# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Gaelle Ramon'
_publ_contact_author_email       GAELLER@CPUT.AC.ZA

_publ_section_title              
;
Selectivity by Benzopinacol
;
loop_
_publ_author_name
'Gaelle Ramon'
'Ayesha Jacobs'
'Lungile Z.N. Masuku'
'L R Nassimbeni'

# Attachment 'TPED+THF.cif'

data_c:\x-seed\struct~1\tped4\tpedthf
_database_code_depnum_ccdc_archive 'CCDC 722317'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
1,1,2,2-tetraphenylethane-1,2-diol . 2(tetrahydrofuran)
;
_chemical_name_common            
'1,1,2,2-tetraphenylethane-1,2-diol . 2(tetrahydrofuran)'
_chemical_melting_point          206
_chemical_formula_moiety         C26H22O2.2(C4H8O)
_chemical_formula_sum            'C34 H38 O4'
_chemical_formula_weight         510.64

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   Pn

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

_cell_length_a                   9.2973(19)
_cell_length_b                   18.077(4)
_cell_length_c                   16.677(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.36(3)
_cell_angle_gamma                90.00
_cell_volume                     2800.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    0.078

_exptl_special_details           
;
the crystals were unstable at room temperature.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_number            10079
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.35
_reflns_number_total             10060
_reflns_number_gt                7546
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius (2000)'
_computing_cell_refinement       'Collect (Nonius (2000)'
_computing_data_reduction        'Collect (Nonius (2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'WebLab ViewerPro (1997)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0571P)²+0.4161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.4(9)
_refine_ls_number_reflns         10060
_refine_ls_number_parameters     689
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
O1Y O 0.26144(18) 0.83575(9) 0.65807(9) 0.0344(4) Uani 1 1 d . . .
O2Y O 0.09709(18) 0.90341(9) 0.83457(9) 0.0350(4) Uani 1 1 d . . .
C7Y C 0.0728(3) 1.01257(14) 0.70040(15) 0.0368(6) Uani 1 1 d . . .
H7Y H 0.1217 1.0295 0.7481 0.044 Uiso 1 1 calc R . .
C8Y C 0.3502(2) 0.93931(12) 0.73974(14) 0.0287(5) Uani 1 1 d . . .
C1Y C 0.2180(3) 0.89243(13) 0.71196(13) 0.0295(5) Uani 1 1 d . . .
C21Y C 0.2532(2) 0.79590(13) 0.82804(13) 0.0293(5) Uani 1 1 d . . .
C3Y C 0.0337(3) 0.92074(16) 0.59924(15) 0.0400(6) Uani 1 1 d . . .
H3Y H 0.0546 0.8738 0.5769 0.048 Uiso 1 1 calc R . .
C14Y C 0.1473(3) 0.84804(13) 0.78157(14) 0.0300(5) Uani 1 1 d . . .
C26Y C 0.3899(3) 0.77721(13) 0.80485(15) 0.0356(6) Uani 1 1 d . . .
H26Y H 0.4247 0.7976 0.7568 0.043 Uiso 1 1 calc R . .
C2Y C 0.1060(3) 0.94305(14) 0.66958(14) 0.0321(6) Uani 1 1 d . . .
C13Y C 0.3889(3) 0.95655(13) 0.81906(15) 0.0351(6) Uani 1 1 d . . .
H13Y H 0.3315 0.9393 0.8610 0.042 Uiso 1 1 calc R . .
C15Y C 0.0193(3) 0.80224(15) 0.74664(13) 0.0358(6) Uani 1 1 d . . .
C6Y C -0.0299(3) 1.05700(16) 0.66272(17) 0.0444(7) Uani 1 1 d . . .
H6Y H -0.0526 1.1036 0.6852 0.053 Uiso 1 1 calc R . .
C20Y C 0.0391(3) 0.72969(16) 0.71998(16) 0.0464(7) Uani 1 1 d . . .
H20Y H 0.1324 0.7082 0.7234 0.056 Uiso 1 1 calc R . .
C22Y C 0.2068(3) 0.76356(14) 0.89795(15) 0.0397(6) Uani 1 1 d . . .
H22Y H 0.1131 0.7748 0.9153 0.048 Uiso 1 1 calc R . .
C9Y C 0.4351(3) 0.96748(16) 0.68057(16) 0.0433(6) Uani 1 1 d . . .
H9Y H 0.4090 0.9580 0.6259 0.052 Uiso 1 1 calc R . .
C16Y C -0.1171(3) 0.83276(18) 0.74072(16) 0.0462(7) Uani 1 1 d . . .
H16Y H -0.1318 0.8821 0.7582 0.055 Uiso 1 1 calc R . .
C4Y C -0.0687(3) 0.96589(18) 0.56099(16) 0.0480(7) Uani 1 1 d . . .
H4Y H -0.1175 0.9497 0.5130 0.058 Uiso 1 1 calc R . .
C5Y C -0.0995(3) 1.03407(18) 0.59260(17) 0.0499(7) Uani 1 1 d . . .
H5Y H -0.1687 1.0653 0.5661 0.060 Uiso 1 1 calc R . .
C25Y C 0.4772(3) 0.72938(14) 0.85024(16) 0.0423(6) Uani 1 1 d . . .
H25Y H 0.5709 0.7179 0.8334 0.051 Uiso 1 1 calc R . .
C10Y C 0.5570(3) 1.00913(17) 0.69903(17) 0.0497(7) Uani 1 1 d . . .
H10Y H 0.6139 1.0273 0.6573 0.060 Uiso 1 1 calc R . .
C24Y C 0.4285(3) 0.69857(15) 0.91965(17) 0.0451(7) Uani 1 1 d . . .
H24Y H 0.4883 0.6660 0.9508 0.054 Uiso 1 1 calc R . .
C11Y C 0.5956(3) 1.02421(15) 0.77759(17) 0.0451(7) Uani 1 1 d . . .
H11Y H 0.6801 1.0520 0.7906 0.054 Uiso 1 1 calc R . .
C12Y C 0.5105(3) 0.99864(14) 0.83743(16) 0.0400(6) Uani 1 1 d . . .
H12Y H 0.5354 1.0100 0.8919 0.048 Uiso 1 1 calc R . .
C23Y C 0.2930(3) 0.71540(15) 0.94322(16) 0.0479(7) Uani 1 1 d . . .
H23Y H 0.2581 0.6940 0.9907 0.057 Uiso 1 1 calc R . .
C17Y C -0.2323(3) 0.7919(2) 0.70949(18) 0.0638(10) Uani 1 1 d . . .
H17Y H -0.3257 0.8133 0.7058 0.077 Uiso 1 1 calc R . .
C19Y C -0.0754(4) 0.68913(19) 0.68888(18) 0.0620(9) Uani 1 1 d . . .
H19Y H -0.0611 0.6399 0.6710 0.074 Uiso 1 1 calc R . .
C18Y C -0.2117(4) 0.7203(2) 0.68373(19) 0.0710(11) Uani 1 1 d . . .
H18Y H -0.2910 0.6923 0.6625 0.085 Uiso 1 1 calc R . .
O2X O 0.52501(18) 0.59972(9) 0.31600(9) 0.0361(4) Uani 1 1 d . . .
O1X O 0.68291(18) 0.67496(9) 0.14087(9) 0.0363(4) Uani 1 1 d . . .
C2X C 0.7589(3) 0.56999(14) 0.22272(14) 0.0336(6) Uani 1 1 d . . .
C21X C 0.4274(3) 0.70416(13) 0.23967(15) 0.0323(6) Uani 1 1 d . . .
C8X C 0.5238(3) 0.56813(12) 0.14211(14) 0.0327(6) Uani 1 1 d . . .
C1X C 0.6316(3) 0.61699(13) 0.19065(13) 0.0305(5) Uani 1 1 d . . .
C14X C 0.5626(3) 0.65856(13) 0.26339(13) 0.0300(6) Uani 1 1 d . . .
C13X C 0.3937(3) 0.54199(14) 0.16885(16) 0.0388(6) Uani 1 1 d . . .
H13X H 0.3658 0.5545 0.2213 0.047 Uiso 1 1 calc R . .
C26X C 0.3874(3) 0.72735(14) 0.16281(16) 0.0410(6) Uani 1 1 d . . .
H26X H 0.4469 0.7160 0.1196 0.049 Uiso 1 1 calc R . .
C20X C 0.7011(3) 0.77992(14) 0.27767(15) 0.0380(6) Uani 1 1 d . . .
H20X H 0.6499 0.7972 0.2309 0.046 Uiso 1 1 calc R . .
C15X C 0.6741(2) 0.70922(13) 0.30636(14) 0.0311(5) Uani 1 1 d . . .
C16X C 0.7501(3) 0.68528(15) 0.37531(16) 0.0410(6) Uani 1 1 d . . .
H16X H 0.7346 0.6369 0.3953 0.049 Uiso 1 1 calc R . .
C19X C 0.8020(3) 0.82560(16) 0.31666(17) 0.0457(7) Uani 1 1 d . . .
H19X H 0.8209 0.8734 0.2959 0.055 Uiso 1 1 calc R . .
C3X C 0.8966(3) 0.59921(17) 0.22819(16) 0.0452(7) Uani 1 1 d . . .
H3X H 0.9127 0.6486 0.2113 0.054 Uiso 1 1 calc R . .
C10X C 0.4702(3) 0.50363(15) 0.01704(16) 0.0490(7) Uani 1 1 d . . .
H10X H 0.4975 0.4903 -0.0353 0.059 Uiso 1 1 calc R . .
C4X C 1.0122(3) 0.5565(2) 0.25837(17) 0.0583(9) Uani 1 1 d . . .
H4X H 1.1064 0.5769 0.2617 0.070 Uiso 1 1 calc R . .
