#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:11:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178424 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/45/4024514.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_4024514
loop_
_publ_author_name
'Lin Luo'
'Gui-Hong Liao'
'Xiao-Ling Wu'
'Lei Lei'
'Chen-Ho Tung'
'Li-Zhu Wu'
_publ_section_title
;
γ-Cyclodextrin-Directed Enantioselective Photocyclodimerization of Methyl
3-Methoxyl-2-naphthoate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3506
_journal_page_last               3515
_journal_paper_doi               10.1021/jo900395v
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C26 H24 O6'
_chemical_formula_weight         432.45
_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                90.359(4)
_cell_angle_beta                 98.880(6)
_cell_angle_gamma                97.362(5)
_cell_formula_units_Z            4
_cell_length_a                   8.6542(12)
_cell_length_b                   13.1501(15)
_cell_length_c                   18.9821(18)
_cell_measurement_reflns_used    6272
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.9
_cell_volume                     2116.0(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21784
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         7448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0736
_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)+(0.0462P)²+1.2365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                6201
_reflns_number_total             7453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo900395v_si_001.cif
_cod_data_source_block           shelxl
_cod_database_code               4024514
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
O1 O 1.2217(2) 0.85044(15) 0.43268(10) 0.0262(5) Uani 1 1 d . . .
O2 O 1.2800(2) 0.58796(16) 0.44765(11) 0.0333(5) Uani 1 1 d . . .
O3 O 1.1278(2) 0.64462(16) 0.35360(10) 0.0309(5) Uani 1 1 d . . .
O4 O 0.8144(2) 0.64587(15) 0.37821(10) 0.0264(5) Uani 1 1 d . . .
O6 O 0.9393(2) 0.85196(16) 0.32572(10) 0.0330(5) Uani 1 1 d . . .
O5 O 0.7472(2) 0.90970(16) 0.37598(10) 0.0337(5) Uani 1 1 d . . .
O7 O -0.0446(2) 0.86200(14) 0.09448(10) 0.0256(5) Uani 1 1 d . . .
O8 O -0.2116(3) 0.58201(17) 0.06615(12) 0.0402(6) Uani 1 1 d . . .
O9 O -0.0592(2) 0.66173(16) 0.16140(10) 0.0306(5) Uani 1 1 d . . .
O10 O 0.2545(2) 0.64042(15) 0.13752(10) 0.0265(5) Uani 1 1 d . . .
O11 O 0.4494(3) 0.9092(2) 0.15287(12) 0.0501(7) Uani 1 1 d . . .
O12 O 0.2412(2) 0.84855(17) 0.20293(10) 0.0359(5) Uani 1 1 d . . .
C1 C 1.1057(3) 0.8043(2) 0.47077(14) 0.0227(6) Uani 1 1 d . . .
C2 C 1.0709(3) 0.6837(2) 0.46631(14) 0.0222(6) Uani 1 1 d . . .
C3 C 0.8942(3) 0.6932(2) 0.44256(14) 0.0208(6) Uani 1 1 d . . .
C4 C 0.9284(3) 0.8138(2) 0.44533(14) 0.0226(6) Uani 1 1 d . . .
C5 C 1.0986(3) 0.8528(2) 0.54461(14) 0.0233(6) Uani 1 1 d . . .
H5 H 1.1614 0.9224 0.5496 0.028 Uiso 1 1 calc R . .
C6 C 1.1433(3) 0.7930(2) 0.60932(14) 0.0240(6) Uani 1 1 d . . .
C7 C 1.2160(3) 0.8411(2) 0.67387(15) 0.0279(7) Uani 1 1 d . . .
H7 H 1.2397 0.9137 0.6768 0.033 Uiso 1 1 calc R . .
C8 C 1.2541(4) 0.7842(3) 0.73369(15) 0.0313(7) Uani 1 1 d . . .
H8 H 1.3018 0.8178 0.7776 0.038 Uiso 1 1 calc R . .
C9 C 1.2226(3) 0.6786(3) 0.72925(15) 0.0318(7) Uani 1 1 d . . .
H9 H 1.2491 0.6394 0.7702 0.038 Uiso 1 1 calc R . .
C10 C 1.1529(3) 0.6297(2) 0.66575(15) 0.0275(7) Uani 1 1 d . . .
H10 H 1.1327 0.5569 0.6630 0.033 Uiso 1 1 calc R . .
C11 C 1.1118(3) 0.6862(2) 0.60564(14) 0.0240(6) Uani 1 1 d . . .
C12 C 1.0327(3) 0.6339(2) 0.53698(14) 0.0232(6) Uani 1 1 d . . .
H12 H 1.0499 0.5601 0.5370 0.028 Uiso 1 1 calc R . .
C13 C 0.8514(3) 0.6436(2) 0.51175(14) 0.0241(6) Uani 1 1 d . . .
H13 H 0.7911 0.5738 0.5004 0.029 Uiso 1 1 calc R . .
