# Supplementary Material (ESI) for Perkin Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 207/471

data_trimer19

_publ_contact_author_name   'Prof. Robert J. Ferrier'
_publ_contact_author_address
;
C/- Industrial Research Ltd.,
PO Box 31-310
Lower Hutt.
New Zealand.
;
_publ_contact_author_email  'r.ferrier@irl.cri.nz'
_publ_requested_journal     'Journal of the American Chemical Society'
_publ_section_title         
;
A Tennis Ball and a Basket/Lid Route to C60: Two Relevant C45 Compounds
;
_publ_author_name           
;
Robert J. Ferrier, Steven G. Holden, Olga Gladkikh
;
_publ_author_address        
;
School of Chemical and Physical Sciences,
Victoria University of Wellington,
P.O. Box 600, Wellington,
New Zealand.
;
_publ_section_abstract      
;
Two formal synthetic routes to C60, both heavily symmetry dependent
and based on the use of the C15H18 hydrocarbon 'trindane' which is a 
repeating unit within the spherical structure, are proposed. One 
relies on Diels-Alder coupling of two C30 derivatives of a readily 
prepared 'trindanone' dimer to give a T-shaped molecule which on 
dehydrogenation would afford the spherical target by a 'tennis ball 
approach'. The other proposes a C45 bowl-like hydrocarbon which could 
be capped by a C15 lid prior to dehydrogenation. Progress along these 
routes is reported and two relevant but 'off-route' C45 compounds are 
described.
;

_audit_creation_method            SHELXL
_chemical_name_systematic        
;
(6cSR, 6dRS, 13aSR, 13bRS)-
2,3,4,5,6,6c,6d,7,8,9,10,11,12,13a,13b,14,15,16,17,18,19,20, 21-Triicosahydro-
1H-tris(as-indaceno)[4,5-a:4',5'-f:4'',5''-l]trinden-13-one
;
_chemical_name_common             ?
_chemical_formula_moiety          'C45 H44 O'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C45 H44 O'
_chemical_formula_weight          600.8
_chemical_melting_point           '>523 K'
_chemical_compound_source         'synthesised by authors'


loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            'Monoclinic C'
_symmetry_space_group_name_H-M    C2/c

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

_cell_length_a                    30.5643(6)
_cell_length_b                    11.0494(2)
_cell_length_c                    21.8027(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  115.3890(10)
_cell_angle_gamma                 90.00
_cell_volume                      6652.0(2)
_cell_formula_units_Z             8
_cell_measurement_temperature     149(2)
_cell_measurement_reflns_used     1842
_cell_measurement_theta_min       2.21
_cell_measurement_theta_max       27.08

_exptl_crystal_description        plate
_exptl_crystal_colour             white
_exptl_crystal_size_max           0.21
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.06
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.200
_exptl_crystal_density_method     'none'
_exptl_crystal_F_000              2576
_exptl_absorpt_coefficient_mu     0.069
_exptl_absorpt_correction_type    psi-scan
_exptl_absorpt_correction_T_min   0.464420
_exptl_absorpt_correction_T_max   1.000000

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       149(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        'CCD area detector'
_diffrn_measurement_method        'phi and omega scan'
_diffrn_standards_number          3
_diffrn_standards_interval_count  97
_diffrn_standards_interval_time   0
_diffrn_standards_decay_%         0
_diffrn_reflns_number             19936
_diffrn_reflns_av_R_equivalents   0.0688
_diffrn_reflns_av_sigmaI/netI     0.0649
_diffrn_reflns_limit_h_min        -38
_diffrn_reflns_limit_h_max        39
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_limit_l_max        27
_diffrn_reflns_theta_min          1.03
_diffrn_reflns_theta_max          28.42
_reflns_number_total              14379
_reflns_number_gt                 10861
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'Bruker SMART'
_computing_cell_refinement        'Bruker SMART'
_computing_data_reduction         'Bruker SHELXTL'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     XPMA
_computing_publication_material   'SHELXL-93 (Sheldrick, 1993)'

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses 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 observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1874P)^2^+28.6626P] 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     'refxyz except for solvent molecules'
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        none
_refine_ls_number_reflns          14379
_refine_ls_number_parameters      901
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0859
_refine_ls_R_factor_gt            0.0655
_refine_ls_wR_factor_all          0.2142
_refine_ls_wR_factor_ref          0.1863
_refine_ls_goodness_of_fit_all    0.701
_refine_ls_goodness_of_fit_ref    0.705
_refine_ls_restrained_S_all       0.701
_refine_ls_restrained_S_obs       0.705
_refine_ls_shift/su_max          12.151
_refine_ls_shift/esd_mean         0.862