C22X C 0.3381(3) 0.72441(17) 0.30095(17) 0.0512(7) Uani 1 1 d . . .
H22X H 0.3646 0.7114 0.3547 0.061 Uiso 1 1 calc R . .
C17X C 0.8483(3) 0.73166(18) 0.41491(17) 0.0503(7) Uani 1 1 d . . .
H17X H 0.8977 0.7152 0.4626 0.060 Uiso 1 1 calc R . .
C9X C 0.5610(3) 0.54744(14) 0.06478(15) 0.0414(6) Uani 1 1 d . . .
H9X H 0.6498 0.5637 0.0447 0.050 Uiso 1 1 calc R . .
C7X C 0.7387(3) 0.49709(15) 0.24838(15) 0.0418(6) Uani 1 1 d . . .
H7X H 0.6453 0.4758 0.2448 0.050 Uiso 1 1 calc R . .
C12X C 0.3033(3) 0.49800(15) 0.12052(17) 0.0460(7) Uani 1 1 d . . .
H12X H 0.2148 0.4808 0.1401 0.055 Uiso 1 1 calc R . .
C18X C 0.8749(3) 0.80128(18) 0.38586(18) 0.0491(7) Uani 1 1 d . . .
H18X H 0.9429 0.8326 0.4131 0.059 Uiso 1 1 calc R . .
C6X C 0.8539(4) 0.45586(18) 0.27898(17) 0.0579(8) Uani 1 1 d . . .
H6X H 0.8382 0.4068 0.2972 0.069 Uiso 1 1 calc R . .
C25X C 0.2610(3) 0.76709(15) 0.14826(18) 0.0488(7) Uani 1 1 d . . .
H25X H 0.2367 0.7833 0.0952 0.059 Uiso 1 1 calc R . .
C23X C 0.2118(3) 0.76306(19) 0.2854(2) 0.0640(9) Uani 1 1 d . . .
H23X H 0.1524 0.7758 0.3283 0.077 Uiso 1 1 calc R . .
C5X C 0.9891(4) 0.4847(2) 0.28330(18) 0.0628(9) Uani 1 1 d . . .
H5X H 1.0675 0.4555 0.3034 0.075 Uiso 1 1 calc R . .
C24X C 0.1716(3) 0.78326(16) 0.20822(19) 0.0522(8) Uani 1 1 d . . .
H24X H 0.0829 0.8081 0.1970 0.063 Uiso 1 1 calc R . .
C11X C 0.3420(3) 0.47932(16) 0.04424(17) 0.0478(7) Uani 1 1 d . . .
H11X H 0.2800 0.4498 0.0108 0.057 Uiso 1 1 calc R . .
O1A O 0.8756(2) 0.63524(12) 0.01270(13) 0.0621(6) Uani 1 1 d . . .
O1D O -0.1002(2) 0.86234(13) 0.94794(12) 0.0604(6) Uani 1 1 d . . .
O1B O 0.4200(3) 0.62558(13) 0.46731(11) 0.0626(6) Uani 1 1 d . . .
O1C O 0.3982(2) 0.86497(11) 0.51316(12) 0.0575(6) Uani 1 1 d . . .
C3C C 0.4350(3) 0.93307(19) 0.39570(18) 0.0561(8) Uani 1 1 d . . .
H5C H 0.4110 0.9825 0.3733 0.067 Uiso 1 1 calc R . .
H6C H 0.4455 0.8976 0.3511 0.067 Uiso 1 1 calc R . .
C4C C 0.3232(3) 0.9076(2) 0.45175(18) 0.0595(8) Uani 1 1 d . . .
H8C H 0.2746 0.9505 0.4756 0.071 Uiso 1 1 calc R . .
H7C H 0.2500 0.8768 0.4228 0.071 Uiso 1 1 calc R . .
C1C C 0.5506(4) 0.8705(2) 0.5016(2) 0.0720(11) Uani 1 1 d . . .
H1C H 0.5864 0.8252 0.4757 0.086 Uiso 1 1 calc R . .
H2C H 0.6039 0.8773 0.5537 0.086 Uiso 1 1 calc R . .
C2C C 0.5693(3) 0.93589(18) 0.44916(17) 0.0520(8) Uani 1 1 d . . .
H3C H 0.6570 0.9313 0.4178 0.062 Uiso 1 1 calc R . .
H4C H 0.5744 0.9822 0.4808 0.062 Uiso 1 1 calc R . .
C1D C -0.0649(4) 0.8527(3) 1.03079(18) 0.0821(13) Uani 1 1 d . . .
H2D H -0.0021 0.8936 1.0505 0.099 Uiso 1 1 calc R . .
H1D H -0.0125 0.8056 1.0395 0.099 Uiso 1 1 calc R . .
C3A C 1.0274(3) 0.55985(18) -0.06141(19) 0.0580(8) Uani 1 1 d . . .
H5A H 1.1123 0.5865 -0.0807 0.070 Uiso 1 1 calc R . .
H6A H 1.0467 0.5060 -0.0624 0.070 Uiso 1 1 calc R . .
C4D C -0.2505(3) 0.8564(2) 0.9344(2) 0.0637(9) Uani 1 1 d . . .
H7D H -0.2737 0.8165 0.8953 0.076 Uiso 1 1 calc R . .
H8D H -0.2907 0.9034 0.9130 0.076 Uiso 1 1 calc R . .
C1A C 0.8353(4) 0.6431(2) -0.0704(2) 0.0751(11) Uani 1 1 d . . .
H1A H 0.8751 0.6894 -0.0920 0.090 Uiso 1 1 calc R . .
H2A H 0.7292 0.6442 -0.0781 0.090 Uiso 1 1 calc R . .
C3D C -0.3114(4) 0.8389(3) 1.0140(2) 0.0958(14) Uani 1 1 d . . .
H6D H -0.3949 0.8711 1.0237 0.115 Uiso 1 1 calc R . .
H5D H -0.3432 0.7867 1.0156 0.115 Uiso 1 1 calc R . .
C1B C 0.2709(4) 0.6170(3) 0.4814(2) 0.0968(15) Uani 1 1 d . . .
H1B H 0.2469 0.5641 0.4883 0.116 Uiso 1 1 calc R . .
H2B H 0.2115 0.6370 0.4357 0.116 Uiso 1 1 calc R . .
C2D C -0.1968(4) 0.8520(3) 1.0738(2) 0.0853(12) Uani 1 1 d . . .
H4D H -0.2110 0.9000 1.1010 0.102 Uiso 1 1 calc R . .
H3D H -0.1943 0.8122 1.1147 0.102 Uiso 1 1 calc R . .
C4B C 0.4886(4) 0.6551(3) 0.5362(2) 0.0827(12) Uani 1 1 d . . .
H7B H 0.5373 0.7019 0.5228 0.099 Uiso 1 1 calc R . .
H8B H 0.5624 0.6200 0.5576 0.099 Uiso 1 1 calc R . .
C4A C 0.9921(3) 0.58498(18) 0.02139(18) 0.0558(8) Uani 1 1 d . . .
H8A H 0.9648 0.5422 0.0545 0.067 Uiso 1 1 calc R . .
H7A H 1.0765 0.6095 0.0479 0.067 Uiso 1 1 calc R . .
C3B C 0.3833(5) 0.6688(3) 0.5961(2) 0.0883(13) Uani 1 1 d . . .
H5B H 0.3918 0.7199 0.6170 0.106 Uiso 1 1 calc R . .
H6B H 0.3957 0.6337 0.6414 0.106 Uiso 1 1 calc R . .
C2A C 0.8951(5) 0.5786(2) -0.1109(2) 0.0843(12) Uani 1 1 d . . .
H3A H 0.9192 0.5910 -0.1666 0.101 Uiso 1 1 calc R . .
H4A H 0.8261 0.5369 -0.1121 0.101 Uiso 1 1 calc R . .
C2B C 0.2452(5) 0.6577(3) 0.5536(4) 0.160(3) Uani 1 1 d . . .
H4B H 0.1795 0.6297 0.5876 0.193 Uiso 1 1 calc R . .
H3B H 0.2002 0.7060 0.5402 0.193 Uiso 1 1 calc R . .
H1Y H 0.3047 0.8583 0.6138 0.055(8) Uiso 1 1 d R . .
H2Y H 0.0219 0.8838 0.8662 0.104(14) Uiso 1 1 d R . .
H1X H 0.7369 0.6494 0.1024 0.052(8) Uiso 1 1 d R . .
H2X H 0.4722 0.6215 0.3636 0.128(16) Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1Y C1Y 1.432(3) . ?
O2Y C14Y 1.427(3) . ?
C7Y C6Y 1.379(4) . ?
C7Y C2Y 1.397(4) . ?
C8Y C9Y 1.386(3) . ?
C8Y C13Y 1.392(3) . ?
C8Y C1Y 1.549(3) . ?
C1Y C2Y 1.536(3) . ?
C1Y C14Y 1.577(3) . ?
C21Y C26Y 1.386(3) . ?
C21Y C22Y 1.389(3) . ?
C21Y C14Y 1.548(3) . ?
C3Y C2Y 1.388(3) . ?
C3Y C4Y 1.389(4) . ?
C14Y C15Y 1.544(3) . ?
C26Y C25Y 1.389(4) . ?
C13Y C12Y 1.386(4) . ?
C15Y C16Y 1.383(4) . ?
C15Y C20Y 1.399(4) . ?
C6Y C5Y 1.377(4) . ?
C20Y C19Y 1.377(4) . ?
C22Y C23Y 1.386(4) . ?
C9Y C10Y 1.385(4) . ?
C16Y C17Y 1.385(4) . ?
C4Y C5Y 1.375(4) . ?
C25Y C24Y 1.378(4) . ?
C10Y C11Y 1.371(4) . ?
C24Y C23Y 1.369(4) . ?
C11Y C12Y 1.379(4) . ?
C17Y C18Y 1.381(5) . ?
C19Y C18Y 1.386(5) . ?
O2X C14X 1.431(3) . ?
O1X C1X 1.431(3) . ?
C2X C3X 1.384(4) . ?
C2X C7X 1.400(4) . ?
C2X C1X 1.535(3) . ?
C21X C26X 1.385(4) . ?
C21X C22X 1.392(4) . ?
C21X C14X 1.541(3) . ?
C8X C13X 1.389(4) . ?
C8X C9X 1.400(3) . ?
C8X C1X 1.541(3) . ?
C1X C14X 1.585(3) . ?
C14X C15X 1.538(3) . ?
C13X C12X 1.390(4) . ?
C26X C25X 1.389(4) . ?
C20X C19X 1.391(4) . ?
C20X C15X 1.391(3) . ?
C15X C16X 1.393(4) . ?
C16X C17X 1.386(4) . ?
C19X C18X 1.386(4) . ?
C3X C4X 1.399(4) . ?
C10X C11X 1.365(4) . ?
C10X C9X 1.385(4) . ?
C4X C5X 1.383(5) . ?
C22X C23X 1.382(4) . ?
C17X C18X 1.375(4) . ?
C7X C6X 1.385(4) . ?
C12X C11X 1.378(4) . ?
C6X C5X 1.360(5) . ?
C25X C24X 1.358(4) . ?
C23X C24X 1.375(4) . ?
O1A C4A 1.416(3) . ?
O1A C1A 1.427(4) . ?
O1D C4D 1.411(4) . ?
O1D C1D 1.418(4) . ?
O1B C4B 1.397(4) . ?
O1B C1B 1.423(4) . ?
O1C C4C 1.438(4) . ?
O1C C1C 1.441(4) . ?
C3C C4C 1.499(4) . ?
C3C C2C 1.505(4) . ?
C1C C2C 1.485(4) . ?
C1D C2D 1.446(5) . ?
C3A C2A 1.492(5) . ?
C3A C4A 1.503(4) . ?
C4D C3D 1.497(5) . ?
C1A C2A 1.468(5) . ?
C3D C2D 1.449(5) . ?
C1B C2B 1.441(6) . ?
C4B C3B 1.448(5) . ?
C3B C2B 1.454(7) . ?