C14 C 0.7640(3) 0.7044(2) 0.55624(14) 0.0250(6) Uani 1 1 d . . .
C15 C 0.6479(3) 0.6560(2) 0.59254(15) 0.0292(7) Uani 1 1 d . . .
H15 H 0.6234 0.5834 0.5898 0.035 Uiso 1 1 calc R . .
C16 C 0.5683(4) 0.7138(3) 0.63270(16) 0.0332(8) Uani 1 1 d . . .
H16 H 0.4889 0.6806 0.6571 0.040 Uiso 1 1 calc R . .
C17 C 0.6037(4) 0.8195(3) 0.63740(16) 0.0335(8) Uani 1 1 d . . .
H17 H 0.5502 0.8585 0.6658 0.040 Uiso 1 1 calc R . .
C18 C 0.7170(3) 0.8681(2) 0.60077(15) 0.0290(7) Uani 1 1 d . . .
H18 H 0.7404 0.9408 0.6036 0.035 Uiso 1 1 calc R . .
C19 C 0.7969(3) 0.8112(2) 0.55976(14) 0.0249(6) Uani 1 1 d . . .
C20 C 0.9183(3) 0.8630(2) 0.51904(14) 0.0253(6) Uani 1 1 d . . .
H20 H 0.9044 0.9370 0.5134 0.030 Uiso 1 1 calc R . .
C21 C 1.3795(3) 0.8551(2) 0.47150(16) 0.0326(7) Uani 1 1 d . . .
H21A H 1.3916 0.9018 0.5130 0.049 Uiso 1 1 calc R . .
H21B H 1.4557 0.8802 0.4404 0.049 Uiso 1 1 calc R . .
H21C H 1.3985 0.7864 0.4875 0.049 Uiso 1 1 calc R . .
C22 C 1.1714(3) 0.6327(2) 0.42326(14) 0.0218(6) Uani 1 1 d . . .
C23 C 1.2210(4) 0.6032(3) 0.30612(16) 0.0392(8) Uani 1 1 d . . .
H23A H 1.3326 0.6292 0.3210 0.059 Uiso 1 1 calc R . .
H23B H 1.1871 0.6241 0.2573 0.059 Uiso 1 1 calc R . .
H23C H 1.2064 0.5281 0.3078 0.059 Uiso 1 1 calc R . .
C24 C 0.6465(3) 0.6393(2) 0.37168(16) 0.0327(7) Uani 1 1 d . . .
H24A H 0.6100 0.5974 0.4099 0.049 Uiso 1 1 calc R . .
H24B H 0.5979 0.6077 0.3253 0.049 Uiso 1 1 calc R . .
H24C H 0.6165 0.7083 0.3753 0.049 Uiso 1 1 calc R . .
C25 C 0.8607(3) 0.8644(2) 0.37976(14) 0.0242(6) Uani 1 1 d . . .
C26 C 0.8775(4) 0.8935(3) 0.25788(15) 0.0389(8) Uani 1 1 d . . .
H26A H 0.7640 0.8708 0.2464 0.058 Uiso 1 1 calc R . .
H26B H 0.9309 0.8693 0.2203 0.058 Uiso 1 1 calc R . .
H26C H 0.8960 0.9686 0.2612 0.058 Uiso 1 1 calc R . .
C27 C 0.0477(3) 0.8119(2) 0.05466(14) 0.0213(6) Uani 1 1 d . . .
C28 C 0.0238(3) 0.6916(2) 0.05107(14) 0.0198(6) Uani 1 1 d . . .
C29 C 0.2028(3) 0.6929(2) 0.07616(14) 0.0218(6) Uani 1 1 d . . .
C30 C 0.2282(3) 0.8137(2) 0.08064(14) 0.0218(6) Uani 1 1 d . . .
C31 C 0.0817(3) 0.8625(2) -0.01607(14) 0.0238(6) Uani 1 1 d . . .
H31 H 0.0547 0.9343 -0.0167 0.029 Uiso 1 1 calc R . .
C32 C 0.0096(3) 0.8083(2) -0.08462(15) 0.0247(6) Uani 1 1 d . . .
C33 C -0.0345(4) 0.8623(3) -0.14543(15) 0.0315(7) Uani 1 1 d . . .
H33 H -0.0198 0.9351 -0.1435 0.038 Uiso 1 1 calc R . .
C34 C -0.0999(4) 0.8103(3) -0.20902(16) 0.0354(8) Uani 1 1 d . . .
H34 H -0.1302 0.8476 -0.2505 0.043 Uiso 1 1 calc R . .
C35 C -0.1211(4) 0.7043(3) -0.21212(16) 0.0360(8) Uani 1 1 d . . .
H35 H -0.1655 0.6689 -0.2558 0.043 Uiso 1 1 calc R . .
C36 C -0.0778(3) 0.6494(3) -0.15155(15) 0.0305(7) Uani 1 1 d . . .