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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc
 _atom_site_refinement
 _atom_site_disorder_group
C'16 C 0.31648(13) 0.8891(3) 0.3916(2) 0.0430(8) Uani 1 d . .
H16C H 0.28231(13) 0.9031(3) 0.3750(2) 0.080 Uiso 1 d R .
H16D H 0.32571(13) 0.8262(3) 0.4252(2) 0.080 Uiso 1 d R .
C'17 C 0.34481(10) 1.0052(2) 0.4220(2) 0.0292(6) Uani 1 d . .
H17C H 0.35622(10) 1.0066(2) 0.4705(2) 0.080 Uiso 1 d R .
H17D H 0.32518(10) 1.0755(2) 0.4031(2) 0.080 Uiso 1 d R .
C'17A C 0.38650(9) 0.9998(2) 0.40268(13) 0.0224(5) Uani 1 d . .
C'17B C 0.42900(9) 1.0673(2) 0.42676(12) 0.0205(5) Uani 1 d . .
C'18 C 0.44489(10) 1.1637(2) 0.48113(14) 0.0246(5) Uani 1 d . .
H18C H 0.44910(10) 1.1302(2) 0.52392(14) 0.080 Uiso 1 d R .
H18D H 0.42150(10) 1.2279(2) 0.46915(14) 0.080 Uiso 1 d R .
C'19 C 0.49315(10) 1.2100(2) 0.48484(14) 0.0272(5) Uani 1 d . .
H19C H 0.51826(10) 1.2009(2) 0.53003(14) 0.080 Uiso 1 d R .
H19D H 0.49058(10) 1.2942(2) 0.47288(14) 0.080 Uiso 1 d R .
C'20 C 0.50516(9) 1.1350(2) 0.43445(12) 0.0205(5) Uani 1 d . .
H20C H 0.53480(9) 1.0910(2) 0.45788(12) 0.080 Uiso 1 d R .
H20D H 0.50847(9) 1.1866(2) 0.40123(12) 0.080 Uiso 1 d R .
C'20A C 0.46309(9) 1.0492(2) 0.40107(12) 0.0183(4) Uani 1 d . .
C'20B C 0.45465(8) 0.9617(2) 0.35012(12) 0.0186(4) Uani 1 d . .
C'20C C 0.48310(9) 0.9208(2) 0.31413(12) 0.0177(4) Uani 1 d . .
C'20D C 0.52815(9) 0.9372(2) 0.31954(12) 0.0175(4) Uani 1 d . .
C'21 C 0.57273(9) 1.0026(2) 0.36995(12) 0.0193(5) Uani 1 d . .
H21C H 0.58620(9) 0.9620(2) 0.41301(12) 0.080 Uiso 1 d R .
H21D H 0.56523(9) 1.0846(2) 0.37648(12) 0.080 Uiso 1 d R .
C'21A C 0.60700(9) 0.9986(2) 0.33688(12) 0.0182(4) Uani 1 d . .
C'21B C 0.65012(8) 1.0612(2) 0.35476(12) 0.0186(4) Uani 1 d . .
C'1 C 0.67582(9) 1.1449(2) 0.41445(14) 0.0247(5) Uani 1 d . .
H1AA H 0.67728(9) 1.1105(2) 0.45570(14) 0.080 Uiso 1 d R .
H1AB H 0.65995(9) 1.2221(2) 0.40701(14) 0.080 Uiso 1 d R .
C'2 C 0.72667(10) 1.1566(2) 0.41657(14) 0.0269(5) Uani 1 d . .
H2AA H 0.74819(10) 1.0970(2) 0.44636(14) 0.080 Uiso 1 d R .
H2AB H 0.73990(10) 1.2356(2) 0.43199(14) 0.080 Uiso 1 d R .
C'3 C 0.71934(10) 1.1354(2) 0.34284(14) 0.0261(5) Uani 1 d . .
H3CA H 0.74670(10) 1.0950(2) 0.34147(14) 0.080 Uiso 1 d R .
H3CB H 0.71403(10) 1.2104(2) 0.31847(14) 0.080 Uiso 1 d R .
C'3A C 0.67457(9) 1.0559(2) 0.31397(12) 0.0204(5) Uani 1 d . .
C'3B C 0.65562(9) 0.9888(2) 0.25436(13) 0.0212(5) Uani 1 d . .
C'4 C 0.67348(11) 0.9743(2) 0.20013(14) 0.0291(6) Uani 1 d . .
H4AA H 0.70747(11) 0.9561(2) 0.21978(14) 0.080 Uiso 1 d R .
H4AB H 0.66770(11) 1.0463(2) 0.17311(14) 0.080 Uiso 1 d R .
C'5 C 0.64354(11) 0.8679(3) 0.1576(2) 0.0318(6) Uani 1 d . .
H5AA H 0.66064(11) 0.7930(3) 0.1734(2) 0.080 Uiso 1 d R .
H5AB H 0.63665(11) 0.8782(3) 0.1107(2) 0.080 Uiso 1 d R .
C'6 C 0.59654(10) 0.8684(2) 0.16727(13) 0.0245(5) Uani 1 d . .
H6GA H 0.58461(10) 0.7877(2) 0.16637(13) 0.080 Uiso 1 d R .
H6GB H 0.57191(10) 0.9159(2) 0.13284(13) 0.080 Uiso 1 d R .
C'6A C 0.61214(9) 0.9254(2) 0.23630(12) 0.0194(5) Uani 1 d . .
C'6B C 0.58847(9) 0.9278(2) 0.27802(12) 0.0181(4) Uani 1 d . .
C'6C C 0.53975(9) 0.8768(2) 0.26538(12) 0.0176(4) Uani 1 d . .
H6JA H 0.51701(9) 0.9076(2) 0.22229(12) 0.080 Uiso 1 d R .
C'6D C 0.53182(8) 0.7365(2) 0.26417(12) 0.0182(4) Uani 1 d . .
H6KA H 0.52938(8) 0.7045(2) 0.22188(12) 0.080 Uiso 1 d R .
C'6E C 0.56854(9) 0.6625(2) 0.32231(12) 0.0194(5) Uani 1 d . .
C'6F C 0.61484(9) 0.6226(2) 0.33373(13) 0.0211(5) Uani 1 d . .
C'7 C 0.64344(10) 0.6446(2) 0.29324(14) 0.0251(5) Uani 1 d . .
H7AA H 0.65452(10) 0.7269(2) 0.29805(14) 0.080 Uiso 1 d R .
H7AB H 0.62416(10) 0.6279(2) 0.24600(14) 0.080 Uiso 1 d R .
C'8 C 0.68654(10) 0.5560(2) 0.32361(15) 0.0275(6) Uani 1 d . .
H8AA H 0.71611(10) 0.5962(2) 0.33037(15) 0.080 Uiso 1 d R .
H8AB H 0.68184(10) 0.4888(2) 0.29349(15) 0.080 Uiso 1 d R .
C'9 C 0.68892(10) 0.5114(2) 0.39174(14) 0.0271(5) Uani 1 d . .
H9CA H 0.71473(10) 0.5506(2) 0.42907(14) 0.080 Uiso 1 d R .
H9CB H 0.69369(10) 0.4254(2) 0.39631(14) 0.080 Uiso 1 d R .
C'9A C 0.64022(9) 0.5462(2) 0.38897(13) 0.0217(5) Uani 1 d . .
C'9B C 0.62078(9) 0.5094(2) 0.43296(13) 0.0225(5) Uani 1 d . .
C'10 C 0.64168(10) 0.4296(2) 0.49514(14) 0.0265(5) Uani 1 d . .
H10C H 0.66367(10) 0.4740(2) 0.53401(14) 0.080 Uiso 1 d R .
H10D H 0.65829(10) 0.3613(2) 0.48786(14) 0.080 Uiso 1 d R .
C'11 C 0.59654(11) 0.3894(2) 0.5041(2) 0.0324(6) Uani 1 d . .
H11C H 0.60396(11) 0.3806(2) 0.5514(2) 0.080 Uiso 1 d R .
H11D H 0.58460(11) 0.3135(2) 0.4817(2) 0.080 Uiso 1 d R .
C'12 C 0.55882(11) 0.4904(2) 0.47170(15) 0.0286(6) Uani 1 d . .
H12C H 0.55999(11) 0.5488(2) 0.50498(15) 0.080 Uiso 1 d R .
H12D H 0.52666(11) 0.4578(2) 0.44975(15) 0.080 Uiso 1 d R .
C'12A C 0.57425(9) 0.5460(2) 0.42081(13) 0.0219(5) Uani 1 d . .
C'12B C 0.54867(9) 0.6210(2) 0.36569(12) 0.0204(5) Uani 1 d . .
C'13 C 0.49753(9) 0.6562(2) 0.33918(13) 0.0206(5) Uani 1 d . .
O'1 O 0.47083(7) 0.6365(2) 0.36621(10) 0.0287(4) Uani 1 d . .
C'13A C 0.48303(9) 0.7145(2) 0.26931(12) 0.0185(4) Uani 1 d . .
H13B H 0.46430(9) 0.6570(2) 0.23512(12) 0.080 Uiso 1 d R .
C'13B C 0.45248(9) 0.8301(2) 0.25943(12) 0.0191(5) Uani 1 d . .
H'13B H 0.44930(9) 0.8609(2) 0.21253(13) 0.080 Uiso 1 d R .
C'14 C 0.40554(9) 0.8120(2) 0.26810(13) 0.0217(5) Uani 1 d . .
H14C H 0.40257(9) 0.7296(2) 0.27975(13) 0.080 Uiso 1 d R .
H14D H 0.37769(9) 0.8326(2) 0.22717(13) 0.080 Uiso 1 d R .
C'14A C 0.41073(9) 0.8963(2) 0.32506(12) 0.0196(5) Uani 1 d . .
C'14B C 0.37747(9) 0.9141(2) 0.35163(13) 0.0216(5) Uani 1 d . .
C'15 C 0.32925(10) 0.8530(2) 0.33344(15) 0.0273(5) Uani 1 d . .
H15C H 0.30531(10) 0.8822(2) 0.29074(15) 0.080 Uiso 1 d R .
H15D H 0.33194(10) 0.7668(2) 0.33093(15) 0.080 Uiso 1 d R .
C16 C 0.18363(13) 0.8895(3) 0.1086(2) 0.0427(8) Uani 1 d . .
H16A H 0.21779(13) 0.9039(3) 0.1254(2) 0.080 Uiso 1 d R .
H16B H 0.17459(13) 0.8265(3) 0.0751(2) 0.080 Uiso 1 d R .
C17 C 0.15515(10) 1.0052(2) 0.0779(2) 0.0290(6) Uani 1 d . .
H17A H 0.14368(10) 1.0062(2) 0.0294(2) 0.080 Uiso 1 d R .
H17B H 0.17470(10) 1.0757(2) 0.0966(2) 0.080 Uiso 1 d R .
C17A C 0.11361(9) 0.9998(2) 0.09738(13) 0.0223(5) Uani 1 d . .
C17B C 0.07099(9) 1.0674(2) 0.07314(12) 0.0205(5) Uani 1 d . .
C18 C 0.05514(10) 1.1636(2) 0.01886(14) 0.0248(5) Uani 1 d . .
H18A H 0.05097(10) 1.1301(2) -0.02393(14) 0.080 Uiso 1 d R .
H18B H 0.07852(10) 1.2278(2) 0.03091(14) 0.080 Uiso 1 d R .
C19 C 0.00672(10) 1.2101(2) 0.01517(14) 0.0272(5) Uani 1 d . .
H19A H -0.01836(10) 1.2010(2) -0.03005(14) 0.080 Uiso 1 d R .
H19B H 0.00928(10) 1.2943(2) 0.02714(14) 0.080 Uiso 1 d R .
C20 C -0.00534(9) 1.1351(2) 0.06554(12) 0.0203(5) Uani 1 d . .
H20A H -0.03493(9) 1.0909(2) 0.04207(12) 0.080 Uiso 1 d R .
H20B H -0.00871(9) 1.1865(2) 0.09874(12) 0.080 Uiso 1 d R .
C20A C 0.03693(9) 1.0492(2) 0.09898(12) 0.0181(4) Uani 1 d . .
C20B C 0.04535(8) 0.9617(2) 0.14977(12) 0.0181(4) Uani 1 d . .
C20C C 0.01685(8) 0.9209(2) 0.18581(12) 0.0177(4) Uani 1 d . .
C20D C -0.02811(9) 0.9371(2) 0.18048(12) 0.0175(4) Uani 1 d . .
C21 C -0.07278(9) 1.0027(2) 0.13001(12) 0.0198(5) Uani 1 d . .
H21A H -0.08631(9) 0.9619(2) 0.08698(12) 0.080 Uiso 1 d R .
H21B H -0.06529(9) 1.0847(2) 0.12340(12) 0.080 Uiso 1 d R .
C21A C -0.10691(9) 0.9987(2) 0.16321(12) 0.0183(4) Uani 1 d . .
C21B C -0.15012(9) 1.0614(2) 0.14502(12) 0.0189(4) Uani 1 d . .
C1 C -0.17575(9) 1.1448(2) 0.08562(13) 0.0245(5) Uani 1 d . .
H1A H -0.17726(9) 1.1102(2) 0.04436(13) 0.080 Uiso 1 d R .
H1B H -0.15988(9) 1.2220(2) 0.09300(13) 0.080 Uiso 1 d R .
C2 C -0.22657(10) 1.1563(2) 0.08362(14) 0.0269(5) Uani 1 d . .
H2A H -0.24810(10) 1.0968(2) 0.05379(14) 0.080 Uiso 1 d R .
H2B H -0.23980(10) 1.2353(2) 0.06821(14) 0.080 Uiso 1 d R .
C3 C -0.21939(10) 1.1352(2) 0.15715(14) 0.0264(5) Uani 1 d . .
H3A H -0.24675(10) 1.0945(2) 0.15841(14) 0.080 Uiso 1 d R .
H3B H -0.21418(10) 1.2101(2) 0.18152(14) 0.080 Uiso 1 d R .
C3A C -0.17457(9) 1.0559(2) 0.18609(13) 0.0199(5) Uani 1 d . .
C3B C -0.15561(9) 0.9886(2) 0.24564(12) 0.0209(5) Uani 1 d . .
C4 C -0.17349(11) 0.9743(2) 0.29982(14) 0.0287(6) Uani 1 d . .
H4A H -0.20750(11) 0.9563(2) 0.28011(14) 0.080 Uiso 1 d R .
H4B H -0.16767(11) 1.0463(2) 0.32687(14) 0.080 Uiso 1 d R .
C5 C -0.14354(11) 0.8675(3) 0.3425(2) 0.0315(6) Uani 1 d . .
H5A H -0.16063(11) 0.7927(3) 0.3266(2) 0.080 Uiso 1 d R .
H5B H -0.13673(11) 0.8778(3) 0.3895(2) 0.080 Uiso 1 d R .
C6 C -0.09661(10) 0.8685(2) 0.33283(13) 0.0245(5) Uani 1 d . .
H6A H -0.08457(10) 0.7879(2) 0.33382(13) 0.080 Uiso 1 d R .
H6B H -0.07206(10) 0.9161(2) 0.36730(13) 0.080 Uiso 1 d R .
C6A C -0.11211(9) 0.9254(2) 0.26381(12) 0.0205(5) Uani 1 d . .
C6B C -0.08852(8) 0.9278(2) 0.22196(12) 0.0177(4) Uani 1 d . .
C6C C -0.03977(9) 0.8766(2) 0.23461(12) 0.0174(4) Uani 1 d . .
H6CA H -0.01705(9) 0.9074(2) 0.27771(12) 0.080 Uiso 1 d R .
C6D C -0.03179(8) 0.7364(2) 0.23585(12) 0.0183(4) Uani 1 d . .
H6DA H -0.02940(8) 0.7044(2) 0.27810(12) 0.080 Uiso 1 d R .
C6E C -0.06849(9) 0.6625(2) 0.17763(12) 0.0196(5) Uani 1 d . .
C6F C -0.11474(9) 0.6224(2) 0.16620(13) 0.0213(5) Uani 1 d . .
C7 C -0.14354(10) 0.6448(2) 0.20680(14) 0.0251(5) Uani 1 d . .
H7A H -0.15472(10) 0.7270(2) 0.20176(14) 0.080 Uiso 1 d R .
H7B H -0.12432(10) 0.6285(2) 0.25410(14) 0.080 Uiso 1 d R .
C8 C -0.18653(10) 0.5560(2) 0.17650(15) 0.0277(5) Uani 1 d . .
H8A H -0.21616(10) 0.5960(2) 0.16965(15) 0.080 Uiso 1 d R .
H8B H -0.18176(10) 0.4890(2) 0.20670(15) 0.080 Uiso 1 d R .
C9 C -0.18879(10) 0.5113(2) 0.10834(14) 0.0266(5) Uani 1 d . .
H9A H -0.21467(10) 0.5501(2) 0.07095(14) 0.080 Uiso 1 d R .
H9B H -0.19342(10) 0.4252(2) 0.10391(14) 0.080 Uiso 1 d R .
C9A C -0.14034(9) 0.5464(2) 0.11088(13) 0.0217(5) Uani 1 d . .
C9B C -0.12070(9) 0.5095(2) 0.06715(13) 0.0219(5) Uani 1 d . .
C10 C -0.14167(10) 0.4297(2) 0.00485(14) 0.0263(5) Uani 1 d . .
H10A H -0.16368(10) 0.4741(2) -0.03398(14) 0.080 Uiso 1 d R .
H10B H -0.15830(10) 0.3614(2) 0.01214(14) 0.080 Uiso 1 d R .
C11 C -0.09665(10) 0.3894(2) -0.0043(2) 0.0318(6) Uani 1 d . .
H11A H -0.10413(10) 0.3810(2) -0.0516(2) 0.080 Uiso 1 d R .
H11B H -0.08480(10) 0.3133(2) 0.0179(2) 0.080 Uiso 1 d R .
C12 C -0.05870(10) 0.4903(2) 0.02850(14) 0.0284(6) Uani 1 d . .
H12A H -0.05964(10) 0.5486(2) -0.00470(14) 0.080 Uiso 1 d R .
H12B H -0.02660(10) 0.4574(2) 0.05065(14) 0.080 Uiso 1 d R .
C12A C -0.07422(9) 0.5462(2) 0.07909(13) 0.0220(5) Uani 1 d . .
C12B C -0.04863(9) 0.6210(2) 0.13437(13) 0.0206(5) Uani 1 d . .
C13 C 0.00245(9) 0.6560(2) 0.16081(13) 0.0201(5) Uani 1 d . .
O1 O 0.02924(7) 0.6367(2) 0.13372(10) 0.0286(4) Uani 1 d . .
C13A C 0.01699(9) 0.7144(2) 0.23074(12) 0.0189(4) Uani 1 d . .
H13A H 0.03573(9) 0.6569(2) 0.26492(12) 0.080 Uiso 1 d R .
C13B C 0.04748(9) 0.8300(2) 0.24055(12) 0.0191(5) Uani 1 d . .
H13B H 0.06000(9) 0.8608(2) 0.28365(12) 0.080 Uiso 1 d R .
C14 C 0.09458(9) 0.8121(2) 0.23198(13) 0.0216(5) Uani 1 d . .
H14A H 0.09765(9) 0.7297(2) 0.22039(13) 0.080 Uiso 1 d R .
H14B H 0.12239(9) 0.8329(2) 0.27293(13) 0.080 Uiso 1 d R .
C14A C 0.08936(9) 0.8962(2) 0.17506(12) 0.0198(5) Uani 1 d . .
C14B C 0.12259(9) 0.9141(2) 0.14833(13) 0.0214(5) Uani 1 d . .
C15 C 0.17080(10) 0.8531(2) 0.16651(14) 0.0270(5) Uani 1 d . .
H15A H 0.19472(10) 0.8821(2) 0.20925(14) 0.080 Uiso 1 d R .
H15B H 0.16814(10) 0.7668(2) 0.16891(14) 0.080 Uiso 1 d R .
C01 C -0.2584(2) 0.7904(4) 0.0520(3) 0.090(2) Uani 1 d . .
C02 C -0.2120(2) 0.8055(3) 0.0528(2) 0.0759(12) Uani 1 d . .
C03 C -0.2024(2) 0.7650(3) 0.0013(2) 0.0845(13) Uani 1 d . .
O01 O -0.26678(7) 0.82880(15) 0.11067(10) 0.0325(4) Uani 1 d . .
C'01 C 0.7414(2) 0.7098(4) 0.5520(3) 0.091(2) Uani 1 d . .
C'02 C 0.78785(15) 0.6945(3) 0.5524(2) 0.0753(12) Uani 1 d . .
C'03 C 0.7974(2) 0.7345(3) 0.5013(2) 0.0839(13) Uani 1 d . .
O'01 O 0.73329(8) 0.6711(2) 0.61082(10) 0.0326(4) Uani 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
C'16 0.039(2) 0.045(2) 0.055(2) -0.0099(14) 0.030(2) -0.0066(13)
C'17 0.0271(14) 0.0336(13) 0.034(2) -0.0002(10) 0.0197(12) 0.0010(10)
C'17A 0.0254(13) 0.0211(11) 0.0238(13) 0.0032(8) 0.0135(11) 0.0039(8)
C'17B 0.0242(13) 0.0180(10) 0.0204(12) 0.0027(8) 0.0105(10) 0.0046(8)
C'18 0.0307(14) 0.0212(11) 0.0273(13) -0.0029(9) 0.0176(11) -0.0007(9)
C'19 0.0320(14) 0.0249(11) 0.0291(14) -0.0078(9) 0.0174(12) -0.0033(9)
C'20 0.0237(13) 0.0197(10) 0.0190(12) -0.0019(8) 0.0099(10) 0.0016(8)
C'20A 0.0195(12) 0.0163(9) 0.0186(11) 0.0027(7) 0.0078(9) 0.0031(7)
C'20B 0.0176(11) 0.0168(9) 0.0199(12) 0.0023(8) 0.0067(9) 0.0038(7)
C'20C 0.0185(11) 0.0152(9) 0.0164(11) -0.0002(7) 0.0047(9) 0.0025(7)
C'20D 0.0204(12) 0.0141(9) 0.0178(11) -0.0004(7) 0.0080(9) 0.0024(7)
C'21 0.0202(12) 0.0204(10) 0.0179(12) -0.0023(8) 0.0086(10) 0.0000(8)
C'21A 0.0199(12) 0.0161(9) 0.0184(11) 0.0025(7) 0.0080(9) 0.0035(8)
C'21B 0.0170(11) 0.0164(9) 0.0208(12) 0.0006(8) 0.0065(9) 0.0030(7)
C'1 0.0231(13) 0.0263(12) 0.0243(13) -0.0062(9) 0.0098(11) -0.0032(9)
C'2 0.0228(13) 0.0293(12) 0.0269(14) -0.0047(9) 0.0089(11) -0.0040(9)
C'3 0.0213(13) 0.0289(12) 0.0296(14) -0.0023(9) 0.0124(11) -0.0025(9)
C'3A 0.0180(12) 0.0188(10) 0.0231(12) 0.0023(8) 0.0077(10) 0.0030(8)
C'3B 0.0225(13) 0.0207(10) 0.0235(12) 0.0017(8) 0.0128(10) 0.0035(8)
C'4 0.0288(15) 0.0352(14) 0.0291(15) -0.0041(10) 0.0178(12) -0.0029(10)
C'5 0.036(2) 0.0348(13) 0.031(2) -0.0068(10) 0.0211(13) -0.0017(11)
C'6 0.0276(14) 0.0262(11) 0.0232(13) -0.0045(9) 0.0143(11) -0.0007(9)
C'6A 0.0214(12) 0.0177(10) 0.0188(12) 0.0000(8) 0.0084(10) 0.0033(8)
C'6B 0.0188(11) 0.0157(9) 0.0184(11) 0.0021(7) 0.0067(9) 0.0035(7)
C'6C 0.0198(12) 0.0152(9) 0.0182(12) 0.0002(7) 0.0083(10) 0.0021(7)
C'6D 0.0193(11) 0.0142(9) 0.0204(12) -0.0022(7) 0.0078(10) 0.0019(7)
C'6E 0.0205(12) 0.0150(9) 0.0210(12) -0.0016(7) 0.0074(10) 0.0016(7)
C'6F 0.0220(12) 0.0176(10) 0.0238(13) -0.0016(8) 0.0097(10) 0.0023(8)
C'7 0.0237(13) 0.0259(11) 0.0287(14) -0.0005(9) 0.0142(11) 0.0055(9)
C'8 0.0242(14) 0.0265(12) 0.036(2) -0.0002(10) 0.0171(12) 0.0051(9)
C'9 0.0252(13) 0.0230(11) 0.0316(14) 0.0007(9) 0.0107(11) 0.0078(9)
C'9A 0.0186(12) 0.0178(10) 0.0254(13) -0.0023(8) 0.0061(10) 0.0038(8)
C'9B 0.0235(13) 0.0159(10) 0.0254(13) 0.0008(8) 0.0078(10) 0.0028(8)
C'10 0.0284(14) 0.0222(11) 0.0254(13) 0.0044(9) 0.0081(11) 0.0057(9)
C'11 0.0301(15) 0.0274(12) 0.037(2) 0.0122(11) 0.0118(13) 0.0034(10)
C'12 0.0297(15) 0.0268(12) 0.0299(15) 0.0083(10) 0.0132(12) 0.0028(10)
C'12A 0.0223(12) 0.0177(10) 0.0247(13) 0.0001(8) 0.0091(10) 0.0010(8)
C'12B 0.0211(12) 0.0165(10) 0.0231(12) -0.0010(8) 0.0091(10) 0.0016(8)
C'13 0.0209(12) 0.0147(9) 0.0259(13) -0.0012(8) 0.0097(10) 0.0014(8)
O'1 0.0263(10) 0.0315(9) 0.0325(11) 0.0066(7) 0.0166(9) 0.0050(7)
C'13A 0.0175(11) 0.0170(10) 0.0201(12) -0.0024(8) 0.0071(9) 0.0007(7)
C'13B 0.0166(12) 0.0180(10) 0.0190(12) -0.0030(8) 0.0043(9) 0.0021(8)
C'14 0.0169(12) 0.0216(10) 0.0247(13) -0.0044(8) 0.0070(10) 0.0006(8)
C'14A 0.0191(12) 0.0182(10) 0.0197(12) 0.0000(8) 0.0065(10) 0.0030(8)
C'14B 0.0209(12) 0.0196(10) 0.0236(13) 0.0022(8) 0.0088(10) 0.0022(8)
C'15 0.0241(14) 0.0289(12) 0.0322(15) 0.0003(10) 0.0152(12) -0.0015(9)
C16 0.037(2) 0.046(2) 0.054(2) 0.0124(14) 0.028(2) 0.0145(13)
C17 0.0278(14) 0.0334(13) 0.033(2) 0.0032(10) 0.0194(12) 0.0060(10)
C17A 0.0237(13) 0.0209(10) 0.0234(13) -0.0014(8) 0.0111(10) 0.0022(8)
C17B 0.0234(12) 0.0180(10) 0.0202(12) -0.0013(8) 0.0096(10) 0.0020(8)
C18 0.0300(14) 0.0224(11) 0.0268(13) 0.0052(9) 0.0168(11) 0.0070(9)
C19 0.0326(15) 0.0252(11) 0.0288(14) 0.0099(9) 0.0179(12) 0.0102(9)
C20 0.0240(13) 0.0193(10) 0.0186(12) 0.0031(8) 0.0102(10) 0.0055(8)
C20A 0.0191(11) 0.0162(9) 0.0180(11) -0.0011(7) 0.0070(9) 0.0027(7)
C20B 0.0174(11) 0.0172(9) 0.0184(11) -0.0004(7) 0.0064(9) 0.0023(7)
C20C 0.0181(11) 0.0148(9) 0.0181(11) 0.0021(7) 0.0058(9) 0.0033(7)
C20D 0.0195(11) 0.0146(9) 0.0180(11) 0.0013(7) 0.0077(9) 0.0032(7)
C21 0.0210(12) 0.0199(10) 0.0192(12) 0.0042(8) 0.0093(10) 0.0057(8)
C21A 0.0188(12) 0.0166(9) 0.0184(11) -0.0004(7) 0.0071(9) 0.0027(8)
C21B 0.0182(11) 0.0169(9) 0.0199(12) 0.0008(8) 0.0066(9) 0.0032(7)
C1 0.0217(13) 0.0281(12) 0.0230(13) 0.0079(9) 0.0091(11) 0.0096(9)
C2 0.0232(13) 0.0287(12) 0.0287(14) 0.0060(9) 0.0109(11) 0.0090(9)
C3 0.0226(13) 0.0275(12) 0.0308(14) 0.0039(9) 0.0130(11) 0.0094(9)
C3A 0.0167(12) 0.0190(10) 0.0241(12) -0.0007(8) 0.0086(10) 0.0033(8)
C3B 0.0225(12) 0.0204(10) 0.0220(12) -0.0004(8) 0.0116(10) 0.0030(8)
C4 0.0280(14) 0.0351(13) 0.0280(14) 0.0067(10) 0.0168(12) 0.0102(10)
C5 0.035(2) 0.0358(14) 0.0291(15) 0.0078(10) 0.0191(13) 0.0089(11)
C6 0.0276(14) 0.0272(12) 0.0217(13) 0.0057(9) 0.0135(11) 0.0078(9)
C6A 0.0233(12) 0.0167(10) 0.0212(12) 0.0013(8) 0.0094(10) 0.0031(8)
C6B 0.0188(11) 0.0149(9) 0.0182(11) -0.0003(7) 0.0069(9) 0.0031(7)
C6C 0.0189(12) 0.0157(9) 0.0175(11) 0.0009(7) 0.0075(9) 0.0042(7)
C6D 0.0187(11) 0.0155(9) 0.0189(12) 0.0032(7) 0.0065(9) 0.0037(7)
C6E 0.0199(12) 0.0154(9) 0.0207(12) 0.0037(8) 0.0060(10) 0.0050(8)
C6F 0.0231(12) 0.0174(10) 0.0242(13) 0.0042(8) 0.0110(10) 0.0048(8)
C7 0.0241(13) 0.0256(11) 0.0287(14) 0.0004(9) 0.0144(11) 0.0012(9)
C8 0.0219(13) 0.0272(12) 0.037(2) 0.0034(10) 0.0159(12) 0.0007(9)
C9 0.0241(13) 0.0221(11) 0.0329(14) 0.0012(9) 0.0115(11) -0.0009(9)
C9A 0.0197(12) 0.0176(10) 0.0256(13) 0.0041(8) 0.0074(10) 0.0029(8)
C9B 0.0226(12) 0.0164(10) 0.0243(13) 0.0014(8) 0.0077(10) 0.0042(8)
C10 0.0276(14) 0.0215(11) 0.0253(13) -0.0026(9) 0.0069(11) 0.0010(9)
C11 0.0288(15) 0.0276(12) 0.037(2) -0.0100(10) 0.0121(13) 0.0012(10)
C12 0.0302(15) 0.0266(12) 0.0292(14) -0.0067(9) 0.0135(12) 0.0043(10)
C12A 0.0237(13) 0.0166(10) 0.0252(13) 0.0009(8) 0.0100(10) 0.0047(8)
C12B 0.0212(12) 0.0166(10) 0.0231(12) 0.0030(8) 0.0087(10) 0.0037(8)
C13 0.0211(12) 0.0152(9) 0.0234(12) 0.0021(8) 0.0090(10) 0.0042(8)
O1 0.0251(10) 0.0314(9) 0.0334(11) -0.0051(7) 0.0164(9) 0.0020(7)
C13A 0.0189(12) 0.0172(10) 0.0201(12) 0.0042(8) 0.0080(10) 0.0052(8)
C13B 0.0159(11) 0.0181(10) 0.0212(12) 0.0042(8) 0.0061(9) 0.0038(7)
C14 0.0169(12) 0.0222(10) 0.0242(13) 0.0049(8) 0.0074(10) 0.0048(8)
C14A 0.0196(12) 0.0178(10) 0.0210(12) 0.0009(8) 0.0080(10) 0.0033(8)
C14B 0.0211(12) 0.0192(10) 0.0232(12) -0.0008(8) 0.0089(10) 0.0040(8)
C15 0.0235(14) 0.0274(12) 0.0319(15) 0.0014(10) 0.0136(12) 0.0079(9)
C01 0.118(4) 0.042(2) 0.065(3) 0.034(2) -0.005(3) -0.004(2)
C02 0.062(2) 0.037(2) 0.082(3) 0.027(2) -0.014(2) -0.0175(15)
C03 0.101(3) 0.043(2) 0.067(3) 0.027(2) -0.005(2) -0.014(2)
O01 0.0512(11) 0.0240(8) 0.0428(10) 0.0136(7) 0.0396(9) 0.0238(7)
C'01 0.118(4) 0.038(2) 0.064(3) -0.030(2) -0.009(3) 0.013(2)
C'02 0.057(2) 0.037(2) 0.085(3) -0.028(2) -0.014(2) 0.0216(14)
C'03 0.101(3) 0.042(2) 0.067(3) -0.024(2) -0.004(2) 0.023(2)
O'01 0.0512(11) 0.0236(8) 0.0430(11) -0.0111(7) 0.0392(9) -0.0170(7)

