# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Reiko Kuroda'
'Yoshitane Imai'
'Tomohiro Sato'

_publ_contact_author_name        'Reiko Kuroda'
_publ_contact_author_email       CKURODA@MAIL.ECC.U-TOKYO.AC.JP

_publ_section_title              
;
Varied Charge-Transfer Complex Crystals Formed in the
Solid and Solution States
;



# Attachment 'KURODA81.CIF'

data_kuroda81
_database_code_depnum_ccdc_archive 'CCDC 702767'
#data_ranqbp

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H41 O5'
_chemical_formula_weight         757.86

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   20.684(2)
_cell_length_b                   10.3021(10)
_cell_length_c                   19.5142(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.3320(10)
_cell_angle_gamma                90.00
_cell_volume                     3923.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4949
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      27.46

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9698
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Rapid'
_diffrn_measurement_method       \w-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15475
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         27.46
_reflns_number_total             8922
_reflns_number_gt                4949
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rigaku Rapid Software'
_computing_cell_refinement       'Rigaku Rapid Software'
_computing_data_reduction        'Rigaku Rapid Software'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0452P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8922
_refine_ls_number_parameters     526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.36230(9) -0.51267(18) 0.09315(9) 0.0169(4) Uani 1 1 d . . .
C2 C 0.34399(10) -0.62255(18) 0.05095(9) 0.0194(4) Uani 1 1 d . . .
C3 C 0.35736(10) -0.74841(18) 0.08197(10) 0.0205(4) Uani 1 1 d . . .
H3 H 0.3443 -0.8231 0.0520 0.025 Uiso 1 1 calc R . .
C4 C 0.38906(10) -0.76182(18) 0.15500(10) 0.0212(4) Uani 1 1 d . . .
H4 H 0.3980 -0.8463 0.1754 0.025 Uiso 1 1 calc R . .
C5 C 0.44139(10) -0.66489(19) 0.27699(10) 0.0223(4) Uani 1 1 d . . .
H5 H 0.4499 -0.7489 0.2982 0.027 Uiso 1 1 calc R . .
C6 C 0.46060(10) -0.5578(2) 0.32021(10) 0.0258(5) Uani 1 1 d . . .
H6 H 0.4821 -0.5677 0.3711 0.031 Uiso 1 1 calc R . .
C7 C 0.44862(10) -0.43235(19) 0.28949(10) 0.0232(4) Uani 1 1 d . . .
H7 H 0.4624 -0.3582 0.3198 0.028 Uiso 1 1 calc R . .
C8 C 0.41720(10) -0.41706(19) 0.21627(10) 0.0200(4) Uani 1 1 d . . .
H8 H 0.4095 -0.3320 0.1964 0.024 Uiso 1 1 calc R . .
C9 C 0.39588(9) -0.52562(18) 0.16957(9) 0.0166(4) Uani 1 1 d . . .
C10 C 0.40884(9) -0.65229(18) 0.20080(9) 0.0184(4) Uani 1 1 d . . .
C11 C 0.34779(10) -0.38148(18) 0.05842(9) 0.0178(4) Uani 1 1 d . . .
C12 C 0.28460(10) -0.32402(19) 0.04330(9) 0.0203(4) Uani 1 1 d . . .
C13 C 0.27033(11) -0.20024(19) 0.01105(10) 0.0241(4) Uani 1 1 d . . .
H13 H 0.2266 -0.1620 0.0025 0.029 Uiso 1 1 calc R . .
C14 C 0.31924(11) -0.13567(19) -0.00782(9) 0.0243(4) Uani 1 1 d . . .
H14 H 0.3095 -0.0518 -0.0289 0.029 Uiso 1 1 calc R . .
C15 C 0.43456(11) -0.13089(19) -0.02074(10) 0.0258(5) Uani 1 1 d . . .
H15 H 0.4248 -0.0493 -0.0446 0.031 Uiso 1 1 calc R . .
C16 C 0.49662(11) -0.1881(2) -0.01029(10) 0.0280(5) Uani 1 1 d . . .
H16 H 0.5293 -0.1470 -0.0277 0.034 Uiso 1 1 calc R . .
C17 C 0.51222(11) -0.3074(2) 0.02600(10) 0.0275(5) Uani 1 1 d . . .
H17 H 0.5560 -0.3456 0.0343 0.033 Uiso 1 1 calc R . .
C18 C 0.46476(10) -0.36911(19) 0.04950(10) 0.0214(4) Uani 1 1 d . . .