H36 H -0.0934 0.5765 -0.1537 0.037 Uiso 1 1 calc R . .
C37 C -0.0111(3) 0.7014(2) -0.08753(14) 0.0245(6) Uani 1 1 d . . .
C38 C 0.0394(3) 0.6439(2) -0.02204(15) 0.0237(6) Uani 1 1 d . . .
H38 H -0.0147 0.5718 -0.0268 0.028 Uiso 1 1 calc R . .
C39 C 0.2234(3) 0.6447(2) 0.00444(14) 0.0234(6) Uani 1 1 d . . .
H39 H 0.2479 0.5728 0.0116 0.028 Uiso 1 1 calc R . .
C40 C 0.3390(3) 0.7022(2) -0.03647(15) 0.0265(7) Uani 1 1 d . . .
C41 C 0.4301(3) 0.6504(3) -0.07604(16) 0.0339(8) Uani 1 1 d . . .
H41 H 0.4193 0.5776 -0.0770 0.041 Uiso 1 1 calc R . .
C42 C 0.5368(4) 0.7063(3) -0.11401(17) 0.0407(9) Uani 1 1 d . . .
H42 H 0.5994 0.6714 -0.1405 0.049 Uiso 1 1 calc R . .
C43 C 0.5518(4) 0.8121(3) -0.11331(16) 0.0385(8) Uani 1 1 d . . .
H43 H 0.6222 0.8497 -0.1404 0.046 Uiso 1 1 calc R . .
C44 C 0.4640(3) 0.8633(3) -0.07308(15) 0.0334(8) Uani 1 1 d . . .
H44 H 0.4762 0.9362 -0.0720 0.040 Uiso 1 1 calc R . .
C45 C 0.3579(3) 0.8091(2) -0.03414(14) 0.0265(7) Uani 1 1 d . . .
C46 C 0.2650(3) 0.8640(2) 0.01025(14) 0.0256(7) Uani 1 1 d . . .
H46 H 0.3162 0.9363 0.0203 0.031 Uiso 1 1 calc R . .
C47 C -0.2031(4) 0.8602(2) 0.05891(17) 0.0323(7) Uani 1 1 d . . .
H47A H -0.2025 0.8931 0.0127 0.048 Uiso 1 1 calc R . .
H47B H -0.2624 0.8973 0.0882 0.048 Uiso 1 1 calc R . .
H47C H -0.2531 0.7890 0.0514 0.048 Uiso 1 1 calc R . .
C48 C -0.0968(3) 0.6386(2) 0.09163(15) 0.0231(6) Uani 1 1 d . . .
C49 C -0.1647(4) 0.6140(3) 0.20686(16) 0.0365(8) Uani 1 1 d . . .
H49A H -0.2697 0.6348 0.1930 0.055 Uiso 1 1 calc R . .
H49B H -0.1247 0.6356 0.2565 0.055 Uiso 1 1 calc R . .
H49C H -0.1714 0.5393 0.2020 0.055 Uiso 1 1 calc R . .
C50 C 0.4185(4) 0.6312(3) 0.14631(18) 0.0376(8) Uani 1 1 d . . .
H50A H 0.4417 0.5961 0.1042 0.056 Uiso 1 1 calc R . .
H50B H 0.4470 0.5915 0.1888 0.056 Uiso 1 1 calc R . .
H50C H 0.4795 0.6996 0.1520 0.056 Uiso 1 1 calc R . .
C51 C 0.3188(4) 0.8630(2) 0.14837(15) 0.0247(6) Uani 1 1 d . . .
C52 C 0.3221(4) 0.8919(3) 0.27104(16) 0.0457(9) Uani 1 1 d . . .
H52A H 0.4236 0.8655 0.2827 0.069 Uiso 1 1 calc R . .
H52B H 0.2574 0.8729 0.3081 0.069 Uiso 1 1 calc R . .
H52C H 0.3402 0.9668 0.2684 0.069 Uiso 1 1 calc R . .
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'
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
C1 O1 C21 113.2(2) . . ?
C22 O3 C23 116.8(2) . . ?
C3 O4 C24 113.4(2) . . ?
C25 O6 C26 116.3(2) . . ?
C27 O7 C47 112.4(2) . . ?
C48 O9 C49 116.6(2) . . ?
C29 O10 C50 113.0(2) . . ?
C51 O12 C52 116.3(2) . . ?
O1 C1 C5 117.2(2) . . ?
O1 C1 C4 120.4(2) . . ?
C5 C1 C4 91.1(2) . . ?
O1 C1 C2 117.0(2) . . ?
C5 C1 C2 114.7(2) . . ?
C4 C1 C2 91.2(2) . . ?
C22 C2 C3 124.9(2) . . ?
C22 C2 C12 118.7(2) . . ?
C3 C2 C12 90.3(2) . . ?
C22 C2 C1 114.8(2) . . ?