_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
C'16 C'15 1.531(4) . ?
C'16 C'17 1.531(4) . ?
C'17 C'17A 1.505(3) . ?
C'17A C'17B 1.390(4) . ?
C'17A C'14B 1.396(3) . ?
C'17B C'20A 1.393(3) . ?
C'17B C'18 1.511(3) . ?
C'18 C'19 1.530(4) . ?
C'19 C'20 1.541(3) . ?
C'20 C'20A 1.510(3) . ?
C'20A C'20B 1.411(3) . ?
C'20B C'14A 1.412(3) . ?
C'20B C'20C 1.470(3) . ?
C'20C C'20D 1.343(3) . ?
C'20C C'13B 1.531(3) . ?
C'20D C'21 1.518(3) . ?
C'20D C'6C 1.525(3) . ?
C'21 C'21A 1.505(3) . ?
C'21A C'21B 1.388(3) . ?
C'21A C'6B 1.398(3) . ?
C'21B C'3A 1.387(3) . ?
C'21B C'1 1.513(3) . ?
C'1 C'2 1.541(4) . ?
C'2 C'3 1.543(4) . ?
C'3 C'3A 1.517(3) . ?
C'3A C'3B 1.389(3) . ?
C'3B C'6A 1.401(3) . ?
C'3B C'4 1.508(3) . ?
C'4 C'5 1.534(4) . ?
C'5 C'6 1.538(4) . ?
C'6 C'6A 1.508(3) . ?
C'6A C'6B 1.384(3) . ?
C'6B C'6C 1.503(3) . ?
C'6C C'6D 1.568(3) . ?
C'6D C'6E 1.521(3) . ?
C'6D C'13A 1.561(3) . ?
C'6E C'6F 1.399(3) . ?
C'6E C'12B 1.402(3) . ?
C'6F C'9A 1.401(3) . ?
C'6F C'7 1.505(3) . ?
C'7 C'8 1.544(3) . ?
C'8 C'9 1.536(4) . ?
C'9 C'9A 1.513(3) . ?
C'9A C'9B 1.388(4) . ?
C'9B C'12A 1.390(3) . ?
C'9B C'10 1.511(3) . ?
C'10 C'11 1.540(4) . ?
C'11 C'12 1.541(4) . ?
C'12 C'12A 1.510(4) . ?
C'12A C'12B 1.392(3) . ?
C'12B C'13 1.467(3) . ?
C'13 O'1 1.214(3) . ?
C'13 C'13A 1.534(3) . ?
C'13A C'13B 1.542(3) . ?
C'13B C'14 1.539(3) . ?
C'14 C'14A 1.505(3) . ?
C'14A C'14B 1.383(3) . ?
C'14B C'15 1.511(4) . ?
C16 C15 1.527(4) . ?
C16 C17 1.531(4) . ?
C17 C17A 1.503(4) . ?
C17A C14B 1.395(3) . ?
C17A C17B 1.394(3) . ?
C17B C20A 1.394(3) . ?
C17B C18 1.508(3) . ?
C18 C19 1.536(4) . ?
C19 C20 1.541(3) . ?
C20 C20A 1.514(3) . ?
C20A C20B 1.408(3) . ?
C20B C14A 1.415(3) . ?
C20B C20C 1.472(3) . ?
C20C C20D 1.340(3) . ?
C20C C13B 1.533(3) . ?
C20D C21 1.521(3) . ?
C20D C6C 1.526(3) . ?
C21 C21A 1.504(3) . ?
C21A C21B 1.390(3) . ?
C21A C6B 1.397(3) . ?
C21B C3A 1.392(3) . ?
C21B C1 1.507(3) . ?
C1 C2 1.540(4) . ?
C2 C3 1.540(4) . ?
C3 C3A 1.516(3) . ?
C3A C3B 1.389(3) . ?
C3B C6A 1.401(3) . ?
C3B C4 1.507(3) . ?
C4 C5 1.538(4) . ?
C5 C6 1.537(4) . ?
C6 C6A 1.508(3) . ?
C6A C6B 1.385(3) . ?
C6B C6C 1.505(3) . ?
C6C C6D 1.566(3) . ?
C6D C6E 1.522(3) . ?
C6D C13A 1.561(3) . ?
C6E C6F 1.398(3) . ?
C6E C12B 1.400(3) . ?
C6F C9A 1.401(3) . ?
C6F C7 1.512(3) . ?
C7 C8 1.543(4) . ?
C8 C9 1.540(4) . ?
C9 C9A 1.509(4) . ?
C9A C9B 1.388(4) . ?
C9B C12A 1.390(4) . ?
C9B C10 1.513(3) . ?
C10 C11 1.539(4) . ?
C11 C12 1.546(4) . ?
C12 C12A 1.507(3) . ?
C12A C12B 1.393(3) . ?
C12B C13 1.466(3) . ?
C13 O1 1.216(3) . ?
C13 C13A 1.535(3) . ?
C13A C13B 1.541(3) . ?
C13B C14 1.542(3) . ?
C14 C14A 1.503(3) . ?
C14A C14B 1.385(3) . ?
C14B C15 1.511(3) . ?
C01 C03 1.404(7) 4_465 ?
C01 C02 1.422(8) . ?
C01 O01 1.470(7) . ?
C02 C03 1.352(7) . ?
C03 C01 1.404(7) 4_465 ?
C'01 C'03 1.397(7) 4_666 ?
C'01 C'02 1.424(8) . ?
C'01 O'01 1.472(7) . ?
C'02 C'03 1.344(7) . ?
C'03 C'01 1.397(7) 4_666 ?

