R . .
C4 C 0.02887(13) 0.20658(10) 0.29988(8) 0.0208(3) Uani 1 1 d . . .
H4A H -0.0308 0.2316 0.2615 0.025 Uiso 1 1 calc R . .
H4B H 0.0843 0.2518 0.3127 0.025 Uiso 1 1 calc R . .
C5 C 0.06873(13) 0.12421(10) 0.26974(8) 0.0190(3) Uani 1 1 d . . .
H5A H 0.1264 0.0982 0.3091 0.023 Uiso 1 1 calc R . .
H5B H 0.0123 0.0799 0.2560 0.023 Uiso 1 1 calc R . .
C6 C 0.10682(12) 0.14308(10) 0.20277(8) 0.0178(3) Uani 1 1 d . . .
C7 C 0.01958(12) 0.15387(10) 0.13238(8) 0.0188(3) Uani 1 1 d . . .
C8 C -0.02893(13) 0.23572(11) 0.11301(9) 0.0221(3) Uani 1 1 d . . .
H8 H -0.0011 0.2869 0.1407 0.026 Uiso 1 1 calc R . .
C9 C -0.11802(13) 0.24263(12) 0.05314(9) 0.0246(4) Uani 1 1 d . . .
H9 H -0.1511 0.2983 0.0406 0.029 Uiso 1 1 calc R . .
C10 C -0.15836(14) 0.16815(12) 0.01181(9) 0.0264(4) Uani 1 1 d . . .
H10 H -0.2193 0.1727 -0.0286 0.032 Uiso 1 1 calc R . .
C11 C -0.10915(14) 0.08698(12) 0.02987(9) 0.0272(4) Uani 1 1 d . . .
H11 H -0.1360 0.0363 0.0012 0.033 Uiso 1 1 calc R . .
C12 C -0.02049(13) 0.07972(11) 0.08987(9) 0.0229(3) Uani 1 1 d . . .
H12 H 0.0127 0.0241 0.1019 0.027 Uiso 1 1 calc R . .
C13 C 0.38543(14) 0.04864(12) 0.05431(9) 0.0264(4) Uani 1 1 d . . .
C14 C 0.36676(14) 0.20926(12) 0.03262(8) 0.0266(4) Uani 1 1 d . . .
C15 C 0.68835(13) 0.28968(11) 0.18506(10) 0.0242(4) Uani 1 1 d . . .
C16 C 0.47977(14) -0.02033(11) 0.33383(10) 0.0264(4) Uani 1 1 d . . .
C17 C 0.59263(14) 0.34995(11) 0.33585(10) 0.0280(4) Uani 1 1 d . . .
C18 C 0.32214(13) 0.12401(12) 0.04126(8) 0.0246(4) Uani 1 1 d . . .
C19 C 0.59842(14) 0.12427(13) 0.41131(9) 0.0285(4) Uani 1 1 d . . .
C20 C 0.63944(14) 0.16298(12) 0.09951(9) 0.0251(4) Uani 1 1 d . . .
C21 C 0.29221(13) 0.33219(10) 0.20157(9) 0.0216(3) Uani 1 1 d . . .
C22 C 0.43194(14) 0.04397(12) 0.36579(9) 0.0247(4) Uani 1 1 d . . .
C23 C 0.20163(12) 0.20166(10) 0.21594(8) 0.0161(3) Uani 1 1 d . . .
C24 C 0.31836(13) 0.31280(10) 0.27955(9) 0.0216(3) Uani 1 1 d . . .
C25 C 0.42742(14) 0.19622(12) 0.39083(8) 0.0249(4) Uani 1 1 d . . .
C26 C 0.64309(14) 0.20982(13) 0.40279(9) 0.0280(4) Uani 1 1 d . . .
C27 C 0.24179(12) 0.23221(11) 0.09592(8) 0.0212(3) Uani 1 1 d . . .
C28 C 0.73124(13) 0.25823(12) 0.31186(9) 0.0255(4) Uani 1 1 d . . .
C29 C 0.20473(12) 0.09624(10) 0.19869(8) 0.0173(3) Uani 1 1 d . . .
C30 C 0.27701(12) 0.04300(10) 0.25814(9) 0.0192(3) Uani 1 1 d . . .
C31 C 0.66604(14) 0.33709(11) 0.29762(10) 0.0271(4) Uani 1 1 d . . .
C32 C 0.67573(13) 0.00043(11) 0.24131(10) 0.0259(4) Uani 1 1 d . . .
C33 C 0.74797(13) 0.13885(11) 0.22740(9) 0.0230(3) Uani 1 1 d . . .
C34 C 0.69411(13) 0.10514(12) 0.15442(9) 0.0242(4) Uani 1 1 d . . .
C35 C 0.53815(14) 0.13803(13) 0.05148(9) 0.0271(4) Uani 1 1 d . . .
C36 C 0.32848(13) -0.02051(10) 0.22386(9) 0.0214(3) Uani 1 1 d . . .
C37 C 0.22820(12) 0.26117(10) 0.16151(9) 0.0196(3) Uani 1 1 d . . .
C38 C 0.47240(15) 0.21607(13) 0.03748(9) 0.0273(4) Uani 1 1 d . . .
C39 C 0.49210(14) 0.11769(12) 0.40510(8) 0.0270(4) Uani 1 1 d . . .
C40 C 0.31773(14) 0.27570(12) 0.06657(9) 0.0246(4) Uani 1 1 d . . .
C41 C 0.41507(14) 0.33834(11) 0.32644(9) 0.0257(4) Uani 1 1 d . . .
C42 C 0.50319(14) -0.06742(10) 0.22146(11) 0.0270(4) Uani 1 1 d . . .
C43 C 0.63630(14) 0.25701(11) 0.11527(9) 0.0253(4) Uani 1 1 d . . .
C44 C 0.27129(12) 0.22992(10) 0.28916(8) 0.0188(3) Uani 1 1 d . . .
C45 C 0.55264(14) -0.00427(11) 0.11663(10) 0.0271(4) Uani 1 1 d . . .
C46 C 0.47059(14) 0.27833(12) 0.38345(9) 0.0259(4) Uani 1 1 d . . .
C47 C 0.36346(14) 0.37588(10) 0.17288(10) 0.0252(4) Uani 1 1 d . . .
C48 C 0.72254(13) 0.10232(12) 0.34765(9) 0.0266(4) Uani 1 1 d . . .
C49 C 0.64742(14) 0.05795(12) 0.37739(9) 0.0279(4) Uani 1 1 d . . .
C50 C 0.46450(14) 0.40111(10) 0.22168(10) 0.0272(4) Uani 1 1 d . . .
C51 C 0.42696(14) -0.05345(10) 0.26133(10) 0.0259(4) Uani 1 1 d . . .
C52 C 0.32859(13) 0.07633(11) 0.32693(8) 0.0212(3) Uani 1 1 d . . .
C53 C 0.60414(14) -0.04243(11) 0.27028(10) 0.0280(4) Uani 1 1 d . . .
C54 C 0.23362(12) 0.07426(10) 0.13045(8) 0.0198(3) Uani 1 1 d . . .
C55 C 0.48645(14) 0.35398(11) 0.10934(10) 0.0269(4) Uani 1 1 d . . .
C56 C 0.32577(13) 0.17172(11) 0.34284(8) 0.0208(3) Uani 1 1 d . . .