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
C6Y C7Y C2Y 121.0(3) . . ?
C9Y C8Y C13Y 117.5(2) . . ?
C9Y C8Y C1Y 117.2(2) . . ?
C13Y C8Y C1Y 125.3(2) . . ?
O1Y C1Y C2Y 109.93(18) . . ?
O1Y C1Y C8Y 109.76(18) . . ?
C2Y C1Y C8Y 109.05(19) . . ?
O1Y C1Y C14Y 103.58(18) . . ?
C2Y C1Y C14Y 110.31(19) . . ?
C8Y C1Y C14Y 114.07(19) . . ?
C26Y C21Y C22Y 116.9(2) . . ?
C26Y C21Y C14Y 125.5(2) . . ?
C22Y C21Y C14Y 117.6(2) . . ?
C2Y C3Y C4Y 121.1(3) . . ?
O2Y C14Y C15Y 110.07(19) . . ?
O2Y C14Y C21Y 109.55(18) . . ?
C15Y C14Y C21Y 109.07(19) . . ?
O2Y C14Y C1Y 104.83(18) . . ?
C15Y C14Y C1Y 109.45(18) . . ?
C21Y C14Y C1Y 113.78(19) . . ?
C21Y C26Y C25Y 121.5(2) . . ?
C3Y C2Y C7Y 117.8(2) . . ?
C3Y C2Y C1Y 120.7(2) . . ?
C7Y C2Y C1Y 121.5(2) . . ?
C12Y C13Y C8Y 120.6(2) . . ?
C16Y C15Y C20Y 118.9(3) . . ?
C16Y C15Y C14Y 120.2(2) . . ?
C20Y C15Y C14Y 120.9(2) . . ?
C5Y C6Y C7Y 120.3(3) . . ?
C19Y C20Y C15Y 120.6(3) . . ?
C23Y C22Y C21Y 121.9(3) . . ?
C10Y C9Y C8Y 121.8(2) . . ?
C15Y C16Y C17Y 120.5(3) . . ?
C5Y C4Y C3Y 120.0(3) . . ?
C4Y C5Y C6Y 119.8(3) . . ?
C24Y C25Y C26Y 120.3(3) . . ?
C11Y C10Y C9Y 120.0(3) . . ?
C23Y C24Y C25Y 119.3(3) . . ?
C10Y C11Y C12Y 119.3(3) . . ?
C11Y C12Y C13Y 120.7(2) . . ?
C24Y C23Y C22Y 120.1(3) . . ?
C18Y C17Y C16Y 120.2(3) . . ?
C20Y C19Y C18Y 119.9(3) . . ?
C17Y C18Y C19Y 120.0(3) . . ?
C3X C2X C7X 118.3(2) . . ?
C3X C2X C1X 120.6(2) . . ?
C7X C2X C1X 121.1(2) . . ?
C26X C21X C22X 117.0(2) . . ?
C26X C21X C14X 125.8(2) . . ?
C22X C21X C14X 117.2(2) . . ?
C13X C8X C9X 117.1(2) . . ?
C13X C8X C1X 125.7(2) . . ?
C9X C8X C1X 117.2(2) . . ?
O1X C1X C2X 109.69(19) . . ?
O1X C1X C8X 109.89(18) . . ?
C2X C1X C8X 109.97(19) . . ?
O1X C1X C14X 104.58(18) . . ?
C2X C1X C14X 109.04(19) . . ?
C8X C1X C14X 113.51(19) . . ?
O2X C14X C15X 109.50(18) . . ?
O2X C14X C21X 109.72(19) . . ?
C15X C14X C21X 109.16(19) . . ?
O2X C14X C1X 103.50(18) . . ?
C15X C14X C1X 110.65(18) . . ?
C21X C14X C1X 114.12(19) . . ?
C8X C13X C12X 121.5(2) . . ?
C21X C26X C25X 120.7(2) . . ?
C19X C20X C15X 120.8(3) . . ?
C20X C15X C16X 118.5(2) . . ?
C20X C15X C14X 120.9(2) . . ?
C16X C15X C14X 120.6(2) . . ?
C17X C16X C15X 120.5(3) . . ?
C18X C19X C20X 119.9(3) . . ?
C2X C3X C4X 120.5(3) . . ?
C11X C10X C9X 120.8(3) . . ?
C5X C4X C3X 119.9(3) . . ?
C23X C22X C21X 121.5(3) . . ?
C18X C17X C16X 120.7(3) . . ?
C10X C9X C8X 121.0(3) . . ?
C6X C7X C2X 120.5(3) . . ?
C11X C12X C13X 120.1(3) . . ?
C17X C18X C19X 119.7(3) . . ?
C5X C6X C7X 120.8(3) . . ?
C24X C25X C26X 121.4(3) . . ?
C24X C23X C22X 120.4(3) . . ?
C6X C5X C4X 119.9(3) . . ?
C25X C24X C23X 118.7(3) . . ?
C10X C11X C12X 119.5(3) . . ?
C4A O1A C1A 109.4(2) . . ?
C4D O1D C1D 109.5(2) . . ?
C4B O1B C1B 108.7(3) . . ?
C4C O1C C1C 108.5(2) . . ?
C4C C3C C2C 102.7(2) . . ?
O1C C4C C3C 106.3(2) . . ?
O1C C1C C2C 105.9(2) . . ?
C1C C2C C3C 102.0(3) . . ?
O1D C1D C2D 108.5(3) . . ?
C2A C3A C4A 103.5(3) . . ?
O1D C4D C3D 106.4(3) . . ?
O1A C1A C2A 106.2(3) . . ?
C2D C3D C4D 106.4(3) . . ?
O1B C1B C2B 106.2(3) . . ?
C1D C2D C3D 105.9(3) . . ?
O1B C4B C3B 109.5(3) . . ?
O1A C4A C3A 107.2(2) . . ?
C4B C3B C2B 104.4(3) . . ?
C1A C2A C3A 104.2(3) . . ?
C1B C2B C3B 107.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.035


# Attachment 'TPED+DMA.cif'

data_c:\x-seed\struct~1\tped1\tped1
_database_code_depnum_ccdc_archive 'CCDC 722318'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
1,1,2,2-tetraphenylethane-1,2-diol . 2(N,N-dimethylacetamide)
;
_chemical_name_common            
'1,1,2,2-tetraphenylethane-1,2-diol . 2(N,N-dimethylacetamide)'
_chemical_melting_point          186
_chemical_formula_moiety         C26H22O2.2(C4H9NO)
_chemical_formula_sum            'C32 H40 N2 O4'
_chemical_formula_weight         540.7

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'
N N 0.0061 0.0033 '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                   9.418(2)
_cell_length_b                   17.609(4)
_cell_length_c                   18.846(4)
_cell_angle_alpha                94.39(3)
_cell_angle_beta                 102.14(3)
_cell_angle_gamma                103.64(3)
_cell_volume                     2943.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.076