H18 H 0.4761 -0.4501 0.0738 0.026 Uiso 1 1 calc R . .
C19 C 0.39933(10) -0.31480(18) 0.03827(9) 0.0175(4) Uani 1 1 d . . .
C20 C 0.38435(10) -0.19144(19) 0.00350(9) 0.0207(4) Uani 1 1 d . . .
C21 C 0.25129(9) -0.62804(18) 0.18777(9) 0.0194(4) Uani 1 1 d . . .
C22 C 0.25897(10) -0.75598(19) 0.22335(10) 0.0219(4) Uani 1 1 d . . .
H22 H 0.2494 -0.8322 0.1943 0.026 Uiso 1 1 calc R . .
C23 C 0.27900(10) -0.76684(19) 0.29522(10) 0.0237(4) Uani 1 1 d . . .
H23 H 0.2834 -0.8504 0.3169 0.028 Uiso 1 1 calc R . .
C24 C 0.29436(10) -0.65085(19) 0.34129(10) 0.0238(4) Uani 1 1 d . . .
C25 C 0.28827(11) -0.52319(19) 0.30649(10) 0.0246(5) Uani 1 1 d . . .
H25 H 0.2990 -0.4472 0.3357 0.030 Uiso 1 1 calc R . .
C26 C 0.26800(10) -0.51257(19) 0.23469(10) 0.0225(4) Uani 1 1 d . . .
H26 H 0.2642 -0.4289 0.2132 0.027 Uiso 1 1 calc R . .
O2 O 0.31241(7) -0.60741(12) -0.02198(6) 0.0250(3) Uani 1 1 d . . .
H2 H 0.3114 -0.6790 -0.0429 0.038 Uiso 1 1 calc R . .
O12 O 0.23117(7) -0.38209(14) 0.05848(8) 0.0294(3) Uani 1 1 d . . .
H12 H 0.2421 -0.4583 0.0730 0.044 Uiso 1 1 calc R . .
O21 O 0.23144(7) -0.61873(13) 0.12116(6) 0.0238(3) Uani 1 1 d . . .
O24 O 0.31219(8) -0.66003(13) 0.40826(7) 0.0315(4) Uani 1 1 d . . .
C31 C 0.05057(11) -0.4060(2) 0.01987(10) 0.0267(5) Uani 1 1 d . . .
C32 C -0.01465(11) -0.3779(2) 0.02176(10) 0.0288(5) Uani 1 1 d . . .
H32 H -0.0247 -0.2943 0.0362 0.035 Uiso 1 1 calc R . .
C36 C 0.06484(11) -0.5269(2) -0.00232(10) 0.0283(5) Uani 1 1 d . . .
H36 H 0.1092 -0.5448 -0.0043 0.034 Uiso 1 1 calc R . .
O31 O 0.09838(9) -0.30867(18) 0.04213(10) 0.0527(5) Uani 1 1 d . . .
H31 H 0.1343 -0.3305 0.0339 0.079 Uiso 1 1 calc R . .
C41 C 0.27189(10) -0.13529(18) 0.27376(10) 0.0218(4) Uani 1 1 d . . .
C42 C 0.28310(11) -0.11546(18) 0.20742(10) 0.0250(4) Uani 1 1 d . . .
H42 H 0.2456 -0.1209 0.1634 0.030 Uiso 1 1 calc R . .
C43 C 0.34787(11) -0.08810(19) 0.20505(11) 0.0298(5) Uani 1 1 d . . .
H43 H 0.3545 -0.0760 0.1596 0.036 Uiso 1 1 calc R . .
C44 C 0.40290(12) -0.0783(2) 0.26862(13) 0.0336(5) Uani 1 1 d . . .
H44 H 0.4472 -0.0575 0.2671 0.040 Uiso 1 1 calc R . .
C45 C 0.39298(11) -0.09904(19) 0.33442(12) 0.0317(5) Uani 1 1 d . . .
H45 H 0.4308 -0.0940 0.3782 0.038 Uiso 1 1 calc R . .
C46 C 0.32848(11) -0.1270(2) 0.33699(11) 0.0273(5) Uani 1 1 d . . .
H46 H 0.3226 -0.1408 0.3827 0.033 Uiso 1 1 calc R . .
C47 C 0.20250(10) -0.16402(18) 0.27727(10) 0.0228(4) Uani 1 1 d . . .