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
C'15 C'16 C'17 106.2(2) . . ?
C'17A C'17 C'16 103.6(2) . . ?
C'17B C'17A C'14B 119.9(2) . . ?
C'17B C'17A C'17 129.7(2) . . ?
C'14B C'17A C'17 110.4(2) . . ?
C'17A C'17B C'20A 120.7(2) . . ?
C'17A C'17B C'18 127.5(2) . . ?
C'20A C'17B C'18 111.8(2) . . ?
C'17B C'18 C'19 104.8(2) . . ?
C'18 C'19 C'20 107.5(2) . . ?
C'20A C'20 C'19 105.5(2) . . ?
C'17B C'20A C'20B 119.9(2) . . ?
C'17B C'20A C'20 110.2(2) . . ?
C'20B C'20A C'20 129.8(2) . . ?
C'20A C'20B C'14A 118.6(2) . . ?
C'20A C'20B C'20C 132.9(2) . . ?
C'14A C'20B C'20C 108.6(2) . . ?
C'20D C'20C C'20B 137.0(2) . . ?
C'20D C'20C C'13B 114.7(2) . . ?
C'20B C'20C C'13B 108.2(2) . . ?
C'20C C'20D C'21 134.1(2) . . ?
C'20C C'20D C'6C 116.3(2) . . ?
C'21 C'20D C'6C 109.6(2) . . ?
C'21A C'21 C'20D 103.4(2) . . ?
C'21B C'21A C'6B 119.9(2) . . ?
C'21B C'21A C'21 128.5(2) . . ?
C'6B C'21A C'21 111.4(2) . . ?
C'3A C'21B C'21A 120.4(2) . . ?
C'3A C'21B C'1 110.7(2) . . ?
C'21A C'21B C'1 128.8(2) . . ?
C'21B C'1 C'2 102.8(2) . . ?
C'3 C'2 C'1 105.2(2) . . ?
C'3A C'3 C'2 102.9(2) . . ?
C'21B C'3A C'3B 120.0(2) . . ?
C'21B C'3A C'3 110.3(2) . . ?
C'3B C'3A C'3 129.6(2) . . ?
C'3A C'3B C'6A 119.7(2) . . ?
C'3A C'3B C'4 130.1(2) . . ?
C'6A C'3B C'4 110.2(2) . . ?
C'3B C'4 C'5 103.4(2) . . ?
C'4 C'5 C'6 105.4(2) . . ?
C'6A C'6 C'5 102.9(2) . . ?
C'6B C'6A C'3B 120.4(2) . . ?
C'6B C'6A C'6 129.3(2) . . ?
C'3B C'6A C'6 110.2(2) . . ?
C'6A C'6B C'21A 119.6(2) . . ?
C'6A C'6B C'6C 128.9(2) . . ?
C'21A C'6B C'6C 111.0(2) . . ?
C'6B C'6C C'20D 103.6(2) . . ?
C'6B C'6C C'6D 120.5(2) . . ?
C'20D C'6C C'6D 111.1(2) . . ?
C'6E C'6D C'13A 104.1(2) . . ?
C'6E C'6D C'6C 117.6(2) . . ?
C'13A C'6D C'6C 107.3(2) . . ?
C'6F C'6E C'12B 118.3(2) . . ?
C'6F C'6E C'6D 130.3(2) . . ?
C'12B C'6E C'6D 111.1(2) . . ?
C'6E C'6F C'9A 119.2(2) . . ?
C'6E C'6F C'7 130.0(2) . . ?
C'9A C'6F C'7 110.8(2) . . ?
C'6F C'7 C'8 104.4(2) . . ?
C'9 C'8 C'7 107.2(2) . . ?
C'9A C'9 C'8 104.0(2) . . ?
C'9B C'9A C'6F 121.8(2) . . ?
C'9B C'9A C'9 127.1(2) . . ?
C'6F C'9A C'9 111.1(2) . . ?
C'12A C'9B C'9A 119.3(2) . . ?
C'12A C'9B C'10 110.2(2) . . ?
C'9A C'9B C'10 130.5(2) . . ?
C'9B C'10 C'11 103.0(2) . . ?
C'12 C'11 C'10 105.5(2) . . ?
C'12A C'12 C'11 102.9(2) . . ?
C'12B C'12A C'9B 119.2(2) . . ?
C'12B C'12A C'12 129.8(2) . . ?
C'9B C'12A C'12 111.0(2) . . ?
C'12A C'12B C'6E 122.1(2) . . ?
C'12A C'12B C'13 127.4(2) . . ?
C'6E C'12B C'13 110.1(2) . . ?
O'1 C'13 C'12B 125.9(2) . . ?
O'1 C'13 C'13A 126.1(2) . . ?
C'12B C'13 C'13A 107.9(2) . . ?
C'13 C'13A C'13B 112.8(2) . . ?
C'13 C'13A C'6D 105.0(2) . . ?
C'13B C'13A C'6D 113.7(2) . . ?
C'20C C'13B C'14 106.3(2) . . ?
C'20C C'13B C'13A 107.6(2) . . ?
C'14 C'13B C'13A 114.6(2) . . ?
C'14A C'14 C'13B 104.3(2) . . ?
C'14B C'14A C'20B 120.8(2) . . ?
C'14B C'14A C'14 126.7(2) . . ?
C'20B C'14A C'14 112.5(2) . . ?
C'14A C'14B C'17A 120.1(2) . . ?
C'14A C'14B C'15 129.5(2) . . ?
C'17A C'14B C'15 110.4(2) . . ?
C'14B C'15 C'16 103.5(2) . . ?
C15 C16 C17 106.4(2) . . ?
C17A C17 C16 103.5(2) . . ?
C14B C17A C17B 119.9(2) . . ?
C14B C17A C17 110.5(2) . . ?
C17B C17A C17 129.5(2) . . ?
C20A C17B C17A 120.5(2) . . ?
C20A C17B C18 112.0(2) . . ?
C17A C17B C18 127.5(2) . . ?
C17B C18 C19 104.8(2) . . ?
C18 C19 C20 107.6(2) . . ?
C20A C20 C19 105.3(2) . . ?
C17B C20A C20B 120.0(2) . . ?
C17B C20A C20 110.2(2) . . ?
C20B C20A C20 129.7(2) . . ?
C20A C20B C14A 118.7(2) . . ?
C20A C20B C20C 132.8(2) . . ?
C14A C20B C20C 108.5(2) . . ?
C20D C20C C20B 137.1(2) . . ?
C20D C20C C13B 114.6(2) . . ?
C20B C20C C13B 108.2(2) . . ?
C20C C20D C21 134.1(2) . . ?
C20C C20D C6C 116.4(2) . . ?
C21 C20D C6C 109.5(2) . . ?
C21A C21 C20D 103.3(2) . . ?
C21B C21A C6B 120.0(2) . . ?
C21B C21A C21 128.2(2) . . ?
C6B C21A C21 111.6(2) . . ?
C3A C21B C21A 120.1(2) . . ?
C3A C21B C1 110.8(2) . . ?
C21A C21B C1 129.1(2) . . ?
C21B C1 C2 102.8(2) . . ?
C3 C2 C1 105.4(2) . . ?
C3A C3 C2 102.8(2) . . ?
C3B C3A C21B 120.0(2) . . ?
C3B C3A C3 129.7(2) . . ?
C21B C3A C3 110.2(2) . . ?
C3A C3B C6A 119.8(2) . . ?
C3A C3B C4 130.0(2) . . ?
C6A C3B C4 110.2(2) . . ?
C3B C4 C5 103.5(2) . . ?
C4 C5 C6 105.1(2) . . ?
C6A C6 C5 103.1(2) . . ?
C6B C6A C3B 120.2(2) . . ?
C6B C6A C6 129.5(2) . . ?
C3B C6A C6 110.2(2) . . ?
C6A C6B C21A 119.8(2) . . ?
C6A C6B C6C 128.8(2) . . ?
C21A C6B C6C 110.9(2) . . ?
C6B C6C C20D 103.6(2) . . ?
C6B C6C C6D 120.7(2) . . ?
C20D C6C C6D 111.1(2) . . ?
C6E C6D C13A 104.0(2) . . ?
C6E C6D C6C 117.6(2) . . ?
C13A C6D C6C 107.4(2) . . ?
C6F C6E C12B 118.3(2) . . ?
C6F C6E C6D 130.2(2) . . ?
C12B C6E C6D 111.1(2) . . ?
C6E C6F C9A 119.5(2) . . ?
C6E C6F C7 129.9(2) . . ?
C9A C6F C7 110.6(2) . . ?
C6F C7 C8 104.3(2) . . ?
C7 C8 C9 107.2(2) . . ?
C9A C9 C8 104.2(2) . . ?
C9B C9A C6F 121.4(2) . . ?
C9B C9A C9 127.3(2) . . ?
C6F C9A C9 111.3(2) . . ?
C9A C9B C12A 119.6(2) . . ?
C9A C9B C10 130.3(2) . . ?
C12A C9B C10 110.1(2) . . ?
C9B C10 C11 103.1(2) . . ?
C10 C11 C12 105.5(2) . . ?
C12A C12 C11 103.0(2) . . ?
C12B C12A C9B 119.0(2) . . ?
C12B C12A C12 129.8(2) . . ?
C9B C12A C12 111.1(2) . . ?
C12A C12B C6E 122.2(2) . . ?
C12A C12B C13 127.3(2) . . ?
C6E C12B C13 110.2(2) . . ?
O1 C13 C12B 126.0(2) . . ?
O1 C13 C13A 126.0(2) . . ?
C12B C13 C13A 107.9(2) . . ?
C13 C13A C13B 112.7(2) . . ?
C13 C13A C6D 104.9(2) . . ?
C13B C13A C6D 113.6(2) . . ?
C20C C13B C14 106.3(2) . . ?
C20C C13B C13A 107.7(2) . . ?
C14 C13B C13A 114.7(2) . . ?
C14A C14 C13B 104.3(2) . . ?
C14B C14A C20B 120.6(2) . . ?
C14B C14A C14 126.8(2) . . ?
C20B C14A C14 112.6(2) . . ?
C14A C14B C17A 120.2(2) . . ?
C14A C14B C15 129.4(2) . . ?
C17A C14B C15 110.4(2) . . ?
C14B C15 C16 103.5(2) . . ?
C03 C01 C02 123.7(6) 4_465 . ?
C03 C01 O01 116.1(5) 4_465 . ?
C02 C01 O01 120.1(5) . . ?
C03 C02 C01 121.5(4) . . ?
C02 C03 C01 114.8(5) . 4_465 ?
C'03 C'01 C'02 123.2(6) 4_666 . ?
C'03 C'01 O'01 116.8(5) 4_666 . ?
C'02 C'01 O'01 120.0(4) . . ?
C'03 C'02 C'01 121.7(4) . . ?
C'02 C'03 C'01 115.2(5) . 4_666 ?

