#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:40:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180150 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/47/7104759.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_7104759
loop_
_publ_author_name
'Shukla, Ruchi'
'Lindeman, Sergey V'
'Rathore, Rajendra'
_publ_section_title
;
 Terphenyl crowns: a new family of receptors containing ethereal
 canopies that direct potassium cation onto benzenoid platforms for
 cation-pi interactions.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5600
_journal_page_last               5602
_journal_paper_doi               10.1039/b912796h
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C26 H28 O5'
_chemical_formula_weight         420.48
_chemical_name_systematic
;
?
;
_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                111.253(2)
_cell_angle_beta                 98.337(2)
_cell_angle_gamma                93.101(2)
_cell_formula_units_Z            8
_cell_length_a                   8.8435(5)
_cell_length_b                   19.9062(10)
_cell_length_c                   26.7874(14)
_cell_measurement_reflns_used    7955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61
_cell_measurement_theta_min      4
_cell_volume                     4319.3(4)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_reduction        'SADABS-2004/1 (Bruker, 2005)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)'
_computing_structure_solution    'XM/SHELXD v6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35410
_diffrn_reflns_theta_full        66.51
_diffrn_reflns_theta_max         61.51
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.8135
_exptl_absorpt_correction_T_min  0.6726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS. Program for empirical absorption correction of
area-detector data. University of Goetingen. Germany.
Sheldrick, G. M. 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         12685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0628P)²+2.6727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                12613
_reflns_number_total             12685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912796h.txt
_cod_data_source_block           raj4b
_cod_database_code               7104759
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
O1A O 0.77318(19) 0.17609(9) 0.42213(7) 0.0184(4) Uani 1 1 d . . .
O2A O 0.7952(2) 0.15918(9) 0.30857(7) 0.0245(4) Uani 1 1 d . . .
O3A O 0.7817(2) 0.01447(9) 0.22727(7) 0.0222(4) Uani 1 1 d . . .
O4A O 0.9475(2) -0.11165(10) 0.20346(8) 0.0266(4) Uani 1 1 d . . .
O5A O 1.0459(2) -0.13740(9) 0.30339(7) 0.0249(4) Uani 1 1 d . . .
C1A C 0.7128(3) 0.22313(13) 0.39698(10) 0.0188(5) Uani 1 1 d . . .
H1AA H 0.7157 0.2726 0.4246 0.023 Uiso 1 1 calc R . .
H1AB H 0.6047 0.2051 0.3789 0.023 Uiso 1 1 calc R . .
C2A C 0.8111(3) 0.22466(13) 0.35548(11) 0.0215(6) Uani 1 1 d . . .
H2AA H 0.7849 0.2647 0.3434 0.026 Uiso 1 1 calc R . .
H2AB H 0.9203 0.2358 0.3736 0.026 Uiso 1 1 calc R . .
C3A C 0.8745(3) 0.10198(14) 0.31722(11) 0.0234(6) Uani 1 1 d . . .
H3AA H 0.8078 0.0742 0.3314 0.028 Uiso 1 1 calc R . .
H3AB H 0.9689 0.1234 0.3448 0.028 Uiso 1 1 calc R . .
C4A C 0.9170(3) 0.05163(14) 0.26562(11) 0.0246(6) Uani 1 1 d . . .
H4AA H 0.9786 0.0796 0.2501 0.030 Uiso 1 1 calc R . .
H4AB H 0.9805 0.0160 0.2735 0.030 Uiso 1 1 calc R . .
C5A C 0.8104(3) -0.03036(13) 0.17478(10) 0.0227(5) Uani 1 1 d . . .
H5AA H 0.9091 -0.0110 0.1690 0.027 Uiso 1 1 calc R . .
H5AB H 0.7280 -0.0279 0.1465 0.027 Uiso 1 1 calc R . .
C6A C 0.8174(3) -0.10793(14) 0.16807(11) 0.0255(6) Uani 1 1 d . . .
H6AA H 0.7232 -0.1270 0.1768 0.031 Uiso 1 1 calc R . .
H6AB H 0.8247 -0.1376 0.1300 0.031 Uiso 1 1 calc R . .
C7A C 0.9591(3) -0.18162(14) 0.20574(11) 0.0254(6) Uani 1 1 d . . .
H7AA H 0.9805 -0.2159 0.1708 0.030 Uiso 1 1 calc R . .
H7AB H 0.8612 -0.2004 0.2124 0.030 Uiso 1 1 calc R . .
C8A C 1.0864(3) -0.17468(14) 0.25073(10) 0.0258(6) Uani 1 1 d . . .
H8AA H 1.1118 -0.2236 0.2478 0.031 Uiso 1 1 calc R . .
H8AB H 1.1790 -0.1477 0.2472 0.031 Uiso 1 1 calc R . .
C11A C 0.8469(3) -0.01323(13) 0.42670(10) 0.0187(5) Uani 1 1 d . . .
H11A H 0.7511 -0.0379 0.4260 0.022 Uiso 1 1 calc R . .
C12A C 0.8692(3) 0.06210(13) 0.45096(10) 0.0188(5) Uani 1 1 d . . .
C13A C 1.0128(3) 0.09750(14) 0.45228(10) 0.0211(6) Uani 1 1 d . . .
H13A H 1.0323 0.1489 0.4690 0.025 Uiso 1 1 calc R . .
C14A C 1.1256(3) 0.05737(14) 0.42921(10) 0.0215(6) Uani 1 1 d . . .
H14A H 1.2221 0.0818 0.4304 0.026 Uiso 1 1 calc R . .
C15A C 1.1010(3) -0.01724(15) 0.40465(10) 0.0230(6) Uani 1 1 d . . .
H15A H 1.1795 -0.0436 0.3887 0.028 Uiso 1 1 calc R . .
C16A C 0.9601(3) -0.05406(14) 0.40326(10) 0.0206(5) Uani 1 1 d . . .
C21A C 0.7420(3) 0.10266(13) 0.47294(10) 0.0184(5) Uani 1 1 d . . .
C22A C 0.6590(3) 0.08248(14) 0.50684(11) 0.0231(6) Uani 1 1 d . . .
H22A H 0.6890 0.0439 0.5175 0.028 Uiso 1 1 calc R . .
C23A C 0.5340(3) 0.11681(14) 0.52554(11) 0.0251(6) Uani 1 1 d . . .
H23A H 0.4804 0.1020 0.5488 0.030 Uiso 1 1 calc R . .
C24A C 0.4885(3) 0.17294(14) 0.50990(11) 0.0225(6) Uani 1 1 d . . .
H24A H 0.4037 0.1969 0.5228 0.027 Uiso 1 1 calc R . .
C25A C 0.5665(3) 0.19445(14) 0.47530(10) 0.0204(5) Uani 1 1 d . . .
H25A H 0.5344 0.2327 0.4645 0.025 Uiso 1 1 calc R . .
C26A C 0.6919(3) 0.15934(13) 0.45679(10) 0.0161(5) Uani 1 1 d . . .
C31A C 0.9225(3) -0.13479(13) 0.37685(10) 0.0188(5) Uani 1 1 d . . .
C32A C 0.8390(3) -0.17103(14) 0.40219(11) 0.0227(6) Uani 1 1 d . . .
H32A H 0.8156 -0.1446 0.4370 0.027 Uiso 1 1 calc R . .
C33A C 0.7901(3) -0.24494(14) 0.37712(11) 0.0232(6) Uani 1 1 d . . .
H33A H 0.7336 -0.2688 0.3947 0.028 Uiso 1 1 calc R . .
C34A C 0.8243(3) -0.28350(14) 0.32635(11) 0.0233(6) Uani 1 1 d . . .
H34A H 0.7889 -0.3338 0.3087 0.028 Uiso 1 1 calc R . .
C35A C 0.9105(3) -0.24902(13) 0.30091(10) 0.0199(5) Uani 1 1 d . . .
H35A H 0.9351 -0.2761 0.2664 0.024 Uiso 1 1 calc R . .
C36A C 0.9603(3) -0.17523(14) 0.32596(10) 0.0201(5) Uani 1 1 d . . .
O1B O 1.4368(2) -0.20728(12) 0.20000(7) 0.0331(5) Uani 1 1 d . . .
O2B O 1.4466(2) -0.08311(11) 0.30243(9) 0.0370(5) Uani 1 1 d . . .
O3B O 1.3125(2) 0.02854(12) 0.26816(9) 0.0372(5) Uani 1 1 d . . .
O4B O 1.2298(2) 0.09592(11) 0.18928(7) 0.0311(5) Uani 1 1 d . . .