C3 C2 C1 88.8(2) . . ?
C12 C2 C1 114.1(2) . . ?
O4 C3 C13 116.2(2) . . ?
O4 C3 C2 119.8(2) . . ?
C13 C3 C2 91.3(2) . . ?
O4 C3 C4 117.4(2) . . ?
C13 C3 C4 115.4(2) . . ?
C2 C3 C4 91.5(2) . . ?
C25 C4 C20 118.2(2) . . ?
C25 C4 C1 126.7(2) . . ?
C20 C4 C1 89.8(2) . . ?
C25 C4 C3 114.8(2) . . ?
C20 C4 C3 113.8(2) . . ?
C1 C4 C3 88.5(2) . . ?
C6 C5 C1 118.2(2) . . ?
C6 C5 C20 119.1(2) . . ?
C1 C5 C20 89.2(2) . . ?
C6 C5 H5 109.6 . . ?
C1 C5 H5 109.6 . . ?
C20 C5 H5 109.6 . . ?
C11 C6 C7 118.9(3) . . ?
C11 C6 C5 119.4(3) . . ?
C7 C6 C5 121.7(3) . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C6 119.9(3) . . ?
C10 C11 C12 120.8(3) . . ?
C6 C11 C12 119.4(2) . . ?
C11 C12 C2 117.7(2) . . ?
C11 C12 C13 118.0(2) . . ?
C2 C12 C13 89.2(2) . . ?
C11 C12 H12 110.1 . . ?
C2 C12 H12 110.1 . . ?
C13 C12 H12 110.1 . . ?
C14 C13 C3 116.6(2) . . ?
C14 C13 C12 120.3(2) . . ?
C3 C13 C12 89.2(2) . . ?
C14 C13 H13 109.7 . . ?
C3 C13 H13 109.7 . . ?
C12 C13 H13 109.7 . . ?
C15 C14 C19 119.4(3) . . ?
C15 C14 C13 121.1(3) . . ?
C19 C14 C13 119.5(2) . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.0(3) . . ?
C18 C19 C20 120.8(3) . . ?
C14 C19 C20 119.2(3) . . ?
C19 C20 C4 116.9(2) . . ?
C19 C20 C5 119.3(2) . . ?
C4 C20 C5 89.9(2) . . ?
C19 C20 H20 109.8 . . ?
C4 C20 H20 109.8 . . ?
C5 C20 H20 109.8 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 O3 123.7(3) . . ?
O2 C22 C2 125.0(3) . . ?
O3 C22 C2 111.2(2) . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 O6 124.4(3) . . ?
O5 C25 C4 123.8(2) . . ?
O6 C25 C4 111.8(2) . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 C27 C31 116.3(2) . . ?
O7 C27 C30 120.6(2) . . ?
C31 C27 C30 90.5(2) . . ?
O7 C27 C28 118.6(2) . . ?
C31 C27 C28 114.2(2) . . ?
C30 C27 C28 91.0(2) . . ?
C48 C28 C29 122.0(2) . . ?
C48 C28 C38 117.9(2) . . ?
C29 C28 C38 90.3(2) . . ?
C48 C28 C27 116.8(2) . . ?
C29 C28 C27 89.3(2) . . ?
C38 C28 C27 114.6(2) . . ?
O10 C29 C39 116.2(2) . . ?
O10 C29 C28 119.4(2) . . ?
C39 C29 C28 91.4(2) . . ?
O10 C29 C30 117.7(2) . . ?
C39 C29 C30 115.5(2) . . ?
C28 C29 C30 91.2(2) . . ?
C51 C30 C46 116.4(2) . . ?
C51 C30 C27 125.9(2) . . ?
C46 C30 C27 90.4(2) . . ?
C51 C30 C29 116.9(2) . . ?
C46 C30 C29 113.5(2) . . ?
C27 C30 C29 88.5(2) . . ?
C32 C31 C27 118.3(2) . . ?
C32 C31 C46 118.8(2) . . ?
C27 C31 C46 89.5(2) . . ?
C32 C31 H31 109.6 . . ?
C27 C31 H31 109.6 . . ?
C46 C31 H31 109.6 . . ?
C33 C32 C37 119.9(3) . . ?
C33 C32 C31 121.1(3) . . ?
C37 C32 C31 119.0(2) . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 C36 119.6(3) . . ?
C32 C37 C38 119.4(2) . . ?
C36 C37 C38 120.9(3) . . ?
C37 C38 C28 117.7(2) . . ?
C37 C38 C39 118.3(2) . . ?
C28 C38 C39 89.4(2) . . ?
C37 C38 H38 110.0 . . ?
C28 C38 H38 110.0 . . ?
C39 C38 H38 110.0 . . ?
C40 C39 C29 117.2(2) . . ?
C40 C39 C38 119.3(2) . . ?
C29 C39 C38 88.9(2) . . ?
C40 C39 H39 109.9 . . ?