_refine_diff_density_max    0.963
_refine_diff_density_min   -0.511
_refine_diff_density_rms    0.077

#===END


data_spiro24

_audit_creation_method      SHELXL
_chemical_name_systematic    
;
Spiro[bis(4,5,6,7,8,9-hexahydro-1H-
trindeno)[3',2'-b:2'',3''-e]-4H-pyran-4,1'''-
(2''',3''',4''',5''',6''',7''',8''',9'''-octahydrotrindene)]
;
_chemical_name_common       'spiro pyran'
_chemical_formula_moiety     'C45 H44 O'
_chemical_formula_structural   ?
_chemical_formula_analytical   ?
_chemical_formula_sum       'C45 H44 O'
_chemical_formula_weight     600.80
_chemical_melting_point      'decomposes around 473 K'
_chemical_compound_source     'synthesised by authors'

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C' 'C'  0.0033  0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H'  0.0000  0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O'  0.0106  0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting      'Triclinic'
_symmetry_space_group_name_H-M  'P-1'

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

_cell_length_a          11.7970(3)
_cell_length_b          13.91160(10)
_cell_length_c          20.5335(5)
_cell_angle_alpha         86.5340(10)
_cell_angle_beta         78.6400(10)
_cell_angle_gamma         89.7160(10)
_cell_volume           3297.71(12)
_cell_formula_units_Z       4
_cell_measurement_temperature   150(2)
_cell_measurement_reflns_used   2538
_cell_measurement_theta_min    2.24
_cell_measurement_theta_max    26.58

_exptl_crystal_description    'plate'
_exptl_crystal_colour       'white'
_exptl_crystal_size_max      0.42
_exptl_crystal_size_mid      0.12
_exptl_crystal_size_min      0.06
_exptl_crystal_density_meas    'not measured'
_exptl_crystal_density_diffrn   1.210
_exptl_crystal_density_method   'none'
_exptl_crystal_F_000       1288
_exptl_absorpt_coefficient_mu   0.070
_exptl_absorpt_correction_type  psi-scan
_exptl_absorpt_correction_T_min  0.448850
_exptl_absorpt_correction_T_max  1.000000

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature    150(2)
_diffrn_radiation_wavelength   0.68870
_diffrn_radiation_type      MoK\a
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device    'CCD area detector'
_diffrn_measurement_method    'omega scan'
_diffrn_standards_number     3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%     0
_diffrn_reflns_number       6997
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI   0.1167
_diffrn_reflns_limit_h_min    -5
_diffrn_reflns_limit_h_max    4
_diffrn_reflns_limit_k_min    -6
_diffrn_reflns_limit_k_max    18
_diffrn_reflns_limit_l_min    -25
_diffrn_reflns_limit_l_max    24
_diffrn_reflns_theta_min     1.68
_diffrn_reflns_theta_max     26.17
_reflns_number_total       5965
_reflns_number_observed      2582
_reflns_observed_criterion    >2sigma(I)

_computing_data_collection    'Bruker SMART'
_computing_cell_refinement    'Bruker SMART'
_computing_data_reduction     'Bruker SHELXTL'
_computing_structure_solution   'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics   XPMA
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
 or flagged by the user for potential systematic errors. Weighted R-factors
 wR and all goodnesses 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 observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.2715P)^2^+0.0000P] 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   refxyz
_refine_ls_extinction_method   none
_refine_ls_extinction_coef    ?
_refine_ls_number_reflns     5965
_refine_ls_number_parameters   833
_refine_ls_number_restraints   552
_refine_ls_R_factor_all      0.1998
_refine_ls_R_factor_obs      0.1183
_refine_ls_wR_factor_all     0.3859
_refine_ls_wR_factor_obs     0.3257
_refine_ls_goodness_of_fit_all  0.947
_refine_ls_goodness_of_fit_obs  1.315
_refine_ls_restrained_S_all    0.950
_refine_ls_restrained_S_obs    1.243
_refine_ls_shift/esd_max     4.177
_refine_ls_shift/esd_mean     0.264