O5B O 1.09103(19) 0.00334(9) 0.08173(7) 0.0206(4) Uani 1 1 d . . .
C1B C 1.5173(3) -0.19751(18) 0.25337(11) 0.0378(7) Uani 1 1 d . . .
H1BA H 1.6065 -0.2258 0.2501 0.045 Uiso 1 1 calc R . .
H1BB H 1.4479 -0.2153 0.2729 0.045 Uiso 1 1 calc R . .
C2B C 1.5717(3) -0.11837(18) 0.28482(11) 0.0377(7) Uani 1 1 d . . .
H2BA H 1.6518 -0.1126 0.3165 0.045 Uiso 1 1 calc R . .
H2BB H 1.6167 -0.0971 0.2613 0.045 Uiso 1 1 calc R . .
C3B C 1.4779(4) -0.00606(18) 0.33169(12) 0.0426(8) Uani 1 1 d . . .
H3BA H 1.5842 0.0054 0.3526 0.051 Uiso 1 1 calc R . .
H3BB H 1.4069 0.0094 0.3581 0.051 Uiso 1 1 calc R . .
C4B C 1.4603(4) 0.03769(18) 0.29446(15) 0.0507(9) Uani 1 1 d . . .
H4BA H 1.4916 0.0898 0.3166 0.061 Uiso 1 1 calc R . .
H4BB H 1.5291 0.0217 0.2674 0.061 Uiso 1 1 calc R . .
C5B C 1.2963(4) -0.00517(16) 0.21158(14) 0.0459(8) Uani 1 1 d . . .
H5BA H 1.1886 -0.0276 0.1968 0.055 Uiso 1 1 calc R . .
H5BB H 1.3630 -0.0448 0.2032 0.055 Uiso 1 1 calc R . .
C6B C 1.3343(3) 0.04247(15) 0.18347(11) 0.0301(6) Uani 1 1 d . . .
H6BA H 1.4406 0.0668 0.1987 0.036 Uiso 1 1 calc R . .
H6BB H 1.3295 0.0132 0.1444 0.036 Uiso 1 1 calc R . .
C7B C 1.2034(3) 0.11924(15) 0.14519(11) 0.0272(6) Uani 1 1 d . . .
H7BA H 1.2946 0.1131 0.1272 0.033 Uiso 1 1 calc R . .
H7BB H 1.1907 0.1716 0.1593 0.033 Uiso 1 1 calc R . .
C8B C 1.0639(3) 0.07849(14) 0.10390(11) 0.0219(6) Uani 1 1 d . . .
H8BA H 0.9715 0.0832 0.1213 0.026 Uiso 1 1 calc R . .
H8BB H 1.0473 0.0980 0.0746 0.026 Uiso 1 1 calc R . .
C11B C 1.1369(3) -0.19413(14) 0.07714(10) 0.0186(5) Uani 1 1 d . . .
H11B H 1.0391 -0.2155 0.0780 0.022 Uiso 1 1 calc R . .
C12B C 1.2707(3) -0.21677(14) 0.09859(10) 0.0198(5) Uani 1 1 d . . .
C13B C 1.4134(3) -0.18490(15) 0.09656(10) 0.0221(6) Uani 1 1 d . . .
H13B H 1.5055 -0.1981 0.1117 0.027 Uiso 1 1 calc R . .
C14B C 1.4208(3) -0.13429(14) 0.07257(10) 0.0229(6) Uani 1 1 d . . .
H14B H 1.5183 -0.1146 0.0700 0.028 Uiso 1 1 calc R . .
C15B C 1.2882(3) -0.11180(14) 0.05217(10) 0.0206(5) Uani 1 1 d . . .
H15B H 1.2954 -0.0762 0.0364 0.025 Uiso 1 1 calc R . .
C16B C 1.1445(3) -0.14131(13) 0.05476(10) 0.0178(5) Uani 1 1 d . . .
C21B C 1.2549(3) -0.27493(15) 0.12039(10) 0.0223(6) Uani 1 1 d . . .
C22B C 1.1504(3) -0.33611(15) 0.09136(11) 0.0240(6) Uani 1 1 d . . .
H22B H 1.0944 -0.3405 0.0571 0.029 Uiso 1 1 calc R . .
C23B C 1.1244(3) -0.39120(16) 0.11034(12) 0.0290(6) Uani 1 1 d . . .
H23B H 1.0508 -0.4321 0.0899 0.035 Uiso 1 1 calc R . .
C24B C 1.2092(3) -0.38489(16) 0.16031(12) 0.0326(7) Uani 1 1 d . . .
H24B H 1.1933 -0.4222 0.1739 0.039 Uiso 1 1 calc R . .
C25B C 1.3153(3) -0.32568(17) 0.19033(11) 0.0306(7) Uani 1 1 d . . .
H25B H 1.3723 -0.3229 0.2241 0.037 Uiso 1 1 calc R . .
C26B C 1.3400(3) -0.26975(15) 0.17171(11) 0.0258(6) Uani 1 1 d . . .
C31B C 0.9974(3) -0.11973(13) 0.03357(10) 0.0166(5) Uani 1 1 d . . .
C32B C 0.8778(3) -0.17186(14) 0.00039(11) 0.0191(5) Uani 1 1 d . . .
H32B H 0.8924 -0.2217 -0.0099 0.023 Uiso 1 1 calc R . .
C33B C 0.7379(3) -0.15331(14) -0.01810(10) 0.0229(6) Uani 1 1 d . . .
H33B H 0.6580 -0.1900 -0.0410 0.027 Uiso 1 1 calc R . .
C34B C 0.7158(3) -0.08088(14) -0.00283(11) 0.0214(5) Uani 1 1 d . . .
H34B H 0.6197 -0.0678 -0.0151 0.026 Uiso 1 1 calc R . .
C35B C 0.8313(3) -0.02759(14) 0.02992(10) 0.0207(5) Uani 1 1 d . . .
H35B H 0.8151 0.0220 0.0400 0.025 Uiso 1 1 calc R . .
C36B C 0.9714(3) -0.04624(14) 0.04832(10) 0.0187(5) Uani 1 1 d . . .
O1C O 1.28037(19) 0.66267(9) 0.41099(7) 0.0198(4) Uani 1 1 d . . .
O2C O 1.3111(2) 0.63955(11) 0.30139(8) 0.0319(4) Uani 1 1 d . . .
O3C O 1.3737(3) 0.51425(11) 0.21536(8) 0.0405(5) Uani 1 1 d . . .
O4C O 1.4128(2) 0.35673(10) 0.20748(8) 0.0302(4) Uani 1 1 d . . .
O5C O 1.4813(2) 0.32319(10) 0.30139(7) 0.0278(4) Uani 1 1 d . . .
C1C C 1.2259(3) 0.71077(13) 0.38486(11) 0.0206(5) Uani 1 1 d . . .
H1CA H 1.2322 0.7607 0.4121 0.025 Uiso 1 1 calc R . .
H1CB H 1.1174 0.6946 0.3666 0.025 Uiso 1 1 calc R . .
C2C C 1.3264(3) 0.70899(15) 0.34370(11) 0.0271(6) Uani 1 1 d . . .
H2CA H 1.2986 0.7454 0.3278 0.033 Uiso 1 1 calc R . .
H2CB H 1.4352 0.7224 0.3622 0.033 Uiso 1 1 calc R . .
C3C C 1.4289(3) 0.59649(15) 0.30764(12) 0.0300(6) Uani 1 1 d . . .
H3CA H 1.4469 0.5986 0.3455 0.036 Uiso 1 1 calc R . .
H3CB H 1.5254 0.6165 0.3009 0.036 Uiso 1 1 calc R . .
C4C C 1.3891(4) 0.51921(16) 0.26949(12) 0.0372(7) Uani 1 1 d . . .
H4CA H 1.4708 0.4902 0.2768 0.045 Uiso 1 1 calc R . .
H4CB H 1.2914 0.4992 0.2755 0.045 Uiso 1 1 calc R . .
C5C C 1.3188(3) 0.44673(15) 0.17504(10) 0.0298(6) Uani 1 1 d . . .
H5CA H 1.2949 0.4528 0.1397 0.036 Uiso 1 1 calc R . .
H5CB H 1.2213 0.4292 0.1828 0.036 Uiso 1 1 calc R . .
C6C C 1.4266(4) 0.38958(18) 0.16938(12) 0.0384(7) Uani 1 1 d . . .
H6CA H 1.4024 0.3522 0.1321 0.046 Uiso 1 1 calc R . .