C48 C 0.15147(11) -0.21722(19) 0.21834(11) 0.0280(5) Uani 1 1 d . . .
H48 H 0.1612 -0.2369 0.1752 0.034 Uiso 1 1 calc R . .
C49 C 0.08667(11) -0.2420(2) 0.22148(12) 0.0358(5) Uani 1 1 d . . .
H49 H 0.0522 -0.2770 0.1804 0.043 Uiso 1 1 calc R . .
C50 C 0.07209(12) -0.2157(2) 0.28443(13) 0.0384(6) Uani 1 1 d . . .
H50 H 0.0280 -0.2340 0.2871 0.046 Uiso 1 1 calc R . .
C51 C 0.12224(12) -0.1628(2) 0.34310(13) 0.0385(6) Uani 1 1 d . . .
H51 H 0.1123 -0.1442 0.3863 0.046 Uiso 1 1 calc R . .
C52 C 0.18677(11) -0.1363(2) 0.34012(11) 0.0297(5) Uani 1 1 d . . .
H52 H 0.2206 -0.0991 0.3810 0.036 Uiso 1 1 calc R . .
C61 C 0.11308(10) -0.62326(19) 0.38485(10) 0.0242(4) Uani 1 1 d . . .
C62 C 0.07177(11) -0.5184(2) 0.38900(11) 0.0302(5) Uani 1 1 d . . .
H62 H 0.0411 -0.4820 0.3457 0.036 Uiso 1 1 calc R . .
C63 C 0.07493(12) -0.4668(2) 0.45572(12) 0.0347(5) Uani 1 1 d . . .
H63 H 0.0463 -0.3959 0.4578 0.042 Uiso 1 1 calc R . .
C64 C 0.11960(12) -0.5183(2) 0.51898(12) 0.0349(5) Uani 1 1 d . . .
H64 H 0.1221 -0.4825 0.5647 0.042 Uiso 1 1 calc R . .
C65 C 0.16055(12) -0.6217(2) 0.51558(11) 0.0351(5) Uani 1 1 d . . .
H65 H 0.1913 -0.6572 0.5591 0.042 Uiso 1 1 calc R . .
C66 C 0.15738(11) -0.6748(2) 0.44922(11) 0.0297(5) Uani 1 1 d . . .
H66 H 0.1856 -0.7467 0.4477 0.036 Uiso 1 1 calc R . .
C67 C 0.10826(10) -0.6781(2) 0.31266(10) 0.0244(4) Uani 1 1 d . . .
C68 C 0.10042(11) -0.5950(2) 0.25377(10) 0.0273(5) Uani 1 1 d . . .
H68 H 0.1011 -0.5037 0.2608 0.033 Uiso 1 1 calc R . .
C69 C 0.09167(11) -0.6447(2) 0.18534(11) 0.0317(5) Uani 1 1 d . . .
H69 H 0.0863 -0.5875 0.1457 0.038 Uiso 1 1 calc R . .
C70 C 0.09080(11) -0.7774(2) 0.17471(11) 0.0325(5) Uani 1 1 d . . .
H70 H 0.0843 -0.8113 0.1276 0.039 Uiso 1 1 calc R . .
C71 C 0.09943(11) -0.8611(2) 0.23268(11) 0.0306(5) Uani 1 1 d . . .
H71 H 0.0992 -0.9523 0.2255 0.037 Uiso 1 1 calc R . .
C72 C 0.10835(11) -0.8112(2) 0.30118(11) 0.0280(5) Uani 1 1 d . . .