_exptl_special_details           
;
none
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_number            55960
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_sigmaI/netI    0.1129
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         28.15
_reflns_number_total             14197
_reflns_number_gt                6544
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius (2000)'
_computing_cell_refinement       'Collect (Nonius (2000)'
_computing_data_reduction        'Collect (Nonius (2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'WebLab ViewerPro (1997)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1192P)²+1.4088P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14197
_refine_ls_number_parameters     727
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1938
_refine_ls_R_factor_gt           0.0873
_refine_ls_wR_factor_ref         0.2709
_refine_ls_wR_factor_gt          0.2180
_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
O2Y O 0.3758(2) 0.27434(12) 0.26795(11) 0.0335(5) Uani 1 1 d . . .
O1Y O 0.2343(2) 0.25547(12) 0.43010(11) 0.0366(5) Uani 1 1 d . . .
C21Y C 0.2649(3) 0.36852(16) 0.32360(16) 0.0301(7) Uani 1 1 d . . .
C15Y C 0.4968(3) 0.33540(17) 0.39236(16) 0.0311(7) Uani 1 1 d . . .
C3Y C 0.4229(4) 0.15825(18) 0.43902(18) 0.0361(7) Uani 1 1 d . . .
H3Y H 0.4248 0.1942 0.4797 0.043 Uiso 1 1 calc R . .
C2Y C 0.3408(3) 0.16389(16) 0.36995(16) 0.0297(7) Uani 1 1 d . . .
C14Y C 0.3472(3) 0.30260(17) 0.33527(16) 0.0287(7) Uani 1 1 d . . .
C8Y C 0.0959(3) 0.19044(17) 0.30825(18) 0.0348(7) Uani 1 1 d . . .
C7Y C 0.3435(4) 0.11139(17) 0.31146(18) 0.0358(7) Uani 1 1 d . . .
H7Y H 0.2888 0.1139 0.2636 0.043 Uiso 1 1 calc R . .
C22Y C 0.3234(4) 0.42937(18) 0.28619(18) 0.0388(8) Uani 1 1 d . . .
H22Y H 0.4078 0.4273 0.2667 0.047 Uiso 1 1 calc R . .
C1Y C 0.2515(3) 0.22704(17) 0.36038(16) 0.0301(7) Uani 1 1 d . . .
C26Y C 0.1413(4) 0.37448(18) 0.35057(18) 0.0384(8) Uani 1 1 d . . .
H26Y H 0.0978 0.3339 0.3759 0.046 Uiso 1 1 calc R . .
C4Y C 0.5020(4) 0.10120(19) 0.44972(19) 0.0411(8) Uani 1 1 d . . .
H4Y H 0.5548 0.0975 0.4977 0.049 Uiso 1 1 calc R . .
C20Y C 0.5109(4) 0.38952(18) 0.45285(17) 0.0380(8) Uani 1 1 d . . .
H20Y H 0.4262 0.4076 0.4587 0.046 Uiso 1 1 calc R . .
C6Y C 0.4253(4) 0.05520(19) 0.3222(2) 0.0420(8) Uani 1 1 d . . .
H6Y H 0.4266 0.0202 0.2815 0.050 Uiso 1 1 calc R . .
C16Y C 0.6242(4) 0.31086(19) 0.38518(19) 0.0392(8) Uani 1 1 d . . .
H16Y H 0.6182 0.2740 0.3444 0.047 Uiso 1 1 calc R . .
C5Y C 0.5046(4) 0.04984(19) 0.3914(2) 0.0439(9) Uani 1 1 d . . .
H5Y H 0.5600 0.0113 0.3986 0.053 Uiso 1 1 calc R . .
C23Y C 0.2610(4) 0.49256(19) 0.27694(19) 0.0452(9) Uani 1 1 d . . .
H23Y H 0.3029 0.5329 0.2510 0.054 Uiso 1 1 calc R . .
C13Y C 0.0685(4) 0.1834(2) 0.2322(2) 0.0451(9) Uani 1 1 d . . .
H13Y H 0.1473 0.2054 0.2097 0.054 Uiso 1 1 calc R . .
C17Y C 0.7598(4) 0.3396(2) 0.4368(2) 0.0495(9) Uani 1 1 d . . .
H17Y H 0.8458 0.3227 0.4310 0.059 Uiso 1 1 calc R . .
C25Y C 0.0796(4) 0.43825(19) 0.34137(19) 0.0425(8) Uani 1 1 d . . .
H25Y H -0.0049 0.4408 0.3606 0.051 Uiso 1 1 calc R . .
C19Y C 0.6456(4) 0.4177(2) 0.5046(2) 0.0494(9) Uani 1 1 d . . .
H19Y H 0.6523 0.4543 0.5457 0.059 Uiso 1 1 calc R . .
C24Y C 0.1395(4) 0.49796(19) 0.30469(18) 0.0421(8) Uani 1 1 d . . .
H24Y H 0.0977 0.5418 0.2987 0.050 Uiso 1 1 calc R . .
C9Y C -0.0250(4) 0.1589(2) 0.3379(2) 0.0528(10) Uani 1 1 d . . .
H9Y H -0.0112 0.1639 0.3896 0.063 Uiso 1 1 calc R . .
C18Y C 0.7697(4) 0.3927(2) 0.4967(2) 0.0563(10) Uani 1 1 d . . .
H18Y H 0.8621 0.4119 0.5324 0.068 Uiso 1 1 calc R . .
C10Y C -0.1650(4) 0.1202(3) 0.2939(3) 0.0746(15) Uani 1 1 d . . .
H10Y H -0.2450 0.0982 0.3157 0.089 Uiso 1 1 calc R . .
C12Y C -0.0729(5) 0.1447(2) 0.1888(2) 0.0611(11) Uani 1 1 d . . .
H12Y H -0.0892 0.1399 0.1370 0.073 Uiso 1 1 calc R . .
C11Y C -0.1886(5) 0.1135(2) 0.2197(3) 0.0733(15) Uani 1 1 d . . .
H11Y H -0.2848 0.0872 0.1897 0.088 Uiso 1 1 calc R . .
O1X O 0.0422(3) 0.67109(12) 0.17086(13) 0.0500(7) Uani 1 1 d D . .
C2X C 0.2614(4) 0.77961(17) 0.22333(18) 0.0398(8) Uani 1 1 d . . .
O2X O 0.2015(4) 0.81533(14) 0.06382(15) 0.0749(10) Uani 1 1 d D . .
C20X C -0.0369(4) 0.60747(17) 0.02417(18) 0.0394(8) Uani 1 1 d . . .
H20X H 0.0150 0.5818 0.0596 0.047 Uiso 1 1 calc R . .
C8X C 0.0146(4) 0.80350(18) 0.15977(18) 0.0437(9) Uani 1 1 d . . .
C9X C 0.0677(4) 0.88265(19) 0.19074(19) 0.0441(8) Uani 1 1 d . . .
H9X H 0.1716 0.9037 0.2130 0.053 Uiso 1 1 calc R . .
C3X C 0.2608(4) 0.75306(19) 0.29151(18) 0.0432(8) Uani 1 1 d . . .
H3X H 0.1756 0.7149 0.2973 0.052 Uiso 1 1 calc R . .
C1X C 0.1191(4) 0.74784(17) 0.16066(17) 0.0429(9) Uani 1 1 d . . .
C10X C -0.0307(4) 0.9309(2) 0.1892(2) 0.0519(9) Uani 1 1 d . . .
H10X H 0.0067 0.9845 0.2106 0.062 Uiso 1 1 calc R . .
C15X C 0.0159(5) 0.68870(18) 0.02461(18) 0.0484(10) Uani 1 1 d . . .
C19X C -0.1638(4) 0.56380(19) -0.02715(18) 0.0406(8) Uani 1 1 d . . .
H19X H -0.1989 0.5088 -0.0259 0.049 Uiso 1 1 calc R . .
C7X C 0.3894(4) 0.83482(19) 0.2176(2) 0.0469(9) Uani 1 1 d . . .
H7X H 0.3935 0.8534 0.1719 0.056 Uiso 1 1 calc R . .
C6X C 0.5116(4) 0.8636(2) 0.2769(2) 0.0479(9) Uani 1 1 d . . .
H6X H 0.5976 0.9014 0.2714 0.057 Uiso 1 1 calc R . .
C4X C 0.3832(4) 0.7818(2) 0.3507(2) 0.0470(9) Uani 1 1 d . . .
H4X H 0.3805 0.7629 0.3964 0.056 Uiso 1 1 calc R . .
C13X C -0.1378(5) 0.7755(2) 0.1277(2) 0.0547(10) Uani 1 1 d . . .
H13X H -0.1764 0.7219 0.1063 0.066 Uiso 1 1 calc R . .
C18X C -0.2395(5) 0.5993(2) -0.07985(19) 0.0520(10) Uani 1 1 d . . .
H18X H -0.3273 0.5693 -0.1145 0.062 Uiso 1 1 calc R . .
C14X C 0.1545(5) 0.73693(19) 0.08220(19) 0.0555(11) Uani 1 1 d . . .
C16X C -0.0599(6) 0.7228(2) -0.0298(2) 0.0716(14) Uani 1 1 d . . .
H16X H -0.0249 0.7776 -0.0318 0.086 Uiso 1 1 calc R . .
C21X C 0.2823(5) 0.6974(2) 0.0801(2) 0.0614(12) Uani 1 1 d . . .
C5X C 0.5084(4) 0.8372(2) 0.3443(2) 0.0487(9) Uani 1 1 d . . .
H5X H 0.5912 0.8570 0.3853 0.058 Uiso 1 1 calc R . .
C26X C 0.3300(6) 0.6500(2) 0.1303(3) 0.0736(15) Uani 1 1 d . . .
H26X H 0.2853 0.6421 0.1708 0.088 Uiso 1 1 calc R . .
C22X C 0.3480(5) 0.7047(4) 0.0202(2) 0.0930(19) Uani 1 1 d . . .
H22X H 0.3160 0.7360 -0.0157 0.112 Uiso 1 1 calc R . .
C11X C -0.1808(5) 0.9017(2) 0.1571(2) 0.0597(11) Uani 1 1 d . . .
H11X H -0.2471 0.9350 0.1560 0.072 Uiso 1 1 calc R . .
C17X C -0.1863(6) 0.6786(2) -0.0817(2) 0.0690(13) Uani 1 1 d . . .
H17X H -0.2362 0.7035 -0.1186 0.083 Uiso 1 1 calc R . .
C12X C -0.2353(5) 0.8237(3) 0.1262(2) 0.0674(12) Uani 1 1 d . . .
H12X H -0.3392 0.8031 0.1040 0.081 Uiso 1 1 calc R . .
C25X C 0.4431(6) 0.6135(2) 0.1222(3) 0.0831(16) Uani 1 1 d . . .
H25X H 0.4767 0.5824 0.1578 0.100 Uiso 1 1 calc R . .
C23X C 0.4596(6) 0.6672(5) 0.0120(3) 0.122(3) Uani 1 1 d . . .
H23X H 0.5029 0.6730 -0.0291 0.147 Uiso 1 1 calc R . .
C24X C 0.5061(6) 0.6223(3) 0.0630(4) 0.097(2) Uani 1 1 d . . .
H24X H 0.5825 0.5970 0.0577 0.116 Uiso 1 1 calc R . .
O1E O 0.5752(3) 0.37374(14) 0.20829(14) 0.0507(6) Uani 1 1 d . . .
O1A O -0.0888(3) 0.64482(14) 0.28508(14) 0.0509(6) Uani 1 1 d . . .
N1A N -0.2664(3) 0.61261(18) 0.34753(17) 0.0492(8) Uani 1 1 d . . .
C1A C -0.1932(4) 0.6609(2) 0.30827(18) 0.0430(8) Uani 1 1 d . . .
C3A C -0.3832(5) 0.6308(3) 0.3815(3) 0.0709(12) Uani 1 1 d . . .
H6A H -0.3362 0.6616 0.4298 0.106 Uiso 1 1 calc R . .
H5A H -0.4523 0.5816 0.3869 0.106 Uiso 1 1 calc R . .
H4A H -0.4390 0.6614 0.3505 0.106 Uiso 1 1 calc R . .
C2A C -0.2408(6) 0.7345(2) 0.2921(2) 0.0655(12) Uani 1 1 d . . .
H1A H -0.1638 0.7696 0.2735 0.098 Uiso 1 1 calc R . .
H3A H -0.2533 0.7613 0.3371 0.098 Uiso 1 1 calc R . .
H2A H -0.3364 0.7207 0.2552 0.098 Uiso 1 1 calc R . .
C4A C -0.2204(5) 0.5416(2) 0.3649(3) 0.0673(12) Uani 1 1 d . . .
H9A H -0.1457 0.5341 0.3377 0.101 Uiso 1 1 calc R . .
H7A H -0.3081 0.4960 0.3512 0.101 Uiso 1 1 calc R . .
H8A H -0.1762 0.5469 0.4176 0.101 Uiso 1 1 calc R . .
C1E C 0.6915(4) 0.3660(2) 0.19287(19) 0.0497(9) Uani 1 1 d . . .
N1E N 0.7740(4) 0.4229(3) 0.16465(19) 0.0878(14) Uani 1 1 d . . .
C2E C 0.7419(7) 0.2922(3) 0.2052(3) 0.102(2) Uani 1 1 d . . .
H2E H 0.8414 0.3058 0.2389 0.154 Uiso 1 1 calc R . .
H3E H 0.7473 0.2660 0.1583 0.154 Uiso 1 1 calc R . .
H1E H 0.6700 0.2566 0.2262 0.154 Uiso 1 1 calc R . .
C4E C 0.7157(9) 0.4925(3) 0.1489(3) 0.136(3) Uani 1 1 d . . .
H8E H 0.6579 0.4841 0.0979 0.203 Uiso 1 1 calc R . .
H7E H 0.8001 0.5395 0.1565 0.203 Uiso 1 1 calc R . .
H9E H 0.6507 0.4999 0.1817 0.203 Uiso 1 1 calc R . .
C3E C 0.9082(6) 0.4161(6) 0.1411(3) 0.197(5) Uani 1 1 d . . .
H4E H 0.9498 0.3767 0.1664 0.295 Uiso 1 1 calc R . .
H5E H 0.9830 0.4672 0.1529 0.295 Uiso 1 1 calc R . .
H6E H 0.8824 0.3997 0.0881 0.295 Uiso 1 1 calc R . .
O1D O 0.1542(3) 0.15117(15) 0.52506(14) 0.0514(6) Uani 1 1 d . . .
N1D N -0.0131(4) 0.0879(2) 0.58210(19) 0.0691(10) Uani 1 1 d . . .
C1D C 0.0361(5) 0.1450(2) 0.5480(2) 0.0626(11) Uani 1 1 d . . .
C4D C 0.0780(5) 0.0288(2) 0.5961(2) 0.0610(11) Uani 1 1 d . . .
H9D H 0.1530 0.0359 0.5665 0.092 Uiso 1 1 calc R . .
H7D H 0.0115 -0.0246 0.5829 0.092 Uiso 1 1 calc R . .
H8D H 0.1291 0.0366 0.6481 0.092 Uiso 1 1 calc R . .
C2D C -0.0576(5) 0.2059(2) 0.5370(2) 0.0648(11) Uani 1 1 d . . .
H1D H -0.0022 0.2513 0.5182 0.097 Uiso 1 1 calc R . .
H3D H -0.0766 0.2234 0.5839 0.097 Uiso 1 1 calc R . .
H2D H -0.1536 0.1817 0.5018 0.097 Uiso 1 1 calc R . .
C3D C -0.1523(5) 0.0740(3) 0.6074(3) 0.0737(13) Uani 1 1 d . . .
H5D H -0.1546 0.1221 0.6366 0.111 Uiso 1 1 calc R . .
H6D H -0.1570 0.0310 0.6376 0.111 Uiso 1 1 calc R . .
H4D H -0.2386 0.0597 0.5651 0.111 Uiso 1 1 calc R . .
H2Y H 0.4517 0.3101 0.2573 0.059(11) Uiso 1 1 d R . .
H1Y H 0.1989 0.2081 0.4556 0.085(14) Uiso 1 1 d R . .
O1C O 0.9593(7) 0.9171(3) 0.0024(3) 0.0670(16) Uiso 0.529(4) 1 d P . 2
C1C C 0.8870(8) 0.9626(4) -0.0227(4) 0.0509(18) Uiso 0.529(4) 1 d P . 2
C3B C 0.6812(6) 0.9848(3) -0.1093(3) 0.0746(13) Uiso 1 1 d . . .
N1C N 0.7498(7) 0.9376(3) -0.0651(3) 0.0538(16) Uiso 0.529(4) 1 d P . 2
C2B C 0.6323(9) 0.8385(5) -0.0830(4) 0.139(3) Uiso 1 1 d . . .
O1B O 0.4113(9) 0.8732(5) -0.0255(5) 0.101(3) Uiso 0.471(4) 1 d P . 1
C1B C 0.5236(13) 0.8863(6) -0.0583(6) 0.080(3) Uiso 0.471(4) 1 d P . 1
N1B N 0.5720(9) 0.9574(5) -0.0708(4) 0.073(2) Uiso 0.471(4) 1 d P . 1
C4B C 0.5189(13) 1.0232(7) -0.0409(6) 0.089(3) Uiso 0.471(4) 1 d P . 1
C2C C 0.9521(13) 1.0511(6) -0.0020(6) 0.081(3) Uiso 0.529(4) 1 d P . 2
H1X H 0.009(6) 0.676(3) 0.2145(19) 0.12(2) Uiso 1 1 d D . .
H2X H 0.249(10) 0.805(6) 0.026(4) 0.26(5) Uiso 1 1 d D . .