H6CB H 1.5338 0.4119 0.1754 0.046 Uiso 1 1 calc R . .
C7C C 1.5375(3) 0.31798(15) 0.21653(11) 0.0284(6) Uani 1 1 d . . .
H7CA H 1.6301 0.3525 0.2371 0.034 Uiso 1 1 calc R . .
H7CB H 1.5614 0.2860 0.1812 0.034 Uiso 1 1 calc R . .
C8C C 1.4958(3) 0.27406(15) 0.24753(10) 0.0281(6) Uani 1 1 d . . .
H8CA H 1.3971 0.2432 0.2290 0.034 Uiso 1 1 calc R . .
H8CB H 1.5762 0.2422 0.2501 0.034 Uiso 1 1 calc R . .
C11C C 1.3234(3) 0.47033(14) 0.42150(10) 0.0193(5) Uani 1 1 d . . .
H11C H 1.2230 0.4502 0.4209 0.023 Uiso 1 1 calc R . .
C12C C 1.3566(3) 0.54578(14) 0.44205(10) 0.0190(5) Uani 1 1 d . . .
C13C C 1.5044(3) 0.57506(15) 0.44251(10) 0.0229(6) Uani 1 1 d . . .
H13C H 1.5304 0.6262 0.4559 0.027 Uiso 1 1 calc R . .
C14C C 1.6123(3) 0.52908(16) 0.42330(10) 0.0244(6) Uani 1 1 d . . .
H14C H 1.7129 0.5491 0.4241 0.029 Uiso 1 1 calc R . .
C15C C 1.5767(3) 0.45394(15) 0.40282(10) 0.0247(6) Uani 1 1 d . . .
H15C H 1.6524 0.4234 0.3894 0.030 Uiso 1 1 calc R . .
C16C C 1.4301(3) 0.42357(14) 0.40200(10) 0.0206(5) Uani 1 1 d . . .
C21C C 1.2330(3) 0.59137(13) 0.46197(10) 0.0184(5) Uani 1 1 d . . .
C22C C 1.1452(3) 0.57517(14) 0.49623(11) 0.0211(6) Uani 1 1 d . . .
H22C H 1.1700 0.5370 0.5082 0.025 Uiso 1 1 calc R . .
C23C C 1.0226(3) 0.61280(14) 0.51348(10) 0.0224(6) Uani 1 1 d . . .
H23C H 0.9654 0.6007 0.5371 0.027 Uiso 1 1 calc R . .
C24C C 0.9849(3) 0.66828(13) 0.49577(11) 0.0211(6) Uani 1 1 d . . .
H24C H 0.9007 0.6940 0.5070 0.025 Uiso 1 1 calc R . .
C25C C 1.0697(3) 0.68636(14) 0.46165(10) 0.0198(5) Uani 1 1 d . . .
H25C H 1.0432 0.7244 0.4497 0.024 Uiso 1 1 calc R . .
C26C C 1.1936(3) 0.64876(13) 0.44495(10) 0.0163(5) Uani 1 1 d . . .
C31C C 1.3849(3) 0.34382(14) 0.38265(10) 0.0215(6) Uani 1 1 d . . .
C32C C 1.3091(3) 0.31639(14) 0.41443(11) 0.0234(6) Uani 1 1 d . . .
H32C H 1.2940 0.3487 0.4490 0.028 Uiso 1 1 calc R . .
C33C C 1.2545(3) 0.24298(14) 0.39724(12) 0.0272(6) Uani 1 1 d . . .
H33C H 1.2028 0.2258 0.4198 0.033 Uiso 1 1 calc R . .
C34C C 1.2764(3) 0.19580(14) 0.34733(11) 0.0267(6) Uani 1 1 d . . .
H34C H 1.2392 0.1458 0.3350 0.032 Uiso 1 1 calc R . .
C35C C 1.3525(3) 0.22139(14) 0.31528(11) 0.0283(7) Uani 1 1 d . . .
H35C H 1.3675 0.1885 0.2809 0.034 Uiso 1 1 calc R . .
C36C C 1.4077(3) 0.29401(15) 0.33201(10) 0.0232(6) Uani 1 1 d . . .
O1D O 0.9984(2) 0.29864(9) 0.19552(7) 0.0226(4) Uani 1 1 d . . .
O2D O 1.0033(2) 0.42412(10) 0.29551(7) 0.0278(4) Uani 1 1 d . . .
O3D O 0.8298(2) 0.53490(10) 0.27607(8) 0.0288(4) Uani 1 1 d . . .
O4D O 0.7751(2) 0.60207(10) 0.19859(7) 0.0265(4) Uani 1 1 d . . .
O5D O 0.62010(19) 0.50422(9) 0.08482(7) 0.0198(4) Uani 1 1 d . . .
C1D C 1.0858(3) 0.31143(15) 0.24833(10) 0.0237(6) Uani 1 1 d . . .
H1DA H 1.1865 0.3390 0.2526 0.028 Uiso 1 1 calc R . .
H1DB H 1.1054 0.2643 0.2511 0.028 Uiso 1 1 calc R . .
C2D C 1.0044(3) 0.35298(14) 0.29361(10) 0.0247(6) Uani 1 1 d . . .
H2DA H 0.8976 0.3298 0.2869 0.030 Uiso 1 1 calc R . .
H2DB H 1.0583 0.3531 0.3287 0.030 Uiso 1 1 calc R . .
C3D C 0.9142(3) 0.46676(15) 0.33208(11) 0.0290(6) Uani 1 1 d . . .
H3DA H 0.9584 0.4728 0.3698 0.035 Uiso 1 1 calc R . .
H3DB H 0.8077 0.4425 0.3233 0.035 Uiso 1 1 calc R . .
C4D C 0.9135(3) 0.53935(16) 0.32730(11) 0.0311(6) Uani 1 1 d . . .
H4DA H 0.8668 0.5723 0.3570 0.037 Uiso 1 1 calc R . .
H4DB H 1.0209 0.5604 0.3317 0.037 Uiso 1 1 calc R . .
C5D C 0.9258(3) 0.53090(15) 0.23698(11) 0.0260(6) Uani 1 1 d . . .
H5DA H 0.9745 0.4853 0.2279 0.031 Uiso 1 1 calc R . .
H5DB H 1.0083 0.5722 0.2521 0.031 Uiso 1 1 calc R . .
C6D C 0.8298(3) 0.53311(14) 0.18689(11) 0.0264(6) Uani 1 1 d . . .
H6DA H 0.8920 0.5240 0.1577 0.032 Uiso 1 1 calc R . .
H6DB H 0.7415 0.4946 0.1740 0.032 Uiso 1 1 calc R . .
C7D C 0.7264(3) 0.61976(14) 0.15237(11) 0.0234(6) Uani 1 1 d . . .
H7DA H 0.8109 0.6138 0.1311 0.028 Uiso 1 1 calc R . .
H7DB H 0.7095 0.6716 0.1652 0.028 Uiso 1 1 calc R . .
C8D C 0.5823(3) 0.57564(13) 0.11492(11) 0.0234(6) Uani 1 1 d . . .
H8DA H 0.5020 0.5722 0.1363 0.028 Uiso 1 1 calc R . .
H8DB H 0.5425 0.5991 0.0896 0.028 Uiso 1 1 calc R . .
C11D C 0.6831(3) 0.30706(13) 0.07360(10) 0.0164(5) Uani 1 1 d . . .
H11D H 0.5867 0.2832 0.0732 0.020 Uiso 1 1 calc R . .
C12D C 0.8181(3) 0.28660(13) 0.09598(9) 0.0165(5) Uani 1 1 d . . .
C13D C 0.9583(3) 0.32085(14) 0.09482(10) 0.0185(5) Uani 1 1 d . . .
H13D H 1.0516 0.3085 0.1099 0.022 Uiso 1 1 calc R . .
C14D C 0.9627(3) 0.37309(14) 0.07164(10) 0.0210(5) Uani 1 1 d . . .
H14D H 1.0592 0.3945 0.0697 0.025 Uiso 1 1 calc R . .
C15D C 0.8274(3) 0.39436(13) 0.05117(10) 0.0181(5) Uani 1 1 d . . .
H15D H 0.8321 0.4314 0.0367 0.022 Uiso 1 1 calc R . .
C16D C 0.6846(3) 0.36101(13) 0.05193(10) 0.0157(5) Uani 1 1 d . . .
C21D C 0.8010(3) 0.23213(13) 0.12125(10) 0.0174(5) Uani 1 1 d . . .