C57 C 0.48944(14) 0.38292(11) 0.29640(10) 0.0272(4) Uani 1 1 d . . .
C58 C 0.47839(14) -0.04929(11) 0.14666(10) 0.0272(4) Uani 1 1 d . . .
C59 C 0.63972(14) 0.35598(11) 0.21925(10) 0.0260(4) Uani 1 1 d . . .
C60 C 0.49559(14) 0.05640(12) 0.05996(9) 0.0267(4) Uani 1 1 d . . .
C61 C 0.74498(13) 0.22925(11) 0.24235(9) 0.0236(4) Uani 1 1 d . . .
C62 C 0.37649(14) 0.34700(11) 0.10398(9) 0.0261(4) Uani 1 1 d . . .
C63 C 0.54048(14) 0.38780(10) 0.18174(10) 0.0274(4) Uani 1 1 d . . .
C64 C 0.24483(13) 0.13686(11) 0.08010(8) 0.0216(3) Uani 1 1 d . . .
C65 C 0.30206(13) -0.00176(10) 0.14588(9) 0.0224(3) Uani 1 1 d . . .
C66 C 0.73625(13) 0.07428(11) 0.28109(9) 0.0252(4) Uani 1 1 d . . .
C67 C 0.53321(14) 0.28989(12) 0.07670(9) 0.0267(4) Uani 1 1 d . . .
C68 C 0.58117(14) 0.28547(12) 0.38937(9) 0.0279(4) Uani 1 1 d . . .
C69 C 0.58987(14) -0.01312(12) 0.33957(10) 0.0284(4) Uani 1 1 d . . .
C70 C 0.71989(13) 0.19623(12) 0.36337(9) 0.0265(4) Uani 1 1 d . . .
C71 C 0.37502(14) -0.01559(11) 0.10755(9) 0.0254(4) Uani 1 1 d . . .
C72 C 0.64990(14) 0.01997(11) 0.16318(10) 0.0260(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0299(7) 0.0276(7) 0.0244(6) -0.0004(5) -0.0058(5) 0.0029(5)
C1 0.0384(11) 0.0316(10) 0.0259(9) -0.0022(7) -0.0092(8) 0.0116(8)
O2 0.0268(7) 0.0611(10) 0.0256(7) 0.0018(6) -0.0031(5) -0.0129(7)
C2 0.0236(9) 0.0326(9) 0.0159(7) -0.0051(6) 0.0042(6) 0.0002(7)
C3 0.0208(8) 0.0325(9) 0.0193(8) -0.0015(6) 0.0039(6) 0.0011(7)
C4 0.0204(8) 0.0203(8) 0.0206(7) -0.0002(6) 0.0040(6) 0.0014(6)
C5 0.0193(8) 0.0175(8) 0.0188(7) 0.0010(6) 0.0033(6) -0.0002(6)
C6 0.0173(8) 0.0159(7) 0.0182(7) -0.0006(5) 0.0020(6) 0.0000(6)
C7 0.0164(8) 0.0222(8) 0.0173(7) 0.0006(6) 0.0038(6) -0.0006(6)
C8 0.0206(8) 0.0232(8) 0.0200(7) -0.0013(6) 0.0020(6) 0.0001(6)
C9 0.0214(8) 0.0290(9) 0.0211(8) 0.0048(6) 0.0028(6) 0.0055(7)
C10 0.0199(8) 0.0372(10) 0.0184(7) 0.0021(7) -0.0003(6) -0.0025(7)
C11 0.0254(9) 0.0312(9) 0.0211(8) -0.0047(7) 0.0009(7) -0.0081(7)
C12 0.0224(8) 0.0220(8) 0.0215(8) -0.0002(6) 0.0022(6) -0.0018(6)
C13 0.0238(9) 0.0339(10) 0.0198(8) -0.0156(7) 0.0039(6) -0.0049(7)
C14 0.0262(9) 0.0402(10) 0.0104(7) 0.0046(6) 0.0004(6) 0.0005(7)
C15 0.0191(8) 0.0227(9) 0.0314(9) 0.0033(7) 0.0082(7) -0.0064(6)
C16 0.0231(9) 0.0218(8) 0.0323(9) 0.0166(7) 0.0051(7) 0.0041(7)
C17 0.0236(9) 0.0247(9) 0.0317(9) -0.0171(7) 0.0015(7) -0.0074(7)
C18 0.0210(8) 0.0381(10) 0.0112(7) -0.0062(6) -0.0009(6) -0.0024(7)
C19 0.0234(9) 0.0444(11) 0.0123(7) 0.0056(7) -0.0036(6) 0.0020(7)
C20 0.0234(9) 0.0326(9) 0.0215(8) -0.0023(7) 0.0099(7) -0.0019(7)
C21 0.0201(8) 0.0126(7) 0.0303(8) 0.0007(6) 0.0044(7) 0.0043(6)
C22 0.0225(8) 0.0303(9) 0.0194(7) 0.0140(6) 0.0030(6) 0.0024(7)
C23 0.0163(7) 0.0141(7) 0.0156(7) -0.0004(5) 0.0012(6) 0.0012(6)
C24 0.0220(8) 0.0146(8) 0.0280(8) -0.0070(6) 0.0071(7) 0.0017(6)
C25 0.0231(9) 0.0385(10) 0.0111(7) -0.0041(6) 0.0018(6) 0.0004(7)
C26 0.0215(9) 0.0424(10) 0.0137(7) -0.0062(7) -0.0051(6) -0.0038(7)
C27 0.0158(8) 0.0263(8) 0.0166(7) 0.0075(6) -0.0029(6) 0.0027(6)
C28 0.0157(8) 0.0291(9) 0.0265(8) -0.0070(7) -0.0021(6) -0.0055(6)
C29 0.0188(8) 0.0143(7) 0.0173(7) -0.0004(5) 0.0030(6) -0.0016(6)
C30 0.0178(8) 0.0153(7) 0.0242(8) 0.0047(6) 0.0059(6) -0.0006(6)
C31 0.0210(8) 0.0226(8) 0.0341(9) -0.0106(7) 0.0023(7) -0.0097(7)
C32 0.0188(8) 0.0194(8) 0.0378(9) 0.0017(7) 0.0055(7) 0.0083(6)
C33 0.0150(8) 0.0263(8) 0.0262(8) -0.0006(6) 0.0035(6) 0.0014(6)
C34 0.0181(8) 0.0285(9) 0.0274(8) -0.0053(7) 0.0087(7) 0.0004(7)
C35 0.0257(9) 0.0416(10) 0.0148(7) -0.0057(7) 0.0073(7) -0.0006(7)
C36 0.0211(8) 0.0104(7) 0.0324(9) 0.0008(6) 0.0071(7) -0.0044(6)
C37 0.0167(8) 0.0173(8) 0.0215(8) 0.0048(6) 0.0006(6) 0.0042(6)
C38 0.0284(9) 0.0401(10) 0.0130(7) 0.0058(7) 0.0053(6) 0.0003(8)
C39 0.0261(9) 0.0407(10) 0.0110(7) 0.0074(6) 0.0003(6) 0.0026(7)
C40 0.0221(8) 0.0298(9) 0.0179(7) 0.0123(6) -0.0007(6) 0.0043(7)
C41 0.0262(9) 0.0227(8) 0.0273(8) -0.0144(6) 0.0066(7) -0.0014(7)
C42 0.0243(9) 0.0106(7) 0.0449(10) -0.0003(7) 0.0085(8) 0.0026(6)