_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
O2Y C14Y 1.428(3) . ?
O1Y C1Y 1.425(4) . ?
C21Y C26Y 1.387(4) . ?
C21Y C22Y 1.396(4) . ?
C21Y C14Y 1.546(4) . ?
C15Y C20Y 1.391(4) . ?
C15Y C16Y 1.396(4) . ?
C15Y C14Y 1.536(4) . ?
C3Y C4Y 1.388(4) . ?
C3Y C2Y 1.391(4) . ?
C2Y C7Y 1.392(4) . ?
C2Y C1Y 1.544(4) . ?
C14Y C1Y 1.587(4) . ?
C8Y C9Y 1.391(5) . ?
C8Y C13Y 1.392(5) . ?
C8Y C1Y 1.542(4) . ?
C7Y C6Y 1.392(4) . ?
C22Y C23Y 1.381(4) . ?
C26Y C25Y 1.387(4) . ?
C4Y C5Y 1.377(5) . ?
C20Y C19Y 1.384(5) . ?
C6Y C5Y 1.382(5) . ?
C16Y C17Y 1.389(5) . ?
C23Y C24Y 1.375(5) . ?
C13Y C12Y 1.392(5) . ?
C17Y C18Y 1.382(6) . ?
C25Y C24Y 1.377(5) . ?
C19Y C18Y 1.374(5) . ?
C9Y C10Y 1.386(6) . ?
C10Y C11Y 1.359(7) . ?
C12Y C11Y 1.365(6) . ?
O1X C1X 1.423(4) . ?
C2X C7X 1.389(5) . ?
C2X C3X 1.401(5) . ?
C2X C1X 1.543(5) . ?
O2X C14X 1.439(4) . ?
C20X C19X 1.386(5) . ?
C20X C15X 1.398(4) . ?
C8X C13X 1.387(5) . ?
C8X C9X 1.399(5) . ?
C8X C1X 1.543(5) . ?
C9X C10X 1.395(5) . ?
C3X C4X 1.388(5) . ?
C1X C14X 1.590(5) . ?
C10X C11X 1.371(5) . ?
C15X C16X 1.382(5) . ?
C15X C14X 1.530(5) . ?
C19X C18X 1.375(5) . ?
C7X C6X 1.388(5) . ?
C6X C5X 1.389(5) . ?
C4X C5X 1.375(5) . ?
C13X C12X 1.387(6) . ?
C18X C17X 1.375(6) . ?
C14X C21X 1.532(6) . ?
C16X C17X 1.392(6) . ?
C21X C26X 1.382(6) . ?
C21X C22X 1.398(6) . ?
C26X C25X 1.395(6) . ?
C22X C23X 1.395(9) . ?
C11X C12X 1.381(6) . ?
C25X C24X 1.372(7) . ?
C23X C24X 1.357(9) . ?
O1E C1E 1.225(4) . ?
O1A C1A 1.237(4) . ?
N1A C1A 1.334(4) . ?
N1A C4A 1.455(5) . ?
N1A C3A 1.468(5) . ?
C1A C2A 1.500(5) . ?
C1E N1E 1.334(5) . ?
C1E C2E 1.503(6) . ?
N1E C3E 1.452(7) . ?
N1E C4E 1.482(8) . ?
O1D C1D 1.260(5) . ?
N1D C1D 1.283(5) . ?
N1D C3D 1.462(5) . ?
N1D C4D 1.502(5) . ?
C1D C2D 1.541(6) . ?
O1C C2C 0.890(10) 2_775 ?
O1C C1C 1.229(8) . ?
C1C N1C 1.320(9) . ?
C1C C2C 1.522(12) . ?
C1C C2C 1.570(12) 2_775 ?
C3B N1C 1.391(7) . ?
C3B N1B 1.396(9) . ?
N1C C2B 1.797(10) . ?
C2B C1B 1.587(12) . ?
O1B C1B 1.318(12) . ?
C1B N1B 1.284(12) . ?
N1B C4B 1.485(13) . ?
C4B C4B 1.86(2) 2_675 ?
C2C O1C 0.890(10) 2_775 ?
C2C C1C 1.570(12) 2_775 ?

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
C26Y C21Y C22Y 116.9(3) . . ?
C26Y C21Y C14Y 125.2(3) . . ?
C22Y C21Y C14Y 117.8(3) . . ?
C20Y C15Y C16Y 117.6(3) . . ?
C20Y C15Y C14Y 122.0(3) . . ?
C16Y C15Y C14Y 120.4(3) . . ?
C4Y C3Y C2Y 121.3(3) . . ?
C3Y C2Y C7Y 117.6(3) . . ?
C3Y C2Y C1Y 119.9(3) . . ?
C7Y C2Y C1Y 122.5(3) . . ?
O2Y C14Y C15Y 109.5(2) . . ?
O2Y C14Y C21Y 110.2(2) . . ?
C15Y C14Y C21Y 109.3(2) . . ?
O2Y C14Y C1Y 104.9(2) . . ?
C15Y C14Y C1Y 109.5(2) . . ?
C21Y C14Y C1Y 113.4(2) . . ?
C9Y C8Y C13Y 116.8(3) . . ?
C9Y C8Y C1Y 118.8(3) . . ?
C13Y C8Y C1Y 124.3(3) . . ?
C2Y C7Y C6Y 120.9(3) . . ?
C23Y C22Y C21Y 121.3(3) . . ?
O1Y C1Y C8Y 110.1(2) . . ?
O1Y C1Y C2Y 109.1(2) . . ?
C8Y C1Y C2Y 109.5(2) . . ?
O1Y C1Y C14Y 103.8(2) . . ?
C8Y C1Y C14Y 114.1(2) . . ?
C2Y C1Y C14Y 110.1(2) . . ?
C25Y C26Y C21Y 121.5(3) . . ?
C5Y C4Y C3Y 120.5(3) . . ?
C19Y C20Y C15Y 121.5(3) . . ?
C5Y C6Y C7Y 120.6(3) . . ?
C17Y C16Y C15Y 120.9(3) . . ?
C4Y C5Y C6Y 119.0(3) . . ?
C24Y C23Y C22Y 121.1(3) . . ?
C8Y C13Y C12Y 120.8(4) . . ?
C18Y C17Y C16Y 120.1(3) . . ?
C24Y C25Y C26Y 120.8(3) . . ?
C18Y C19Y C20Y 120.1(4) . . ?
C23Y C24Y C25Y 118.4(3) . . ?
C10Y C9Y C8Y 121.6(4) . . ?
C19Y C18Y C17Y 119.8(3) . . ?
C11Y C10Y C9Y 120.4(4) . . ?
C11Y C12Y C13Y 120.8(4) . . ?
C10Y C11Y C12Y 119.5(4) . . ?
C7X C2X C3X 117.2(3) . . ?
C7X C2X C1X 124.5(3) . . ?
C3X C2X C1X 118.3(3) . . ?
C19X C20X C15X 121.1(3) . . ?
C13X C8X C9X 117.7(3) . . ?
C13X C8X C1X 120.1(3) . . ?
C9X C8X C1X 122.2(3) . . ?
C10X C9X C8X 120.4(3) . . ?
C4X C3X C2X 120.9(3) . . ?
O1X C1X C8X 109.7(3) . . ?
O1X C1X C2X 109.6(3) . . ?
C8X C1X C2X 109.9(3) . . ?
O1X C1X C14X 104.9(2) . . ?
C8X C1X C14X 109.2(3) . . ?
C2X C1X C14X 113.4(3) . . ?
C11X C10X C9X 120.7(4) . . ?
C16X C15X C20X 117.3(4) . . ?
C16X C15X C14X 121.8(3) . . ?
C20X C15X C14X 120.9(3) . . ?
C18X C19X C20X 120.7(3) . . ?
C6X C7X C2X 121.8(3) . . ?
C7X C6X C5X 120.2(3) . . ?
C5X C4X C3X 121.1(3) . . ?
C12X C13X C8X 121.6(4) . . ?
C17X C18X C19X 119.1(4) . . ?
O2X C14X C15X 110.3(3) . . ?
O2X C14X C21X 107.4(3) . . ?
C15X C14X C21X 107.5(3) . . ?
O2X C14X C1X 105.7(3) . . ?
C15X C14X C1X 111.7(3) . . ?
C21X C14X C1X 114.2(3) . . ?
C15X C16X C17X 121.4(3) . . ?
C26X C21X C22X 117.3(5) . . ?
C26X C21X C14X 124.8(3) . . ?
C22X C21X C14X 117.7(5) . . ?
C4X C5X C6X 118.8(4) . . ?
C21X C26X C25X 120.7(4) . . ?
C23X C22X C21X 121.5(6) . . ?
C10X C11X C12X 119.6(4) . . ?
C18X C17X C16X 120.4(3) . . ?
C11X C12X C13X 119.9(4) . . ?
C24X C25X C26X 120.5(6) . . ?
C24X C23X C22X 119.7(5) . . ?
C23X C24X C25X 120.2(6) . . ?
C1A N1A C4A 119.8(3) . . ?
C1A N1A C3A 123.4(3) . . ?
C4A N1A C3A 116.5(3) . . ?
O1A C1A N1A 120.5(3) . . ?
O1A C1A C2A 120.7(3) . . ?
N1A C1A C2A 118.9(3) . . ?
O1E C1E N1E 120.2(4) . . ?
O1E C1E C2E 120.3(4) . . ?
N1E C1E C2E 119.4(4) . . ?
C1E N1E C3E 123.4(6) . . ?
C1E N1E C4E 117.9(4) . . ?
C3E N1E C4E 118.4(6) . . ?
C1D N1D C3D 125.7(4) . . ?
C1D N1D C4D 117.5(4) . . ?
C3D N1D C4D 116.7(3) . . ?
O1D C1D N1D 122.1(4) . . ?
O1D C1D C2D 122.0(4) . . ?
N1D C1D C2D 115.9(4) . . ?
C2C O1C C1C 94.3(9) 2_775 . ?
O1C C1C N1C 122.4(7) . . ?
O1C C1C C2C 119.8(7) . . ?
N1C C1C C2C 117.7(7) . . ?
O1C C1C C2C 34.4(4) . 2_775 ?
N1C C1C C2C 148.0(7) . 2_775 ?
C2C C1C C2C 90.5(7) . 2_775 ?
N1C C3B N1B 79.0(5) . . ?
C1C N1C C3B 123.3(6) . . ?
C1C N1C C2B 126.9(5) . . ?
C3B N1C C2B 109.5(5) . . ?
C1B C2B N1C 78.4(6) . . ?
N1B C1B O1B 116.5(10) . . ?
N1B C1B C2B 106.1(9) . . ?
O1B C1B C2B 137.2(9) . . ?
C1B N1B C3B 127.3(8) . . ?
C1B N1B C4B 121.7(9) . . ?
C3B N1B C4B 111.0(7) . . ?
N1B C4B C4B 94.2(9) . 2_675 ?
O1C C2C C1C 132.2(11) 2_775 . ?
O1C C2C C1C 51.3(7) 2_775 2_775 ?
C1C C2C C1C 89.5(7) . 2_775 ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        28.15
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.061