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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc
 _atom_site_refinement
 _atom_site_disorder_group
O O 0.2670(9) -0.1515(4) 0.2180(3) 0.035(3) Uani 1 d U .
C1''' C 0.2251(13) -0.2453(5) 0.3574(4) 0.032(4) Uani 1 d U .
C9B''' C 0.1916(12) -0.3509(5) 0.3788(4) 0.029(4) Uani 1 d U .
C9A''' C 0.1530(13) -0.4185(6) 0.3435(5) 0.038(4) Uani 1 d U .
C9''' C 0.1356(14) -0.4133(7) 0.2708(5) 0.059(4) Uani 1 d U .
H9''C H 0.2083(14) -0.4069(7) 0.2402(5) 0.080 Uiso 1 d R .
H9''D H 0.0879(14) -0.3595(7) 0.2628(5) 0.080 Uiso 1 d R .
C8''' C 0.0787(17) -0.5080(9) 0.2663(8) 0.110(6) Uani 1 d U .
H8''C H 0.1123(17) -0.5343(9) 0.2247(8) 0.080 Uiso 1 d R .
H8''D H -0.0022(17) -0.4980(9) 0.2676(8) 0.080 Uiso 1 d R .
C7''' C 0.0936(15) -0.5760(8) 0.3205(7) 0.091(5) Uani 1 d U .
H7''C H 0.1522(15) -0.6223(8) 0.3060(7) 0.080 Uiso 1 d R .
H7''D H 0.0230(15) -0.6096(8) 0.3401(7) 0.080 Uiso 1 d R .
C6B''' C 0.1298(14) -0.5140(6) 0.3705(6) 0.058(4) Uani 1 d U .
C6A''' C 0.1444(14) -0.5351(7) 0.4354(6) 0.060(4) Uani 1 d U .
C6''' C 0.1259(15) -0.6332(8) 0.4766(7) 0.099(5) Uani 1 d U .
H6''C H 0.1868(15) -0.6766(8) 0.4601(7) 0.080 Uiso 1 d R .
H6''D H 0.0528(15) -0.6628(8) 0.4760(7) 0.080 Uiso 1 d R .
C5''' C 0.1410(15) -0.6078(8) 0.5441(7) 0.095(5) Uani 1 d U .
H5''C H 0.1784(15) -0.6580(8) 0.5659(7) 0.080 Uiso 1 d R .
H5''D H 0.0643(15) -0.6005(8) 0.5695(7) 0.080 Uiso 1 d R .
C4''' C 0.2003(15) -0.5099(8) 0.5399(6) 0.091(5) Uani 1 d U .
H4''C H 0.2813(15) -0.5200(8) 0.5387(6) 0.080 Uiso 1 d R .
H4''D H 0.1687(15) -0.4697(8) 0.5753(6) 0.080 Uiso 1 d R .
C3B''' C 0.1795(14) -0.4681(7) 0.4717(5) 0.057(4) Uani 1 d U .
C3A''' C 0.2032(14) -0.3736(6) 0.4449(5) 0.050(4) Uani 1 d U .
C3''' C 0.2463(14) -0.2880(7) 0.4749(5) 0.065(4) Uani 1 d U .
H3''A H 0.3278(14) -0.2946(7) 0.4735(5) 0.080 Uiso 1 d R .
H3''B H 0.2076(14) -0.2812(7) 0.5201(5) 0.080 Uiso 1 d R .
C2''' C 0.2276(12) -0.2021(6) 0.4266(4) 0.044(4) Uani 1 d U .
H2''A H 0.1553(12) -0.1728(6) 0.4448(4) 0.080 Uiso 1 d R .
H2''B H 0.2878(12) -0.1544(6) 0.4208(4) 0.080 Uiso 1 d R .
C2' C 0.3341(14) -0.2375(5) 0.3099(5) 0.033(4) Uani 1 d U .
C1' C 0.4479(14) -0.2752(6) 0.3204(5) 0.045(4) Uani 1 d U .
H1'A H 0.4452(14) -0.3428(6) 0.3330(5) 0.080 Uiso 1 d R .
H1'B H 0.4726(14) -0.2409(6) 0.3544(5) 0.080 Uiso 1 d R .
C9B' C 0.5358(17) -0.2538(6) 0.2538(5) 0.044(4) Uani 1 d U .
C9A' C 0.6497(19) -0.2738(7) 0.2316(6) 0.062(5) Uani 1 d U .
C9' C 0.7385(17) -0.3312(9) 0.2672(8) 0.090(5) Uani 1 d U .
H9'A H 0.7126(17) -0.3963(9) 0.2797(8) 0.080 Uiso 1 d R .
H9'B H 0.7485(17) -0.3000(9) 0.3061(8) 0.080 Uiso 1 d R .
C8' C 0.8469(18) -0.3303(11) 0.2152(8) 0.110(6) Uani 1 d U .
H8'A H 0.8703(18) -0.3948(11) 0.2053(8) 0.080 Uiso 1 d R .
H8'B H 0.9072(18) -0.3006(11) 0.2324(8) 0.080 Uiso 1 d R .
C7' C 0.8336(19) -0.2760(9) 0.1543(8) 0.104(6) Uani 1 d U .
H7'A H 0.8492(19) -0.3162(9) 0.1172(8) 0.080 Uiso 1 d R .
H7'B H 0.8847(19) -0.2212(9) 0.1450(8) 0.080 Uiso 1 d R .
C6B' C 0.7053(19) -0.2405(8) 0.1678(7) 0.071(5) Uani 1 d U .
C6A' C 0.6446(19) -0.1867(7) 0.1276(6) 0.062(5) Uani 1 d U .
C6' C 0.6917(14) -0.1438(7) 0.0560(5) 0.070(4) Uani 1 d U .
H6'A H 0.7041(14) -0.1932(7) 0.0247(5) 0.080 Uiso 1 d R .
H6'B H 0.7630(14) -0.1097(7) 0.0538(5) 0.080 Uiso 1 d R .
C5' C 0.5945(14) -0.0762(7) 0.0427(6) 0.065(4) Uani 1 d U .
H5'A H 0.5873(14) -0.0768(7) -0.0031(6) 0.080 Uiso 1 d R .
H5'B H 0.6126(14) -0.0117(7) 0.0516(6) 0.080 Uiso 1 d R .
C4' C 0.4798(13) -0.1115(6) 0.0924(5) 0.047(4) Uani 1 d U .
H4'A H 0.4364(13) -0.1534(6) 0.0709(5) 0.080 Uiso 1 d R .
H4'B H 0.4325(13) -0.0584(6) 0.1088(5) 0.080 Uiso 1 d R .
C3B' C 0.5282(17) -0.1658(6) 0.1470(5) 0.050(4) Uani 1 d U .
C3A' C 0.4694(15) -0.2010(5) 0.2103(5) 0.039(4) Uani 1 d U .
C3' C 0.3513(15) -0.1952(5) 0.2477(5) 0.039(4) Uani 1 d U .
C3'' C 0.1645(14) -0.1501(5) 0.2623(5) 0.033(4) Uani 1 d U .
C3A'' C 0.0593(13) -0.1039(5) 0.2430(4) 0.034(4) Uani 1 d U .
C3B'' C 0.0423(14) -0.0462(5) 0.1856(4) 0.034(4) Uani 1 d U .
C4'' C 0.1328(12) -0.0161(6) 0.1230(4) 0.049(4) Uani 1 d U .
H4''A H 0.1785(12) -0.0695(6) 0.1056(4) 0.080 Uiso 1 d R .
H4''B H 0.1825(12) 0.0343(6) 0.1313(4) 0.080 Uiso 1 d R .
C5'' C 0.0513(15) 0.0213(8) 0.0761(6) 0.070(5) Uani 1 d U .
H5''A H 0.0383(15) -0.0286(8) 0.0480(6) 0.080 Uiso 1 d R .
H5''B H 0.0847(15) 0.0759(8) 0.0482(6) 0.080 Uiso 1 d R .
C6'' C -0.0653(14) 0.0492(6) 0.1203(5) 0.057(4) Uani 1 d U .
H6''A H -0.1294(14) 0.0344(6) 0.1002(5) 0.080 Uiso 1 d R .
H6''B H -0.0661(14) 0.1167(6) 0.1276(5) 0.080 Uiso 1 d R .
C6A'' C -0.0699(15) -0.0101(6) 0.1843(5) 0.047(4) Uani 1 d U .
C6B'' C -0.1575(17) -0.0273(6) 0.2367(6) 0.052(4) Uani 1 d U .
C7'' C -0.2804(17) 0.0072(9) 0.2437(6) 0.077(5) Uani 1 d U .
H7''A H -0.3159(17) -0.0185(9) 0.2102(6) 0.080 Uiso 1 d R .
H7''B H -0.2841(17) 0.0762(9) 0.2400(6) 0.080 Uiso 1 d R .
C8'' C -0.3387(15) -0.0336(7) 0.3156(6) 0.076(5) Uani 1 d U .
H8''A H -0.3995(15) -0.0777(7) 0.3126(6) 0.080 Uiso 1 d R .
H8''B H -0.3715(15) 0.0181(7) 0.3419(6) 0.080 Uiso 1 d R .
C9'' C -0.2504(15) -0.0848(8) 0.3460(6) 0.073(5) Uani 1 d U .
H9''A H -0.2721(15) -0.1507(8) 0.3588(6) 0.080 Uiso 1 d R .
H9''B H -0.2387(15) -0.0533(8) 0.3845(6) 0.080 Uiso 1 d R .
C9A'' C -0.1404(16) -0.0800(6) 0.2937(5) 0.046(4) Uani 1 d U .
C9B'' C -0.0340(15) -0.1178(6) 0.2960(5) 0.043(4) Uani 1 d U .
C1'' C 0.0067(15) -0.1777(6) 0.3531(5) 0.043(4) Uani 1 d U .
H1''A H -0.0340(15) -0.2382(6) 0.3622(5) 0.080 Uiso 1 d R .
H1''B H -0.0038(15) -0.1434(6) 0.3930(5) 0.080 Uiso 1 d R .
C2'' C 0.1315(15) -0.1914(5) 0.3245(4) 0.032(4) Uani 1 d U .
O' O 0.2733(10) 0.2924(4) 0.1118(3) 0.037(3) Uani 1 d U .
C'1''' C 0.3537(14) 0.1677(5) 0.2195(4) 0.026(4) Uani 1 d U .
C'9B''' C 0.3859(13) 0.2084(5) 0.2800(4) 0.035(4) Uani 1 d U .
C'9A''' C 0.4107(12) 0.3037(5) 0.2904(4) 0.034(4) Uani 1 d U .
C'9''' C 0.4240(12) 0.3899(5) 0.2413(4) 0.041(4) Uani 1 d U .
H'9E H 0.3523(12) 0.4010(5) 0.2267(4) 0.080 Uiso 1 d R .
H'9F H 0.4842(12) 0.3809(5) 0.2034(4) 0.080 Uiso 1 d R .
C'8''' C 0.4503(13) 0.4737(6) 0.2820(4) 0.051(4) Uani 1 d U .
H'8E H 0.3898(13) 0.5206(6) 0.2854(4) 0.080 Uiso 1 d R .
H'8F H 0.5208(13) 0.5043(6) 0.2591(4) 0.080 Uiso 1 d R .
C'7''' C 0.4607(13) 0.4362(6) 0.3534(5) 0.052(4) Uani 1 d U .
H'7E H 0.4097(13) 0.4685(6) 0.3874(5) 0.080 Uiso 1 d R .
H'7F H 0.5389(13) 0.4425(6) 0.3594(5) 0.080 Uiso 1 d R .
C'6B''' C 0.4303(13) 0.3281(5) 0.3521(4) 0.042(4) Uani 1 d U .
C'6A''' C 0.4260(13) 0.2561(6) 0.4044(4) 0.040(4) Uani 1 d U .
C'6''' C 0.4472(14) 0.2659(7) 0.4738(5) 0.059(4) Uani 1 d U .
H'6E H 0.3831(14) 0.2930(7) 0.5031(5) 0.080 Uiso 1 d R .
H'6F H 0.5149(14) 0.3048(7) 0.4716(5) 0.080 Uiso 1 d R .
C'5''' C 0.4707(15) 0.1601(8) 0.4965(5) 0.074(5) Uani 1 d U .
H'5E H 0.4466(15) 0.1490(8) 0.5438(5) 0.080 Uiso 1 d R .
H'5F H 0.5509(15) 0.1439(8) 0.4840(5) 0.080 Uiso 1 d R .
C'4''' C 0.3998(13) 0.0986(7) 0.4572(5) 0.050(4) Uani 1 d U .
H'4E H 0.3218(13) 0.0908(7) 0.4815(5) 0.080 Uiso 1 d R .
H'4F H 0.4328(13) 0.0365(7) 0.4477(5) 0.080 Uiso 1 d R .
C'3B''' C 0.4021(12) 0.1614(6) 0.3939(4) 0.036(4) Uani 1 d U .
C'3A''' C 0.3818(12) 0.1363(5) 0.3328(4) 0.031(4) Uani 1 d U .
C'3''' C 0.3478(12) 0.0414(5) 0.3112(4) 0.038(4) Uani 1 d U .
H'3A H 0.2681(12) 0.0281(5) 0.3304(4) 0.080 Uiso 1 d R .
H'3B H 0.3944(12) -0.0102(5) 0.3244(4) 0.080 Uiso 1 d R .
C'2''' C 0.3641(12) 0.0561(5) 0.2340(4) 0.043(4) Uani 1 d U .
H'2A H 0.4387(12) 0.0333(5) 0.2135(4) 0.080 Uiso 1 d R .
H'2B H 0.3057(12) 0.0226(5) 0.2174(4) 0.080 Uiso 1 d R .
C'2' C 0.2337(15) 0.1960(5) 0.2162(4) 0.030(4) Uani 1 d U .
C'1' C 0.1240(12) 0.1699(5) 0.2690(4) 0.038(4) Uani 1 d U .
H'1A H 0.1297(12) 0.1903(5) 0.3121(4) 0.080 Uiso 1 d R .
H'1B H 0.1092(12) 0.1018(5) 0.2722(4) 0.080 Uiso 1 d R .
C'9B' C 0.0258(16) 0.2226(5) 0.2416(5) 0.033(4) Uani 1 d U .
C'9A' C -0.0875(16) 0.2336(6) 0.2697(5) 0.039(4) Uani 1 d U .
C'9' C -0.1547(14) 0.1930(7) 0.3370(5) 0.053(4) Uani 1 d U .
H'9A H -0.1133(14) 0.2024(7) 0.3720(5) 0.080 Uiso 1 d R .
H'9B H -0.1707(14) 0.1256(7) 0.3360(5) 0.080 Uiso 1 d R .
C'8' C -0.2654(15) 0.2484(8) 0.3447(5) 0.070(5) Uani 1 d U .
H'8A H -0.2605(15) 0.2985(8) 0.3742(5) 0.080 Uiso 1 d R .
H'8B H -0.3296(15) 0.2074(8) 0.3648(5) 0.080 Uiso 1 d R .
C'7' C -0.2799(15) 0.2977(8) 0.2774(5) 0.058(4) Uani 1 d U .
H'7A H -0.3075(15) 0.3626(8) 0.2810(5) 0.080 Uiso 1 d R .
H'7B H -0.3323(15) 0.2599(8) 0.2590(5) 0.080 Uiso 1 d R .
C'6B' C -0.1581(15) 0.2919(6) 0.2365(5) 0.046(4) Uani 1 d U .
C'6A' C -0.1147(16) 0.3392(6) 0.1758(5) 0.036(4) Uani 1 d U .
C'6' C -0.1704(13) 0.4094(7) 0.1340(5) 0.058(4) Uani 1 d U .
H'6A H -0.2161(13) 0.4544(7) 0.1615(5) 0.080 Uiso 1 d R .
H'6B H -0.2187(13) 0.3760(7) 0.1101(5) 0.080 Uiso 1 d R .
C'5' C -0.0689(13) 0.4599(7) 0.0862(5) 0.058(4) Uani 1 d U .
H'5C H -0.0533(13) 0.5208(7) 0.1023(5) 0.080 Uiso 1 d R .
H'5D H -0.0866(13) 0.4713(7) 0.0427(5) 0.080 Uiso 1 d R .
C'4' C 0.0374(13) 0.3922(6) 0.0822(5) 0.053(4) Uani 1 d U .
H'4A H 0.1065(13) 0.4286(6) 0.0817(5) 0.080 Uiso 1 d R .
H'4B H 0.0482(13) 0.3542(6) 0.0440(5) 0.080 Uiso 1 d R .
C'3B' C 0.0040(16) 0.3302(5) 0.1471(5) 0.038(4) Uani 1 d U .
C'3A' C 0.0788(15) 0.2719(5) 0.1800(4) 0.026(4) Uani 1 d U .
C'3' C 0.1988(16) 0.2531(5) 0.1676(4) 0.033(4) Uani 1 d U .
C'3'' C 0.3832(16) 0.2629(5) 0.1085(4) 0.036(4) Uani 1 d U .
C'3A'' C 0.4749(13) 0.2914(5) 0.0512(4) 0.031(4) Uani 1 d U .
C'3B'' C 0.4725(13) 0.3526(5) -0.0081(4) 0.031(4) Uani 1 d U .
C'4'' C 0.3706(12) 0.4081(6) -0.0276(4) 0.042(4) Uani 1 d U .
H'4C H 0.3430(12) 0.4573(6) 0.0023(4) 0.080 Uiso 1 d R .
H'4D H 0.3081(12) 0.3651(6) -0.0295(4) 0.080 Uiso 1 d R .
C'5'' C 0.4287(16) 0.4530(7) -0.0984(5) 0.053(4) Uani 1 d U .
H'5A H 0.4178(16) 0.5215(7) -0.1006(5) 0.080 Uiso 1 d R .
H'5B H 0.3931(16) 0.4262(7) -0.1315(5) 0.080 Uiso 1 d R .
C'6'' C 0.5570(16) 0.4286(6) -0.1127(5) 0.043(4) Uani 1 d U .
H'6C H 0.6021(16) 0.4866(6) -0.1157(5) 0.080 Uiso 1 d R .
H'6D H 0.5789(16) 0.3969(6) -0.1535(5) 0.080 Uiso 1 d R .
C'6A'' C 0.5764(14) 0.3623(5) -0.0544(4) 0.030(4) Uani 1 d U .
C'6B'' C 0.6758(15) 0.3200(6) -0.0433(5) 0.039(4) Uani 1 d U .
C'7'' C 0.7933(14) 0.3183(6) -0.0892(5) 0.053(4) Uani 1 d U .
H'7C H 0.8175(14) 0.3824(6) -0.1059(5) 0.080 Uiso 1 d R .
H'7D H 0.7911(14) 0.2801(6) -0.1263(5) 0.080 Uiso 1 d R .
C'8'' C 0.8829(14) 0.2716(8) -0.0465(5) 0.065(4) Uani 1 d U .
H'8C H 0.9261(14) 0.3205(8) -0.0307(5) 0.080 Uiso 1 d R .
H'8D H 0.9353(14) 0.2276(8) -0.0710(5) 0.080 Uiso 1 d R .
C'9'' C 0.7983(14) 0.2184(6) 0.0138(5) 0.051(4) Uani 1 d U .
H'9C H 0.8224(14) 0.2255(6) 0.0552(5) 0.080 Uiso 1 d R .
H'9D H 0.7958(14) 0.1509(6) 0.0066(5) 0.080 Uiso 1 d R .
C'9A'' C 0.6780(14) 0.2609(5) 0.0156(5) 0.035(4) Uani 1 d U .
C'9B'' C 0.5775(13) 0.2489(5) 0.0619(4) 0.030(4) Uani 1 d U .
C'1'' C 0.5518(14) 0.1913(6) 0.1280(4) 0.036(4) Uani 1 d U .
H'1C H 0.5962(14) 0.2170(6) 0.1575(4) 0.080 Uiso 1 d R .
H'1D H 0.5700(14) 0.1244(6) 0.1233(4) 0.080 Uiso 1 d R .
C'2'' C 0.4268(15) 0.2057(5) 0.1536(5) 0.036(4) Uani 1 d U .
O1 O 0.0659(11) 0.0670(6) 0.4682(4) 0.104(3) Uiso 1 d . .
H1A H 0.0421(11) 0.1376(6) 0.4553(4) 0.080 Uiso 1 d R .
H1B H 0.0032(11) 0.0292(6) 0.4620(4) 0.080 Uiso 1 d R .