C43 0.0226(9) 0.0292(9) 0.0257(8) 0.0061(7) 0.0096(7) -0.0015(7)
C44 0.0179(8) 0.0198(8) 0.0181(7) -0.0058(6) 0.0044(6) -0.0008(6)
C45 0.0258(9) 0.0235(9) 0.0328(9) -0.0142(7) 0.0100(7) 0.0001(7)
C46 0.0247(9) 0.0336(9) 0.0171(7) -0.0146(6) 0.0023(6) -0.0039(7)
C47 0.0247(9) 0.0120(7) 0.0363(9) 0.0055(6) 0.0048(7) 0.0032(6)
C48 0.0151(8) 0.0358(10) 0.0224(8) 0.0077(7) -0.0048(6) 0.0043(7)
C49 0.0195(8) 0.0370(10) 0.0215(8) 0.0122(7) -0.0031(6) 0.0067(7)
C50 0.0265(9) 0.0095(7) 0.0447(10) -0.0016(6) 0.0088(8) -0.0025(6)
C51 0.0252(9) 0.0115(7) 0.0396(10) 0.0066(6) 0.0075(7) 0.0027(6)
C52 0.0195(8) 0.0246(8) 0.0193(7) 0.0088(6) 0.0050(6) 0.0016(6)
C53 0.0225(9) 0.0177(8) 0.0411(10) 0.0083(7) 0.0050(7) 0.0085(6)
C54 0.0165(8) 0.0209(8) 0.0186(7) -0.0078(6) -0.0004(6) -0.0033(6)
C55 0.0268(9) 0.0215(8) 0.0315(9) 0.0146(7) 0.0071(7) -0.0014(7)
C56 0.0204(8) 0.0289(9) 0.0127(7) -0.0019(6) 0.0043(6) -0.0002(6)
C57 0.0271(9) 0.0143(8) 0.0386(10) -0.0137(7) 0.0072(7) -0.0044(6)
C58 0.0253(9) 0.0157(8) 0.0401(10) -0.0116(7) 0.0087(7) -0.0017(6)
C59 0.0237(9) 0.0163(8) 0.0372(9) -0.0012(6) 0.0077(7) -0.0079(6)
C60 0.0260(9) 0.0350(10) 0.0199(8) -0.0139(7) 0.0082(7) -0.0034(7)
C61 0.0143(8) 0.0268(9) 0.0273(8) -0.0014(6) 0.0021(6) -0.0047(6)
C62 0.0244(9) 0.0232(8) 0.0286(8) 0.0155(7) 0.0046(7) 0.0041(7)
C63 0.0274(9) 0.0135(8) 0.0405(10) 0.0048(7) 0.0085(8) -0.0036(6)
C64 0.0175(8) 0.0292(9) 0.0130(7) -0.0036(6) -0.0036(6) -0.0019(6)
C65 0.0201(8) 0.0150(8) 0.0296(8) -0.0087(6) 0.0030(6) -0.0048(6)
C66 0.0141(8) 0.0270(9) 0.0303(9) 0.0036(7) -0.0001(6) 0.0062(6)
C67 0.0267(9) 0.0320(9) 0.0220(8) 0.0113(7) 0.0082(7) -0.0017(7)
C68 0.0238(9) 0.0356(10) 0.0198(8) -0.0152(7) -0.0009(7) -0.0064(7)
C69 0.0236(9) 0.0260(9) 0.0324(9) 0.0166(7) 0.0031(7) 0.0091(7)
C70 0.0145(8) 0.0384(10) 0.0199(8) -0.0042(7) -0.0056(6) -0.0020(7)
C71 0.0229(9) 0.0210(8) 0.0303(9) -0.0159(6) 0.0046(7) -0.0046(6)
C72 0.0218(9) 0.0225(9) 0.0352(9) -0.0075(7) 0.0107(7) 0.0038(6)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.348(2) . ?
O1 C1 1.455(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 C2 1.208(2) . ?
C2 C3 1.510(2) . ?
C3 C4 1.535(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.533(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.531(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.511(2) . ?
C6 C23 1.515(2) . ?
C6 C29 1.519(2) . ?
C7 C12 1.397(2) . ?
C7 C8 1.399(2) . ?
C8 C9 1.397(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.403(3) . ?
C13 C71 1.439(3) . ?
C13 C60 1.461(2) . ?
C14 C38 1.403(3) . ?
C14 C18 1.453(3) . ?
C14 C40 1.453(3) . ?
C15 C43 1.398(2) . ?
C15 C59 1.451(3) . ?
C15 C61 1.457(2) . ?
C16 C22 1.400(3) . ?
C16 C51 1.444(3) . ?
C16 C69 1.460(3) . ?
C17 C31 1.401(3) . ?
C17 C68 1.450(3) . ?
C17 C57 1.462(3) . ?
C18 C64 1.454(2) . ?
C19 C39 1.406(3) . ?
C19 C49 1.452(3) . ?
C19 C26 1.457(3) . ?
C20 C34 1.397(2) . ?
C20 C35 1.454(2) . ?
C20 C43 1.458(2) . ?
C21 C47 1.400(2) . ?
C21 C37 1.448(2) . ?
C21 C24 1.450(2) . ?
C22 C39 1.452(3) . ?
C22 C52 1.458(2) . ?
C23 C37 1.492(2) . ?
C23 C44 1.497(2) . ?
C23 C29 1.632(2) . ?
C24 C41 1.402(2) . ?
C24 C44 1.441(2) . ?
C25 C46 1.396(3) . ?
C25 C39 1.452(3) . ?
C25 C56 1.456(2) . ?
C26 C68 1.396(3) . ?
C26 C70 1.458(3) . ?
C27 C37 1.383(2) . ?
C27 C40 1.457(2) . ?
C27 C64 1.477(2) . ?
C28 C70 1.396(3) . ?
C28 C61 1.454(2) . ?
C28 C31 1.460(2) . ?
C29 C30 1.495(2) . ?
C29 C54 1.496(2) . ?
C30 C52 1.385(2) . ?
C30 C36 1.447(2) . ?
C31 C59 1.456(3) . ?
C32 C53 1.401(3) . ?
C32 C72 1.454(3) . ?
C32 C66 1.459(2) . ?
C33 C61 1.400(2) . ?
C33 C66 1.454(2) . ?
C33 C34 1.458(2) . ?
C34 C72 1.450(2) . ?
C35 C60 1.391(3) . ?
C35 C38 1.454(3) . ?
C36 C51 1.402(2) . ?
C36 C65 1.448(2) . ?
C38 C67 1.456(3) . ?
C40 C62 1.404(3) . ?
C41 C46 1.445(3) . ?
C41 C57 1.455(3) . ?
C42 C58 1.390(3) . ?
C42 C53 1.456(2) . ?
C42 C51 1.458(3) . ?
C43 C67 1.457(2) . ?
C44 C56 1.386(2) . ?
C45 C72 1.400(2) . ?
C45 C60 1.454(3) . ?
C45 C58 1.457(3) . ?
C46 C68 1.465(3) . ?
C47 C62 1.439(3) . ?