# Attachment 'TPED+DMA+DMF.cif'

data_c:\x-seed\struct~1\tped3\tped3
_database_code_depnum_ccdc_archive 'CCDC 722319'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
1,1,2,2-tetraphenylethane-1,2-diol.
1.5(N,N-dimethylacetamide).
0.5(tetrahydrofuran)
;
_chemical_name_common            
;
1,1,2,2-tetraphenylethane-1,2-diol. 1.5(N,N-
dimethylacetamide). 0.5(tetrahydrofuran)
;
_chemical_melting_point          186
_chemical_formula_moiety         C26H22O2.1.5(C4H9NO).0.5(C3H7NO)
_chemical_formula_sum            'C33 H38 N2 O4'
_chemical_formula_weight         533.7

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'
N N 0.0061 0.0033 '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                   9.4758(19)
_cell_length_b                   17.394(4)
_cell_length_c                   18.878(4)
_cell_angle_alpha                93.91(3)
_cell_angle_beta                 102.08(3)
_cell_angle_gamma                104.66(3)
_cell_volume                     2919.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)

_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    0.078

_exptl_special_details           
;
none
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_number            20474
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         25.34
_reflns_number_total             10628
_reflns_number_gt                7917
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius (2000)'
_computing_cell_refinement       'Collect (Nonius (2000)'
_computing_data_reduction        'Collect (Nonius (2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'WebLab ViewerPro (1997)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1184P)²+1.4368P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10628
_refine_ls_number_parameters     765
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1997
_refine_ls_wR_factor_gt          0.1807
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_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
O1Y O 0.26851(16) 0.24460(9) 0.07022(8) 0.0351(4) Uani 1 1 d . . .
H1Y H 0.3157 0.2833 0.0525 0.042 Uiso 1 1 calc R . .
O2Y O 0.12755(16) 0.22256(9) 0.23177(8) 0.0350(3) Uani 1 1 d . . .
H2Y H 0.0734 0.1843 0.2472 0.042 Uiso 1 1 calc R . .
C15Y C 0.0062(2) 0.16174(12) 0.10740(11) 0.0313(5) Uani 1 1 d . . .
C7Y C 0.1597(2) 0.38708(13) 0.19061(13) 0.0376(5) Uani 1 1 d . . .
H7Y H 0.2144 0.3839 0.2381 0.045 Uiso 1 1 calc R . .
C21Y C 0.2364(2) 0.12837(12) 0.17585(11) 0.0309(5) Uani 1 1 d . . .
C2Y C 0.1635(2) 0.33609(12) 0.13145(12) 0.0311(5) Uani 1 1 d . . .
C3Y C 0.0826(2) 0.34290(13) 0.06280(12) 0.0372(5) Uani 1 1 d . . .
H3Y H 0.0823 0.3082 0.0217 0.045 Uiso 1 1 calc R . .
C20Y C -0.0074(2) 0.10900(13) 0.04599(12) 0.0370(5) Uani 1 1 d . . .
H20Y H 0.0770 0.0916 0.0397 0.044 Uiso 1 1 calc R . .
C8Y C 0.4074(2) 0.30977(12) 0.19232(12) 0.0342(5) Uani 1 1 d . . .
C26Y C 0.3617(3) 0.12452(14) 0.15002(13) 0.0392(5) Uani 1 1 d . . .
H26Y H 0.4059 0.1665 0.1252 0.047 Uiso 1 1 calc R . .
C14Y C 0.1554(2) 0.19470(12) 0.16474(11) 0.0289(4) Uani 1 1 d . . .
C16Y C -0.1198(2) 0.18593(14) 0.11524(13) 0.0391(5) Uani 1 1 d . . .
H16Y H -0.1134 0.2222 0.1565 0.047 Uiso 1 1 calc R . .
C1Y C 0.2518(2) 0.27215(12) 0.13977(11) 0.0301(4) Uani 1 1 d . . .
C22Y C 0.1761(3) 0.06569(14) 0.21233(13) 0.0407(5) Uani 1 1 d . . .
H22Y H 0.0909 0.0666 0.2312 0.049 Uiso 1 1 calc R . .
C23Y C 0.2385(3) 0.00205(15) 0.22153(14) 0.0484(6) Uani 1 1 d . . .
H23Y H 0.1950 -0.0401 0.2464 0.058 Uiso 1 1 calc R . .
C6Y C 0.0770(3) 0.44257(14) 0.18108(15) 0.0459(6) Uani 1 1 d . . .
H6Y H 0.0742 0.4764 0.2222 0.055 Uiso 1 1 calc R . .
C17Y C -0.2542(3) 0.15754(16) 0.06333(15) 0.0488(6) Uani 1 1 d . . .
H17Y H -0.3395 0.1738 0.0699 0.059 Uiso 1 1 calc R . .
C24Y C 0.3622(3) -0.00130(15) 0.19541(13) 0.0447(6) Uani 1 1 d . . .
H24Y H 0.4041 -0.0452 0.2018 0.054 Uiso 1 1 calc R . .
C25Y C 0.4236(3) 0.06048(15) 0.15980(14) 0.0444(6) Uani 1 1 d . . .
H25Y H 0.5094 0.0594 0.1417 0.053 Uiso 1 1 calc R . .
C5Y C -0.0017(3) 0.44901(15) 0.11199(15) 0.0475(6) Uani 1 1 d . . .
H5Y H -0.0578 0.4873 0.1054 0.057 Uiso 1 1 calc R . .
C13Y C 0.4355(3) 0.31452(16) 0.26775(14) 0.0481(6) Uani 1 1 d . . .
H13Y H 0.3570 0.2902 0.2899 0.058 Uiso 1 1 calc R . .
C19Y C -0.1417(3) 0.08129(15) -0.00625(13) 0.0464(6) Uani 1 1 d . . .
H19Y H -0.1485 0.0454 -0.0479 0.056 Uiso 1 1 calc R . .
C4Y C 0.0024(3) 0.39935(15) 0.05326(15) 0.0453(6) Uani 1 1 d . . .
H4Y H -0.0501 0.4037 0.0056 0.054 Uiso 1 1 calc R . .
C18Y C -0.2657(3) 0.10591(17) 0.00228(15) 0.0521(7) Uani 1 1 d . . .
H18Y H -0.3578 0.0875 -0.0335 0.062 Uiso 1 1 calc R . .
C9Y C 0.5275(3) 0.34453(17) 0.16307(16) 0.0529(7) Uani 1 1 d . . .
H9Y H 0.5134 0.3416 0.1115 0.063 Uiso 1 1 calc R . .
C10Y C 0.6679(3) 0.3835(2) 0.2074(2) 0.0703(9) Uani 1 1 d . . .
H10Y H 0.7482 0.4066 0.1859 0.084 Uiso 1 1 calc R . .
C12Y C 0.5764(3) 0.35417(18) 0.31179(16) 0.0592(7) Uani 1 1 d . . .
H12Y H 0.5923 0.3570 0.3634 0.071 Uiso 1 1 calc R . .
C11Y C 0.6914(3) 0.38881(17) 0.28169(19) 0.0629(8) Uani 1 1 d . . .
H11Y H 0.7870 0.4164 0.3119 0.076 Uiso 1 1 calc R . .
O1X O 0.44129(18) 0.83011(8) 0.32740(8) 0.0386(4) Uani 1 1 d . . .
H1X H 0.4681 0.8286 0.2878 0.046 Uiso 1 1 calc R . .
O2X O 0.2733(2) 0.68209(10) 0.43207(10) 0.0536(5) Uani 1 1 d . . .
H2X H 0.2527 0.6845 0.4732 0.064 Uiso 1 1 calc R . .
C2X C 0.2236(2) 0.71902(13) 0.27386(12) 0.0359(5) Uani 1 1 d . . .
C22X C 0.1424(3) 0.79808(18) 0.47870(13) 0.0518(7) Uani 1 1 d . . .
H22X H 0.1733 0.7665 0.5149 0.062 Uiso 1 1 calc R . .
C15X C 0.4705(2) 0.80746(14) 0.47275(12) 0.0381(5) Uani 1 1 d . . .