H72 H 0.1146 -0.8689 0.3409 0.034 Uiso 1 1 calc 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
C1 0.0147(10) 0.0184(10) 0.0181(9) 0.0026(8) 0.0063(8) 0.0000(8)
C2 0.0197(10) 0.0225(11) 0.0164(9) 0.0018(8) 0.0066(8) -0.0003(8)
C3 0.0265(11) 0.0135(10) 0.0230(10) -0.0042(8) 0.0101(9) -0.0037(8)
C4 0.0233(11) 0.0150(10) 0.0265(10) 0.0048(8) 0.0097(9) 0.0024(8)
C5 0.0229(11) 0.0221(11) 0.0217(10) 0.0065(9) 0.0069(8) 0.0024(8)
C6 0.0238(11) 0.0350(13) 0.0166(9) 0.0044(9) 0.0039(8) 0.0016(9)
C7 0.0220(11) 0.0238(11) 0.0224(10) -0.0050(9) 0.0056(8) -0.0034(9)
C8 0.0200(11) 0.0180(10) 0.0230(9) 0.0015(8) 0.0082(8) 0.0008(8)
C9 0.0152(10) 0.0187(10) 0.0177(9) 0.0016(8) 0.0079(8) 0.0003(8)
C10 0.0157(10) 0.0199(11) 0.0207(9) 0.0038(8) 0.0076(8) 0.0024(8)
C11 0.0234(11) 0.0149(10) 0.0144(8) -0.0012(8) 0.0053(8) -0.0013(8)
C12 0.0217(11) 0.0202(11) 0.0181(9) 0.0013(8) 0.0053(8) -0.0022(8)
C13 0.0249(12) 0.0228(11) 0.0215(10) 0.0031(9) 0.0033(9) 0.0059(9)
C14 0.0373(13) 0.0161(11) 0.0166(9) 0.0032(8) 0.0051(9) -0.0006(9)
C15 0.0416(13) 0.0180(11) 0.0177(9) 0.0004(8) 0.0096(9) -0.0100(10)
C16 0.0376(13) 0.0267(12) 0.0248(10) -0.0063(9) 0.0171(10) -0.0142(10)
C17 0.0258(12) 0.0318(13) 0.0278(11) -0.0083(10) 0.0125(9) -0.0066(9)
C18 0.0269(11) 0.0168(10) 0.0211(9) 0.0010(8) 0.0085(8) -0.0009(9)
C19 0.0235(11) 0.0159(10) 0.0128(8) -0.0027(8) 0.0058(8) -0.0032(8)
C20 0.0298(12) 0.0195(11) 0.0115(8) -0.0041(8) 0.0051(8) -0.0062(9)
C21 0.0160(10) 0.0230(11) 0.0199(9) 0.0011(8) 0.0071(8) -0.0017(8)
C22 0.0263(11) 0.0173(10) 0.0220(10) -0.0029(8) 0.0080(9) -0.0013(8)
C23 0.0292(12) 0.0191(11) 0.0243(10) 0.0036(8) 0.0111(9) -0.0007(9)
C24 0.0269(12) 0.0240(12) 0.0213(10) 0.0001(8) 0.0091(9) 0.0003(9)
C25 0.0311(12) 0.0166(11) 0.0267(11) -0.0024(8) 0.0103(9) -0.0015(9)
C26 0.0244(11) 0.0175(11) 0.0265(11) 0.0043(8) 0.0096(9) 0.0003(8)
O2 0.0348(9) 0.0217(8) 0.0163(6) -0.0015(6) 0.0054(6) -0.0001(6)
O12 0.0210(8) 0.0271(8) 0.0410(8) 0.0117(7) 0.0117(7) 0.0036(6)
O21 0.0231(8) 0.0287(8) 0.0190(7) 0.0015(6) 0.0060(6) -0.0024(6)
O24 0.0493(10) 0.0253(8) 0.0192(7) 0.0018(6) 0.0103(7) -0.0010(7)
C31 0.0252(12) 0.0298(13) 0.0231(10) 0.0038(9) 0.0053(9) -0.0041(9)
C32 0.0299(12) 0.0290(12) 0.0278(11) 0.0010(10) 0.0099(9) 0.0071(10)
C36 0.0227(12) 0.0371(13) 0.0271(11) 0.0053(10) 0.0109(9) 0.0062(10)
O31 0.0445(11) 0.0531(12) 0.0626(12) -0.0025(10) 0.0207(10) -0.0022(9)
C41 0.0241(11) 0.0152(10) 0.0250(10) 0.0012(8) 0.0068(8) 0.0025(8)
C42 0.0296(12) 0.0196(11) 0.0251(10) -0.0020(9) 0.0081(9) -0.0004(9)
C43 0.0369(14) 0.0204(12) 0.0383(12) -0.0007(9) 0.0210(11) 0.0005(9)
C44 0.0257(12) 0.0205(12) 0.0573(15) 0.0027(11) 0.0172(11) -0.0009(9)