C47 C50 1.458(2) . ?
C48 C66 1.397(3) . ?
C48 C70 1.455(3) . ?
C48 C49 1.459(3) . ?
C49 C69 1.397(3) . ?
C50 C57 1.389(3) . ?
C50 C63 1.455(3) . ?
C52 C56 1.478(2) . ?
C53 C69 1.455(3) . ?
C54 C64 1.386(2) . ?
C54 C65 1.450(2) . ?
C55 C67 1.397(3) . ?
C55 C63 1.450(3) . ?
C55 C62 1.459(3) . ?
C58 C71 1.466(2) . ?
C59 C63 1.405(3) . ?
C65 C71 1.399(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 115.07(14) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 O1 123.37(16) . . ?
O2 C2 C3 124.56(17) . . ?
O1 C2 C3 112.07(14) . . ?
C2 C3 C4 110.25(14) . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 110.88(13) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 113.42(13) . . ?
C6 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 C23 118.97(13) . . ?
C7 C6 C29 117.95(13) . . ?
C23 C6 C29 65.08(10) . . ?
C7 C6 C5 113.18(13) . . ?
C23 C6 C5 116.24(12) . . ?
C29 C6 C5 117.47(13) . . ?
C12 C7 C8 119.14(14) . . ?
C12 C7 C6 119.70(14) . . ?
C8 C7 C6 120.82(14) . . ?
C9 C8 C7 120.36(15) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.09(16) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 119.77(15) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.31(16) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.30(16) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C71 119.69(16) . . ?
C18 C13 C60 119.99(16) . . ?
C71 C13 C60 107.89(15) . . ?
C38 C14 C18 120.20(16) . . ?
C38 C14 C40 120.21(16) . . ?
C18 C14 C40 107.94(15) . . ?
C43 C15 C59 120.14(16) . . ?
C43 C15 C61 119.76(15) . . ?
C59 C15 C61 107.83(15) . . ?
C22 C16 C51 119.61(15) . . ?
C22 C16 C69 120.11(16) . . ?
C51 C16 C69 107.78(16) . . ?
C31 C17 C68 120.37(17) . . ?
C31 C17 C57 119.41(17) . . ?
C68 C17 C57 108.07(16) . . ?
C13 C18 C14 119.49(16) . . ?
C13 C18 C64 120.49(16) . . ?
C14 C18 C64 108.63(15) . . ?
C39 C19 C49 119.83(17) . . ?
C39 C19 C26 119.82(17) . . ?
C49 C19 C26 108.04(16) . . ?
C34 C20 C35 120.07(16) . . ?
C34 C20 C43 119.94(15) . . ?
C35 C20 C43 107.73(15) . . ?
C47 C21 C37 121.12(15) . . ?
C47 C21 C24 120.21(15) . . ?
C37 C21 C24 108.52(14) . . ?
C16 C22 C39 119.95(16) . . ?
C16 C22 C52 120.40(15) . . ?
C39 C22 C52 108.09(15) . . ?
C37 C23 C44 105.08(13) . . ?
C37 C23 C6 126.85(13) . . ?
C44 C23 C6 126.27(13) . . ?
C37 C23 C29 115.20(12) . . ?
C44 C23 C29 114.86(12) . . ?
C6 C23 C29 57.59(9) . . ?
C41 C24 C44 121.42(15) . . ?
C41 C24 C21 119.90(16) . . ?
C44 C24 C21 108.70(13) . . ?
C46 C25 C39 120.16(16) . . ?
C46 C25 C56 120.49(15) . . ?
C39 C25 C56 108.22(15) . . ?
C68 C26 C19 120.35(17) . . ?
C68 C26 C70 119.84(17) . . ?
C19 C26 C70 108.03(16) . . ?
C37 C27 C40 119.58(15) . . ?
C37 C27 C64 120.80(14) . . ?
C40 C27 C64 107.42(15) . . ?
C70 C28 C61 120.19(16) . . ?
C70 C28 C31 119.80(16) . . ?
C61 C28 C31 107.87(15) . . ?
C30 C29 C54 105.00(13) . . ?
C30 C29 C6 126.69(13) . . ?
C54 C29 C6 126.63(13) . . ?
C30 C29 C23 115.11(12) . . ?
C54 C29 C23 114.83(12) . . ?
C6 C29 C23 57.33(9) . . ?
C52 C30 C36 119.51(15) . . ?
C52 C30 C29 123.71(14) . . ?
C36 C30 C29 108.07(13) . . ?
C17 C31 C59 120.31(17) . . ?
C17 C31 C28 119.67(17) . . ?
C59 C31 C28 107.74(15) . . ?
C53 C32 C72 120.52(16) . . ?
C53 C32 C66 119.75(17) . . ?
C72 C32 C66 107.77(15) . . ?
C61 C33 C66 119.93(15) . . ?
C61 C33 C34 119.95(15) . . ?
C66 C33 C34 107.86(15) . . ?
C20 C34 C72 119.88(16) . . ?
C20 C34 C33 119.99(15) . . ?
C72 C34 C33 108.03(15) . . ?
C60 C35 C38 119.55(17) . . ?
C60 C35 C20 120.08(16) . . ?
C38 C35 C20 108.33(15) . . ?
C51 C36 C30 120.95(15) . . ?
C51 C36 C65 120.28(16) . . ?
C30 C36 C65 108.86(13) . . ?
C27 C37 C21 119.63(15) . . ?
C27 C37 C23 123.72(14) . . ?
C21 C37 C23 108.06(13) . . ?
C14 C38 C35 120.31(17) . . ?
C14 C38 C67 119.95(17) . . ?
C35 C38 C67 107.92(15) . . ?
C19 C39 C22 120.02(17) . . ?
C19 C39 C25 119.94(17) . . ?
C22 C39 C25 108.55(15) . . ?
C62 C40 C14 119.66(16) . . ?
C62 C40 C27 120.59(16) . . ?
C14 C40 C27 108.53(15) . . ?
C24 C41 C46 119.09(16) . . ?
C24 C41 C57 119.80(16) . . ?
C46 C41 C57 108.68(16) . . ?
C58 C42 C53 120.18(17) . . ?
C58 C42 C51 120.43(16) . . ?
C53 C42 C51 107.45(16) . . ?
C15 C43 C67 119.90(16) . . ?
C15 C43 C20 120.25(15) . . ?
C67 C43 C20 108.09(15) . . ?
C56 C44 C24 119.23(14) . . ?
C56 C44 C23 123.88(14) . . ?
C24 C44 C23 108.12(13) . . ?
C72 C45 C60 119.92(16) . . ?
C72 C45 C58 119.87(17) . . ?
C60 C45 C58 108.09(16) . . ?
C25 C46 C41 119.67(15) . . ?
C25 C46 C68 120.12(16) . . ?
C41 C46 C68 107.73(16) . . ?
C21 C47 C62 119.32(15) . . ?
C21 C47 C50 119.68(16) . . ?
C62 C47 C50 108.67(16) . . ?
C66 C48 C70 120.03(16) . . ?
C66 C48 C49 120.02(16) . . ?
C70 C48 C49 108.01(16) . . ?
C69 C49 C19 120.34(17) . . ?
C69 C49 C48 119.96(17) . . ?
C19 C49 C48 108.05(16) . . ?
C57 C50 C63 120.55(16) . . ?