C21X C 0.2056(2) 0.80443(14) 0.41807(12) 0.0376(5) Uani 1 1 d . . .
C1X C 0.3646(2) 0.75174(12) 0.33714(12) 0.0346(5) Uani 1 1 d . . .
C20X C 0.5281(2) 0.89000(14) 0.47646(12) 0.0378(5) Uani 1 1 d . . .
H20X H 0.4772 0.9184 0.4434 0.045 Uiso 1 1 calc R . .
C8X C 0.4691(3) 0.69665(13) 0.33848(12) 0.0383(5) Uani 1 1 d . . .
C14X C 0.3278(3) 0.76114(13) 0.41512(12) 0.0377(5) Uani 1 1 d . . .
C19X C 0.6579(3) 0.93172(17) 0.52719(13) 0.0454(6) Uani 1 1 d . . .
H19X H 0.6959 0.9879 0.5278 0.055 Uiso 1 1 calc R . .
C13X C 0.4164(3) 0.61517(14) 0.31462(14) 0.0465(6) Uani 1 1 d . . .
H13X H 0.3115 0.5916 0.2974 0.056 Uiso 1 1 calc R . .
C26X C 0.1592(3) 0.85180(15) 0.36696(14) 0.0458(6) Uani 1 1 d . . .
H26X H 0.2018 0.8581 0.3257 0.055 Uiso 1 1 calc R . .
C16X C 0.5462(3) 0.76847(18) 0.52342(15) 0.0551(7) Uani 1 1 d . . .
H16X H 0.5096 0.7123 0.5230 0.066 Uiso 1 1 calc R . .
C3X C 0.2271(3) 0.74611(15) 0.20634(13) 0.0432(5) Uani 1 1 d . . .
H3X H 0.3139 0.7848 0.2011 0.052 Uiso 1 1 calc R . .
C7X C 0.0940(3) 0.66259(14) 0.27927(14) 0.0439(6) Uani 1 1 d . . .
H7X H 0.0878 0.6431 0.3247 0.053 Uiso 1 1 calc R . .
C4X C 0.1062(3) 0.71766(17) 0.14652(14) 0.0513(6) Uani 1 1 d . . .
H4X H 0.1111 0.7371 0.1010 0.062 Uiso 1 1 calc R . .
C6X C -0.0262(3) 0.63439(15) 0.21910(15) 0.0494(6) Uani 1 1 d . . .
H6X H -0.1136 0.5958 0.2239 0.059 Uiso 1 1 calc R . .
C18X C 0.7318(3) 0.8925(2) 0.57652(14) 0.0541(7) Uani 1 1 d . . .
H18X H 0.8209 0.9210 0.6113 0.065 Uiso 1 1 calc R . .
C9X C 0.6236(3) 0.72846(16) 0.36454(17) 0.0571(7) Uani 1 1 d . . .
H9X H 0.6632 0.7840 0.3818 0.069 Uiso 1 1 calc R . .
C24X C -0.0123(3) 0.88289(18) 0.43519(17) 0.0577(8) Uani 1 1 d . . .
H24X H -0.0870 0.9090 0.4404 0.069 Uiso 1 1 calc R . .
C12X C 0.5132(3) 0.56722(16) 0.31530(17) 0.0583(7) Uani 1 1 d . . .
H12X H 0.4742 0.5116 0.2982 0.070 Uiso 1 1 calc R . .
C5X C -0.0208(3) 0.66145(16) 0.15265(15) 0.0498(6) Uani 1 1 d . . .
H5X H -0.1033 0.6417 0.1117 0.060 Uiso 1 1 calc R . .
C23X C 0.0349(3) 0.8374(2) 0.48671(16) 0.0634(9) Uani 1 1 d . . .
H23X H -0.0063 0.8327 0.5285 0.076 Uiso 1 1 calc R . .
C17X C 0.6758(3) 0.8119(2) 0.57489(15) 0.0646(8) Uani 1 1 d . . .
H17X H 0.7259 0.7846 0.6095 0.078 Uiso 1 1 calc R . .
C25X C 0.0507(3) 0.89014(16) 0.37562(16) 0.0533(6) Uani 1 1 d . . .
H25X H 0.0194 0.9220 0.3398 0.064 Uiso 1 1 calc R . .
C11X C 0.6653(3) 0.59976(18) 0.3405(2) 0.0704(9) Uani 1 1 d . . .
H11X H 0.7318 0.5671 0.3406 0.085 Uiso 1 1 calc R . .
C10X C 0.7202(3) 0.68038(19) 0.3657(2) 0.0755(10) Uani 1 1 d . . .
H10X H 0.8251 0.7032 0.3839 0.091 Uiso 1 1 calc R . .
O1D O 0.35478(19) 0.35131(11) -0.02299(10) 0.0525(5) Uani 1 1 d . . .
N1D N 0.5210(4) 0.4078(3) -0.0854(2) 0.0499(15) Uani 0.749(13) 1 d P A 1
C1D C 0.4681(4) 0.3510(3) -0.04744(18) 0.0392(15) Uani 0.749(13) 1 d P A 1
O1A O 0.5829(2) 0.85401(11) 0.21522(10) 0.0548(5) Uani 1 1 d . . .
N1A N 0.7597(2) 0.88248(14) 0.15152(12) 0.0494(5) Uani 1 1 d . . .
C1A C 0.6872(3) 0.83767(14) 0.19345(13) 0.0416(5) Uani 1 1 d . . .
O1F O -0.07012(19) 0.12216(11) 0.29350(10) 0.0542(5) Uani 1 1 d . . .
C1F C -0.1819(3) 0.13807(17) 0.30725(14) 0.0487(6) Uani 1 1 d . . .
N1F N -0.2783(2) 0.0865(2) 0.33392(12) 0.0709(8) Uani 1 1 d . . .
C2D C 0.5589(4) 0.2898(2) -0.03481(19) 0.0723(9) Uani 1 1 d . . .
C4D C 0.4336(4) 0.46956(19) -0.0983(2) 0.0787(10) Uani 1 1 d . . .
C3D C 0.6582(4) 0.4163(3) -0.1116(2) 0.0958(14) Uani 1 1 d . . .
C4A C 0.7167(4) 0.9538(2) 0.1302(2) 0.0912(13) Uani 1 1 d . . .
H9A H 0.6525 0.9673 0.1608 0.137 Uiso 1 1 calc R . .
H7A H 0.6617 0.9435 0.0788 0.137 Uiso 1 1 calc R . .
H8A H 0.8069 0.9986 0.1365 0.137 Uiso 1 1 calc R . .
C3A C 0.8750(4) 0.8624(3) 0.1199(2) 0.0891(12) Uani 1 1 d . . .
H4A H 0.9292 0.8327 0.1527 0.134 Uiso 1 1 calc R . .
H6A H 0.9454 0.9117 0.1129 0.134 Uiso 1 1 calc R . .
H5A H 0.8283 0.8292 0.0726 0.134 Uiso 1 1 calc R . .
C2A C 0.7351(5) 0.7646(2) 0.2073(2) 0.0920(11) Uani 1 1 d . . .
H2A H 0.8329 0.7790 0.2423 0.138 Uiso 1 1 calc R . .
H3A H 0.7431 0.7381 0.1614 0.138 Uiso 1 1 calc R . .
H1A H 0.6610 0.7281 0.2275 0.138 Uiso 1 1 calc R . .
C4F C -0.2474(6) 0.0114(2) 0.3504(2) 0.1149(18) Uani 1 1 d . . .
H9F H -0.1624 0.0053 0.3307 0.172 Uiso 1 1 calc R . .
H7F H -0.3361 -0.0331 0.3282 0.172 Uiso 1 1 calc R . .
H8F H -0.2228 0.0113 0.4035 0.172 Uiso 1 1 calc R . .
C2F C -0.2144(7) 0.2149(3) 0.2963(2) 0.1165(18) Uani 1 1 d . . .
H1F H -0.1277 0.2521 0.2851 0.175 Uiso 1 1 calc R . .
H3F H -0.2351 0.2373 0.3408 0.175 Uiso 1 1 calc R . .
H2F H -0.3022 0.2068 0.2556 0.175 Uiso 1 1 calc R . .
C3F C -0.4088(4) 0.1063(5) 0.3532(2) 0.178(4) Uani 1 1 d . . .
H5F H -0.3777 0.1609 0.3790 0.266 Uiso 1 1 calc R . .
H6F H -0.4495 0.0685 0.3848 0.266 Uiso 1 1 calc R . .
H4F H -0.4859 0.1028 0.3085 0.266 Uiso 1 1 calc R . .
N1E N 0.5604(13) 0.3707(7) -0.0663(6) 0.041(4) Uani 0.251(13) 1 d P A 2
C1E C 0.4375(12) 0.3967(7) -0.0576(5) 0.033(4) Uani 0.251(13) 1 d P A 2
O1C O -0.3964(9) 0.4370(4) 0.5087(4) 0.141(3) Uani 0.560(6) 1 d P B 2
N1C N -0.2188(17) 0.5545(6) 0.5517(5) 0.138(4) Uani 0.560(6) 1 d P B 2
C1C C -0.345(2) 0.5084(7) 0.5198(6) 0.198(8) Uani 0.560(6) 1 d P B 2
H1C H -0.4153 0.5364 0.5001 0.238 Uiso 0.560(6) 1 calc PR B 2
O1B O 0.1002(9) 0.6278(5) 0.5357(4) 0.113(3) Uani 0.440(6) 1 d P B 1
C3B C -0.1084(12) 0.5166(7) 0.5925(7) 0.250(5) Uani 1 1 d . . .
N1B N -0.1129(12) 0.5864(7) 0.5667(7) 0.099(3) Uani 0.440(6) 1 d P B 1
C2B C -0.187(2) 0.6329(7) 0.5778(8) 0.310(8) Uani 1 1 d . . .
C1B C -0.0228(17) 0.6153(11) 0.5333(9) 0.181(8) Uani 0.440(6) 1 d P B 1
H1B H -0.0712 0.6335 0.4910 0.217 Uiso 0.440(6) 1 calc PR B 1