C22D C 0.6887(3) 0.17289(13) 0.09693(10) 0.0174(5) Uani 1 1 d . . .
H22D H 0.6347 0.1641 0.0614 0.021 Uiso 1 1 calc R . .
C23D C 0.6518(3) 0.12602(14) 0.12228(10) 0.0206(5) Uani 1 1 d . . .
H23D H 0.5738 0.0862 0.1044 0.025 Uiso 1 1 calc R . .
C24D C 0.7308(3) 0.13815(13) 0.17446(11) 0.0223(6) Uani 1 1 d . . .
H24D H 0.7056 0.1072 0.1927 0.027 Uiso 1 1 calc R . .
C25D C 0.8453(3) 0.19520(14) 0.19925(11) 0.0227(6) Uani 1 1 d . . .
H25D H 0.8988 0.2032 0.2347 0.027 Uiso 1 1 calc R . .
C26D C 0.8849(3) 0.24164(13) 0.17365(10) 0.0173(5) Uani 1 1 d . . .
C31D C 0.5351(3) 0.38140(13) 0.03171(10) 0.0167(5) Uani 1 1 d . . .
C32D C 0.4192(3) 0.32832(14) -0.00331(11) 0.0195(5) Uani 1 1 d . . .
H32D H 0.4383 0.2789 -0.0154 0.023 Uiso 1 1 calc R . .
C33D C 0.2770(3) 0.34539(14) -0.02099(11) 0.0225(6) Uani 1 1 d . . .
H33D H 0.2002 0.3084 -0.0457 0.027 Uiso 1 1 calc R . .
C34D C 0.2485(3) 0.41714(14) -0.00217(11) 0.0214(6) Uani 1 1 d . . .
H34D H 0.1507 0.4293 -0.0138 0.026 Uiso 1 1 calc R . .
C35D C 0.3594(3) 0.47113(14) 0.03305(10) 0.0192(5) Uani 1 1 d . . .
H35D H 0.3377 0.5201 0.0458 0.023 Uiso 1 1 calc R . .
C36D C 0.5032(3) 0.45396(13) 0.04993(10) 0.0175(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
C26A O1A C1A 118.21(19) . . ?
C2A O2A C3A 114.69(19) . . ?
C4A O3A C5A 114.19(19) . . ?
C6A O4A C7A 114.3(2) . . ?
C36A O5A C8A 119.8(2) . . ?
O1A C1A C2A 107.7(2) . . ?
O1A C1A H1AA 110.2 . . ?
C2A C1A H1AA 110.2 . . ?
O1A C1A H1AB 110.2 . . ?
C2A C1A H1AB 110.2 . . ?
H1AA C1A H1AB 108.5 . . ?
O2A C2A C1A 115.2(2) . . ?
O2A C2A H2AA 108.5 . . ?
C1A C2A H2AA 108.5 . . ?
O2A C2A H2AB 108.5 . . ?
C1A C2A H2AB 108.5 . . ?
H2AA C2A H2AB 107.5 . . ?
O2A C3A C4A 111.4(2) . . ?
O2A C3A H3AA 109.3 . . ?
C4A C3A H3AA 109.3 . . ?
O2A C3A H3AB 109.3 . . ?
C4A C3A H3AB 109.3 . . ?
H3AA C3A H3AB 108.0 . . ?
O3A C4A C3A 110.1(2) . . ?
O3A C4A H4AA 109.6 . . ?
C3A C4A H4AA 109.6 . . ?
O3A C4A H4AB 109.6 . . ?
C3A C4A H4AB 109.6 . . ?
H4AA C4A H4AB 108.2 . . ?
O3A C5A C6A 113.2(2) . . ?
O3A C5A H5AA 108.9 . . ?
C6A C5A H5AA 108.9 . . ?
O3A C5A H5AB 108.9 . . ?
C6A C5A H5AB 108.9 . . ?
H5AA C5A H5AB 107.7 . . ?
O4A C6A C5A 108.3(2) . . ?
O4A C6A H6AA 110.0 . . ?
C5A C6A H6AA 110.0 . . ?
O4A C6A H6AB 110.0 . . ?
C5A C6A H6AB 110.0 . . ?
H6AA C6A H6AB 108.4 . . ?
O4A C7A C8A 108.1(2) . . ?
O4A C7A H7AA 110.1 . . ?
C8A C7A H7AA 110.1 . . ?
O4A C7A H7AB 110.1 . . ?
C8A C7A H7AB 110.1 . . ?
H7AA C7A H7AB 108.4 . . ?
O5A C8A C7A 111.7(2) . . ?
O5A C8A H8AA 109.3 . . ?
C7A C8A H8AA 109.3 . . ?
O5A C8A H8AB 109.3 . . ?
C7A C8A H8AB 109.3 . . ?
H8AA C8A H8AB 107.9 . . ?
C12A C11A C16A 122.5(2) . . ?
C12A C11A H11A 118.8 . . ?
C16A C11A H11A 118.8 . . ?
C11A C12A C13A 117.9(2) . . ?
C11A C12A C21A 120.0(2) . . ?
C13A C12A C21A 122.2(2) . . ?
C14A C13A C12A 120.0(2) . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C15A C14A C13A 121.5(2) . . ?
C15A C14A H14A 119.3 . . ?
C13A C14A H14A 119.3 . . ?
C14A C15A C16A 119.9(2) . . ?
C14A C15A H15A 120.1 . . ?
C16A C15A H15A 120.1 . . ?
C11A C16A C15A 118.3(2) . . ?
C11A C16A C31A 118.1(2) . . ?
C15A C16A C31A 123.5(2) . . ?
C22A C21A C26A 117.3(2) . . ?
C22A C21A C12A 121.2(2) . . ?
C26A C21A C12A 121.3(2) . . ?
C23A C22A C21A 122.4(2) . . ?
C23A C22A H22A 118.8 . . ?
C21A C22A H22A 118.8 . . ?
C24A C23A C22A 119.3(2) . . ?
C24A C23A H23A 120.4 . . ?
C22A C23A H23A 120.4 . . ?
C23A C24A C25A 120.5(2) . . ?
C23A C24A H24A 119.8 . . ?
C25A C24A H24A 119.8 . . ?
C26A C25A C24A 119.6(2) . . ?
C26A C25A H25A 120.2 . . ?
C24A C25A H25A 120.2 . . ?
O1A C26A C25A 123.4(2) . . ?
O1A C26A C21A 115.6(2) . . ?
C25A C26A C21A 120.9(2) . . ?
C32A C31A C36A 118.7(2) . . ?
C32A C31A C16A 118.9(2) . . ?
C36A C31A C16A 122.4(2) . . ?
C33A C32A C31A 121.1(2) . . ?
C33A C32A H32A 119.5 . . ?
C31A C32A H32A 119.5 . . ?
C34A C33A C32A 119.6(3) . . ?
C34A C33A H33A 120.2 . . ?
C32A C33A H33A 120.2 . . ?
C33A C34A C35A 120.4(2) . . ?
C33A C34A H34A 119.8 . . ?
C35A C34A H34A 119.8 . . ?
C36A C35A C34A 120.2(2) . . ?
C36A C35A H35A 119.9 . . ?
C34A C35A H35A 119.9 . . ?
O5A C36A C35A 123.5(2) . . ?
O5A C36A C31A 116.4(2) . . ?
C35A C36A C31A 120.1(2) . . ?
C26B O1B C1B 118.0(2) . . ?
C2B O2B C3B 115.7(2) . . ?
C4B O3B C5B 113.4(3) . . ?
C7B O4B C6B 114.6(2) . . ?
C36B O5B C8B 117.9(2) . . ?
O1B C1B C2B 109.5(2) . . ?
O1B C1B H1BA 109.8 . . ?
C2B C1B H1BA 109.8 . . ?
O1B C1B H1BB 109.8 . . ?
C2B C1B H1BB 109.8 . . ?
H1BA C1B H1BB 108.2 . . ?
O2B C2B C1B 108.6(2) . . ?
O2B C2B H2BA 110.0 . . ?
C1B C2B H2BA 110.0 . . ?
O2B C2B H2BB 110.0 . . ?
C1B C2B H2BB 110.0 . . ?
H2BA C2B H2BB 108.4 . . ?
O2B C3B C4B 113.3(2) . . ?
O2B C3B H3BA 108.9 . . ?
C4B C3B H3BA 108.9 . . ?
O2B C3B H3BB 108.9 . . ?
C4B C3B H3BB 108.9 . . ?
H3BA C3B H3BB 107.7 . . ?
O3B C4B C3B 111.2(3) . . ?