C57 C50 C47 120.16(16) . . ?
C63 C50 C47 107.48(16) . . ?
C36 C51 C16 119.47(16) . . ?
C36 C51 C42 119.55(16) . . ?
C16 C51 C42 108.66(15) . . ?
C30 C52 C22 119.93(16) . . ?
C30 C52 C56 120.88(14) . . ?
C22 C52 C56 107.58(14) . . ?
C32 C53 C69 120.12(17) . . ?
C32 C53 C42 119.48(17) . . ?
C69 C53 C42 108.13(16) . . ?
C64 C54 C65 119.46(15) . . ?
C64 C54 C29 123.69(14) . . ?
C65 C54 C29 108.15(13) . . ?
C67 C55 C63 120.00(16) . . ?
C67 C55 C62 119.91(16) . . ?
C63 C55 C62 108.13(16) . . ?
C44 C56 C25 119.98(15) . . ?
C44 C56 C52 120.67(13) . . ?
C25 C56 C52 107.56(14) . . ?
C50 C57 C41 120.23(16) . . ?
C50 C57 C17 120.23(17) . . ?
C41 C57 C17 107.52(16) . . ?
C42 C58 C45 120.31(16) . . ?
C42 C58 C71 119.85(16) . . ?
C45 C58 C71 107.32(16) . . ?
C63 C59 C15 119.79(16) . . ?
C63 C59 C31 119.96(17) . . ?
C15 C59 C31 108.36(15) . . ?
C35 C60 C45 120.00(16) . . ?
C35 C60 C13 120.46(16) . . ?
C45 C60 C13 108.10(16) . . ?
C33 C61 C28 119.86(16) . . ?
C33 C61 C15 120.11(15) . . ?
C28 C61 C15 108.19(15) . . ?
C40 C62 C47 119.64(16) . . ?
C40 C62 C55 120.19(16) . . ?
C47 C62 C55 107.73(15) . . ?
C59 C63 C55 120.10(17) . . ?
C59 C63 C50 119.54(17) . . ?
C55 C63 C50 107.98(16) . . ?
C54 C64 C18 119.80(15) . . ?
C54 C64 C27 120.82(14) . . ?
C18 C64 C27 107.48(15) . . ?
C71 C65 C36 120.18(15) . . ?
C71 C65 C54 121.00(16) . . ?
C36 C65 C54 108.38(14) . . ?
C48 C66 C33 120.08(16) . . ?
C48 C66 C32 120.08(17) . . ?
C33 C66 C32 108.05(15) . . ?
C55 C67 C38 120.08(16) . . ?
C55 C67 C43 120.06(16) . . ?
C38 C67 C43 107.92(15) . . ?
C26 C68 C17 120.04(17) . . ?
C26 C68 C46 119.60(17) . . ?
C17 C68 C46 108.00(16) . . ?
C49 C69 C53 120.07(17) . . ?
C49 C69 C16 119.75(17) . . ?
C53 C69 C16 107.97(16) . . ?
C28 C70 C48 119.91(16) . . ?
C28 C70 C26 120.28(16) . . ?
C48 C70 C26 107.86(16) . . ?
C65 C71 C13 119.46(15) . . ?
C65 C71 C58 119.71(16) . . ?
C13 C71 C58 108.61(16) . . ?
C45 C72 C34 120.05(16) . . ?
C45 C72 C32 119.62(17) . . ?
C34 C72 C32 108.29(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O1 C2 O2 -0.1(2) . . . . ?
C1 O1 C2 C3 178.98(14) . . . . ?
O2 C2 C3 C4 52.0(2) . . . . ?
O1 C2 C3 C4 -127.07(15) . . . . ?
C2 C3 C4 C5 60.45(18) . . . . ?
C3 C4 C5 C6 -178.13(13) . . . . ?
C4 C5 C6 C7 -77.65(16) . . . . ?
C4 C5 C6 C23 65.34(18) . . . . ?
C4 C5 C6 C29 139.49(14) . . . . ?
C23 C6 C7 C12 130.32(16) . . . . ?
C29 C6 C7 C12 54.9(2) . . . . ?
C5 C6 C7 C12 -87.79(18) . . . . ?
C23 C6 C7 C8 -56.4(2) . . . . ?
C29 C6 C7 C8 -131.81(16) . . . . ?
C5 C6 C7 C8 85.52(18) . . . . ?
C12 C7 C8 C9 1.8(2) . . . . ?
C6 C7 C8 C9 -171.56(15) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C10 C11 C12 C7 0.0(3) . . . . ?
C8 C7 C12 C11 -1.4(2) . . . . ?
C6 C7 C12 C11 172.00(15) . . . . ?
C71 C13 C18 C14 138.21(16) . . . . ?
C60 C13 C18 C14 0.7(2) . . . . ?
C71 C13 C18 C64 -1.2(2) . . . . ?
C60 C13 C18 C64 -138.67(16) . . . . ?
C38 C14 C18 C13 -0.2(2) . . . . ?
C40 C14 C18 C13 -143.32(15) . . . . ?
C38 C14 C18 C64 143.54(15) . . . . ?
C40 C14 C18 C64 0.37(17) . . . . ?
C51 C16 C22 C39 -137.72(16) . . . . ?
C69 C16 C22 C39 -0.4(2) . . . . ?
C51 C16 C22 C52 1.2(2) . . . . ?
C69 C16 C22 C52 138.53(16) . . . . ?
C7 C6 C23 C37 -10.6(2) . . . . ?
C29 C6 C23 C37 98.88(16) . . . . ?
C5 C6 C23 C37 -151.36(15) . . . . ?
C7 C6 C23 C44 151.79(15) . . . . ?
C29 C6 C23 C44 -98.73(16) . . . . ?
C5 C6 C23 C44 11.0(2) . . . . ?
C7 C6 C23 C29 -109.48(15) . . . . ?
C5 C6 C23 C29 109.76(14) . . . . ?
C47 C21 C24 C41 0.4(2) . . . . ?
C37 C21 C24 C41 146.03(15) . . . . ?
C47 C21 C24 C44 -145.67(15) . . . . ?
C37 C21 C24 C44 -0.01(18) . . . . ?
C39 C19 C26 C68 0.8(2) . . . . ?
C49 C19 C26 C68 142.92(15) . . . . ?
C39 C19 C26 C70 -142.09(15) . . . . ?
C49 C19 C26 C70 0.07(18) . . . . ?
C7 C6 C29 C30 -150.34(15) . . . . ?
C23 C6 C29 C30 98.67(16) . . . . ?
C5 C6 C29 C30 -9.3(2) . . . . ?
C7 C6 C29 C54 12.7(2) . . . . ?
C23 C6 C29 C54 -98.33(16) . . . . ?
C5 C6 C29 C54 153.74(14) . . . . ?
C7 C6 C29 C23 110.99(15) . . . . ?
C5 C6 C29 C23 -107.93(14) . . . . ?
C37 C23 C29 C30 122.00(15) . . . . ?
C44 C23 C29 C30 -0.34(19) . . . . ?
C6 C23 C29 C30 -118.90(15) . . . . ?
C37 C23 C29 C54 -0.13(18) . . . . ?
C44 C23 C29 C54 -122.47(15) . . . . ?
C6 C23 C29 C54 118.97(15) . . . . ?