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
O 0.026(9) 0.043(3) 0.034(4) 0.006(3) -0.005(5) -0.001(4)
C1''' 0.028(10) 0.038(4) 0.031(5) 0.003(3) -0.013(6) -0.005(5)
C9B''' 0.019(10) 0.038(3) 0.029(4) 0.006(3) -0.010(5) 0.002(5)
C9A''' 0.028(10) 0.040(4) 0.045(5) -0.003(4) -0.002(6) 0.007(5)
C9''' 0.057(11) 0.057(5) 0.071(6) -0.017(5) -0.027(7) 0.000(6)
C8''' 0.113(12) 0.096(7) 0.137(9) -0.023(7) -0.057(8) 0.017(8)
C7''' 0.086(11) 0.059(5) 0.123(8) -0.014(6) -0.006(8) 0.001(7)
C6B''' 0.054(11) 0.043(4) 0.077(6) -0.006(4) -0.009(7) 0.001(6)
C6A''' 0.050(11) 0.048(4) 0.077(7) 0.024(5) -0.006(7) 0.005(6)
C6''' 0.093(11) 0.065(5) 0.129(8) 0.030(6) -0.007(8) 0.002(7)
C5''' 0.093(11) 0.078(6) 0.098(8) 0.042(6) 0.002(7) 0.015(7)
C4''' 0.096(11) 0.097(6) 0.072(7) 0.037(5) -0.008(7) -0.002(7)
C3B''' 0.056(11) 0.065(5) 0.047(6) 0.023(4) -0.008(6) 0.000(6)
C3A''' 0.044(11) 0.052(4) 0.052(6) 0.017(4) -0.015(6) -0.001(6)
C3''' 0.067(11) 0.087(6) 0.040(6) 0.009(5) -0.012(6) 0.012(7)
C2''' 0.046(10) 0.057(4) 0.031(5) -0.002(4) -0.012(6) 0.007(6)
C2' 0.029(11) 0.034(3) 0.034(5) -0.001(3) -0.003(6) 0.005(5)
C1' 0.043(11) 0.037(4) 0.057(6) 0.004(4) -0.014(7) -0.004(6)
C9B' 0.042(11) 0.039(4) 0.049(6) -0.009(4) -0.007(7) -0.006(6)
C9A' 0.062(11) 0.051(5) 0.073(7) -0.014(5) -0.010(8) 0.008(7)
C9' 0.093(11) 0.079(6) 0.106(8) -0.002(6) -0.037(8) -0.003(7)
C8' 0.105(12) 0.127(8) 0.110(9) -0.029(7) -0.043(8) 0.001(8)
C7' 0.103(12) 0.078(6) 0.127(9) -0.021(6) -0.005(8) -0.017(8)
C6B' 0.065(11) 0.063(5) 0.082(7) -0.015(5) -0.005(8) -0.001(7)
C6A' 0.066(11) 0.055(5) 0.064(7) -0.009(5) -0.009(7) -0.007(7)
C6' 0.069(11) 0.062(5) 0.070(6) -0.005(5) 0.011(7) -0.014(6)
C5' 0.057(11) 0.066(5) 0.059(6) -0.003(5) 0.017(7) -0.006(7)
C4' 0.046(11) 0.048(4) 0.041(5) 0.001(4) 0.003(6) -0.009(6)
C3B' 0.052(11) 0.041(4) 0.050(6) -0.007(4) 0.006(7) -0.003(6)
C3A' 0.034(11) 0.032(3) 0.051(6) -0.006(4) -0.007(7) 0.005(5)
C3' 0.045(11) 0.035(4) 0.037(5) 0.004(3) -0.008(6) -0.001(5)
C3'' 0.037(11) 0.031(3) 0.032(5) 0.003(3) -0.009(6) 0.000(5)
C3A'' 0.032(10) 0.035(3) 0.033(5) 0.007(3) -0.006(6) 0.005(5)
C3B'' 0.028(11) 0.034(3) 0.036(5) -0.002(3) 0.000(6) -0.011(5)
C4'' 0.054(11) 0.058(4) 0.038(5) 0.012(4) -0.023(6) -0.006(6)
C5'' 0.073(11) 0.084(6) 0.057(6) 0.017(5) -0.029(7) -0.006(7)
C6'' 0.064(11) 0.057(4) 0.055(6) 0.004(4) -0.028(7) 0.009(6)
C6A'' 0.053(11) 0.040(4) 0.048(6) -0.002(4) -0.013(7) 0.013(6)
C6B'' 0.052(11) 0.048(4) 0.054(6) -0.008(4) -0.006(7) 0.011(6)
C7'' 0.074(12) 0.081(6) 0.081(7) -0.019(6) -0.024(8) 0.013(8)
C8'' 0.068(11) 0.057(5) 0.103(8) -0.007(5) -0.015(8) 0.005(7)
C9'' 0.066(11) 0.081(6) 0.071(7) -0.005(5) -0.007(7) 0.007(7)
C9A'' 0.047(11) 0.044(4) 0.050(6) -0.003(4) -0.014(7) 0.013(6)
C9B'' 0.043(11) 0.042(4) 0.039(5) 0.006(4) 0.003(6) -0.001(6)
C1'' 0.032(11) 0.052(4) 0.042(5) 0.001(4) 0.000(7) 0.014(6)
C2'' 0.036(11) 0.027(3) 0.038(5) 0.001(3) -0.019(6) -0.009(5)
O' 0.042(10) 0.036(3) 0.029(3) 0.007(2) -0.001(4) -0.003(4)
C'1''' 0.021(11) 0.032(3) 0.025(5) 0.003(3) -0.004(6) 0.002(5)
C'9B''' 0.030(10) 0.043(4) 0.027(5) 0.010(3) 0.003(6) -0.001(5)
C'9A''' 0.033(10) 0.037(3) 0.030(5) 0.006(3) -0.001(6) -0.003(5)
C'9''' 0.044(10) 0.039(4) 0.040(5) 0.007(3) -0.008(6) 0.004(5)
C'8''' 0.057(11) 0.043(4) 0.055(5) 0.006(4) -0.022(6) -0.003(5)
C'7''' 0.050(11) 0.059(4) 0.044(5) -0.006(4) 0.004(6) 0.000(6)
C'6B''' 0.044(10) 0.043(4) 0.038(5) 0.001(4) -0.005(6) -0.006(5)
C'6A''' 0.033(10) 0.065(5) 0.027(5) -0.001(4) -0.018(6) 0.001(6)
C'6''' 0.053(11) 0.081(6) 0.048(6) -0.009(5) -0.018(6) -0.007(7)
C'5''' 0.079(11) 0.094(6) 0.050(6) 0.021(5) -0.023(7) -0.013(7)
C'4''' 0.040(11) 0.069(5) 0.040(5) 0.012(4) -0.014(6) -0.026(6)
C'3B''' 0.024(10) 0.055(4) 0.026(5) 0.010(4) 0.000(6) -0.006(5)
C'3A''' 0.020(10) 0.039(4) 0.035(5) 0.012(3) -0.010(6) -0.001(5)
C'3''' 0.036(10) 0.043(4) 0.035(5) 0.010(3) -0.011(6) 0.003(5)
C'2''' 0.052(10) 0.036(3) 0.039(5) 0.008(3) -0.007(6) 0.003(5)
C'2' 0.028(11) 0.032(3) 0.027(5) 0.002(3) -0.002(6) -0.007(5)
C'1' 0.039(10) 0.038(3) 0.035(5) 0.007(3) -0.009(6) 0.000(5)
C'9B' 0.034(11) 0.033(3) 0.033(5) -0.002(3) -0.006(6) 0.001(5)
C'9A' 0.036(11) 0.040(4) 0.034(5) -0.001(4) 0.005(7) 0.002(6)
C'9' 0.052(11) 0.063(5) 0.042(5) 0.002(4) -0.007(6) -0.002(6)
C'8' 0.067(11) 0.084(6) 0.055(6) 0.006(5) -0.005(7) 0.004(7)
C'7' 0.054(11) 0.082(6) 0.041(6) -0.002(5) -0.016(7) -0.001(7)
C'6B' 0.037(11) 0.058(4) 0.044(5) -0.003(4) -0.008(7) 0.003(6)
C'6A' 0.033(11) 0.045(4) 0.034(5) -0.003(4) -0.015(6) 0.009(6)
C'6' 0.058(11) 0.064(5) 0.054(6) 0.000(4) -0.019(7) 0.006(6)
C'5' 0.047(11) 0.066(5) 0.056(6) 0.019(4) -0.002(6) 0.017(6)
C'4' 0.058(11) 0.057(4) 0.042(5) 0.014(4) -0.011(6) 0.006(6)
C'3B' 0.042(11) 0.036(4) 0.039(5) 0.000(3) -0.013(7) 0.005(6)
C'3A' 0.020(11) 0.031(3) 0.025(4) -0.005(3) 0.002(6) 0.000(5)
C'3' 0.034(11) 0.033(3) 0.028(5) 0.002(3) 0.004(6) 0.008(5)
C'3'' 0.035(11) 0.034(4) 0.037(5) 0.004(3) -0.006(6) 0.014(6)
C'3A'' 0.028(11) 0.038(4) 0.025(5) 0.001(3) 0.000(6) -0.003(5)
C'3B'' 0.028(10) 0.038(4) 0.029(5) 0.003(3) -0.012(6) 0.000(5)
C'4'' 0.039(11) 0.047(4) 0.038(5) 0.012(4) -0.012(6) 0.003(5)
C'5'' 0.054(11) 0.060(5) 0.041(5) 0.016(4) -0.006(7) -0.007(6)
C'6'' 0.040(11) 0.049(4) 0.035(5) 0.009(4) 0.000(6) 0.000(6)
C'6A'' 0.024(11) 0.042(4) 0.022(5) 0.005(3) 0.002(6) -0.005(5)
C'6B'' 0.040(11) 0.041(4) 0.035(5) 0.006(4) -0.003(6) 0.002(6)
C'7'' 0.050(11) 0.058(5) 0.048(6) 0.012(4) -0.011(7) 0.001(6)
C'8'' 0.065(11) 0.077(5) 0.048(6) 0.010(5) -0.005(7) 0.000(7)
C'9'' 0.050(11) 0.059(4) 0.040(5) 0.009(4) -0.001(6) 0.003(6)
C'9A'' 0.030(11) 0.042(4) 0.031(5) -0.003(3) -0.005(6) 0.007(6)
C'9B'' 0.028(11) 0.041(4) 0.019(4) 0.005(3) -0.001(6) 0.004(5)
C'1'' 0.030(11) 0.043(4) 0.032(5) 0.001(3) -0.002(6) 0.014(6)
C'2'' 0.043(11) 0.033(3) 0.033(5) 0.004(3) -0.010(6) 0.004(5)