O3B C4B H4BA 109.4 . . ?
C3B C4B H4BA 109.4 . . ?
O3B C4B H4BB 109.4 . . ?
C3B C4B H4BB 109.4 . . ?
H4BA C4B H4BB 108.0 . . ?
O3B C5B C6B 115.3(3) . . ?
O3B C5B H5BA 108.5 . . ?
C6B C5B H5BA 108.5 . . ?
O3B C5B H5BB 108.5 . . ?
C6B C5B H5BB 108.5 . . ?
H5BA C5B H5BB 107.5 . . ?
O4B C6B C5B 110.7(2) . . ?
O4B C6B H6BA 109.5 . . ?
C5B C6B H6BA 109.5 . . ?
O4B C6B H6BB 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 108.1 . . ?
O4B C7B C8B 113.0(2) . . ?
O4B C7B H7BA 109.0 . . ?
C8B C7B H7BA 109.0 . . ?
O4B C7B H7BB 109.0 . . ?
C8B C7B H7BB 109.0 . . ?
H7BA C7B H7BB 107.8 . . ?
O5B C8B C7B 107.3(2) . . ?
O5B C8B H8BA 110.3 . . ?
C7B C8B H8BA 110.3 . . ?
O5B C8B H8BB 110.3 . . ?
C7B C8B H8BB 110.3 . . ?
H8BA C8B H8BB 108.5 . . ?
C16B C11B C12B 121.6(2) . . ?
C16B C11B H11B 119.2 . . ?
C12B C11B H11B 119.2 . . ?
C13B C12B C11B 118.2(2) . . ?
C13B C12B C21B 122.8(2) . . ?
C11B C12B C21B 119.0(2) . . ?
C14B C13B C12B 120.2(2) . . ?
C14B C13B H13B 119.9 . . ?
C12B C13B H13B 119.9 . . ?
C13B C14B C15B 121.0(2) . . ?
C13B C14B H14B 119.5 . . ?
C15B C14B H14B 119.5 . . ?
C14B C15B C16B 120.0(2) . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C11B C16B C15B 118.9(2) . . ?
C11B C16B C31B 118.2(2) . . ?
C15B C16B C31B 122.9(2) . . ?
C22B C21B C26B 117.9(2) . . ?
C22B C21B C12B 119.5(2) . . ?
C26B C21B C12B 122.6(2) . . ?
C23B C22B C21B 122.7(3) . . ?
C23B C22B H22B 118.6 . . ?
C21B C22B H22B 118.6 . . ?
C22B C23B C24B 118.2(3) . . ?
C22B C23B H23B 120.9 . . ?
C24B C23B H23B 120.9 . . ?
C25B C24B C23B 121.3(3) . . ?
C25B C24B H24B 119.4 . . ?
C23B C24B H24B 119.4 . . ?
C24B C25B C26B 120.6(3) . . ?
C24B C25B H25B 119.7 . . ?
C26B C25B H25B 119.7 . . ?
O1B C26B C25B 124.7(2) . . ?
O1B C26B C21B 116.0(2) . . ?
C25B C26B C21B 119.3(3) . . ?
C32B C31B C36B 117.5(2) . . ?
C32B C31B C16B 120.7(2) . . ?
C36B C31B C16B 121.8(2) . . ?
C33B C32B C31B 121.9(2) . . ?
C33B C32B H32B 119.1 . . ?
C31B C32B H32B 119.1 . . ?
C34B C33B C32B 119.3(2) . . ?
C34B C33B H33B 120.4 . . ?
C32B C33B H33B 120.4 . . ?
C35B C34B C33B 120.7(2) . . ?
C35B C34B H34B 119.7 . . ?
C33B C34B H34B 119.7 . . ?
C34B C35B C36B 120.0(2) . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
O5B C36B C35B 123.6(2) . . ?
O5B C36B C31B 115.7(2) . . ?
C35B C36B C31B 120.7(2) . . ?
C26C O1C C1C 117.29(19) . . ?
C3C O2C C2C 114.5(2) . . ?
C5C O3C C4C 116.9(2) . . ?
C6C O4C C7C 114.6(2) . . ?
C36C O5C C8C 116.6(2) . . ?
O1C C1C C2C 107.4(2) . . ?
O1C C1C H1CA 110.2 . . ?
C2C C1C H1CA 110.2 . . ?
O1C C1C H1CB 110.2 . . ?
C2C C1C H1CB 110.2 . . ?
H1CA C1C H1CB 108.5 . . ?
O2C C2C C1C 112.0(2) . . ?
O2C C2C H2CA 109.2 . . ?
C1C C2C H2CA 109.2 . . ?
O2C C2C H2CB 109.2 . . ?
C1C C2C H2CB 109.2 . . ?
H2CA C2C H2CB 107.9 . . ?
O2C C3C C4C 112.0(2) . . ?
O2C C3C H3CA 109.2 . . ?
C4C C3C H3CA 109.2 . . ?
O2C C3C H3CB 109.2 . . ?
C4C C3C H3CB 109.2 . . ?
H3CA C3C H3CB 107.9 . . ?
O3C C4C C3C 110.4(2) . . ?
O3C C4C H4CA 109.6 . . ?
C3C C4C H4CA 109.6 . . ?
O3C C4C H4CB 109.6 . . ?
C3C C4C H4CB 109.6 . . ?
H4CA C4C H4CB 108.1 . . ?
O3C C5C C6C 115.2(2) . . ?
O3C C5C H5CA 108.5 . . ?
C6C C5C H5CA 108.5 . . ?
O3C C5C H5CB 108.5 . . ?
C6C C5C H5CB 108.5 . . ?
H5CA C5C H5CB 107.5 . . ?
O4C C6C C5C 110.4(2) . . ?
O4C C6C H6CA 109.6 . . ?
C5C C6C H6CA 109.6 . . ?
O4C C6C H6CB 109.6 . . ?
C5C C6C H6CB 109.6 . . ?
H6CA C6C H6CB 108.1 . . ?
O4C C7C C8C 109.4(2) . . ?
O4C C7C H7CA 109.8 . . ?
C8C C7C H7CA 109.8 . . ?
O4C C7C H7CB 109.8 . . ?
C8C C7C H7CB 109.8 . . ?
H7CA C7C H7CB 108.3 . . ?
O5C C8C C7C 108.0(2) . . ?
O5C C8C H8CA 110.1 . . ?
C7C C8C H8CA 110.1 . . ?
O5C C8C H8CB 110.1 . . ?
C7C C8C H8CB 110.1 . . ?
H8CA C8C H8CB 108.4 . . ?
C16C C11C C12C 123.0(2) . . ?
C16C C11C H11C 118.5 . . ?
C12C C11C H11C 118.5 . . ?
C11C C12C C13C 118.2(2) . . ?
C11C C12C C21C 118.8(2) . . ?
C13C C12C C21C 123.0(2) . . ?
C14C C13C C12C 119.5(3) . . ?
C14C C13C H13C 120.3 . . ?
C12C C13C H13C 120.3 . . ?
C13C C14C C15C 121.4(2) . . ?
C13C C14C H14C 119.3 . . ?
C15C C14C H14C 119.3 . . ?
C14C C15C C16C 120.1(2) . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C11C C16C C15C 117.8(2) . . ?
C11C C16C C31C 118.9(2) . . ?
C15C C16C C31C 123.2(2) . . ?
C22C C21C C26C 117.5(2) . . ?
C22C C21C C12C 119.7(2) . . ?
C26C C21C C12C 122.7(2) . . ?
C23C C22C C21C 122.4(2) . . ?
C23C C22C H22C 118.8 . . ?
C21C C22C H22C 118.8 . . ?
C24C C23C C22C 119.1(2) . . ?
C24C C23C H23C 120.4 . . ?
C22C C23C H23C 120.4 . . ?
C23C C24C C25C 120.4(2) . . ?
C23C C24C H24C 119.8 . . ?
C25C C24C H24C 119.8 . . ?
C24C C25C C26C 120.1(2) . . ?
C24C C25C H25C 120.0 . . ?
C26C C25C H25C 120.0 . . ?
O1C C26C C25C 123.4(2) . . ?
O1C C26C C21C 116.1(2) . . ?
C25C C26C C21C 120.5(2) . . ?
C32C C31C C36C 117.2(2) . . ?
C32C C31C C16C 119.1(2) . . ?
C36C C31C C16C 123.5(2) . . ?
C31C C32C C33C 122.3(2) . . ?
C31C C32C H32C 118.9 . . ?
C33C C32C H32C 118.9 . . ?