C37 C23 C29 C6 -119.10(14) . . . . ?
C44 C23 C29 C6 118.56(15) . . . . ?
C54 C29 C30 C52 135.19(16) . . . . ?
C6 C29 C30 C52 -58.9(2) . . . . ?
C23 C29 C30 C52 7.9(2) . . . . ?
C54 C29 C30 C36 -11.99(16) . . . . ?
C6 C29 C30 C36 153.95(14) . . . . ?
C23 C29 C30 C36 -139.27(13) . . . . ?
C68 C17 C31 C59 137.70(16) . . . . ?
C57 C17 C31 C59 -0.3(2) . . . . ?
C68 C17 C31 C28 0.0(2) . . . . ?
C57 C17 C31 C28 -137.96(16) . . . . ?
C70 C28 C31 C17 0.1(2) . . . . ?
C61 C28 C31 C17 142.60(15) . . . . ?
C70 C28 C31 C59 -142.32(16) . . . . ?
C61 C28 C31 C59 0.21(18) . . . . ?
C35 C20 C34 C72 0.3(2) . . . . ?
C43 C20 C34 C72 138.02(17) . . . . ?
C35 C20 C34 C33 -137.71(17) . . . . ?
C43 C20 C34 C33 0.0(2) . . . . ?
C61 C33 C34 C20 -0.1(3) . . . . ?
C66 C33 C34 C20 142.14(16) . . . . ?
C61 C33 C34 C72 -142.53(16) . . . . ?
C66 C33 C34 C72 -0.29(18) . . . . ?
C34 C20 C35 C60 -0.2(2) . . . . ?
C43 C20 C35 C60 -142.43(16) . . . . ?
C34 C20 C35 C38 142.22(16) . . . . ?
C43 C20 C35 C38 -0.02(19) . . . . ?
C52 C30 C36 C51 4.5(2) . . . . ?
C29 C30 C36 C51 153.27(15) . . . . ?
C52 C30 C36 C65 -141.22(15) . . . . ?
C29 C30 C36 C65 7.58(17) . . . . ?
C40 C27 C37 C21 -2.3(2) . . . . ?
C64 C27 C37 C21 135.40(16) . . . . ?
C40 C27 C37 C23 -146.19(15) . . . . ?
C64 C27 C37 C23 -8.5(2) . . . . ?
C47 C21 C37 C27 4.0(2) . . . . ?
C24 C21 C37 C27 -141.33(15) . . . . ?
C47 C21 C37 C23 152.97(15) . . . . ?
C24 C21 C37 C23 7.67(18) . . . . ?
C44 C23 C37 C27 135.47(16) . . . . ?
C6 C23 C37 C27 -59.2(2) . . . . ?
C29 C23 C37 C27 8.0(2) . . . . ?
C44 C23 C37 C21 -11.98(16) . . . . ?
C6 C23 C37 C21 153.39(15) . . . . ?
C29 C23 C37 C21 -139.42(13) . . . . ?
C18 C14 C38 C35 -0.2(2) . . . . ?
C40 C14 C38 C35 138.46(16) . . . . ?
C18 C14 C38 C67 -138.66(16) . . . . ?
C40 C14 C38 C67 0.0(2) . . . . ?
C60 C35 C38 C14 0.1(2) . . . . ?
C20 C35 C38 C14 -142.57(16) . . . . ?
C60 C35 C38 C67 142.89(15) . . . . ?
C20 C35 C38 C67 0.25(18) . . . . ?
C49 C19 C39 C22 0.9(2) . . . . ?
C26 C19 C39 C22 138.68(16) . . . . ?
C49 C19 C39 C25 -138.24(16) . . . . ?
C26 C19 C39 C25 -0.5(2) . . . . ?
C16 C22 C39 C19 -0.3(2) . . . . ?
C52 C22 C39 C19 -143.64(15) . . . . ?
C16 C22 C39 C25 143.04(15) . . . . ?
C52 C22 C39 C25 -0.34(18) . . . . ?
C46 C25 C39 C19 -0.2(2) . . . . ?
C56 C25 C39 C19 143.84(15) . . . . ?
C46 C25 C39 C22 -143.52(15) . . . . ?
C56 C25 C39 C22 0.49(18) . . . . ?
C38 C14 C40 C62 0.3(2) . . . . ?
C18 C14 C40 C62 143.47(15) . . . . ?
C38 C14 C40 C27 -143.64(15) . . . . ?
C18 C14 C40 C27 -0.48(17) . . . . ?
C37 C27 C40 C62 -0.5(2) . . . . ?
C64 C27 C40 C62 -143.14(15) . . . . ?
C37 C27 C40 C14 143.07(15) . . . . ?
C64 C27 C40 C14 0.41(16) . . . . ?
C44 C24 C41 C46 2.9(2) . . . . ?
C21 C24 C41 C46 -138.83(16) . . . . ?
C44 C24 C41 C57 140.68(16) . . . . ?
C21 C24 C41 C57 -1.0(2) . . . . ?
C59 C15 C43 C67 0.3(2) . . . . ?
C61 C15 C43 C67 137.96(17) . . . . ?
C59 C15 C43 C20 -138.35(17) . . . . ?
C61 C15 C43 C20 -0.6(2) . . . . ?
C34 C20 C43 C15 0.4(3) . . . . ?
C35 C20 C43 C15 142.69(16) . . . . ?
C34 C20 C43 C67 -142.51(16) . . . . ?
C35 C20 C43 C67 -0.22(18) . . . . ?
C41 C24 C44 C56 -4.3(2) . . . . ?
C21 C24 C44 C56 141.16(15) . . . . ?
C41 C24 C44 C23 -153.07(15) . . . . ?
C21 C24 C44 C23 -7.64(18) . . . . ?
C37 C23 C44 C56 -135.02(16) . . . . ?
C6 C23 C44 C56 59.5(2) . . . . ?
C29 C23 C44 C56 -7.4(2) . . . . ?
C37 C23 C44 C24 11.99(17) . . . . ?
C6 C23 C44 C24 -153.49(14) . . . . ?
C29 C23 C44 C24 139.64(13) . . . . ?
C39 C25 C46 C41 137.95(16) . . . . ?
C56 C25 C46 C41 -1.7(2) . . . . ?
C39 C25 C46 C68 0.6(2) . . . . ?
C56 C25 C46 C68 -139.04(16) . . . . ?
C24 C41 C46 C25 0.1(2) . . . . ?
C57 C41 C46 C25 -141.92(16) . . . . ?
C24 C41 C46 C68 142.17(15) . . . . ?
C57 C41 C46 C68 0.12(17) . . . . ?
C37 C21 C47 C62 -2.8(2) . . . . ?
C24 C21 C47 C62 138.52(16) . . . . ?
C37 C21 C47 C50 -140.78(16) . . . . ?
C24 C21 C47 C50 0.6(2) . . . . ?
C39 C19 C49 C69 -1.0(2) . . . . ?
C26 C19 C49 C69 -143.14(15) . . . . ?
C39 C19 C49 C48 142.07(15) . . . . ?
C26 C19 C49 C48 -0.08(17) . . . . ?
C66 C48 C49 C69 0.6(2) . . . . ?
C70 C48 C49 C69 143.29(15) . . . . ?
C66 C48 C49 C19 -142.66(16) . . . . ?
C70 C48 C49 C19 0.06(17) . . . . ?
