#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:33:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180342 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/11/7201121.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7201121
loop_
_publ_author_name
'Ramon, Gaëlle'
'Jacobs, Ayesha'
'Masuku, Lungile Z. N.'
'Nassimbeni, Luigi R.'
_publ_section_title
;
 Selectivity by benzopinacol
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2332
_journal_paper_doi               10.1039/b905248h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         C26H22O2.1.5(C4H9NO).0.5(C3H7NO)
_chemical_formula_sum            'C33 H38 N2 O4'
_chemical_formula_weight         533.7
_chemical_melting_point          186
_chemical_name_common
;
1,1,2,2-tetraphenylethane-1,2-diol. 1.5(N,N-
dimethylacetamide). 0.5(tetrahydrofuran)
;
_chemical_name_systematic
;
1,1,2,2-tetraphenylethane-1,2-diol.
1.5(N,N-dimethylacetamide).
0.5(tetrahydrofuran)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.91(3)
_cell_angle_beta                 102.08(3)
_cell_angle_gamma                104.66(3)
_cell_formula_units_Z            4
_cell_length_a                   9.4758(19)
_cell_length_b                   17.394(4)
_cell_length_c                   18.878(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2919.3(13)
_computing_cell_refinement       'Collect (Nonius (2000)'
_computing_data_collection       'Collect (Nonius (2000)'
_computing_data_reduction        'Collect (Nonius (2000)'
_computing_molecular_graphics    'WebLab ViewerPro (1997)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20474
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plates
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         10628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1184P)²+1.4368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1997
_reflns_number_gt                7917
_reflns_number_total             10628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905248h.txt
_cod_data_source_block           c:\x-seed\struct~1\tped3\tped3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2919.4(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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) . . ?
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) . ?