C29 C39 H39 109.9 . . ?
C38 C39 H39 109.9 . . ?
C45 C40 C41 119.7(3) . . ?
C45 C40 C39 119.2(3) . . ?
C41 C40 C39 121.0(3) . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.9(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C40 C45 C44 119.5(3) . . ?
C40 C45 C46 119.6(3) . . ?
C44 C45 C46 120.9(3) . . ?
C45 C46 C30 117.5(2) . . ?
C45 C46 C31 118.6(2) . . ?
C30 C46 C31 89.6(2) . . ?
C45 C46 H46 109.9 . . ?
C30 C46 H46 109.9 . . ?
C31 C46 H46 109.9 . . ?
O7 C47 H47A 109.5 . . ?
O7 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O7 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O8 C48 O9 123.6(3) . . ?
O8 C48 C28 125.4(3) . . ?
O9 C48 C28 111.0(2) . . ?
O9 C49 H49A 109.5 . . ?
O9 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O9 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O10 C50 H50A 109.5 . . ?
O10 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O10 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O11 C51 O12 123.7(3) . . ?
O11 C51 C30 123.6(3) . . ?
O12 C51 C30 112.7(2) . . ?
O12 C52 H52A 109.5 . . ?
O12 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O12 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
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
O1 C1 1.404(3) . ?
O1 C21 1.442(3) . ?
O2 C22 1.206(3) . ?
O3 C22 1.334(3) . ?
O3 C23 1.446(3) . ?
O4 C3 1.406(3) . ?
O4 C24 1.430(3) . ?
O6 C25 1.336(3) . ?
O6 C26 1.454(3) . ?
O5 C25 1.205(3) . ?
O7 C27 1.399(3) . ?
O7 C47 1.430(3) . ?
O8 C48 1.196(3) . ?
O9 C48 1.338(3) . ?
O9 C49 1.440(3) . ?
O10 C29 1.401(3) . ?
O10 C50 1.423(3) . ?
O11 C51 1.203(3) . ?
O12 C51 1.321(3) . ?
O12 C52 1.448(3) . ?
C1 C5 1.549(4) . ?
C1 C4 1.557(4) . ?
C1 C2 1.575(4) . ?
C2 C22 1.495(4) . ?
C2 C3 1.548(4) . ?
C2 C12 1.559(4) . ?
C3 C13 1.545(4) . ?
C3 C4 1.575(4) . ?
C4 C25 1.490(4) . ?
C4 C20 1.557(4) . ?
C5 C6 1.490(4) . ?
C5 C20 1.584(4) . ?
C5 H5 1.0000 . ?
C6 C11 1.395(4) . ?
C6 C7 1.396(4) . ?
C7 C8 1.384(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.494(4) . ?
C12 C13 1.590(4) . ?
C12 H12 1.0000 . ?
C13 C14 1.506(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.395(4) . ?
C14 C19 1.396(4) . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.497(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C31 1.554(4) . ?
C27 C30 1.561(4) . ?
C27 C28 1.568(4) . ?
C28 C48 1.496(4) . ?
C28 C29 1.547(4) . ?
C28 C38 1.551(4) . ?
C29 C39 1.543(4) . ?
C29 C30 1.576(4) . ?
C30 C51 1.495(4) . ?
C30 C46 1.553(4) . ?
C31 C32 1.488(4) . ?
C31 C46 1.586(4) . ?
C31 H31 1.0000 . ?
C32 C33 1.388(4) . ?
C32 C37 1.394(4) . ?
C33 C34 1.387(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.495(4) . ?
C38 C39 1.593(4) . ?
C38 H38 1.0000 . ?
C39 C40 1.493(4) . ?
C39 H39 1.0000 . ?
C40 C45 1.394(4) . ?
C40 C41 1.401(4) . ?
C41 C42 1.397(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.492(4) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
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
C21 O1 C1 C5 57.4(3) . . . . ?
C21 O1 C1 C4 166.5(2) . . . . ?
C21 O1 C1 C2 -84.6(3) . . . . ?
O1 C1 C2 C22 2.0(3) . . . . ?
C5 C1 C2 C22 -141.0(2) . . . . ?
C4 C1 C2 C22 127.3(2) . . . . ?
O1 C1 C2 C3 -126.4(2) . . . . ?
C5 C1 C2 C3 90.7(2) . . . . ?
C4 C1 C2 C3 -1.1(2) . . . . ?
O1 C1 C2 C12 143.8(2) . . . . ?
C5 C1 C2 C12 0.9(3) . . . . ?
C4 C1 C2 C12 -90.9(2) . . . . ?
C24 O4 C3 C13 57.4(3) . . . . ?
C24 O4 C3 C2 165.5(2) . . . . ?
C24 O4 C3 C4 -85.2(3) . . . . ?
C22 C2 C3 O4 4.4(4) . . . . ?
C12 C2 C3 O4 -121.8(2) . . . . ?