C21 C47 C50 C57 -0.8(2) . . . . ?
C62 C47 C50 C57 -142.79(16) . . . . ?
C21 C47 C50 C63 142.24(15) . . . . ?
C62 C47 C50 C63 0.28(18) . . . . ?
C30 C36 C51 C16 -3.0(2) . . . . ?
C65 C36 C51 C16 138.91(16) . . . . ?
C30 C36 C51 C42 -140.92(16) . . . . ?
C65 C36 C51 C42 0.9(2) . . . . ?
C22 C16 C51 C36 0.1(2) . . . . ?
C69 C16 C51 C36 -141.87(16) . . . . ?
C22 C16 C51 C42 142.21(16) . . . . ?
C69 C16 C51 C42 0.19(17) . . . . ?
C58 C42 C51 C36 -0.8(2) . . . . ?
C53 C42 C51 C36 141.99(15) . . . . ?
C58 C42 C51 C16 -142.77(16) . . . . ?
C53 C42 C51 C16 -0.03(18) . . . . ?
C36 C30 C52 C22 -3.1(2) . . . . ?
C29 C30 C52 C22 -146.81(15) . . . . ?
C36 C30 C52 C56 135.51(16) . . . . ?
C29 C30 C52 C56 -8.2(2) . . . . ?
C16 C22 C52 C30 0.4(2) . . . . ?
C39 C22 C52 C30 143.53(15) . . . . ?
C16 C22 C52 C56 -143.13(15) . . . . ?
C39 C22 C52 C56 0.05(18) . . . . ?
C72 C32 C53 C69 -137.87(16) . . . . ?
C66 C32 C53 C69 0.3(2) . . . . ?
C72 C32 C53 C42 0.0(2) . . . . ?
C66 C32 C53 C42 138.15(16) . . . . ?
C58 C42 C53 C32 0.4(2) . . . . ?
C51 C42 C53 C32 -142.49(16) . . . . ?
C58 C42 C53 C69 142.72(16) . . . . ?
C51 C42 C53 C69 -0.14(18) . . . . ?
C30 C29 C54 C64 -135.08(15) . . . . ?
C6 C29 C54 C64 59.0(2) . . . . ?
C23 C29 C54 C64 -7.6(2) . . . . ?
C30 C29 C54 C65 12.10(16) . . . . ?
C6 C29 C54 C65 -153.85(14) . . . . ?
C23 C29 C54 C65 139.55(13) . . . . ?
C24 C44 C56 C25 2.7(2) . . . . ?
C23 C44 C56 C25 146.28(16) . . . . ?
C24 C44 C56 C52 -135.68(16) . . . . ?
C23 C44 C56 C52 7.9(2) . . . . ?
C46 C25 C56 C44 0.3(2) . . . . ?
C39 C25 C56 C44 -143.61(15) . . . . ?
C46 C25 C56 C52 143.41(16) . . . . ?
C39 C25 C56 C52 -0.46(18) . . . . ?
C30 C52 C56 C44 0.0(2) . . . . ?
C22 C52 C56 C44 143.10(16) . . . . ?
C30 C52 C56 C25 -142.81(16) . . . . ?
C22 C52 C56 C25 0.25(17) . . . . ?
C63 C50 C57 C41 -138.09(17) . . . . ?
C47 C50 C57 C41 0.2(2) . . . . ?
C63 C50 C57 C17 -0.1(2) . . . . ?
C47 C50 C57 C17 138.18(17) . . . . ?
C24 C41 C57 C50 0.7(2) . . . . ?
C46 C41 C57 C50 142.46(15) . . . . ?
C24 C41 C57 C17 -141.94(15) . . . . ?
C46 C41 C57 C17 -0.20(18) . . . . ?
C31 C17 C57 C50 0.1(2) . . . . ?
C68 C17 C57 C50 -142.45(15) . . . . ?
C31 C17 C57 C41 142.80(15) . . . . ?
C68 C17 C57 C41 0.21(17) . . . . ?
C53 C42 C58 C45 -0.7(2) . . . . ?
C51 C42 C58 C45 137.36(17) . . . . ?
C53 C42 C58 C71 -137.86(16) . . . . ?
C51 C42 C58 C71 0.2(2) . . . . ?
C72 C45 C58 C42 0.7(2) . . . . ?
C60 C45 C58 C42 -141.71(16) . . . . ?
C72 C45 C58 C71 142.56(16) . . . . ?
C60 C45 C58 C71 0.12(18) . . . . ?
C43 C15 C59 C63 -0.5(2) . . . . ?
C61 C15 C59 C63 -142.68(16) . . . . ?
C43 C15 C59 C31 142.24(16) . . . . ?
C61 C15 C59 C31 0.09(18) . . . . ?
C17 C31 C59 C63 0.4(2) . . . . ?
C28 C31 C59 C63 142.51(16) . . . . ?
C17 C31 C59 C15 -142.29(16) . . . . ?
C28 C31 C59 C15 -0.18(18) . . . . ?
C38 C35 C60 C45 -138.60(16) . . . . ?
C20 C35 C60 C45 -0.3(2) . . . . ?
C38 C35 C60 C13 0.5(2) . . . . ?
C20 C35 C60 C13 138.75(17) . . . . ?
C72 C45 C60 C35 0.7(2) . . . . ?
C58 C45 C60 C35 143.14(16) . . . . ?
C72 C45 C60 C13 -142.84(16) . . . . ?
C58 C45 C60 C13 -0.42(18) . . . . ?
C18 C13 C60 C35 -0.9(2) . . . . ?
C71 C13 C60 C35 -142.80(15) . . . . ?
C18 C13 C60 C45 142.48(15) . . . . ?
C71 C13 C60 C45 0.56(17) . . . . ?
C66 C33 C61 C28 0.6(2) . . . . ?
C34 C33 C61 C28 138.38(17) . . . . ?
C66 C33 C61 C15 -137.88(17) . . . . ?
C34 C33 C61 C15 -0.1(2) . . . . ?
C70 C28 C61 C33 -0.7(2) . . . . ?
C31 C28 C61 C33 -143.06(16) . . . . ?
C70 C28 C61 C15 142.21(16) . . . . ?
C31 C28 C61 C15 -0.15(18) . . . . ?
C43 C15 C61 C33 0.5(2) . . . . ?
C59 C15 C61 C33 142.83(16) . . . . ?
C43 C15 C61 C28 -142.29(16) . . . . ?
C59 C15 C61 C28 0.04(18) . . . . ?
C14 C40 C62 C47 -137.98(16) . . . . ?
C27 C40 C62 C47 1.6(2) . . . . ?
C14 C40 C62 C55 -0.6(2) . . . . ?
C27 C40 C62 C55 139.04(16) . . . . ?
C21 C47 C62 C40 0.0(2) . . . . ?
C50 C47 C62 C40 142.16(15) . . . . ?
C21 C47 C62 C55 -142.08(15) . . . . ?
C50 C47 C62 C55 0.04(18) . . . . ?
C67 C55 C62 C40 0.5(2) . . . . ?
C63 C55 C62 C40 -142.22(15) . . . . ?
C67 C55 C62 C47 142.35(15) . . . . ?
C63 C55 C62 C47 -0.34(18) . . . . ?
C15 C59 C63 C55 0.5(2) . . . . ?