C34C C33C C32C 119.3(3) . . ?
C34C C33C H33C 120.4 . . ?
C32C C33C H33C 120.4 . . ?
C33C C34C C35C 119.7(2) . . ?
C33C C34C H34C 120.2 . . ?
C35C C34C H34C 120.2 . . ?
C34C C35C C36C 121.5(2) . . ?
C34C C35C H35C 119.2 . . ?
C36C C35C H35C 119.2 . . ?
O5C C36C C35C 124.3(2) . . ?
O5C C36C C31C 115.6(2) . . ?
C35C C36C C31C 120.0(3) . . ?
C26D O1D C1D 118.15(19) . . ?
C2D O2D C3D 114.2(2) . . ?
C5D O3D C4D 113.1(2) . . ?
C6D O4D C7D 115.00(19) . . ?
C36D O5D C8D 117.75(19) . . ?
O1D C1D C2D 112.3(2) . . ?
O1D C1D H1DA 109.1 . . ?
C2D C1D H1DA 109.1 . . ?
O1D C1D H1DB 109.1 . . ?
C2D C1D H1DB 109.1 . . ?
H1DA C1D H1DB 107.9 . . ?
O2D C2D C1D 108.4(2) . . ?
O2D C2D H2DA 110.0 . . ?
C1D C2D H2DA 110.0 . . ?
O2D C2D H2DB 110.0 . . ?
C1D C2D H2DB 110.0 . . ?
H2DA C2D H2DB 108.4 . . ?
O2D C3D C4D 108.8(2) . . ?
O2D C3D H3DA 109.9 . . ?
C4D C3D H3DA 109.9 . . ?
O2D C3D H3DB 109.9 . . ?
C4D C3D H3DB 109.9 . . ?
H3DA C3D H3DB 108.3 . . ?
O3D C4D C3D 112.2(2) . . ?
O3D C4D H4DA 109.2 . . ?
C3D C4D H4DA 109.2 . . ?
O3D C4D H4DB 109.2 . . ?
C3D C4D H4DB 109.2 . . ?
H4DA C4D H4DB 107.9 . . ?
O3D C5D C6D 108.9(2) . . ?
O3D C5D H5DA 109.9 . . ?
C6D C5D H5DA 109.9 . . ?
O3D C5D H5DB 109.9 . . ?
C6D C5D H5DB 109.9 . . ?
H5DA C5D H5DB 108.3 . . ?
O4D C6D C5D 109.8(2) . . ?
O4D C6D H6DA 109.7 . . ?
C5D C6D H6DA 109.7 . . ?
O4D C6D H6DB 109.7 . . ?
C5D C6D H6DB 109.7 . . ?
H6DA C6D H6DB 108.2 . . ?
O4D C7D C8D 115.7(2) . . ?
O4D C7D H7DA 108.4 . . ?
C8D C7D H7DA 108.4 . . ?
O4D C7D H7DB 108.4 . . ?
C8D C7D H7DB 108.4 . . ?
H7DA C7D H7DB 107.4 . . ?
O5D C8D C7D 108.1(2) . . ?
O5D C8D H8DA 110.1 . . ?
C7D C8D H8DA 110.1 . . ?
O5D C8D H8DB 110.1 . . ?
C7D C8D H8DB 110.1 . . ?
H8DA C8D H8DB 108.4 . . ?
C16D C11D C12D 122.7(2) . . ?
C16D C11D H11D 118.7 . . ?
C12D C11D H11D 118.7 . . ?
C13D C12D C11D 117.8(2) . . ?
C13D C12D C21D 124.6(2) . . ?
C11D C12D C21D 117.6(2) . . ?
C12D C13D C14D 120.4(2) . . ?
C12D C13D H13D 119.8 . . ?
C14D C13D H13D 119.8 . . ?
C13D C14D C15D 120.9(2) . . ?
C13D C14D H14D 119.5 . . ?
C15D C14D H14D 119.5 . . ?
C14D C15D C16D 119.9(2) . . ?
C14D C15D H15D 120.1 . . ?
C16D C15D H15D 120.1 . . ?
C11D C16D C15D 118.2(2) . . ?
C11D C16D C31D 118.6(2) . . ?
C15D C16D C31D 123.2(2) . . ?
C22D C21D C26D 116.9(2) . . ?
C22D C21D C12D 120.2(2) . . ?
C26D C21D C12D 122.5(2) . . ?
C23D C22D C21D 122.9(2) . . ?
C23D C22D H22D 118.6 . . ?
C21D C22D H22D 118.6 . . ?
C22D C23D C24D 119.1(2) . . ?
C22D C23D H23D 120.4 . . ?
C24D C23D H23D 120.4 . . ?
C25D C24D C23D 119.6(2) . . ?
C25D C24D H24D 120.2 . . ?
C23D C24D H24D 120.2 . . ?
C24D C25D C26D 121.6(2) . . ?
C24D C25D H25D 119.2 . . ?
C26D C25D H25D 119.2 . . ?
O1D C26D C25D 124.7(2) . . ?
O1D C26D C21D 115.5(2) . . ?
C25D C26D C21D 119.8(2) . . ?
C32D C31D C36D 118.0(2) . . ?
C32D C31D C16D 120.5(2) . . ?
C36D C31D C16D 121.3(2) . . ?
C33D C32D C31D 121.8(2) . . ?
C33D C32D H32D 119.1 . . ?
C31D C32D H32D 119.1 . . ?
C32D C33D C34D 118.9(2) . . ?
C32D C33D H33D 120.5 . . ?
C34D C33D H33D 120.5 . . ?
C35D C34D C33D 121.0(2) . . ?
C35D C34D H34D 119.5 . . ?
C33D C34D H34D 119.5 . . ?
C34D C35D C36D 119.9(2) . . ?
C34D C35D H35D 120.0 . . ?
C36D C35D H35D 120.0 . . ?
O5D C36D C35D 123.8(2) . . ?
O5D C36D C31D 116.0(2) . . ?
C35D C36D C31D 120.3(2) . . ?
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
O1A C26A 1.372(3) . ?
O1A C1A 1.422(3) . ?
O2A C2A 1.428(3) . ?
O2A C3A 1.440(3) . ?
O3A C4A 1.425(3) . ?
O3A C5A 1.434(3) . ?
O4A C6A 1.404(3) . ?
O4A C7A 1.424(3) . ?
O5A C36A 1.381(3) . ?
O5A C8A 1.444(3) . ?
C1A C2A 1.515(4) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.498(4) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.494(4) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.486(4) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C11A C12A 1.391(4) . ?
C11A C16A 1.399(4) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.408(4) . ?
C12A C21A 1.486(4) . ?
C13A C14A 1.387(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.379(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.400(4) . ?
C15A H15A 0.9500 . ?
C16A C31A 1.498(3) . ?
C21A C22A 1.397(4) . ?
C21A C26A 1.417(3) . ?
C22A C23A 1.390(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.388(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.400(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.399(4) . ?
C25A H25A 0.9500 . ?
C31A C32A 1.403(4) . ?
C31A C36A 1.409(4) . ?
C32A C33A 1.391(4) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.385(4) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.396(4) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.390(4) . ?
C35A H35A 0.9500 . ?
O1B C26B 1.366(4) . ?
O1B C1B 1.441(3) . ?
O2B C2B 1.391(4) . ?
O2B C3B 1.436(4) . ?
O3B C4B 1.361(4) . ?
O3B C5B 1.399(4) . ?
O4B C7B 1.412(3) . ?
O4B C6B 1.428(3) . ?
O5B C36B 1.366(3) . ?
O5B C8B 1.444(3) . ?
C1B C2B 1.504(4) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.542(5) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.461(4) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.499(4) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C11B C16B 1.389(4) . ?
C11B C12B 1.407(4) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.399(4) . ?
C12B C21B 1.482(4) . ?
C13B C14B 1.381(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.387(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.393(4) . ?
C15B H15B 0.9500 . ?
C16B C31B 1.490(3) . ?
C21B C22B 1.387(4) . ?
C21B C26B 1.434(4) . ?
C22B C23B 1.387(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.395(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.375(4) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.394(4) . ?
C25B H25B 0.9500 . ?
C31B C32B 1.388(4) . ?
C31B C36B 1.412(4) . ?
C32B C33B 1.385(4) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.382(4) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.374(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.386(4) . ?
C35B H35B 0.9500 . ?
O1C C26C 1.362(3) . ?
O1C C1C 1.441(3) . ?
O2C C3C 1.414(3) . ?
O2C C2C 1.419(3) . ?
O3C C5C 1.391(3) . ?