C1 C2 C3 O4 124.1(2) . . . . ?
C22 C2 C3 C13 125.8(3) . . . . ?
C12 C2 C3 C13 -0.3(2) . . . . ?
C1 C2 C3 C13 -114.4(2) . . . . ?
C22 C2 C3 C4 -118.7(3) . . . . ?
C12 C2 C3 C4 115.2(2) . . . . ?
C1 C2 C3 C4 1.12(19) . . . . ?
O1 C1 C4 C25 3.4(4) . . . . ?
C5 C1 C4 C25 126.1(3) . . . . ?
C2 C1 C4 C25 -119.1(3) . . . . ?
O1 C1 C4 C20 -122.6(3) . . . . ?
C5 C1 C4 C20 0.2(2) . . . . ?
C2 C1 C4 C20 114.9(2) . . . . ?
O1 C1 C4 C3 123.6(2) . . . . ?
C5 C1 C4 C3 -113.6(2) . . . . ?
C2 C1 C4 C3 1.11(19) . . . . ?
O4 C3 C4 C25 4.2(3) . . . . ?
C13 C3 C4 C25 -138.7(2) . . . . ?
C2 C3 C4 C25 129.2(2) . . . . ?
O4 C3 C4 C20 144.7(2) . . . . ?
C13 C3 C4 C20 1.8(3) . . . . ?
C2 C3 C4 C20 -90.3(2) . . . . ?
O4 C3 C4 C1 -126.1(2) . . . . ?
C13 C3 C4 C1 91.0(2) . . . . ?
C2 C3 C4 C1 -1.1(2) . . . . ?
O1 C1 C5 C6 -111.8(3) . . . . ?
C4 C1 C5 C6 122.8(3) . . . . ?
C2 C1 C5 C6 31.0(4) . . . . ?
O1 C1 C5 C20 125.2(2) . . . . ?
C4 C1 C5 C20 -0.2(2) . . . . ?
C2 C1 C5 C20 -92.0(2) . . . . ?
C1 C5 C6 C11 -32.8(4) . . . . ?
C20 C5 C6 C11 73.4(3) . . . . ?
C1 C5 C6 C7 147.2(3) . . . . ?
C20 C5 C6 C7 -106.6(3) . . . . ?
C11 C6 C7 C8 -1.1(4) . . . . ?
C5 C6 C7 C8 178.9(3) . . . . ?
C6 C7 C8 C9 1.2(4) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C9 C10 C11 C6 0.9(4) . . . . ?
C9 C10 C11 C12 -178.6(3) . . . . ?
C7 C6 C11 C10 0.0(4) . . . . ?
C5 C6 C11 C10 -179.9(2) . . . . ?
C7 C6 C11 C12 179.5(2) . . . . ?
C5 C6 C11 C12 -0.5(4) . . . . ?
C10 C11 C12 C2 -146.7(3) . . . . ?
C6 C11 C12 C2 33.8(4) . . . . ?
C10 C11 C12 C13 108.2(3) . . . . ?
C6 C11 C12 C13 -71.3(3) . . . . ?
C22 C2 C12 C11 107.8(3) . . . . ?
C3 C2 C12 C11 -121.3(3) . . . . ?
C1 C2 C12 C11 -32.4(3) . . . . ?
C22 C2 C12 C13 -130.7(3) . . . . ?
C3 C2 C12 C13 0.3(2) . . . . ?
C1 C2 C12 C13 89.1(2) . . . . ?
O4 C3 C13 C14 -111.4(3) . . . . ?
C2 C3 C13 C14 124.1(3) . . . . ?
C4 C3 C13 C14 31.9(3) . . . . ?
O4 C3 C13 C12 124.7(2) . . . . ?
C2 C3 C13 C12 0.3(2) . . . . ?
C4 C3 C13 C12 -92.0(2) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C2 C12 C13 C14 -121.0(3) . . . . ?
C11 C12 C13 C3 121.0(2) . . . . ?
C2 C12 C13 C3 -0.3(2) . . . . ?
C3 C13 C14 C15 143.8(3) . . . . ?
C12 C13 C14 C15 -110.2(3) . . . . ?
C3 C13 C14 C19 -34.5(4) . . . . ?
C12 C13 C14 C19 71.5(3) . . . . ?
C19 C14 C15 C16 -1.1(4) . . . . ?
C13 C14 C15 C16 -179.5(3) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C17 C18 C19 C14 -0.8(4) . . . . ?
C17 C18 C19 C20 179.2(3) . . . . ?
C15 C14 C19 C18 1.7(4) . . . . ?
C13 C14 C19 C18 -179.9(3) . . . . ?
C15 C14 C19 C20 -178.3(3) . . . . ?
C13 C14 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C4 -144.3(3) . . . . ?
C14 C19 C20 C4 35.7(4) . . . . ?
C18 C19 C20 C5 109.4(3) . . . . ?
C14 C19 C20 C5 -70.6(4) . . . . ?