C45 0.0236(12) 0.0271(13) 0.0369(12) 0.0063(10) 0.0001(10) -0.0012(9)
C46 0.0264(12) 0.0247(12) 0.0270(10) 0.0051(9) 0.0037(9) -0.0015(9)
C47 0.0223(11) 0.0169(11) 0.0271(10) 0.0051(8) 0.0055(9) 0.0028(8)
C48 0.0270(12) 0.0229(12) 0.0316(11) 0.0012(9) 0.0061(10) 0.0015(9)
C49 0.0255(13) 0.0287(13) 0.0453(14) 0.0045(11) 0.0010(11) -0.0023(10)
C50 0.0272(13) 0.0325(14) 0.0575(15) 0.0117(12) 0.0166(12) 0.0018(10)
C51 0.0410(15) 0.0403(15) 0.0417(13) 0.0111(11) 0.0239(12) 0.0064(11)
C52 0.0301(12) 0.0319(12) 0.0266(10) 0.0038(10) 0.0089(9) 0.0030(10)
C61 0.0217(11) 0.0237(11) 0.0278(10) 0.0035(9) 0.0090(9) -0.0032(9)
C62 0.0292(13) 0.0295(13) 0.0287(11) 0.0013(10) 0.0051(9) 0.0024(10)
C63 0.0356(14) 0.0303(13) 0.0386(13) -0.0054(10) 0.0128(11) 0.0010(10)
C64 0.0417(15) 0.0340(14) 0.0299(12) -0.0039(10) 0.0132(11) -0.0083(11)
C65 0.0382(14) 0.0389(14) 0.0245(11) 0.0088(10) 0.0054(10) -0.0027(11)
C66 0.0268(12) 0.0293(12) 0.0335(12) 0.0050(10) 0.0109(10) 0.0027(10)
C67 0.0187(11) 0.0290(12) 0.0254(10) 0.0049(9) 0.0070(9) 0.0022(9)
C68 0.0269(12) 0.0232(12) 0.0322(11) 0.0031(9) 0.0102(9) 0.0014(9)
C69 0.0303(13) 0.0391(14) 0.0269(11) 0.0087(10) 0.0108(9) 0.0018(10)
C70 0.0248(12) 0.0448(15) 0.0300(11) -0.0048(11) 0.0119(10) 0.0016(10)
C71 0.0245(12) 0.0292(12) 0.0397(12) -0.0053(10) 0.0127(10) 0.0016(10)
C72 0.0258(12) 0.0279(12) 0.0318(11) 0.0056(9) 0.0117(9) 0.0042(9)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.377(3) . ?
C1 C9 1.428(2) . ?
C1 C11 1.497(3) . ?
C2 O2 1.364(2) . ?
C2 C3 1.419(3) . ?
C3 C4 1.364(3) . ?
C4 C10 1.413(3) . ?
C5 C6 1.366(3) . ?
C5 C10 1.421(2) . ?
C6 C7 1.411(3) . ?
C7 C8 1.369(3) . ?
C8 C9 1.418(3) . ?
C9 C10 1.428(3) . ?
C11 C12 1.375(3) . ?
C11 C19 1.429(2) . ?
C12 O12 1.373(2) . ?
C12 C13 1.409(3) . ?
C13 C14 1.360(3) . ?
C14 C20 1.413(3) . ?
C15 C16 1.365(3) . ?
C15 C20 1.420(3) . ?
C16 C17 1.401(3) . ?
C17 C18 1.370(3) . ?
C18 C19 1.413(3) . ?
C19 C20 1.426(3) . ?
C21 O21 1.230(2) . ?
C21 C26 1.471(3) . ?
C21 C22 1.474(3) . ?
C22 C23 1.329(2) . ?
C23 C24 1.466(3) . ?
C24 O24 1.238(2) . ?
C24 C25 1.466(3) . ?
C25 C26 1.327(3) . ?
C31 O31 1.374(3) . ?
C31 C36 1.382(3) . ?
C31 C32 1.392(3) . ?
C32 C36 1.387(3) 3_545 ?
C36 C32 1.387(3) 3_545 ?
C41 C46 1.394(3) . ?
C41 C42 1.404(2) . ?
C41 C47 1.489(3) . ?
C42 C43 1.385(3) . ?
C43 C44 1.382(3) . ?
C44 C45 1.382(3) . ?
C45 C46 1.382(3) . ?
C47 C48 1.390(3) . ?
C47 C52 1.399(3) . ?
C48 C49 1.385(3) . ?
C49 C50 1.385(3) . ?
C50 C51 1.378(3) . ?
C51 C52 1.382(3) . ?
C61 C66 1.392(3) . ?
C61 C62 1.396(3) . ?
C61 C67 1.490(3) . ?
C62 C63 1.388(3) . ?
C63 C64 1.380(3) . ?
C64 C65 1.376(3) . ?