_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
O1Y C1Y 1.421(2) . ?
O2Y C14Y 1.424(2) . ?
C15Y C20Y 1.391(3) . ?
C15Y C16Y 1.394(3) . ?
C15Y C14Y 1.538(3) . ?
C7Y C6Y 1.388(3) . ?
C7Y C2Y 1.390(3) . ?
C21Y C26Y 1.389(3) . ?
C21Y C22Y 1.393(3) . ?
C21Y C14Y 1.542(3) . ?
C2Y C3Y 1.390(3) . ?
C2Y C1Y 1.550(3) . ?
C3Y C4Y 1.385(3) . ?
C20Y C19Y 1.386(3) . ?
C8Y C13Y 1.386(3) . ?
C8Y C9Y 1.388(3) . ?
C8Y C1Y 1.549(3) . ?
C26Y C25Y 1.390(3) . ?
C14Y C1Y 1.586(3) . ?
C16Y C17Y 1.385(3) . ?
C22Y C23Y 1.386(3) . ?
C23Y C24Y 1.375(4) . ?
C6Y C5Y 1.387(4) . ?
C17Y C18Y 1.380(4) . ?
C24Y C25Y 1.375(4) . ?
C5Y C4Y 1.372(4) . ?
C13Y C12Y 1.393(4) . ?
C19Y C18Y 1.384(4) . ?
C9Y C10Y 1.389(4) . ?
C10Y C11Y 1.366(5) . ?
C12Y C11Y 1.359(4) . ?
O1X C1X 1.417(3) . ?
O2X C14X 1.425(3) . ?
C2X C7X 1.392(3) . ?
C2X C3X 1.393(3) . ?
C2X C1X 1.546(3) . ?
C22X C23X 1.390(4) . ?
C22X C21X 1.397(3) . ?
C15X C20X 1.392(3) . ?
C15X C16X 1.391(3) . ?
C15X C14X 1.541(3) . ?
C21X C26X 1.385(4) . ?
C21X C14X 1.541(3) . ?
C1X C8X 1.540(3) . ?
C1X C14X 1.589(3) . ?
C20X C19X 1.384(3) . ?
C8X C13X 1.386(3) . ?
C8X C9X 1.394(4) . ?
C19X C18X 1.371(4) . ?
C13X C12X 1.386(4) . ?
C26X C25X 1.389(4) . ?
C16X C17X 1.398(4) . ?
C3X C4X 1.389(4) . ?
C7X C6X 1.389(4) . ?
C4X C5X 1.377(4) . ?
C6X C5X 1.376(4) . ?
C18X C17X 1.363(5) . ?
C9X C10X 1.386(4) . ?
C24X C23X 1.369(5) . ?
C24X C25X 1.378(4) . ?
C12X C11X 1.373(4) . ?
C11X C10X 1.378(4) . ?
O1D C1D 1.256(4) . ?
O1D C1E 1.279(11) . ?
N1D C1D 1.317(8) . ?
N1D C3D 1.463(5) . ?
N1D C4D 1.517(7) . ?
C1D C2D 1.530(6) . ?
O1A C1A 1.234(3) . ?
N1A C1A 1.321(3) . ?
N1A C3A 1.454(4) . ?
N1A C4A 1.458(4) . ?
C1A C2A 1.476(4) . ?
O1F C1F 1.232(3) . ?
C1F N1F 1.316(4) . ?
C1F C2F 1.465(5) . ?
N1F C4F 1.449(6) . ?
N1F C3F 1.472(4) . ?
C2D N1E 1.562(14) . ?
C4D C1E 1.531(13) . ?
C3D N1E 1.507(11) . ?
N1E C1E 1.39(2) . ?
O1C C1C 1.200(12) . ?
N1C C1C 1.259(17) . ?
N1C C2B 1.354(13) . ?
N1C C3B 1.484(13) . ?
O1B C1B 1.120(15) . ?
C3B N1B 1.346(13) . ?
N1B C2B 1.235(15) . ?
N1B C1B 1.197(14) . ?
C2B C1B 2.00(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
C20Y C15Y C16Y 118.0(2) . . ?
C20Y C15Y C14Y 121.93(19) . . ?
C16Y C15Y C14Y 120.07(19) . . ?
C6Y C7Y C2Y 120.8(2) . . ?
C26Y C21Y C22Y 117.2(2) . . ?
C26Y C21Y C14Y 125.20(18) . . ?
C22Y C21Y C14Y 117.51(18) . . ?
C7Y C2Y C3Y 117.8(2) . . ?
C7Y C2Y C1Y 122.52(19) . . ?
C3Y C2Y C1Y 119.63(19) . . ?
C4Y C3Y C2Y 121.3(2) . . ?
C19Y C20Y C15Y 121.4(2) . . ?
C13Y C8Y C9Y 116.6(2) . . ?
C13Y C8Y C1Y 124.7(2) . . ?
C9Y C8Y C1Y 118.6(2) . . ?
C21Y C26Y C25Y 121.3(2) . . ?
O2Y C14Y C15Y 109.75(16) . . ?
O2Y C14Y C21Y 110.44(16) . . ?
C15Y C14Y C21Y 109.54(17) . . ?
O2Y C14Y C1Y 104.75(16) . . ?
C15Y C14Y C1Y 108.91(16) . . ?
C21Y C14Y C1Y 113.32(16) . . ?
C17Y C16Y C15Y 120.5(2) . . ?
O1Y C1Y C8Y 110.38(16) . . ?
O1Y C1Y C2Y 109.53(16) . . ?
C8Y C1Y C2Y 109.08(16) . . ?
O1Y C1Y C14Y 104.04(16) . . ?
C8Y C1Y C14Y 113.84(16) . . ?
C2Y C1Y C14Y 109.85(16) . . ?
C23Y C22Y C21Y 120.9(2) . . ?
C24Y C23Y C22Y 121.3(2) . . ?
C5Y C6Y C7Y 120.5(2) . . ?
C18Y C17Y C16Y 120.9(2) . . ?
C25Y C24Y C23Y 118.4(2) . . ?
C24Y C25Y C26Y 120.8(2) . . ?
C4Y C5Y C6Y 119.1(2) . . ?
C8Y C13Y C12Y 121.4(2) . . ?
C18Y C19Y C20Y 120.0(2) . . ?
C5Y C4Y C3Y 120.5(2) . . ?
C17Y C18Y C19Y 119.3(2) . . ?
C8Y C9Y C10Y 121.5(3) . . ?
C11Y C10Y C9Y 120.6(3) . . ?
C11Y C12Y C13Y 120.7(3) . . ?
C12Y C11Y C10Y 119.1(3) . . ?
C7X C2X C3X 117.5(2) . . ?
C7X C2X C1X 124.3(2) . . ?
C3X C2X C1X 118.2(2) . . ?
C23X C22X C21X 120.8(3) . . ?
C20X C15X C16X 117.4(2) . . ?
C20X C15X C14X 121.3(2) . . ?
C16X C15X C14X 121.3(2) . . ?
C26X C21X C22X 117.9(2) . . ?
C26X C21X C14X 124.9(2) . . ?
C22X C21X C14X 117.1(2) . . ?
O1X C1X C8X 109.73(17) . . ?
O1X C1X C2X 109.38(17) . . ?
C8X C1X C2X 109.92(17) . . ?
O1X C1X C14X 104.99(16) . . ?
C8X C1X C14X 109.01(18) . . ?
C2X C1X C14X 113.68(18) . . ?
C19X C20X C15X 121.6(2) . . ?
C13X C8X C9X 117.3(2) . . ?
C13X C8X C1X 122.8(2) . . ?
C9X C8X C1X 119.9(2) . . ?
O2X C14X C21X 107.28(18) . . ?
O2X C14X C15X 110.55(18) . . ?
C21X C14X C15X 107.95(18) . . ?
O2X C14X C1X 106.49(18) . . ?
C21X C14X C1X 114.29(18) . . ?
C15X C14X C1X 110.23(17) . . ?
C18X C19X C20X 120.4(3) . . ?
C8X C13X C12X 121.6(2) . . ?
C21X C26X C25X 120.4(2) . . ?
C15X C16X C17X 120.1(3) . . ?
C4X C3X C2X 121.3(2) . . ?
C6X C7X C2X 120.8(2) . . ?
C5X C4X C3X 120.5(3) . . ?
C5X C6X C7X 121.0(2) . . ?
C17X C18X C19X 119.1(3) . . ?
C10X C9X C8X 121.1(2) . . ?
C23X C24X C25X 118.7(3) . . ?
C11X C12X C13X 120.3(2) . . ?
C4X C5X C6X 118.9(2) . . ?
C24X C23X C22X 120.8(3) . . ?
C18X C17X C16X 121.4(3) . . ?
C24X C25X C26X 121.3(3) . . ?
C12X C11X C10X 119.3(3) . . ?
C11X C10X C9X 120.5(3) . . ?
C1D O1D C1E 43.1(5) . . ?
C1D N1D C3D 124.6(6) . . ?
C1D N1D C4D 115.5(4) . . ?
C3D N1D C4D 119.7(4) . . ?
O1D C1D N1D 120.3(6) . . ?
O1D C1D C2D 125.2(4) . . ?
N1D C1D C2D 114.5(4) . . ?
C1A N1A C3A 124.1(3) . . ?
C1A N1A C4A 119.6(2) . . ?
C3A N1A C4A 116.2(3) . . ?
O1A C1A N1A 122.1(2) . . ?
O1A C1A C2A 123.6(3) . . ?
N1A C1A C2A 114.2(3) . . ?
O1F C1F N1F 121.2(3) . . ?
O1F C1F C2F 122.7(3) . . ?
N1F C1F C2F 116.1(3) . . ?
C1F N1F C4F 118.8(3) . . ?
C1F N1F C3F 121.5(4) . . ?
C4F N1F C3F 119.5(4) . . ?
C1D C2D N1E 37.8(4) . . ?
N1D C4D C1E 39.3(4) . . ?
N1D C3D N1E 34.6(4) . . ?
C1E N1E C3D 117.2(13) . . ?
C1E N1E C2D 111.4(9) . . ?
C3D N1E C2D 130.7(9) . . ?
O1D C1E N1E 113.1(13) . . ?
O1D C1E C4D 137.7(10) . . ?
N1E C1E C4D 109.0(10) . . ?
C1C N1C C2B 127.1(15) . . ?
C1C N1C C3B 116.5(10) . . ?
C2B N1C C3B 111.2(11) . . ?
O1C C1C N1C 134.2(14) . . ?
N1B C3B N1C 40.4(6) . . ?
C2B N1B C1B 110.5(14) . . ?
C2B N1B C3B 130.3(11) . . ?
C1B N1B C3B 118.8(14) . . ?
N1B C2B N1C 44.5(6) . . ?
N1B C2B C1B 34.1(8) . . ?
N1C C2B C1B 70.5(11) . . ?
O1B C1B N1B 140.5(18) . . ?
O1B C1B C2B 149.1(16) . . ?
N1B C1B C2B 35.4(8) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.057