O3C C4C 1.403(4) . ?
O4C C6C 1.413(4) . ?
O4C C7C 1.421(3) . ?
O5C C36C 1.376(3) . ?
O5C C8C 1.449(3) . ?
C1C C2C 1.506(4) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.494(4) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C C6C 1.504(4) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C7C C8C 1.473(4) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C11C C16C 1.383(4) . ?
C11C C12C 1.397(4) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.398(4) . ?
C12C C21C 1.493(4) . ?
C13C C14C 1.381(4) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.393(4) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.395(4) . ?
C15C H15C 0.9500 . ?
C16C C31C 1.491(4) . ?
C21C C22C 1.394(4) . ?
C21C C26C 1.417(3) . ?
C22C C23C 1.390(4) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.389(4) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.391(4) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.396(4) . ?
C25C H25C 0.9500 . ?
C31C C32C 1.391(4) . ?
C31C C36C 1.411(4) . ?
C32C C33C 1.397(4) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.375(4) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.377(4) . ?
C34C H34C 0.9500 . ?
C35C C36C 1.385(4) . ?
C35C H35C 0.9500 . ?
O1D C26D 1.364(3) . ?
O1D C1D 1.437(3) . ?
O2D C2D 1.399(3) . ?
O2D C3D 1.412(3) . ?
O3D C5D 1.424(3) . ?
O3D C4D 1.431(3) . ?
O4D C6D 1.421(3) . ?
O4D C7D 1.421(3) . ?
O5D C36D 1.369(3) . ?
O5D C8D 1.443(3) . ?
C1D C2D 1.505(4) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C4D 1.496(4) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C5D C6D 1.497(4) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C7D C8D 1.507(4) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C11D C16D 1.394(3) . ?
C11D C12D 1.405(3) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.392(4) . ?
C12D C21D 1.484(4) . ?
C13D C14D 1.393(4) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.394(4) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.401(3) . ?
C15D H15D 0.9500 . ?
C16D C31D 1.489(3) . ?
C21D C22D 1.390(4) . ?
C21D C26D 1.431(3) . ?
C22D C23D 1.389(4) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.398(4) . ?
C23D H23D 0.9500 . ?
C24D C25D 1.375(4) . ?
C24D H24D 0.9500 . ?
C25D C26D 1.393(4) . ?
C25D H25D 0.9500 . ?
C31D C32D 1.390(4) . ?
C31D C36D 1.406(3) . ?
C32D C33D 1.383(4) . ?
C32D H32D 0.9500 . ?
C33D C34D 1.383(4) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.375(4) . ?
C34D H34D 0.9500 . ?
C35D C36D 1.389(4) . ?
C35D H35D 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26A O1A C1A C2A -172.46(19) . . . . ?
C3A O2A C2A C1A -77.3(3) . . . . ?
O1A C1A C2A O2A 70.1(3) . . . . ?
C2A O2A C3A C4A -153.1(2) . . . . ?
C5A O3A C4A C3A 174.8(2) . . . . ?
O2A C3A C4A O3A -65.1(3) . . . . ?
C4A O3A C5A C6A 95.3(3) . . . . ?
C7A O4A C6A C5A 173.4(2) . . . . ?
O3A C5A C6A O4A -66.6(3) . . . . ?
C6A O4A C7A C8A -171.1(2) . . . . ?
C36A O5A C8A C7A 82.3(3) . . . . ?
O4A C7A C8A O5A 71.6(3) . . . . ?
C16A C11A C12A C13A -1.0(4) . . . . ?
C16A C11A C12A C21A 177.2(2) . . . . ?
C11A C12A C13A C14A 0.8(4) . . . . ?
C21A C12A C13A C14A -177.3(2) . . . . ?
C12A C13A C14A C15A 0.0(4) . . . . ?
C13A C14A C15A C16A -0.8(4) . . . . ?
C12A C11A C16A C15A 0.2(4) . . . . ?
C12A C11A C16A C31A -178.3(2) . . . . ?
C14A C15A C16A C11A 0.7(4) . . . . ?
C14A C15A C16A C31A 179.2(2) . . . . ?
C11A C12A C21A C22A 48.6(3) . . . . ?
C13A C12A C21A C22A -133.3(3) . . . . ?
C11A C12A C21A C26A -126.1(3) . . . . ?
C13A C12A C21A C26A 52.0(3) . . . . ?
C26A C21A C22A C23A -1.4(4) . . . . ?
C12A C21A C22A C23A -176.3(2) . . . . ?
C21A C22A C23A C24A 0.4(4) . . . . ?
C22A C23A C24A C25A 0.5(4) . . . . ?
C23A C24A C25A C26A -0.5(4) . . . . ?
C1A O1A C26A C25A -10.3(3) . . . . ?
C1A O1A C26A C21A 169.1(2) . . . . ?
C24A C25A C26A O1A 178.9(2) . . . . ?
C24A C25A C26A C21A -0.5(4) . . . . ?
C22A C21A C26A O1A -178.0(2) . . . . ?
C12A C21A C26A O1A -3.1(3) . . . . ?
C22A C21A C26A C25A 1.4(4) . . . . ?
C12A C21A C26A C25A 176.3(2) . . . . ?
C11A C16A C31A C32A -40.7(3) . . . . ?
C15A C16A C31A C32A 140.8(3) . . . . ?
C11A C16A C31A C36A 135.6(3) . . . . ?
C15A C16A C31A C36A -42.9(4) . . . . ?
C36A C31A C32A C33A -2.0(4) . . . . ?
C16A C31A C32A C33A 174.5(2) . . . . ?
C31A C32A C33A C34A 0.0(4) . . . . ?
C32A C33A C34A C35A 1.6(4) . . . . ?
C33A C34A C35A C36A -1.2(4) . . . . ?
C8A O5A C36A C35A 0.7(3) . . . . ?
C8A O5A C36A C31A -178.6(2) . . . . ?
C34A C35A C36A O5A 180.0(2) . . . . ?
C34A C35A C36A C31A -0.7(4) . . . . ?
C32A C31A C36A O5A -178.4(2) . . . . ?
C16A C31A C36A O5A 5.3(3) . . . . ?
C32A C31A C36A C35A 2.3(3) . . . . ?
C16A C31A C36A C35A -174.1(2) . . . . ?
C26B O1B C1B C2B -160.5(2) . . . . ?
C3B O2B C2B C1B -177.9(2) . . . . ?
O1B C1B C2B O2B 76.4(3) . . . . ?
C2B O2B C3B C4B 88.7(3) . . . . ?
C5B O3B C4B C3B -116.4(3) . . . . ?
O2B C3B C4B O3B 63.7(4) . . . . ?
C4B O3B C5B C6B -80.8(3) . . . . ?
C7B O4B C6B C5B -149.7(2) . . . . ?
O3B C5B C6B O4B -64.7(4) . . . . ?
C6B O4B C7B C8B 94.4(3) . . . . ?
C36B O5B C8B C7B 171.5(2) . . . . ?
O4B C7B C8B O5B -62.4(3) . . . . ?
C16B C11B C12B C13B -0.4(4) . . . . ?
C16B C11B C12B C21B -178.2(2) . . . . ?
C11B C12B C13B C14B -1.9(4) . . . . ?
C21B C12B C13B C14B 175.8(2) . . . . ?
C12B C13B C14B C15B 2.7(4) . . . . ?
C13B C14B C15B C16B -1.2(4) . . . . ?
C12B C11B C16B C15B 1.9(4) . . . . ?
C12B C11B C16B C31B -179.2(2) . . . . ?
C14B C15B C16B C11B -1.1(4) . . . . ?
C14B C15B C16B C31B -179.9(2) . . . . ?
C13B C12B C21B C22B -133.3(3) . . . . ?
C11B C12B C21B C22B 44.3(3) . . . . ?
C13B C12B C21B C26B 48.9(4) . . . . ?
C11B C12B C21B C26B -133.5(3) . . . . ?
C26B C21B C22B C23B 0.9(4) . . . . ?
C12B C21B C22B C23B -177.1(2) . . . . ?
C21B C22B C23B C24B -1.1(4) . . . . ?
C22B C23B C24B C25B 0.3(4) . . . . ?
C23B C24B C25B C26B 0.6(4) . . . . ?
C1B O1B C26B C25B -1.3(4) . . . . ?
C1B O1B C26B C21B 176.0(2) . . . . ?
C24B C25B C26B O1B 176.4(2) . . . . ?
C24B C25B C26B C21B -0.8(4) . . . . ?
C22B C21B C26B O1B -177.3(2) . . . . ?