C25 C4 C20 C19 104.1(3) . . . . ?
C1 C4 C20 C19 -123.3(3) . . . . ?
C3 C4 C20 C19 -35.0(3) . . . . ?
C25 C4 C20 C5 -132.8(3) . . . . ?
C1 C4 C20 C5 -0.2(2) . . . . ?
C3 C4 C20 C5 88.1(2) . . . . ?
C6 C5 C20 C19 -0.9(4) . . . . ?
C1 C5 C20 C19 121.3(3) . . . . ?
C6 C5 C20 C4 -122.0(3) . . . . ?
C1 C5 C20 C4 0.2(2) . . . . ?
C23 O3 C22 O2 -1.7(4) . . . . ?
C23 O3 C22 C2 177.0(2) . . . . ?
C3 C2 C22 O2 -148.1(3) . . . . ?
C12 C2 C22 O2 -35.2(4) . . . . ?
C1 C2 C22 O2 104.8(3) . . . . ?
C3 C2 C22 O3 33.2(4) . . . . ?
C12 C2 C22 O3 146.1(2) . . . . ?
C1 C2 C22 O3 -73.9(3) . . . . ?
C26 O6 C25 O5 -2.3(4) . . . . ?
C26 O6 C25 C4 176.7(2) . . . . ?
C20 C4 C25 O5 -32.6(4) . . . . ?
C1 C4 C25 O5 -145.9(3) . . . . ?
C3 C4 C25 O5 106.1(3) . . . . ?
C20 C4 C25 O6 148.3(2) . . . . ?
C1 C4 C25 O6 35.0(4) . . . . ?
C3 C4 C25 O6 -73.0(3) . . . . ?
C47 O7 C27 C31 66.6(3) . . . . ?
C47 O7 C27 C30 174.3(2) . . . . ?
C47 O7 C27 C28 -75.5(3) . . . . ?
O7 C27 C28 C48 -0.5(4) . . . . ?
C31 C27 C28 C48 -143.5(2) . . . . ?
C30 C27 C28 C48 125.5(2) . . . . ?
O7 C27 C28 C29 -126.6(2) . . . . ?
C31 C27 C28 C29 90.5(2) . . . . ?
C30 C27 C28 C29 -0.5(2) . . . . ?
O7 C27 C28 C38 143.4(2) . . . . ?
C31 C27 C28 C38 0.5(3) . . . . ?
C30 C27 C28 C38 -90.5(2) . . . . ?
C50 O10 C29 C39 60.5(3) . . . . ?
C50 O10 C29 C28 168.4(2) . . . . ?
C50 O10 C29 C30 -82.7(3) . . . . ?
C48 C28 C29 O10 1.9(4) . . . . ?
C38 C28 C29 O10 -121.8(2) . . . . ?
C27 C28 C29 O10 123.6(2) . . . . ?
C48 C28 C29 C39 123.3(3) . . . . ?
C38 C28 C29 C39 -0.5(2) . . . . ?
C27 C28 C29 C39 -115.0(2) . . . . ?
C48 C28 C29 C30 -121.2(3) . . . . ?
C38 C28 C29 C30 115.1(2) . . . . ?
C27 C28 C29 C30 0.47(19) . . . . ?
O7 C27 C30 C51 2.2(4) . . . . ?
C31 C27 C30 C51 123.5(3) . . . . ?
C28 C27 C30 C51 -122.3(3) . . . . ?
O7 C27 C30 C46 -121.6(2) . . . . ?
C31 C27 C30 C46 -0.2(2) . . . . ?
C28 C27 C30 C46 114.0(2) . . . . ?
O7 C27 C30 C29 124.9(2) . . . . ?
C31 C27 C30 C29 -113.7(2) . . . . ?
C28 C27 C30 C29 0.47(19) . . . . ?
O10 C29 C30 C51 5.3(4) . . . . ?
C39 C29 C30 C51 -138.2(2) . . . . ?
C28 C29 C30 C51 129.7(2) . . . . ?
O10 C29 C30 C46 145.3(2) . . . . ?
C39 C29 C30 C46 1.8(3) . . . . ?
C28 C29 C30 C46 -90.3(2) . . . . ?
O10 C29 C30 C27 -124.9(2) . . . . ?
C39 C29 C30 C27 91.6(2) . . . . ?
C28 C29 C30 C27 -0.5(2) . . . . ?
O7 C27 C31 C32 -112.0(3) . . . . ?
C30 C27 C31 C32 123.1(3) . . . . ?
C28 C27 C31 C32 31.8(3) . . . . ?
O7 C27 C31 C46 125.1(2) . . . . ?
C30 C27 C31 C46 0.2(2) . . . . ?
C28 C27 C31 C46 -91.1(2) . . . . ?
C27 C31 C32 C33 147.6(3) . . . . ?
C46 C31 C32 C33 -105.9(3) . . . . ?
