#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:33:12 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180342 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/11/7201120.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_7201120
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         C26H22O2.2(C4H9NO)
_chemical_formula_sum            'C32 H40 N2 O4'
_chemical_formula_weight         540.7
_chemical_melting_point          186
_chemical_name_common
'1,1,2,2-tetraphenylethane-1,2-diol . 2(N,N-dimethylacetamide)'
_chemical_name_systematic
;
1,1,2,2-tetraphenylethane-1,2-diol . 2(N,N-dimethylacetamide)
;
_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                94.39(3)
_cell_angle_beta                 102.14(3)
_cell_angle_gamma                103.64(3)
_cell_formula_units_Z            4
_cell_length_a                   9.418(2)
_cell_length_b                   17.609(4)
_cell_length_c                   18.846(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2943.1(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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0938
_diffrn_reflns_av_sigmaI/netI    0.1129
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55960
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plates
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         14197
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1938
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1192P)²+1.4088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2709
_reflns_number_gt                6544
_reflns_number_total             14197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905248h.txt
_cod_data_source_block           c:\x-seed\struct~1\tped1\tped1
_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        2943.0(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201120
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
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 . .
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
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 ?
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 ?