C65 C66 1.387(3) . ?
C67 C72 1.390(3) . ?
C67 C68 1.399(3) . ?
C68 C69 1.385(3) . ?
C69 C70 1.383(3) . ?
C70 C71 1.386(3) . ?
C71 C72 1.386(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 119.35(16) . . ?
C2 C1 C11 119.81(16) . . ?
C9 C1 C11 120.83(16) . . ?
O2 C2 C1 118.15(16) . . ?
O2 C2 C3 120.52(16) . . ?
C1 C2 C3 121.33(16) . . ?
C4 C3 C2 119.76(17) . . ?
C3 C4 C10 121.22(17) . . ?
C6 C5 C10 120.85(18) . . ?
C5 C6 C7 120.21(17) . . ?
C8 C7 C6 120.30(18) . . ?
C7 C8 C9 121.30(18) . . ?
C8 C9 C10 118.17(16) . . ?
C8 C9 C1 122.55(16) . . ?
C10 C9 C1 119.28(16) . . ?
C4 C10 C5 121.78(17) . . ?
C4 C10 C9 119.05(16) . . ?
C5 C10 C9 119.16(17) . . ?
C12 C11 C19 118.48(17) . . ?
C12 C11 C1 121.32(17) . . ?
C19 C11 C1 120.18(17) . . ?
O12 C12 C11 122.82(17) . . ?
O12 C12 C13 115.23(17) . . ?
C11 C12 C13 121.95(18) . . ?
C14 C13 C12 119.93(19) . . ?
C13 C14 C20 121.00(19) . . ?
C16 C15 C20 121.04(19) . . ?
C15 C16 C17 120.14(19) . . ?
C18 C17 C16 120.4(2) . . ?
C17 C18 C19 121.33(19) . . ?
C18 C19 C20 118.22(17) . . ?
C18 C19 C11 122.05(17) . . ?
C20 C19 C11 119.69(17) . . ?
C14 C20 C15 122.26(19) . . ?
C14 C20 C19 118.86(17) . . ?
C15 C20 C19 118.84(18) . . ?
O21 C21 C26 121.47(17) . . ?
O21 C21 C22 120.91(17) . . ?
C26 C21 C22 117.62(15) . . ?
C23 C22 C21 121.32(18) . . ?
C22 C23 C24 120.48(18) . . ?
O24 C24 C23 120.89(18) . . ?
O24 C24 C25 120.48(18) . . ?
C23 C24 C25 118.63(16) . . ?
C26 C25 C24 120.76(18) . . ?
C25 C26 C21 121.17(18) . . ?
O31 C31 C36 123.43(19) . . ?
O31 C31 C32 116.20(19) . . ?
C36 C31 C32 120.37(19) . . ?
C36 C32 C31 119.28(19) 3_545 . ?
C31 C36 C32 120.34(19) . 3_545 ?
C46 C41 C42 117.43(19) . . ?
C46 C41 C47 120.74(17) . . ?
C42 C41 C47 121.83(18) . . ?
C43 C42 C41 121.2(2) . . ?
C44 C43 C42 120.22(19) . . ?
C45 C44 C43 119.4(2) . . ?
C44 C45 C46 120.5(2) . . ?
C45 C46 C41 121.22(18) . . ?
C48 C47 C52 118.19(19) . . ?
C48 C47 C41 121.32(17) . . ?
C52 C47 C41 120.49(18) . . ?
C49 C48 C47 121.11(19) . . ?
C48 C49 C50 120.1(2) . . ?
C51 C50 C49 119.3(2) . . ?
C50 C51 C52 121.0(2) . . ?
C51 C52 C47 120.3(2) . . ?
C66 C61 C62 118.38(19) . . ?
C66 C61 C67 121.79(18) . . ?
C62 C61 C67 119.83(18) . . ?
C63 C62 C61 120.7(2) . . ?
C64 C63 C62 120.1(2) . . ?
C65 C64 C63 119.7(2) . . ?
C64 C65 C66 120.7(2) . . ?
C65 C66 C61 120.4(2) . . ?
C72 C67 C68 118.52(18) . . ?
C72 C67 C61 121.54(17) . . ?
C68 C67 C61 119.88(18) . . ?
C69 C68 C67 120.58(19) . . ?
C70 C69 C68 120.09(19) . . ?
C69 C70 C71 120.07(19) . . ?
C70 C71 C72 119.8(2) . . ?
C71 C72 C67 120.95(19) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.049