C31 C59 C63 C55 -137.99(17) . . . . ?
C15 C59 C63 C50 138.11(17) . . . . ?
C31 C59 C63 C50 -0.4(2) . . . . ?
C67 C55 C63 C59 -0.2(2) . . . . ?
C62 C55 C63 C59 142.44(16) . . . . ?
C67 C55 C63 C50 -142.14(16) . . . . ?
C62 C55 C63 C50 0.51(17) . . . . ?
C57 C50 C63 C59 0.2(2) . . . . ?
C47 C50 C63 C59 -142.67(15) . . . . ?
C57 C50 C63 C55 142.41(15) . . . . ?
C47 C50 C63 C55 -0.49(17) . . . . ?
C65 C54 C64 C18 2.4(2) . . . . ?
C29 C54 C64 C18 146.12(15) . . . . ?
C65 C54 C64 C27 -135.76(15) . . . . ?
C29 C54 C64 C27 8.0(2) . . . . ?
C13 C18 C64 C54 0.1(2) . . . . ?
C14 C18 C64 C54 -143.19(15) . . . . ?
C13 C18 C64 C27 143.15(15) . . . . ?
C14 C18 C64 C27 -0.11(17) . . . . ?
C37 C27 C64 C54 0.3(2) . . . . ?
C40 C27 C64 C54 142.44(15) . . . . ?
C37 C27 C64 C18 -142.30(15) . . . . ?
C40 C27 C64 C18 -0.18(16) . . . . ?
C51 C36 C65 C71 -0.6(2) . . . . ?
C30 C36 C65 C71 145.34(15) . . . . ?
C51 C36 C65 C54 -145.81(15) . . . . ?
C30 C36 C65 C54 0.16(17) . . . . ?
C64 C54 C65 C71 -3.9(2) . . . . ?
C29 C54 C65 C71 -152.68(14) . . . . ?
C64 C54 C65 C36 140.98(15) . . . . ?
C29 C54 C65 C36 -7.83(17) . . . . ?
C70 C48 C66 C33 0.1(2) . . . . ?
C49 C48 C66 C33 138.34(17) . . . . ?
C70 C48 C66 C32 -138.47(16) . . . . ?
C49 C48 C66 C32 -0.2(2) . . . . ?
C61 C33 C66 C48 -0.3(2) . . . . ?
C34 C33 C66 C48 -142.58(16) . . . . ?
C61 C33 C66 C32 142.61(16) . . . . ?
C34 C33 C66 C32 0.36(18) . . . . ?
C53 C32 C66 C48 -0.2(2) . . . . ?
C72 C32 C66 C48 142.65(16) . . . . ?
C53 C32 C66 C33 -143.17(16) . . . . ?
C72 C32 C66 C33 -0.28(18) . . . . ?
C63 C55 C67 C38 138.19(16) . . . . ?
C62 C55 C67 C38 -0.1(2) . . . . ?
C63 C55 C67 C43 -0.1(2) . . . . ?
C62 C55 C67 C43 -138.38(16) . . . . ?
C14 C38 C67 C55 -0.1(2) . . . . ?
C35 C38 C67 C55 -143.11(15) . . . . ?
C14 C38 C67 C43 142.60(16) . . . . ?
C35 C38 C67 C43 -0.38(18) . . . . ?
C15 C43 C67 C55 0.0(2) . . . . ?
C20 C43 C67 C55 143.10(16) . . . . ?
C15 C43 C67 C38 -142.69(16) . . . . ?
C20 C43 C67 C38 0.37(18) . . . . ?
C19 C26 C68 C17 -137.99(16) . . . . ?
C70 C26 C68 C17 0.6(2) . . . . ?
C19 C26 C68 C46 -0.4(2) . . . . ?
C70 C26 C68 C46 138.19(16) . . . . ?
C31 C17 C68 C26 -0.3(2) . . . . ?
C57 C17 C68 C26 141.83(15) . . . . ?
C31 C17 C68 C46 -142.31(15) . . . . ?
C57 C17 C68 C46 -0.14(17) . . . . ?
C25 C46 C68 C26 -0.3(2) . . . . ?
C41 C46 C68 C26 -142.16(15) . . . . ?
C25 C46 C68 C17 141.85(15) . . . . ?
C41 C46 C68 C17 0.01(17) . . . . ?
C19 C49 C69 C53 138.22(17) . . . . ?
C48 C49 C69 C53 -0.5(2) . . . . ?
C19 C49 C69 C16 0.4(2) . . . . ?
C48 C49 C69 C16 -138.38(16) . . . . ?
C32 C53 C69 C49 0.1(2) . . . . ?
C42 C53 C69 C49 -141.99(16) . . . . ?
C32 C53 C69 C16 142.32(15) . . . . ?
C42 C53 C69 C16 0.25(18) . . . . ?
C22 C16 C69 C49 0.3(2) . . . . ?
C51 C16 C69 C49 142.11(16) . . . . ?
C22 C16 C69 C53 -142.07(15) . . . . ?
C51 C16 C69 C53 -0.27(18) . . . . ?
C61 C28 C70 C48 0.4(2) . . . . ?
C31 C28 C70 C48 138.37(16) . . . . ?
C61 C28 C70 C26 -137.79(16) . . . . ?
C31 C28 C70 C26 0.2(2) . . . . ?
C66 C48 C70 C28 -0.1(2) . . . . ?
C49 C48 C70 C28 -142.82(16) . . . . ?
C66 C48 C70 C26 142.69(16) . . . . ?
C49 C48 C70 C26 -0.02(17) . . . . ?
C68 C26 C70 C28 -0.5(2) . . . . ?
C19 C26 C70 C28 142.60(15) . . . . ?
C68 C26 C70 C48 -143.11(15) . . . . ?
C19 C26 C70 C48 -0.03(17) . . . . ?
C36 C65 C71 C13 -138.02(15) . . . . ?
C54 C65 C71 C13 2.8(2) . . . . ?
C36 C65 C71 C58 0.1(2) . . . . ?
C54 C65 C71 C58 140.88(16) . . . . ?
C18 C13 C71 C65 -0.3(2) . . . . ?
C60 C13 C71 C65 141.79(15) . . . . ?
C18 C13 C71 C58 -142.54(15) . . . . ?
C60 C13 C71 C58 -0.48(17) . . . . ?
C42 C58 C71 C65 0.1(2) . . . . ?
C45 C58 C71 C65 -141.94(15) . . . . ?
C42 C58 C71 C13 142.27(15) . . . . ?
C45 C58 C71 C13 0.22(18) . . . . ?
C60 C45 C72 C34 -0.6(2) . . . . ?
C58 C45 C72 C34 -138.62(17) . . . . ?
C60 C45 C72 C32 137.66(17) . . . . ?
C58 C45 C72 C32 -0.4(2) . . . . ?
C20 C34 C72 C45 0.1(2) . . . . ?
C33 C34 C72 C45 142.55(16) . . . . ?
C20 C34 C72 C32 -142.37(16) . . . . ?
C33 C34 C72 C32 0.12(19) . . . . ?
C53 C32 C72 C45 0.0(2) . . . . ?
C66 C32 C72 C45 -142.52(16) . . . . ?
C53 C32 C72 C34 142.65(16) . . . . ?
C66 C32 C72 C34 0.10(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        22.80
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 942996'