_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
O C3'' 1.363(14) . ?
O C3' 1.39(2) . ?
C1''' C2' 1.45(2) . ?
C1''' C9B''' 1.538(11) . ?
C1''' C2'' 1.57(2) . ?
C1''' C2''' 1.580(13) . ?
C9B''' C9A''' 1.354(14) . ?
C9B''' C3A''' 1.409(12) . ?
C9A''' C6B''' 1.415(12) . ?
C9A''' C9''' 1.543(14) . ?
C9''' C8''' 1.50(2) . ?
C8''' C7''' 1.45(2) . ?
C7''' C6B''' 1.50(2) . ?
C6B''' C6A''' 1.39(2) . ?
C6A''' C3B''' 1.34(2) . ?
C6A''' C6''' 1.555(12) . ?
C6''' C5''' 1.49(2) . ?
C5''' C4''' 1.52(2) . ?
C4''' C3B''' 1.547(15) . ?
C3B''' C3A''' 1.401(12) . ?
C3A''' C3''' 1.51(2) . ?
C3''' C2''' 1.551(12) . ?
C2' C3' 1.352(12) . ?
C2' C1' 1.49(2) . ?
C1' C9B' 1.56(2) . ?
C9B' C9A' 1.36(2) . ?
C9B' C3A' 1.46(2) . ?
C9A' C6B' 1.40(2) . ?
C9A' C9' 1.58(2) . ?
C9' C8' 1.50(2) . ?
C8' C7' 1.46(2) . ?
C7' C6B' 1.57(2) . ?
C6B' C6A' 1.38(2) . ?
C6A' C3B' 1.39(2) . ?
C6A' C6' 1.55(2) . ?
C6' C5' 1.53(2) . ?
C5' C4' 1.59(2) . ?
C4' C3B' 1.52(2) . ?
C3B' C3A' 1.41(2) . ?
C3A' C3' 1.46(2) . ?
C3'' C2'' 1.353(12) . ?
C3'' C3A'' 1.51(2) . ?
C3A'' C9B'' 1.39(2) . ?
C3A'' C3B'' 1.430(12) . ?
C3B'' C6A'' 1.42(2) . ?
C3B'' C4'' 1.540(15) . ?
C4'' C5'' 1.56(2) . ?
C5'' C6'' 1.55(2) . ?
C6'' C6A'' 1.499(12) . ?
C6A'' C6B'' 1.35(2) . ?
C6B'' C9A'' 1.392(14) . ?
C6B'' C7'' 1.51(2) . ?
C7'' C8'' 1.57(2) . ?
C8'' C9'' 1.48(2) . ?
C9'' C9A'' 1.51(2) . ?
C9A'' C9B'' 1.37(2) . ?
C9B'' C1'' 1.549(14) . ?
C1'' C2'' 1.49(2) . ?
O' C'3'' 1.35(2) . ?
O' C'3' 1.385(14) . ?
C'1''' C'2' 1.48(2) . ?
C'1''' C'2'' 1.520(15) . ?
C'1''' C'9B''' 1.511(15) . ?
C'1''' C'2''' 1.571(9) . ?
C'9B''' C'9A''' 1.396(12) . ?
C'9B''' C'3A''' 1.426(9) . ?
C'9A''' C'6B''' 1.394(13) . ?
C'9A''' C'9''' 1.508(9) . ?
C'9''' C'8''' 1.540(13) . ?
C'8''' C'7''' 1.554(12) . ?
C'7''' C'6B''' 1.551(12) . ?
C'6B''' C'6A''' 1.417(11) . ?
C'6A''' C'3B''' 1.387(13) . ?
C'6A''' C'6''' 1.509(14) . ?
C'6''' C'5''' 1.557(14) . ?
C'5''' C'4''' 1.56(2) . ?
C'4''' C'3B''' 1.517(11) . ?
C'3B''' C'3A''' 1.388(14) . ?
C'3A''' C'3''' 1.498(13) . ?
C'3''' C'2''' 1.559(11) . ?
C'2' C'3' 1.363(14) . ?
C'2' C'1' 1.55(2) . ?
C'1' C'9B' 1.55(2) . ?
C'9B' C'9A' 1.36(2) . ?
C'9B' C'3A' 1.432(14) . ?
C'9A' C'6B' 1.40(2) . ?
C'9A' C'9' 1.528(15) . ?
C'9' C'8' 1.50(2) . ?
C'8' C'7' 1.545(14) . ?
C'7' C'6B' 1.52(2) . ?
C'6B' C'6A' 1.378(14) . ?
C'6A' C'3B' 1.42(2) . ?
C'6A' C'6' 1.495(14) . ?
C'6' C'5' 1.53(2) . ?
C'5' C'4' 1.56(2) . ?
C'4' C'3B' 1.527(12) . ?
C'3B' C'3A' 1.43(2) . ?
C'3A' C'3' 1.41(2) . ?
C'3'' C'2'' 1.360(14) . ?
C'3'' C'3A'' 1.47(2) . ?
C'3A'' C'9B'' 1.39(2) . ?
C'3A'' C'3B'' 1.448(11) . ?
C'3B'' C'6A'' 1.40(2) . ?
C'3B'' C'4'' 1.53(2) . ?
C'4'' C'5'' 1.574(13) . ?
C'5'' C'6'' 1.52(2) . ?
C'6'' C'6A'' 1.520(12) . ?
C'6A'' C'6B'' 1.36(2) . ?
C'6B'' C'9A'' 1.425(11) . ?
C'6B'' C'7'' 1.52(2) . ?
C'7'' C'8'' 1.61(2) . ?
C'8'' C'9'' 1.58(2) . ?
C'9'' C'9A'' 1.53(2) . ?
C'9A'' C'9B'' 1.37(2) . ?
C'9B'' C'1'' 1.514(11) . ?
C'1'' C'2'' 1.48(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
C3'' O C3' 110.3(8) . . ?
C2' C1''' C9B''' 111.8(8) . . ?
C2' C1''' C2'' 107.4(8) . . ?
C9B''' C1''' C2'' 112.3(10) . . ?
C2' C1''' C2''' 114.5(11) . . ?
C9B''' C1''' C2''' 101.7(7) . . ?
C2'' C1''' C2''' 109.2(8) . . ?
C9A''' C9B''' C3A''' 120.0(8) . . ?
C9A''' C9B''' C1''' 128.8(7) . . ?
C3A''' C9B''' C1''' 111.2(9) . . ?
C9B''' C9A''' C6B''' 121.2(9) . . ?
C9B''' C9A''' C9''' 130.4(8) . . ?
C6B''' C9A''' C9''' 108.2(10) . . ?
C8''' C9''' C9A''' 102.6(9) . . ?
C7''' C8''' C9''' 111.4(13) . . ?
C8''' C7''' C6B''' 104.0(9) . . ?
C6A''' C6B''' C9A''' 117.5(11) . . ?
C6A''' C6B''' C7''' 131.5(9) . . ?
C9A''' C6B''' C7''' 111.0(10) . . ?
C3B''' C6A''' C6B''' 121.9(8) . . ?
C3B''' C6A''' C6''' 110.0(11) . . ?
C6B''' C6A''' C6''' 128.1(12) . . ?
C5''' C6''' C6A''' 103.0(11) . . ?
C6''' C5''' C4''' 110.3(10) . . ?
C5''' C4''' C3B''' 100.6(12) . . ?
C6A''' C3B''' C3A''' 120.6(10) . . ?
C6A''' C3B''' C4''' 112.8(9) . . ?
C3A''' C3B''' C4''' 126.3(13) . . ?
C3B''' C3A''' C9B''' 118.6(11) . . ?
C3B''' C3A''' C3''' 130.1(10) . . ?
C9B''' C3A''' C3''' 111.2(7) . . ?
C3A''' C3''' C2''' 103.5(9) . . ?
C3''' C2''' C1''' 106.6(7) . . ?
C3' C2' C1''' 126.6(14) . . ?
C3' C2' C1' 107.0(13) . . ?
C1''' C2' C1' 126.4(9) . . ?
C2' C1' C9B' 106.8(10) . . ?
C9A' C9B' C3A' 120.5(11) . . ?
C9A' C9B' C1' 134.7(12) . . ?
C3A' C9B' C1' 104.8(14) . . ?
C9B' C9A' C6B' 120.1(15) . . ?
C9B' C9A' C9' 130.5(13) . . ?
C6B' C9A' C9' 109.4(17) . . ?
C8' C9' C9A' 103.7(13) . . ?
C7' C8' C9' 112.0(17) . . ?
C8' C7' C6B' 105.2(15) . . ?
C6A' C6B' C9A' 119.6(19) . . ?
C6A' C6B' C7' 130.7(15) . . ?
C9A' C6B' C7' 109.6(14) . . ?
C3B' C6A' C6B' 122.8(14) . . ?
C3B' C6A' C6' 110.4(13) . . ?
C6B' C6A' C6' 126.8(18) . . ?
C5' C6' C6A' 103.0(12) . . ?
C6' C5' C4' 107.1(9) . . ?
C3B' C4' C5' 101.6(12) . . ?
C6A' C3B' C3A' 118.6(13) . . ?
C6A' C3B' C4' 112.6(11) . . ?
C3A' C3B' C4' 128.6(16) . . ?
C3B' C3A' C9B' 118.2(15) . . ?
C3B' C3A' C3' 135.0(13) . . ?
C9B' C3A' C3' 106.8(10) . . ?
C2' C3' O 125.6(15) . . ?
C2' C3' C3A' 114.5(13) . . ?
O C3' C3A' 119.9(9) . . ?
C2'' C3'' O 131.4(12) . . ?
C2'' C3'' C3A'' 107.4(13) . . ?
O C3'' C3A'' 121.0(8) . . ?
C9B'' C3A'' C3B'' 118.2(12) . . ?
C9B'' C3A'' C3'' 108.8(9) . . ?
C3B'' C3A'' C3'' 132.8(12) . . ?
C3A'' C3B'' C6A'' 118.4(11) . . ?
C3A'' C3B'' C4'' 127.9(13) . . ?
C6A'' C3B'' C4'' 113.7(9) . . ?
C3B'' C4'' C5'' 99.8(11) . . ?
C6'' C5'' C4'' 107.8(10) . . ?
C6A'' C6'' C5'' 104.3(10) . . ?
C6B'' C6A'' C3B'' 120.7(11) . . ?
C6B'' C6A'' C6'' 130.8(15) . . ?
C3B'' C6A'' C6'' 108.5(12) . . ?
C6A'' C6B'' C9A'' 121.1(17) . . ?
C6A'' C6B'' C7'' 127.3(12) . . ?
C9A'' C6B'' C7'' 111.6(14) . . ?
C6B'' C7'' C8'' 103.1(11) . . ?
C9'' C8'' C7'' 108.7(14) . . ?
C8'' C9'' C9A'' 106.0(11) . . ?
C9B'' C9A'' C6B'' 119.7(14) . . ?
C9B'' C9A'' C9'' 129.7(10) . . ?
C6B'' C9A'' C9'' 110.6(15) . . ?
C9A'' C9B'' C3A'' 121.8(10) . . ?
C9A'' C9B'' C1'' 129.4(11) . . ?
C3A'' C9B'' C1'' 108.8(13) . . ?
C2'' C1'' C9B'' 101.8(9) . . ?
C3'' C2'' C1'' 113.3(11) . . ?
C3'' C2'' C1''' 118.3(14) . . ?
C1'' C2'' C1''' 128.4(8) . . ?
C'3'' O' C'3' 112.5(9) . . ?
C'2' C'1''' C'2'' 105.2(9) . . ?
C'2' C'1''' C'9B''' 108.9(9) . . ?
C'2'' C'1''' C'9B''' 114.3(11) . . ?
C'2' C'1''' C'2''' 111.9(10) . . ?
C'2'' C'1''' C'2''' 114.0(8) . . ?
C'9B''' C'1''' C'2''' 102.6(7) . . ?
C'9A''' C'9B''' C'3A''' 119.5(9) . . ?
C'9A''' C'9B''' C'1''' 129.0(7) . . ?
C'3A''' C'9B''' C'1''' 111.5(8) . . ?
C'6B''' C'9A''' C'9B''' 120.2(7) . . ?
C'6B''' C'9A''' C'9''' 111.4(8) . . ?
C'9B''' C'9A''' C'9''' 128.3(9) . . ?
C'9A''' C'9''' C'8''' 104.0(7) . . ?
C'9''' C'8''' C'7''' 110.6(6) . . ?
C'6B''' C'7''' C'8''' 101.1(8) . . ?
C'9A''' C'6B''' C'6A''' 120.0(8) . . ?
C'9A''' C'6B''' C'7''' 112.7(7) . . ?
C'6A''' C'6B''' C'7''' 127.2(9) . . ?
C'3B''' C'6A''' C'6B''' 119.8(9) . . ?
C'3B''' C'6A''' C'6''' 111.4(8) . . ?
C'6B''' C'6A''' C'6''' 128.8(9) . . ?
C'6A''' C'6''' C'5''' 102.5(9) . . ?
C'6''' C'5''' C'4''' 103.9(10) . . ?
C'3B''' C'4''' C'5''' 102.4(8) . . ?
C'6A''' C'3B''' C'3A''' 120.7(7) . . ?
C'6A''' C'3B''' C'4''' 109.9(9) . . ?
C'3A''' C'3B''' C'4''' 129.3(8) . . ?
C'3B''' C'3A''' C'9B''' 119.8(8) . . ?
C'3B''' C'3A''' C'3''' 130.3(7) . . ?
C'9B''' C'3A''' C'3''' 109.8(8) . . ?
C'3A''' C'3''' C'2''' 104.5(6) . . ?
C'3''' C'2''' C'1''' 105.2(7) . . ?
C'3' C'2' C'1''' 127.0(12) . . ?
C'3' C'2' C'1' 106.6(14) . . ?
C'1''' C'2' C'1' 126.4(8) . . ?
C'9B' C'1' C'2' 104.0(8) . . ?
C'9A' C'9B' C'3A' 122.5(12) . . ?
C'9A' C'9B' C'1' 130.6(9) . . ?
C'3A' C'9B' C'1' 106.5(13) . . ?
C'9B' C'9A' C'6B' 119.7(10) . . ?
C'9B' C'9A' C'9' 129.2(12) . . ?
C'6B' C'9A' C'9' 111.1(14) . . ?
C'8' C'9' C'9A' 102.6(9) . . ?
C'9' C'8' C'7' 110.8(11) . . ?
C'6B' C'7' C'8' 101.7(12) . . ?
C'6A' C'6B' C'9A' 121.3(15) . . ?
C'6A' C'6B' C'7' 127.3(13) . . ?
C'9A' C'6B' C'7' 111.3(10) . . ?
C'6B' C'6A' C'3B'119.3(12) . . ?
C'6B' C'6A' C'6' 130.6(15) . . ?
C'3B' C'6A' C'6' 109.8(10) . . ?
C'6A' C'6' C'5' 104.5(12) . . ?
C'6' C'5' C'4' 107.3(8) . . ?
C'3B' C'4' C'5' 101.4(10) . . ?
C'6A' C'3B' C'3A' 120.8(10) . . ?
C'6A' C'3B' C'4' 111.7(11) . . ?
C'3A' C'3B' C'4' 127.4(15) . . ?
C'3' C'3A' C'9B' 108.9(11) . . ?
C'3' C'3A' C'3B' 134.8(10) . . ?
C'9B' C'3A' C'3B' 116.2(15) . . ?
C'2' C'3' O' 123.8(16) . . ?
C'2' C'3' C'3A' 114.0(11) . . ?
O' C'3' C'3A' 122.2(9) . . ?
C'2'' C'3'' O' 128.2(12) . . ?
C'2'' C'3'' C'3A'' 110.3(14) . . ?
O' C'3'' C'3A'' 121.4(8) . . ?
C'9B'' C'3A'' C'3B'' 120.9(11) . . ?
C'9B'' C'3A'' C'3'' 107.9(9) . . ?
C'3B'' C'3A'' C'3'' 131.2(13) . . ?
C'6A'' C'3B'' C'3A'' 116.3(11) . . ?
C'6A'' C'3B'' C'4'' 115.0(8) . . ?
C'3A'' C'3B'' C'4'' 128.7(12) . . ?
C'3B'' C'4'' C'5'' 100.7(11) . . ?
C'6'' C'5'' C'4'' 109.5(10) . . ?
C'5'' C'6'' C'6A'' 106.0(10) . . ?
C'6B'' C'6A'' C'3B'' 122.1(8) . . ?
C'6B'' C'6A'' C'6'' 129.2(12) . . ?
C'3B'' C'6A'' C'6'' 108.6(12) . . ?
C'6A'' C'6B'' C'9A'' 121.4(13) . . ?
C'6A'' C'6B'' C'7'' 128.9(9) . . ?
C'9A'' C'6B'' C'7'' 109.5(12) . . ?
C'6B'' C'7'' C'8'' 107.3(9) . . ?
C'9'' C'8'' C'7'' 101.6(12) . . ?
C'9A'' C'9'' C'8'' 107.3(8) . . ?
C'9B'' C'9A'' C'6B'' 118.2(13) . . ?
C'9B'' C'9A'' C'9'' 131.1(9) . . ?
C'6B'' C'9A'' C'9'' 110.6(11) . . ?
C'3A'' C'9B'' C'9A'' 121.1(8) . . ?
C'3A'' C'9B'' C'1'' 108.0(12) . . ?
C'9A'' C'9B'' C'1'' 130.8(12) . . ?
C'2'' C'1'' C'9B'' 104.7(10) . . ?
C'3'' C'2'' C'1'' 109.0(10) . . ?
C'3'' C'2'' C'1''' 122.7(15) . . ?
C'1'' C'2'' C'1''' 128.3(10) . . ?

_refine_diff_density_max  2.190
_refine_diff_density_min  -0.476
_refine_diff_density_rms  0.084

#===END