C12B C21B C26B O1B 0.5(3) . . . . ?
C22B C21B C26B C25B 0.1(4) . . . . ?
C12B C21B C26B C25B 177.9(2) . . . . ?
C11B C16B C31B C32B -46.7(3) . . . . ?
C15B C16B C31B C32B 132.1(3) . . . . ?
C11B C16B C31B C36B 130.2(3) . . . . ?
C15B C16B C31B C36B -50.9(3) . . . . ?
C36B C31B C32B C33B 0.3(4) . . . . ?
C16B C31B C32B C33B 177.4(2) . . . . ?
C31B C32B C33B C34B -0.5(4) . . . . ?
C32B C33B C34B C35B 0.6(4) . . . . ?
C33B C34B C35B C36B -0.5(4) . . . . ?
C8B O5B C36B C35B 7.3(3) . . . . ?
C8B O5B C36B C31B -171.9(2) . . . . ?
C34B C35B C36B O5B -178.8(2) . . . . ?
C34B C35B C36B C31B 0.3(4) . . . . ?
C32B C31B C36B O5B 179.0(2) . . . . ?
C16B C31B C36B O5B 1.9(3) . . . . ?
C32B C31B C36B C35B -0.2(4) . . . . ?
C16B C31B C36B C35B -177.3(2) . . . . ?
C26C O1C C1C C2C -171.8(2) . . . . ?
C3C O2C C2C C1C -99.3(3) . . . . ?
O1C C1C C2C O2C 64.7(3) . . . . ?
C2C O2C C3C C4C 167.2(2) . . . . ?
C5C O3C C4C C3C -172.5(2) . . . . ?
O2C C3C C4C O3C 63.1(3) . . . . ?
C4C O3C C5C C6C -68.9(3) . . . . ?
C7C O4C C6C C5C -162.6(2) . . . . ?
O3C C5C C6C O4C 83.5(3) . . . . ?
C6C O4C C7C C8C -168.2(2) . . . . ?
C36C O5C C8C C7C 164.8(2) . . . . ?
O4C C7C C8C O5C -66.8(3) . . . . ?
C16C C11C C12C C13C 0.4(4) . . . . ?
C16C C11C C12C C21C 179.8(2) . . . . ?
C11C C12C C13C C14C -0.5(4) . . . . ?
C21C C12C C13C C14C -179.9(2) . . . . ?
C12C C13C C14C C15C 0.7(4) . . . . ?
C13C C14C C15C C16C -0.8(4) . . . . ?
C12C C11C C16C C15C -0.4(4) . . . . ?
C12C C11C C16C C31C 177.9(2) . . . . ?
C14C C15C C16C C11C 0.6(4) . . . . ?
C14C C15C C16C C31C -177.7(2) . . . . ?
C11C C12C C21C C22C 46.8(3) . . . . ?
C13C C12C C21C C22C -133.8(3) . . . . ?
C11C C12C C21C C26C -129.3(3) . . . . ?
C13C C12C C21C C26C 50.1(4) . . . . ?
C26C C21C C22C C23C 0.3(4) . . . . ?
C12C C21C C22C C23C -176.0(2) . . . . ?
C21C C22C C23C C24C 0.5(4) . . . . ?
C22C C23C C24C C25C -0.6(4) . . . . ?
C23C C24C C25C C26C 0.0(4) . . . . ?
C1C O1C C26C C25C -9.8(3) . . . . ?
C1C O1C C26C C21C 168.5(2) . . . . ?
C24C C25C C26C O1C 179.0(2) . . . . ?
C24C C25C C26C C21C 0.8(4) . . . . ?
C22C C21C C26C O1C -179.2(2) . . . . ?
C12C C21C C26C O1C -3.1(3) . . . . ?
C22C C21C C26C C25C -0.9(4) . . . . ?
C12C C21C C26C C25C 175.3(2) . . . . ?
C11C C16C C31C C32C -46.6(3) . . . . ?
C15C C16C C31C C32C 131.7(3) . . . . ?
C11C C16C C31C C36C 130.1(3) . . . . ?
C15C C16C C31C C36C -51.6(4) . . . . ?
C36C C31C C32C C33C -1.2(4) . . . . ?
C16C C31C C32C C33C 175.7(2) . . . . ?
C31C C32C C33C C34C 0.3(4) . . . . ?
C32C C33C C34C C35C 0.5(4) . . . . ?
C33C C34C C35C C36C -0.2(4) . . . . ?
C8C O5C C36C C35C 2.2(3) . . . . ?
C8C O5C C36C C31C -175.5(2) . . . . ?
C34C C35C C36C O5C -178.4(2) . . . . ?
C34C C35C C36C C31C -0.8(4) . . . . ?
C32C C31C C36C O5C 179.2(2) . . . . ?
C16C C31C C36C O5C 2.5(3) . . . . ?
C32C C31C C36C C35C 1.4(4) . . . . ?
C16C C31C C36C C35C -175.3(2) . . . . ?
C26D O1D C1D C2D -82.1(3) . . . . ?
C3D O2D C2D C1D 172.9(2) . . . . ?
O1D C1D C2D O2D -69.8(3) . . . . ?
C2D O2D C3D C4D -176.0(2) . . . . ?
C5D O3D C4D C3D -96.0(3) . . . . ?
O2D C3D C4D O3D 68.5(3) . . . . ?
C4D O3D C5D C6D -175.0(2) . . . . ?
C7D O4D C6D C5D 160.5(2) . . . . ?
O3D C5D C6D O4D 66.6(3) . . . . ?
C6D O4D C7D C8D 68.6(3) . . . . ?
C36D O5D C8D C7D 177.1(2) . . . . ?
O4D C7D C8D O5D -73.9(3) . . . . ?
C16D C11D C12D C13D -1.7(4) . . . . ?
C16D C11D C12D C21D 175.8(2) . . . . ?
C11D C12D C13D C14D -0.6(4) . . . . ?
C21D C12D C13D C14D -177.9(2) . . . . ?
C12D C13D C14D C15D 2.7(4) . . . . ?
C13D C14D C15D C16D -2.4(4) . . . . ?
C12D C11D C16D C15D 1.9(4) . . . . ?
C12D C11D C16D C31D -176.9(2) . . . . ?
C14D C15D C16D C11D 0.2(4) . . . . ?
C14D C15D C16D C31D 179.0(2) . . . . ?
C13D C12D C21D C22D -142.2(2) . . . . ?
C11D C12D C21D C22D 40.5(3) . . . . ?
C13D C12D C21D C26D 44.9(3) . . . . ?
C11D C12D C21D C26D -132.4(2) . . . . ?
C26D C21D C22D C23D 3.0(3) . . . . ?
C12D C21D C22D C23D -170.3(2) . . . . ?
C21D C22D C23D C24D -0.3(4) . . . . ?
C22D C23D C24D C25D -1.2(3) . . . . ?
C23D C24D C25D C26D 0.1(4) . . . . ?
C1D O1D C26D C25D 1.1(3) . . . . ?
C1D O1D C26D C21D 179.42(19) . . . . ?
C24D C25D C26D O1D -179.1(2) . . . . ?
C24D C25D C26D C21D 2.7(4) . . . . ?
C22D C21D C26D O1D 177.6(2) . . . . ?
C12D C21D C26D O1D -9.3(3) . . . . ?
C22D C21D C26D C25D -4.0(3) . . . . ?
C12D C21D C26D C25D 169.0(2) . . . . ?
C11D C16D C31D C32D -49.2(3) . . . . ?
C15D C16D C31D C32D 132.0(3) . . . . ?
C11D C16D C31D C36D 126.8(3) . . . . ?
C15D C16D C31D C36D -52.0(3) . . . . ?
C36D C31D C32D C33D 1.2(4) . . . . ?
C16D C31D C32D C33D 177.3(2) . . . . ?
C31D C32D C33D C34D -1.6(4) . . . . ?
C32D C33D C34D C35D 0.7(4) . . . . ?
C33D C34D C35D C36D 0.5(4) . . . . ?
C8D O5D C36D C35D 14.3(3) . . . . ?
C8D O5D C36D C31D -164.9(2) . . . . ?
C34D C35D C36D O5D 179.9(2) . . . . ?
C34D C35D C36D C31D -0.9(4) . . . . ?
C32D C31D C36D O5D 179.3(2) . . . . ?
C16D C31D C36D O5D 3.2(3) . . . . ?
C32D C31D C36D C35D 0.1(3) . . . . ?
C16D C31D C36D C35D -176.0(2) . . . . ?