C27 C31 C32 C37 -33.5(4) . . . . ?
C46 C31 C32 C37 73.0(3) . . . . ?
C37 C32 C33 C34 0.4(4) . . . . ?
C31 C32 C33 C34 179.3(3) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
C33 C34 C35 C36 0.3(5) . . . . ?
C34 C35 C36 C37 -0.6(4) . . . . ?
C33 C32 C37 C36 -0.7(4) . . . . ?
C31 C32 C37 C36 -179.6(2) . . . . ?
C33 C32 C37 C38 178.9(3) . . . . ?
C31 C32 C37 C38 0.0(4) . . . . ?
C35 C36 C37 C32 0.8(4) . . . . ?
C35 C36 C37 C38 -178.8(3) . . . . ?
C32 C37 C38 C28 33.6(4) . . . . ?
C36 C37 C38 C28 -146.8(3) . . . . ?
C32 C37 C38 C39 -72.0(3) . . . . ?
C36 C37 C38 C39 107.6(3) . . . . ?
C48 C28 C38 C37 111.4(3) . . . . ?
C29 C28 C38 C37 -121.6(3) . . . . ?
C27 C28 C38 C37 -32.2(3) . . . . ?
C48 C28 C38 C39 -126.6(2) . . . . ?
C29 C28 C38 C39 0.4(2) . . . . ?
C27 C28 C38 C39 89.8(2) . . . . ?
O10 C29 C39 C40 -112.8(3) . . . . ?
C28 C29 C39 C40 123.2(3) . . . . ?
C30 C29 C39 C40 31.3(3) . . . . ?
O10 C29 C39 C38 124.4(2) . . . . ?
C28 C29 C39 C38 0.4(2) . . . . ?
C30 C29 C39 C38 -91.5(2) . . . . ?
C37 C38 C39 C40 0.1(4) . . . . ?
C28 C38 C39 C40 -121.4(3) . . . . ?
C37 C38 C39 C29 121.0(3) . . . . ?
C28 C38 C39 C29 -0.4(2) . . . . ?
C29 C39 C40 C45 -34.4(4) . . . . ?
C38 C39 C40 C45 71.0(3) . . . . ?
C29 C39 C40 C41 144.6(3) . . . . ?
C38 C39 C40 C41 -110.0(3) . . . . ?
C45 C40 C41 C42 -1.3(4) . . . . ?
C39 C40 C41 C42 179.7(3) . . . . ?
C40 C41 C42 C43 -0.6(5) . . . . ?
C41 C42 C43 C44 1.9(5) . . . . ?
C42 C43 C44 C45 -1.3(5) . . . . ?
C41 C40 C45 C44 1.9(4) . . . . ?
C39 C40 C45 C44 -179.1(3) . . . . ?
C41 C40 C45 C46 -177.7(3) . . . . ?
C39 C40 C45 C46 1.3(4) . . . . ?
C43 C44 C45 C40 -0.7(4) . . . . ?
C43 C44 C45 C46 179.0(3) . . . . ?
C40 C45 C46 C30 33.8(4) . . . . ?
C44 C45 C46 C30 -145.9(3) . . . . ?
C40 C45 C46 C31 -72.2(3) . . . . ?
C44 C45 C46 C31 108.1(3) . . . . ?
C51 C30 C46 C45 106.6(3) . . . . ?
C27 C30 C46 C45 -122.2(3) . . . . ?
C29 C30 C46 C45 -33.6(3) . . . . ?
C51 C30 C46 C31 -131.0(2) . . . . ?
C27 C30 C46 C31 0.2(2) . . . . ?
C29 C30 C46 C31 88.8(2) . . . . ?
C32 C31 C46 C45 -1.1(4) . . . . ?
C27 C31 C46 C45 121.3(3) . . . . ?
C32 C31 C46 C30 -122.6(3) . . . . ?
C27 C31 C46 C30 -0.2(2) . . . . ?
C49 O9 C48 O8 0.5(4) . . . . ?
C49 O9 C48 C28 -179.0(2) . . . . ?
C29 C28 C48 O8 -133.0(3) . . . . ?
C38 C28 C48 O8 -23.2(4) . . . . ?
C27 C28 C48 O8 119.5(3) . . . . ?
C29 C28 C48 O9 46.4(3) . . . . ?
C38 C28 C48 O9 156.2(2) . . . . ?
C27 C28 C48 O9 -61.1(3) . . . . ?
C52 O12 C51 O11 0.0(4) . . . . ?
C52 O12 C51 C30 178.7(3) . . . . ?
C46 C30 C51 O11 -28.9(4) . . . . ?
C27 C30 C51 O11 -140.6(3) . . . . ?
C29 C30 C51 O11 109.9(3) . . . . ?
C46 C30 C51 O12 152.4(2) . . . . ?
C27 C30 C51 O12 40.7(4) . . . . ?
C29 C30 C51 O12 -68.7(3) . . . . ?
